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chibi-scheme/benchmarks/gabriel/nucleic2.sch
Alex Shinn 8b5eb68238 File descriptors maintain a reference count of ports open on them 
They can be close()d explicitly with close-file-descriptor, and
will close() on gc, but only explicitly closing the last port on
them will close the fileno.  Notably needed for network sockets
where we open separate input and output ports on the same socket.
2014-02-20 22:32:50 +09:00

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; File: "nucleic2.scm"
;
; Author: Marc Feeley (feeley@iro.umontreal.ca)
; Last modification by Feeley: June 6, 1994.
; Modified for R5RS Scheme by William D Clinger: 22 October 1996.
; Last modification by Clinger: 19 March 1999.
;
; This program is a modified version of the program described in
;
; M. Feeley, M. Turcotte, G. Lapalme. Using Multilisp for Solving
; Constraint Satisfaction Problems: an Application to Nucleic Acid 3D
; Structure Determination. Lisp and Symbolic Computation 7(2/3),
; 231-246, 1994.
;
; The differences between this program and the original are described in
;
; P.H. Hartel, M. Feeley, et al. Benchmarking Implementations of
; Functional Languages with "Pseudoknot", a Float-Intensive Benchmark.
; Journal of Functional Programming 6(4), 621-655, 1996.
; This procedure uses Marc Feeley's run-benchmark procedure to time
; the benchmark.
; PORTABILITY.
;
; This program should run in any R5RS-conforming implementation of Scheme.
; To run this program in an implementation that does not support the R5RS
; macro system, however, you will have to place a single quotation mark (')
; on the following line and also modify the "SYSTEM DEPENDENT CODE" below.
; ********** R5RS Scheme
(begin
(define-syntax FLOAT+ (syntax-rules () ((FLOAT+ x ...) (+ x ...))))
(define-syntax FLOAT- (syntax-rules () ((FLOAT- x ...) (- x ...))))
(define-syntax FLOAT* (syntax-rules () ((FLOAT* x ...) (* x ...))))
(define-syntax FLOAT/ (syntax-rules () ((FLOAT/ x ...) (/ x ...))))
(define-syntax FLOAT= (syntax-rules () ((FLOAT= x y) (= x y))))
(define-syntax FLOAT< (syntax-rules () ((FLOAT< x y) (< x y))))
(define-syntax FLOAT<= (syntax-rules () ((FLOAT<= x y) (<= x y))))
(define-syntax FLOAT> (syntax-rules () ((FLOAT> x y) (> x y))))
(define-syntax FLOAT>= (syntax-rules () ((FLOAT>= x y) (>= x y))))
(define-syntax FLOATsin (syntax-rules () ((FLOATsin x) (sin x))))
(define-syntax FLOATcos (syntax-rules () ((FLOATcos x) (cos x))))
(define-syntax FLOATatan (syntax-rules () ((FLOATatan x) (atan x))))
(define-syntax FLOATsqrt (syntax-rules () ((FLOATsqrt x) (sqrt x))))
(define-syntax FUTURE (syntax-rules () ((FUTURE x) x)))
(define-syntax TOUCH (syntax-rules () ((TOUCH x) x)))
(define-syntax define-structure
(syntax-rules ()
((define-structure #f
name make make-constant (select1 ...) (set1 ...))
(begin (define-syntax make
(syntax-rules ()
((make select1 ...)
(vector select1 ...))))
(define-syntax make-constant
(syntax-rules ()
; The vectors that are passed to make-constant aren't quoted.
((make-constant . args)
(constant-maker make . args))))
(define-selectors (select1 ...)
(0 1 2 3 4 5 6 7 8 9
10 11 12 13 14 15 16 17 18 19
20 21 22 23 24 25 26 27 28 29
30 31 32 33 34 35 36 37 38 39
40 41 42 43 44 45 46 47 48 49))
(define-setters (set1 ...)
(0 1 2 3 4 5 6 7 8 9
10 11 12 13 14 15 16 17 18 19
20 21 22 23 24 25 26 27 28 29
30 31 32 33 34 35 36 37 38 39
40 41 42 43 44 45 46 47 48 49))))
((define-structure pred?
name make make-constant (select1 ...) (set1 ...))
(begin (define-syntax pred?
(syntax-rules ()
((pred? v)
(and (vector? v) (eq? (vector-ref v 0) 'name)))))
(define-syntax make
(syntax-rules ()
((make select1 ...)
(vector 'name select1 ...))))
(define-syntax make-constant
(syntax-rules ()
; The vectors that are passed to make-constant aren't quoted.
((make-constant . args)
(constant-maker make . args))))
(define-selectors (select1 ...)
(1 2 3 4 5 6 7 8 9
10 11 12 13 14 15 16 17 18 19
20 21 22 23 24 25 26 27 28 29
30 31 32 33 34 35 36 37 38 39
40 41 42 43 44 45 46 47 48 49))
(define-setters (set1 ...)
(1 2 3 4 5 6 7 8 9
10 11 12 13 14 15 16 17 18 19
20 21 22 23 24 25 26 27 28 29
30 31 32 33 34 35 36 37 38 39
40 41 42 43 44 45 46 47 48 49))))))
(define-syntax constant-maker
(syntax-rules ()
; The quotation marks are added here.
((constant-maker make arg ...)
(make 'arg ...))))
(define-syntax define-selectors
(syntax-rules ()
((define-selectors (select) (i i1 ...))
(define-syntax select
(syntax-rules ()
((select v) (vector-ref v i)))))
((define-selectors (select select1 ...) (i i1 ...))
(begin (define-syntax select
(syntax-rules ()
((select v) (vector-ref v i))))
(define-selectors (select1 ...) (i1 ...))))))
(define-syntax define-setters
(syntax-rules ()
((define-setters (set) (i i1 ...))
(define-syntax set
(syntax-rules ()
((set v x) (vector-set! v i x)))))
((define-setters (set set1 ...) (i i1 ...))
(begin (define-syntax set
(syntax-rules ()
((set v x) (vector-set! v i x))))
(define-setters (set1 ...) (i1 ...))))))
(define-structure #f pt
make-pt make-constant-pt
(pt-x pt-y pt-z)
(pt-x-set! pt-y-set! pt-z-set!))
(define-structure #f tfo
make-tfo make-constant-tfo
(tfo-a tfo-b tfo-c tfo-d tfo-e tfo-f tfo-g tfo-h tfo-i tfo-tx tfo-ty tfo-tz)
(tfo-a-set! tfo-b-set! tfo-c-set! tfo-d-set! tfo-e-set! tfo-f-set!
tfo-g-set! tfo-h-set! tfo-i-set! tfo-tx-set! tfo-ty-set! tfo-tz-set!))
(define-structure nuc? nuc
make-nuc make-constant-nuc
(nuc-dgf-base-tfo ; defines the standard position for wc and wc-dumas
nuc-P-O3*-275-tfo ; defines the standard position for the connect function
nuc-P-O3*-180-tfo
nuc-P-O3*-60-tfo
nuc-P nuc-O1P nuc-O2P nuc-O5* nuc-C5*
nuc-H5* nuc-H5**
nuc-C4* nuc-H4* nuc-O4* nuc-C1* nuc-H1*
nuc-C2* nuc-H2**
nuc-O2* nuc-H2* nuc-C3* nuc-H3* nuc-O3*
nuc-N1 nuc-N3 nuc-C2 nuc-C4 nuc-C5 nuc-C6)
(nuc-dgf-base-tfo-set!
nuc-P-O3*-275-tfo-set!
nuc-P-O3*-180-tfo-set!
nuc-P-O3*-60-tfo-set!
nuc-P-set! nuc-O1P-set! nuc-O2P-set! nuc-O5*-set! nuc-C5*-set!
nuc-H5*-set! nuc-H5**-set!
nuc-C4*-set! nuc-H4*-set! nuc-O4*-set! nuc-C1*-set! nuc-H1*-set!
nuc-C2*-set! nuc-H2**-set!
nuc-O2*-set! nuc-H2*-set! nuc-C3*-set! nuc-H3*-set! nuc-O3*-set!
nuc-N1-set! nuc-N3-set! nuc-C2-set! nuc-C4-set! nuc-C5-set! nuc-C6-set!))
(define-structure rA? rA
make-rA make-constant-rA
(rA-dgf-base-tfo ; defines the standard position for wc and wc-dumas
rA-P-O3*-275-tfo ; defines the standard position for the connect function
rA-P-O3*-180-tfo
rA-P-O3*-60-tfo
rA-P rA-O1P rA-O2P rA-O5* rA-C5*
rA-H5* rA-H5**
rA-C4* rA-H4* rA-O4* rA-C1* rA-H1*
rA-C2* rA-H2**
rA-O2* rA-H2* rA-C3* rA-H3* rA-O3*
rA-N1 rA-N3 rA-C2 rA-C4 rA-C5 rA-C6
rA-N6 rA-N7 rA-N9 rA-C8
rA-H2 rA-H61 rA-H62 rA-H8)
(rA-dgf-base-tfo-set!
rA-P-O3*-275-tfo-set!
rA-P-O3*-180-tfo-set!
rA-P-O3*-60-tfo-set!
rA-P-set! rA-O1P-set! rA-O2P-set! rA-O5*-set! rA-C5*-set!
rA-H5*-set! rA-H5**-set!
rA-C4*-set! rA-H4*-set! rA-O4*-set! rA-C1*-set! rA-H1*-set!
rA-C2*-set! rA-H2**-set!
rA-O2*-set! rA-H2*-set! rA-C3*-set! rA-H3*-set! rA-O3*-set!
rA-N1-set! rA-N3-set! rA-C2-set! rA-C4-set! rA-C5-set! rA-C6-set!
rA-N6-set! rA-N7-set! rA-N9-set! rA-C8-set!
rA-H2-set! rA-H61-set! rA-H62-set! rA-H8-set!))
(define-structure rC? rC
make-rC make-constant-rC
(rC-dgf-base-tfo ; defines the standard position for wc and wc-dumas
rC-P-O3*-275-tfo ; defines the standard position for the connect function
rC-P-O3*-180-tfo
rC-P-O3*-60-tfo
rC-P rC-O1P rC-O2P rC-O5* rC-C5*
rC-H5* rC-H5**
rC-C4* rC-H4* rC-O4* rC-C1* rC-H1*
rC-C2* rC-H2**
rC-O2* rC-H2* rC-C3* rC-H3* rC-O3*
rC-N1 rC-N3 rC-C2 rC-C4 rC-C5 rC-C6
rC-N4 rC-O2 rC-H41 rC-H42 rC-H5 rC-H6)
(rC-dgf-base-tfo-set!
rC-P-O3*-275-tfo-set!
rC-P-O3*-180-tfo-set!
rC-P-O3*-60-tfo-set!
rC-P-set! rC-O1P-set! rC-O2P-set! rC-O5*-set! rC-C5*-set!
rC-H5*-set! rC-H5**-set!
rC-C4*-set! rC-H4*-set! rC-O4*-set! rC-C1*-set! rC-H1*-set!
rC-C2*-set! rC-H2**-set!
rC-O2*-set! rC-H2*-set! rC-C3*-set! rC-H3*-set! rC-O3*-set!
rC-N1-set! rC-N3-set! rC-C2-set! rC-C4-set! rC-C5-set! rC-C6-set!
rC-N4-set! rC-O2-set! rC-H41-set! rC-H42-set! rC-H5-set! rC-H6-set!))
(define-structure rG? rG
make-rG make-constant-rG
(rG-dgf-base-tfo ; defines the standard position for wc and wc-dumas
rG-P-O3*-275-tfo ; defines the standard position for the connect function
rG-P-O3*-180-tfo
rG-P-O3*-60-tfo
rG-P rG-O1P rG-O2P rG-O5* rG-C5*
rG-H5* rG-H5**
rG-C4* rG-H4* rG-O4* rG-C1* rG-H1*
rG-C2* rG-H2**
rG-O2* rG-H2* rG-C3* rG-H3* rG-O3*
rG-N1 rG-N3 rG-C2 rG-C4 rG-C5 rG-C6
rG-N2 rG-N7 rG-N9 rG-C8 rG-O6
rG-H1 rG-H21 rG-H22 rG-H8)
(rG-dgf-base-tfo-set!
rG-P-O3*-275-tfo-set!
rG-P-O3*-180-tfo-set!
rG-P-O3*-60-tfo-set!
rG-P-set! rG-O1P-set! rG-O2P-set! rG-O5*-set! rG-C5*-set!
rG-H5*-set! rG-H5**-set!
rG-C4*-set! rG-H4*-set! rG-O4*-set! rG-C1*-set! rG-H1*-set!
rG-C2*-set! rG-H2**-set!
rG-O2*-set! rG-H2*-set! rG-C3*-set! rG-H3*-set! rG-O3*-set!
rG-N1-set! rG-N3-set! rG-C2-set! rG-C4-set! rG-C5-set! rG-C6-set!
rG-N2-set! rG-N7-set! rG-N9-set! rG-C8-set! rG-O6-set!
rG-H1-set! rG-H21-set! rG-H22-set! rG-H8-set!))
(define-structure rU? rU
make-rU make-constant-rU
(rU-dgf-base-tfo ; defines the standard position for wc and wc-dumas
rU-P-O3*-275-tfo ; defines the standard position for the connect function
rU-P-O3*-180-tfo
rU-P-O3*-60-tfo
rU-P rU-O1P rU-O2P rU-O5* rU-C5*
rU-H5* rU-H5**
rU-C4* rU-H4* rU-O4* rU-C1* rU-H1*
rU-C2* rU-H2**
rU-O2* rU-H2* rU-C3* rU-H3* rU-O3*
rU-N1 rU-N3 rU-C2 rU-C4 rU-C5 rU-C6
rU-O2 rU-O4 rU-H3 rU-H5 rU-H6)
(rU-dgf-base-tfo-set!
rU-P-O3*-275-tfo-set!
rU-P-O3*-180-tfo-set!
rU-P-O3*-60-tfo-set!
rU-P-set! rU-O1P-set! rU-O2P-set! rU-O5*-set! rU-C5*-set!
rU-H5*-set! rU-H5**-set!
rU-C4*-set! rU-H4*-set! rU-O4*-set! rU-C1*-set! rU-H1*-set!
rU-C2*-set! rU-H2**-set!
rU-O2*-set! rU-H2*-set! rU-C3*-set! rU-H3*-set! rU-O3*-set!
rU-N1-set! rU-N3-set! rU-C2-set! rU-C4-set! rU-C5-set! rU-C6-set!
rU-O2-set! rU-O4-set! rU-H3-set! rU-H5-set! rU-H6-set!))
(define-structure #f var
make-var make-constant-var
(var-id var-tfo var-nuc)
(var-id-set! var-tfo-set! var-nuc-set!))
; Comment out the next three syntax definitions if you want
; lazy computation.
(define-syntax mk-var
(syntax-rules ()
((mk-var i tfo nuc)
(make-var i tfo nuc))))
(define-syntax absolute-pos
(syntax-rules ()
((absolute-pos var p)
(tfo-apply (var-tfo var) p))))
(define-syntax lazy-computation-of
(syntax-rules ()
((lazy-computation-of expr)
expr)))
; Uncomment the next three syntax definitions if you want
; lazy computation.
; (define-syntax mk-var
; (syntax-rules ()
; ((mk-var i tfo nuc)
; (make-var i tfo (make-relative-nuc tfo nuc)))))
;
; (define-syntax absolute-pos
; (syntax-rules ()
; ((absolute-pos var p)
; (force p))))
;
; (define-syntax lazy-computation-of
; (syntax-rules ()
; ((lazy-computation-of expr)
; (delay expr))))
(define-syntax atom-pos
(syntax-rules ()
((atom-pos atom var)
(let ((v var))
(absolute-pos v (atom (var-nuc v)))))))
)
; -- MATH UTILITIES -----------------------------------------------------------
(define constant-pi 3.14159265358979323846)
(define constant-minus-pi -3.14159265358979323846)
(define constant-pi/2 1.57079632679489661923)
(define constant-minus-pi/2 -1.57079632679489661923)
(define (math-atan2 y x)
(cond ((FLOAT> x 0.0)
(FLOATatan (FLOAT/ y x)))
((FLOAT< y 0.0)
(if (FLOAT= x 0.0)
constant-minus-pi/2
(FLOAT+ (FLOATatan (FLOAT/ y x)) constant-minus-pi)))
(else
(if (FLOAT= x 0.0)
constant-pi/2
(FLOAT+ (FLOATatan (FLOAT/ y x)) constant-pi)))))
; -- POINTS -------------------------------------------------------------------
(define (pt-sub p1 p2)
(make-pt (FLOAT- (pt-x p1) (pt-x p2))
(FLOAT- (pt-y p1) (pt-y p2))
(FLOAT- (pt-z p1) (pt-z p2))))
(define (pt-dist p1 p2)
(let ((dx (FLOAT- (pt-x p1) (pt-x p2)))
(dy (FLOAT- (pt-y p1) (pt-y p2)))
(dz (FLOAT- (pt-z p1) (pt-z p2))))
(FLOATsqrt (FLOAT+ (FLOAT* dx dx) (FLOAT* dy dy) (FLOAT* dz dz)))))
(define (pt-phi p)
(let* ((x (pt-x p))
(y (pt-y p))
(z (pt-z p))
(b (math-atan2 x z)))
(math-atan2 (FLOAT+ (FLOAT* (FLOATcos b) z) (FLOAT* (FLOATsin b) x)) y)))
(define (pt-theta p)
(math-atan2 (pt-x p) (pt-z p)))
; -- COORDINATE TRANSFORMATIONS -----------------------------------------------
; The notation for the transformations follows "Paul, R.P. (1981) Robot
; Manipulators. MIT Press." with the exception that our transformation
; matrices don't have the perspective terms and are the transpose of
; Paul's one. See also "M\"antyl\"a, M. (1985) An Introduction to
; Solid Modeling, Computer Science Press" Appendix A.
;
; The components of a transformation matrix are named like this:
;
; a b c
; d e f
; g h i
; tx ty tz
;
; The components tx, ty, and tz are the translation vector.
(define tfo-id ; the identity transformation matrix
'#(1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
0.0 0.0 0.0))
; The function "tfo-apply" multiplies a transformation matrix, tfo, by a
; point vector, p. The result is a new point.
(define (tfo-apply tfo p)
(let ((x (pt-x p))
(y (pt-y p))
(z (pt-z p)))
(make-pt
(FLOAT+ (FLOAT* x (tfo-a tfo))
(FLOAT* y (tfo-d tfo))
(FLOAT* z (tfo-g tfo))
(tfo-tx tfo))
(FLOAT+ (FLOAT* x (tfo-b tfo))
(FLOAT* y (tfo-e tfo))
(FLOAT* z (tfo-h tfo))
(tfo-ty tfo))
(FLOAT+ (FLOAT* x (tfo-c tfo))
(FLOAT* y (tfo-f tfo))
(FLOAT* z (tfo-i tfo))
(tfo-tz tfo)))))
; The function "tfo-combine" multiplies two transformation matrices A and B.
; The result is a new matrix which cumulates the transformations described
; by A and B.
(define (tfo-combine A B)
(make-tfo
(FLOAT+ (FLOAT* (tfo-a A) (tfo-a B))
(FLOAT* (tfo-b A) (tfo-d B))
(FLOAT* (tfo-c A) (tfo-g B)))
(FLOAT+ (FLOAT* (tfo-a A) (tfo-b B))
(FLOAT* (tfo-b A) (tfo-e B))
(FLOAT* (tfo-c A) (tfo-h B)))
(FLOAT+ (FLOAT* (tfo-a A) (tfo-c B))
(FLOAT* (tfo-b A) (tfo-f B))
(FLOAT* (tfo-c A) (tfo-i B)))
(FLOAT+ (FLOAT* (tfo-d A) (tfo-a B))
(FLOAT* (tfo-e A) (tfo-d B))
(FLOAT* (tfo-f A) (tfo-g B)))
(FLOAT+ (FLOAT* (tfo-d A) (tfo-b B))
(FLOAT* (tfo-e A) (tfo-e B))
(FLOAT* (tfo-f A) (tfo-h B)))
(FLOAT+ (FLOAT* (tfo-d A) (tfo-c B))
(FLOAT* (tfo-e A) (tfo-f B))
(FLOAT* (tfo-f A) (tfo-i B)))
(FLOAT+ (FLOAT* (tfo-g A) (tfo-a B))
(FLOAT* (tfo-h A) (tfo-d B))
(FLOAT* (tfo-i A) (tfo-g B)))
(FLOAT+ (FLOAT* (tfo-g A) (tfo-b B))
(FLOAT* (tfo-h A) (tfo-e B))
(FLOAT* (tfo-i A) (tfo-h B)))
(FLOAT+ (FLOAT* (tfo-g A) (tfo-c B))
(FLOAT* (tfo-h A) (tfo-f B))
(FLOAT* (tfo-i A) (tfo-i B)))
(FLOAT+ (FLOAT* (tfo-tx A) (tfo-a B))
(FLOAT* (tfo-ty A) (tfo-d B))
(FLOAT* (tfo-tz A) (tfo-g B))
(tfo-tx B))
(FLOAT+ (FLOAT* (tfo-tx A) (tfo-b B))
(FLOAT* (tfo-ty A) (tfo-e B))
(FLOAT* (tfo-tz A) (tfo-h B))
(tfo-ty B))
(FLOAT+ (FLOAT* (tfo-tx A) (tfo-c B))
(FLOAT* (tfo-ty A) (tfo-f B))
(FLOAT* (tfo-tz A) (tfo-i B))
(tfo-tz B))))
; The function "tfo-inv-ortho" computes the inverse of a homogeneous
; transformation matrix.
(define (tfo-inv-ortho tfo)
(let* ((tx (tfo-tx tfo))
(ty (tfo-ty tfo))
(tz (tfo-tz tfo)))
(make-tfo
(tfo-a tfo) (tfo-d tfo) (tfo-g tfo)
(tfo-b tfo) (tfo-e tfo) (tfo-h tfo)
(tfo-c tfo) (tfo-f tfo) (tfo-i tfo)
(FLOAT- (FLOAT+ (FLOAT* (tfo-a tfo) tx)
(FLOAT* (tfo-b tfo) ty)
(FLOAT* (tfo-c tfo) tz)))
(FLOAT- (FLOAT+ (FLOAT* (tfo-d tfo) tx)
(FLOAT* (tfo-e tfo) ty)
(FLOAT* (tfo-f tfo) tz)))
(FLOAT- (FLOAT+ (FLOAT* (tfo-g tfo) tx)
(FLOAT* (tfo-h tfo) ty)
(FLOAT* (tfo-i tfo) tz))))))
; Given three points p1, p2, and p3, the function "tfo-align" computes
; a transformation matrix such that point p1 gets mapped to (0,0,0), p2 gets
; mapped to the Y axis and p3 gets mapped to the YZ plane.
(define (tfo-align p1 p2 p3)
(let* ((x1 (pt-x p1)) (y1 (pt-y p1)) (z1 (pt-z p1))
(x3 (pt-x p3)) (y3 (pt-y p3)) (z3 (pt-z p3))
(x31 (FLOAT- x3 x1)) (y31 (FLOAT- y3 y1)) (z31 (FLOAT- z3 z1))
(rotpY (pt-sub p2 p1))
(Phi (pt-phi rotpY))
(Theta (pt-theta rotpY))
(sinP (FLOATsin Phi))
(sinT (FLOATsin Theta))
(cosP (FLOATcos Phi))
(cosT (FLOATcos Theta))
(sinPsinT (FLOAT* sinP sinT))
(sinPcosT (FLOAT* sinP cosT))
(cosPsinT (FLOAT* cosP sinT))
(cosPcosT (FLOAT* cosP cosT))
(rotpZ
(make-pt
(FLOAT- (FLOAT* cosT x31)
(FLOAT* sinT z31))
(FLOAT+ (FLOAT* sinPsinT x31)
(FLOAT* cosP y31)
(FLOAT* sinPcosT z31))
(FLOAT+ (FLOAT* cosPsinT x31)
(FLOAT- (FLOAT* sinP y31))
(FLOAT* cosPcosT z31))))
(Rho (pt-theta rotpZ))
(cosR (FLOATcos Rho))
(sinR (FLOATsin Rho))
(x (FLOAT+ (FLOAT- (FLOAT* x1 cosT))
(FLOAT* z1 sinT)))
(y (FLOAT- (FLOAT- (FLOAT- (FLOAT* x1 sinPsinT))
(FLOAT* y1 cosP))
(FLOAT* z1 sinPcosT)))
(z (FLOAT- (FLOAT+ (FLOAT- (FLOAT* x1 cosPsinT))
(FLOAT* y1 sinP))
(FLOAT* z1 cosPcosT))))
(make-tfo
(FLOAT- (FLOAT* cosT cosR) (FLOAT* cosPsinT sinR))
sinPsinT
(FLOAT+ (FLOAT* cosT sinR) (FLOAT* cosPsinT cosR))
(FLOAT* sinP sinR)
cosP
(FLOAT- (FLOAT* sinP cosR))
(FLOAT- (FLOAT- (FLOAT* sinT cosR)) (FLOAT* cosPcosT sinR))
sinPcosT
(FLOAT+ (FLOAT- (FLOAT* sinT sinR)) (FLOAT* cosPcosT cosR))
(FLOAT- (FLOAT* x cosR) (FLOAT* z sinR))
y
(FLOAT+ (FLOAT* x sinR) (FLOAT* z cosR)))))
; -- NUCLEIC ACID CONFORMATIONS DATA BASE -------------------------------------
; Numbering of atoms follows the paper:
;
; IUPAC-IUB Joint Commission on Biochemical Nomenclature (JCBN)
; (1983) Abbreviations and Symbols for the Description of
; Conformations of Polynucleotide Chains. Eur. J. Biochem 131,
; 9-15.
;
; In the atom names, we have used "*" instead of "'".
; Define part common to all 4 nucleotide types.
; Define remaining atoms for each nucleotide type.
; Database of nucleotide conformations:
(define rA
(make-constant-rA
#( -0.0018 -0.8207 0.5714 ; dgf-base-tfo
0.2679 -0.5509 -0.7904
0.9634 0.1517 0.2209
0.0073 8.4030 0.6232)
#( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
-0.0433 -0.4257 0.9038
-0.5788 0.7480 0.3246
1.5227 6.9114 -7.0765)
#( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
0.4552 0.6637 0.5935
-0.8042 0.0203 0.5941
-6.9472 -4.1186 -5.9108)
#( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
-0.8247 0.5587 -0.0878
0.0426 0.2162 0.9754
6.2694 -7.0540 3.3316)
#( 2.8930 8.5380 -3.3280) ; P
#( 1.6980 7.6960 -3.5570) ; O1P
#( 3.2260 9.5010 -4.4020) ; O2P
#( 4.1590 7.6040 -3.0340) ; O5*
#( 5.4550 8.2120 -2.8810) ; C5*
#( 5.4546 8.8508 -1.9978) ; H5*
#( 5.7588 8.6625 -3.8259) ; H5**
#( 6.4970 7.1480 -2.5980) ; C4*
#( 7.4896 7.5919 -2.5214) ; H4*
#( 6.1630 6.4860 -1.3440) ; O4*
#( 6.5400 5.1200 -1.4190) ; C1*
#( 7.2763 4.9681 -0.6297) ; H1*
#( 7.1940 4.8830 -2.7770) ; C2*
#( 6.8667 3.9183 -3.1647) ; H2**
#( 8.5860 5.0910 -2.6140) ; O2*
#( 8.9510 4.7626 -1.7890) ; H2*
#( 6.5720 6.0040 -3.6090) ; C3*
#( 5.5636 5.7066 -3.8966) ; H3*
#( 7.3801 6.3562 -4.7350) ; O3*
#( 4.7150 0.4910 -0.1360) ; N1
#( 6.3490 2.1730 -0.6020) ; N3
#( 5.9530 0.9650 -0.2670) ; C2
#( 5.2900 2.9790 -0.8260) ; C4
#( 3.9720 2.6390 -0.7330) ; C5
#( 3.6770 1.3160 -0.3660) ; C6
#( 2.4280 0.8450 -0.2360) ; N6
#( 3.1660 3.7290 -1.0360) ; N7
#( 5.3170 4.2990 -1.1930) ; N9
#( 4.0100 4.6780 -1.2990) ; C8
#( 6.6890 0.1903 -0.0518) ; H2
#( 1.6470 1.4460 -0.4040) ; H61
#( 2.2780 -0.1080 -0.0280) ; H62
#( 3.4421 5.5744 -1.5482) ; H8
))
(define rA01
(make-constant-rA
#( -0.0043 -0.8175 0.5759 ; dgf-base-tfo
0.2617 -0.5567 -0.7884
0.9651 0.1473 0.2164
0.0359 8.3929 0.5532)
#( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
-0.0433 -0.4257 0.9038
-0.5788 0.7480 0.3246
1.5227 6.9114 -7.0765)
#( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
0.4552 0.6637 0.5935
-0.8042 0.0203 0.5941
-6.9472 -4.1186 -5.9108)
#( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
-0.8247 0.5587 -0.0878
0.0426 0.2162 0.9754
6.2694 -7.0540 3.3316)
#( 2.8930 8.5380 -3.3280) ; P
#( 1.6980 7.6960 -3.5570) ; O1P
#( 3.2260 9.5010 -4.4020) ; O2P
#( 4.1590 7.6040 -3.0340) ; O5*
#( 5.4352 8.2183 -2.7757) ; C5*
#( 5.3830 8.7883 -1.8481) ; H5*
#( 5.7729 8.7436 -3.6691) ; H5**
#( 6.4830 7.1518 -2.5252) ; C4*
#( 7.4749 7.5972 -2.4482) ; H4*
#( 6.1626 6.4620 -1.2827) ; O4*
#( 6.5431 5.0992 -1.3905) ; C1*
#( 7.2871 4.9328 -0.6114) ; H1*
#( 7.1852 4.8935 -2.7592) ; C2*
#( 6.8573 3.9363 -3.1645) ; H2**
#( 8.5780 5.1025 -2.6046) ; O2*
#( 8.9516 4.7577 -1.7902) ; H2*
#( 6.5522 6.0300 -3.5612) ; C3*
#( 5.5420 5.7356 -3.8459) ; H3*
#( 7.3487 6.4089 -4.6867) ; O3*
#( 4.7442 0.4514 -0.1390) ; N1
#( 6.3687 2.1459 -0.5926) ; N3
#( 5.9795 0.9335 -0.2657) ; C2
#( 5.3052 2.9471 -0.8125) ; C4
#( 3.9891 2.5987 -0.7230) ; C5
#( 3.7016 1.2717 -0.3647) ; C6
#( 2.4553 0.7925 -0.2390) ; N6
#( 3.1770 3.6859 -1.0198) ; N7
#( 5.3247 4.2695 -1.1710) ; N9
#( 4.0156 4.6415 -1.2759) ; C8
#( 6.7198 0.1618 -0.0547) ; H2
#( 1.6709 1.3900 -0.4039) ; H61
#( 2.3107 -0.1627 -0.0373) ; H62
#( 3.4426 5.5361 -1.5199) ; H8
))
(define rA02
(make-constant-rA
#( 0.5566 0.0449 0.8296 ; dgf-base-tfo
0.5125 0.7673 -0.3854
-0.6538 0.6397 0.4041
-9.1161 -3.7679 -2.9968)
#( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
-0.0433 -0.4257 0.9038
-0.5788 0.7480 0.3246
1.5227 6.9114 -7.0765)
#( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
0.4552 0.6637 0.5935
-0.8042 0.0203 0.5941
-6.9472 -4.1186 -5.9108)
#( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
-0.8247 0.5587 -0.0878
0.0426 0.2162 0.9754
6.2694 -7.0540 3.3316)
#( 2.8930 8.5380 -3.3280) ; P
#( 1.6980 7.6960 -3.5570) ; O1P
#( 3.2260 9.5010 -4.4020) ; O2P
#( 4.1590 7.6040 -3.0340) ; O5*
#( 4.5778 6.6594 -4.0364) ; C5*
#( 4.9220 7.1963 -4.9204) ; H5*
#( 3.7996 5.9091 -4.1764) ; H5**
#( 5.7873 5.8869 -3.5482) ; C4*
#( 6.0405 5.0875 -4.2446) ; H4*
#( 6.9135 6.8036 -3.4310) ; O4*
#( 7.7293 6.4084 -2.3392) ; C1*
#( 8.7078 6.1815 -2.7624) ; H1*
#( 7.1305 5.1418 -1.7347) ; C2*
#( 7.2040 5.1982 -0.6486) ; H2**
#( 7.7417 4.0392 -2.3813) ; O2*
#( 8.6785 4.1443 -2.5630) ; H2*
#( 5.6666 5.2728 -2.1536) ; C3*
#( 5.1747 5.9805 -1.4863) ; H3*
#( 4.9997 4.0086 -2.1973) ; O3*
#( 10.3245 8.5459 1.5467) ; N1
#( 9.8051 6.9432 -0.1497) ; N3
#( 10.5175 7.4328 0.8408) ; C2
#( 8.7523 7.7422 -0.4228) ; C4
#( 8.4257 8.9060 0.2099) ; C5
#( 9.2665 9.3242 1.2540) ; C6
#( 9.0664 10.4462 1.9610) ; N6
#( 7.2750 9.4537 -0.3428) ; N7
#( 7.7962 7.5519 -1.3859) ; N9
#( 6.9479 8.6157 -1.2771) ; C8
#( 11.4063 6.9047 1.1859) ; H2
#( 8.2845 11.0341 1.7552) ; H61
#( 9.6584 10.6647 2.7198) ; H62
#( 6.0430 8.9853 -1.7594) ; H8
))
(define rA03
(make-constant-rA
#( -0.5021 0.0731 0.8617 ; dgf-base-tfo
-0.8112 0.3054 -0.4986
-0.2996 -0.9494 -0.0940
6.4273 -5.1944 -3.7807)
#( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
-0.0433 -0.4257 0.9038
-0.5788 0.7480 0.3246
1.5227 6.9114 -7.0765)
#( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
0.4552 0.6637 0.5935
-0.8042 0.0203 0.5941
-6.9472 -4.1186 -5.9108)
#( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
-0.8247 0.5587 -0.0878
0.0426 0.2162 0.9754
6.2694 -7.0540 3.3316)
#( 2.8930 8.5380 -3.3280) ; P
#( 1.6980 7.6960 -3.5570) ; O1P
#( 3.2260 9.5010 -4.4020) ; O2P
#( 4.1590 7.6040 -3.0340) ; O5*
#( 4.1214 6.7116 -1.9049) ; C5*
#( 3.3465 5.9610 -2.0607) ; H5*
#( 4.0789 7.2928 -0.9837) ; H5**
#( 5.4170 5.9293 -1.8186) ; C4*
#( 5.4506 5.3400 -0.9023) ; H4*
#( 5.5067 5.0417 -2.9703) ; O4*
#( 6.8650 4.9152 -3.3612) ; C1*
#( 7.1090 3.8577 -3.2603) ; H1*
#( 7.7152 5.7282 -2.3894) ; C2*
#( 8.5029 6.2356 -2.9463) ; H2**
#( 8.1036 4.8568 -1.3419) ; O2*
#( 8.3270 3.9651 -1.6184) ; H2*
#( 6.7003 6.7565 -1.8911) ; C3*
#( 6.5898 7.5329 -2.6482) ; H3*
#( 7.0505 7.2878 -0.6105) ; O3*
#( 9.6740 4.7656 -7.6614) ; N1
#( 9.0739 4.3013 -5.3941) ; N3
#( 9.8416 4.2192 -6.4581) ; C2
#( 7.9885 5.0632 -5.6446) ; C4
#( 7.6822 5.6856 -6.8194) ; C5
#( 8.5831 5.5215 -7.8840) ; C6
#( 8.4084 6.0747 -9.0933) ; N6
#( 6.4857 6.3816 -6.7035) ; N7
#( 6.9740 5.3703 -4.7760) ; N9
#( 6.1133 6.1613 -5.4808) ; C8
#( 10.7627 3.6375 -6.4220) ; H2
#( 7.6031 6.6390 -9.2733) ; H61
#( 9.1004 5.9708 -9.7893) ; H62
#( 5.1705 6.6830 -5.3167) ; H8
))
(define rA04
(make-constant-rA
#( -0.5426 -0.8175 0.1929 ; dgf-base-tfo
0.8304 -0.5567 -0.0237
0.1267 0.1473 0.9809
-0.5075 8.3929 0.2229)
#( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
-0.0433 -0.4257 0.9038
-0.5788 0.7480 0.3246
1.5227 6.9114 -7.0765)
#( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
0.4552 0.6637 0.5935
-0.8042 0.0203 0.5941
-6.9472 -4.1186 -5.9108)
#( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
-0.8247 0.5587 -0.0878
0.0426 0.2162 0.9754
6.2694 -7.0540 3.3316)
#( 2.8930 8.5380 -3.3280) ; P
#( 1.6980 7.6960 -3.5570) ; O1P
#( 3.2260 9.5010 -4.4020) ; O2P
#( 4.1590 7.6040 -3.0340) ; O5*
#( 5.4352 8.2183 -2.7757) ; C5*
#( 5.3830 8.7883 -1.8481) ; H5*
#( 5.7729 8.7436 -3.6691) ; H5**
#( 6.4830 7.1518 -2.5252) ; C4*
#( 7.4749 7.5972 -2.4482) ; H4*
#( 6.1626 6.4620 -1.2827) ; O4*
#( 6.5431 5.0992 -1.3905) ; C1*
#( 7.2871 4.9328 -0.6114) ; H1*
#( 7.1852 4.8935 -2.7592) ; C2*
#( 6.8573 3.9363 -3.1645) ; H2**
#( 8.5780 5.1025 -2.6046) ; O2*
#( 8.9516 4.7577 -1.7902) ; H2*
#( 6.5522 6.0300 -3.5612) ; C3*
#( 5.5420 5.7356 -3.8459) ; H3*
#( 7.3487 6.4089 -4.6867) ; O3*
#( 3.6343 2.6680 2.0783) ; N1
#( 5.4505 3.9805 1.2446) ; N3
#( 4.7540 3.3816 2.1851) ; C2
#( 4.8805 3.7951 0.0354) ; C4
#( 3.7416 3.0925 -0.2305) ; C5
#( 3.0873 2.4980 0.8606) ; C6
#( 1.9600 1.7805 0.7462) ; N6
#( 3.4605 3.1184 -1.5906) ; N7
#( 5.3247 4.2695 -1.1710) ; N9
#( 4.4244 3.8244 -2.0953) ; C8
#( 5.0814 3.4352 3.2234) ; H2
#( 1.5423 1.6454 -0.1520) ; H61
#( 1.5716 1.3398 1.5392) ; H62
#( 4.2675 3.8876 -3.1721) ; H8
))
(define rA05
(make-constant-rA
#( -0.5891 0.0449 0.8068 ; dgf-base-tfo
0.5375 0.7673 0.3498
-0.6034 0.6397 -0.4762
-0.3019 -3.7679 -9.5913)
#( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
-0.0433 -0.4257 0.9038
-0.5788 0.7480 0.3246
1.5227 6.9114 -7.0765)
#( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
0.4552 0.6637 0.5935
-0.8042 0.0203 0.5941
-6.9472 -4.1186 -5.9108)
#( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
-0.8247 0.5587 -0.0878
0.0426 0.2162 0.9754
6.2694 -7.0540 3.3316)
#( 2.8930 8.5380 -3.3280) ; P
#( 1.6980 7.6960 -3.5570) ; O1P
#( 3.2260 9.5010 -4.4020) ; O2P
#( 4.1590 7.6040 -3.0340) ; O5*
#( 4.5778 6.6594 -4.0364) ; C5*
#( 4.9220 7.1963 -4.9204) ; H5*
#( 3.7996 5.9091 -4.1764) ; H5**
#( 5.7873 5.8869 -3.5482) ; C4*
#( 6.0405 5.0875 -4.2446) ; H4*
#( 6.9135 6.8036 -3.4310) ; O4*
#( 7.7293 6.4084 -2.3392) ; C1*
#( 8.7078 6.1815 -2.7624) ; H1*
#( 7.1305 5.1418 -1.7347) ; C2*
#( 7.2040 5.1982 -0.6486) ; H2**
#( 7.7417 4.0392 -2.3813) ; O2*
#( 8.6785 4.1443 -2.5630) ; H2*
#( 5.6666 5.2728 -2.1536) ; C3*
#( 5.1747 5.9805 -1.4863) ; H3*
#( 4.9997 4.0086 -2.1973) ; O3*
#( 10.2594 10.6774 -1.0056) ; N1
#( 9.7528 8.7080 -2.2631) ; N3
#( 10.4471 9.7876 -1.9791) ; C2
#( 8.7271 8.5575 -1.3991) ; C4
#( 8.4100 9.3803 -0.3580) ; C5
#( 9.2294 10.5030 -0.1574) ; C6
#( 9.0349 11.3951 0.8250) ; N6
#( 7.2891 8.9068 0.3121) ; N7
#( 7.7962 7.5519 -1.3859) ; N9
#( 6.9702 7.8292 -0.3353) ; C8
#( 11.3132 10.0537 -2.5851) ; H2
#( 8.2741 11.2784 1.4629) ; H61
#( 9.6733 12.1368 0.9529) ; H62
#( 6.0888 7.3990 0.1403) ; H8
))
(define rA06
(make-constant-rA
#( -0.9815 0.0731 -0.1772 ; dgf-base-tfo
0.1912 0.3054 -0.9328
-0.0141 -0.9494 -0.3137
5.7506 -5.1944 4.7470)
#( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
-0.0433 -0.4257 0.9038
-0.5788 0.7480 0.3246
1.5227 6.9114 -7.0765)
#( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
0.4552 0.6637 0.5935
-0.8042 0.0203 0.5941
-6.9472 -4.1186 -5.9108)
#( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
-0.8247 0.5587 -0.0878
0.0426 0.2162 0.9754
6.2694 -7.0540 3.3316)
#( 2.8930 8.5380 -3.3280) ; P
#( 1.6980 7.6960 -3.5570) ; O1P
#( 3.2260 9.5010 -4.4020) ; O2P
#( 4.1590 7.6040 -3.0340) ; O5*
#( 4.1214 6.7116 -1.9049) ; C5*
#( 3.3465 5.9610 -2.0607) ; H5*
#( 4.0789 7.2928 -0.9837) ; H5**
#( 5.4170 5.9293 -1.8186) ; C4*
#( 5.4506 5.3400 -0.9023) ; H4*
#( 5.5067 5.0417 -2.9703) ; O4*
#( 6.8650 4.9152 -3.3612) ; C1*
#( 7.1090 3.8577 -3.2603) ; H1*
#( 7.7152 5.7282 -2.3894) ; C2*
#( 8.5029 6.2356 -2.9463) ; H2**
#( 8.1036 4.8568 -1.3419) ; O2*
#( 8.3270 3.9651 -1.6184) ; H2*
#( 6.7003 6.7565 -1.8911) ; C3*
#( 6.5898 7.5329 -2.6482) ; H3*
#( 7.0505 7.2878 -0.6105) ; O3*
#( 6.6624 3.5061 -8.2986) ; N1
#( 6.5810 3.2570 -5.9221) ; N3
#( 6.5151 2.8263 -7.1625) ; C2
#( 6.8364 4.5817 -5.8882) ; C4
#( 7.0116 5.4064 -6.9609) ; C5
#( 6.9173 4.8260 -8.2361) ; C6
#( 7.0668 5.5163 -9.3763) ; N6
#( 7.2573 6.7070 -6.5394) ; N7
#( 6.9740 5.3703 -4.7760) ; N9
#( 7.2238 6.6275 -5.2453) ; C8
#( 6.3146 1.7741 -7.3641) ; H2
#( 7.2568 6.4972 -9.3456) ; H61
#( 7.0437 5.0478 -10.2446) ; H62
#( 7.4108 7.6227 -4.8418) ; H8
))
(define rA07
(make-constant-rA
#( 0.2379 0.1310 -0.9624 ; dgf-base-tfo
-0.5876 -0.7696 -0.2499
-0.7734 0.6249 -0.1061
30.9870 -26.9344 42.6416)
#( 0.7529 0.1548 0.6397 ; P-O3*-275-tfo
0.2952 -0.9481 -0.1180
0.5882 0.2777 -0.7595
-58.8919 -11.3095 6.0866)
#( -0.0239 0.9667 -0.2546 ; P-O3*-180-tfo
0.9731 -0.0359 -0.2275
-0.2290 -0.2532 -0.9399
3.5401 -29.7913 52.2796)
#( -0.8912 -0.4531 0.0242 ; P-O3*-60-tfo
-0.1183 0.1805 -0.9764
0.4380 -0.8730 -0.2145
19.9023 54.8054 15.2799)
#( 41.8210 8.3880 43.5890) ; P
#( 42.5400 8.0450 44.8330) ; O1P
#( 42.2470 9.6920 42.9910) ; O2P
#( 40.2550 8.2030 43.7340) ; O5*
#( 39.3505 8.4697 42.6565) ; C5*
#( 39.1377 7.5433 42.1230) ; H5*
#( 39.7203 9.3119 42.0717) ; H5**
#( 38.0405 8.9195 43.2869) ; C4*
#( 37.3687 9.3036 42.5193) ; H4*
#( 37.4319 7.8146 43.9387) ; O4*
#( 37.1959 8.1354 45.3237) ; C1*
#( 36.1788 8.5202 45.3970) ; H1*
#( 38.1721 9.2328 45.6504) ; C2*
#( 39.1555 8.7939 45.8188) ; H2**
#( 37.7862 10.0617 46.7013) ; O2*
#( 37.3087 9.6229 47.4092) ; H2*
#( 38.1844 10.0268 44.3367) ; C3*
#( 39.1578 10.5054 44.2289) ; H3*
#( 37.0547 10.9127 44.3441) ; O3*
#( 34.8811 4.2072 47.5784) ; N1
#( 35.1084 6.1336 46.1818) ; N3
#( 34.4108 5.1360 46.7207) ; C2
#( 36.3908 6.1224 46.6053) ; C4
#( 36.9819 5.2334 47.4697) ; C5
#( 36.1786 4.1985 48.0035) ; C6
#( 36.6103 3.2749 48.8452) ; N6
#( 38.3236 5.5522 47.6595) ; N7
#( 37.3887 7.0024 46.2437) ; N9
#( 38.5055 6.6096 46.9057) ; C8
#( 33.3553 5.0152 46.4771) ; H2
#( 37.5730 3.2804 49.1507) ; H61
#( 35.9775 2.5638 49.1828) ; H62
#( 39.5461 6.9184 47.0041) ; H8
))
(define rA08
(make-constant-rA
#( 0.1084 -0.0895 -0.9901 ; dgf-base-tfo
0.9789 -0.1638 0.1220
-0.1731 -0.9824 0.0698
-2.9039 47.2655 33.0094)
#( 0.7529 0.1548 0.6397 ; P-O3*-275-tfo
0.2952 -0.9481 -0.1180
0.5882 0.2777 -0.7595
-58.8919 -11.3095 6.0866)
#( -0.0239 0.9667 -0.2546 ; P-O3*-180-tfo
0.9731 -0.0359 -0.2275
-0.2290 -0.2532 -0.9399
3.5401 -29.7913 52.2796)
#( -0.8912 -0.4531 0.0242 ; P-O3*-60-tfo
-0.1183 0.1805 -0.9764
0.4380 -0.8730 -0.2145
19.9023 54.8054 15.2799)
#( 41.8210 8.3880 43.5890) ; P
#( 42.5400 8.0450 44.8330) ; O1P
#( 42.2470 9.6920 42.9910) ; O2P
#( 40.2550 8.2030 43.7340) ; O5*
#( 39.4850 8.9301 44.6977) ; C5*
#( 39.0638 9.8199 44.2296) ; H5*
#( 40.0757 9.0713 45.6029) ; H5**
#( 38.3102 8.0414 45.0789) ; C4*
#( 37.7842 8.4637 45.9351) ; H4*
#( 37.4200 7.9453 43.9769) ; O4*
#( 37.2249 6.5609 43.6273) ; C1*
#( 36.3360 6.2168 44.1561) ; H1*
#( 38.4347 5.8414 44.1590) ; C2*
#( 39.2688 5.9974 43.4749) ; H2**
#( 38.2344 4.4907 44.4348) ; O2*
#( 37.6374 4.0386 43.8341) ; H2*
#( 38.6926 6.6079 45.4637) ; C3*
#( 39.7585 6.5640 45.6877) ; H3*
#( 37.8238 6.0705 46.4723) ; O3*
#( 33.9162 6.2598 39.7758) ; N1
#( 34.6709 6.5759 42.0215) ; N3
#( 33.7257 6.5186 41.0858) ; C2
#( 35.8935 6.3324 41.5018) ; C4
#( 36.2105 6.0601 40.1932) ; C5
#( 35.1538 6.0151 39.2537) ; C6
#( 35.3088 5.7642 37.9649) ; N6
#( 37.5818 5.8677 40.0507) ; N7
#( 37.0932 6.3197 42.1810) ; N9
#( 38.0509 6.0354 41.2635) ; C8
#( 32.6830 6.6898 41.3532) ; H2
#( 36.2305 5.5855 37.5925) ; H61
#( 34.5056 5.7512 37.3528) ; H62
#( 39.1318 5.8993 41.2285) ; H8
))
(define rA09
(make-constant-rA
#( 0.8467 0.4166 -0.3311 ; dgf-base-tfo
-0.3962 0.9089 0.1303
0.3552 0.0209 0.9346
-42.7319 -26.6223 -29.8163)
#( 0.7529 0.1548 0.6397 ; P-O3*-275-tfo
0.2952 -0.9481 -0.1180
0.5882 0.2777 -0.7595
-58.8919 -11.3095 6.0866)
#( -0.0239 0.9667 -0.2546 ; P-O3*-180-tfo
0.9731 -0.0359 -0.2275
-0.2290 -0.2532 -0.9399
3.5401 -29.7913 52.2796)
#( -0.8912 -0.4531 0.0242 ; P-O3*-60-tfo
-0.1183 0.1805 -0.9764
0.4380 -0.8730 -0.2145
19.9023 54.8054 15.2799)
#( 41.8210 8.3880 43.5890) ; P
#( 42.5400 8.0450 44.8330) ; O1P
#( 42.2470 9.6920 42.9910) ; O2P
#( 40.2550 8.2030 43.7340) ; O5*
#( 39.3505 8.4697 42.6565) ; C5*
#( 39.1377 7.5433 42.1230) ; H5*
#( 39.7203 9.3119 42.0717) ; H5**
#( 38.0405 8.9195 43.2869) ; C4*
#( 37.6479 8.1347 43.9335) ; H4*
#( 38.2691 10.0933 44.0524) ; O4*
#( 37.3999 11.1488 43.5973) ; C1*
#( 36.5061 11.1221 44.2206) ; H1*
#( 37.0364 10.7838 42.1836) ; C2*
#( 37.8636 11.0489 41.5252) ; H2**
#( 35.8275 11.3133 41.7379) ; O2*
#( 35.6214 12.1896 42.0714) ; H2*
#( 36.9316 9.2556 42.2837) ; C3*
#( 37.1778 8.8260 41.3127) ; H3*
#( 35.6285 8.9334 42.7926) ; O3*
#( 38.1482 15.2833 46.4641) ; N1
#( 37.3641 13.0968 45.9007) ; N3
#( 37.5032 14.1288 46.7300) ; C2
#( 37.9570 13.3377 44.7113) ; C4
#( 38.6397 14.4660 44.3267) ; C5
#( 38.7473 15.5229 45.2609) ; C6
#( 39.3720 16.6649 45.0297) ; N6
#( 39.1079 14.3351 43.0223) ; N7
#( 38.0132 12.4868 43.6280) ; N9
#( 38.7058 13.1402 42.6620) ; C8
#( 37.0731 14.0857 47.7306) ; H2
#( 39.8113 16.8281 44.1350) ; H61
#( 39.4100 17.3741 45.7478) ; H62
#( 39.0412 12.9660 41.6397) ; H8
))
(define rA10
(make-constant-rA
#( 0.7063 0.6317 -0.3196 ; dgf-base-tfo
-0.0403 -0.4149 -0.9090
-0.7068 0.6549 -0.2676
6.4402 -52.1496 30.8246)
#( 0.7529 0.1548 0.6397 ; P-O3*-275-tfo
0.2952 -0.9481 -0.1180
0.5882 0.2777 -0.7595
-58.8919 -11.3095 6.0866)
#( -0.0239 0.9667 -0.2546 ; P-O3*-180-tfo
0.9731 -0.0359 -0.2275
-0.2290 -0.2532 -0.9399
3.5401 -29.7913 52.2796)
#( -0.8912 -0.4531 0.0242 ; P-O3*-60-tfo
-0.1183 0.1805 -0.9764
0.4380 -0.8730 -0.2145
19.9023 54.8054 15.2799)
#( 41.8210 8.3880 43.5890) ; P
#( 42.5400 8.0450 44.8330) ; O1P
#( 42.2470 9.6920 42.9910) ; O2P
#( 40.2550 8.2030 43.7340) ; O5*
#( 39.4850 8.9301 44.6977) ; C5*
#( 39.0638 9.8199 44.2296) ; H5*
#( 40.0757 9.0713 45.6029) ; H5**
#( 38.3102 8.0414 45.0789) ; C4*
#( 37.7099 7.8166 44.1973) ; H4*
#( 38.8012 6.8321 45.6380) ; O4*
#( 38.2431 6.6413 46.9529) ; C1*
#( 37.3505 6.0262 46.8385) ; H1*
#( 37.8484 8.0156 47.4214) ; C2*
#( 38.7381 8.5406 47.7690) ; H2**
#( 36.8286 8.0368 48.3701) ; O2*
#( 36.8392 7.3063 48.9929) ; H2*
#( 37.3576 8.6512 46.1132) ; C3*
#( 37.5207 9.7275 46.1671) ; H3*
#( 35.9985 8.2392 45.9032) ; O3*
#( 39.9117 2.2278 48.8527) ; N1
#( 38.6207 3.6941 47.4757) ; N3
#( 38.9872 2.4888 47.9057) ; C2
#( 39.2961 4.6720 48.1174) ; C4
#( 40.2546 4.5307 49.0912) ; C5
#( 40.5932 3.2189 49.4985) ; C6
#( 41.4938 2.9317 50.4229) ; N6
#( 40.7195 5.7755 49.5060) ; N7
#( 39.1730 6.0305 47.9170) ; N9
#( 40.0413 6.6250 48.7728) ; C8
#( 38.5257 1.5960 47.4838) ; H2
#( 41.9907 3.6753 50.8921) ; H61
#( 41.6848 1.9687 50.6599) ; H62
#( 40.3571 7.6321 49.0452) ; H8
))
(define rAs
(list rA01 rA02 rA03 rA04 rA05 rA06 rA07 rA08 rA09 rA10))
(define rC
(make-constant-rC
#( -0.0359 -0.8071 0.5894 ; dgf-base-tfo
-0.2669 0.5761 0.7726
-0.9631 -0.1296 -0.2361
0.1584 8.3434 0.5434)
#( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
0.0649 0.4366 -0.8973
0.5521 -0.7648 -0.3322
1.6833 6.8060 -7.0011)
#( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
-0.4628 -0.6450 -0.6082
0.8168 -0.0436 -0.5753
-6.8179 -3.9778 -5.9887)
#( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
0.8103 -0.5790 0.0906
-0.0255 -0.1894 -0.9816
6.1203 -7.1051 3.1984)
#( 2.6760 -8.4960 3.2880) ; P
#( 1.4950 -7.6230 3.4770) ; O1P
#( 2.9490 -9.4640 4.3740) ; O2P
#( 3.9730 -7.5950 3.0340) ; O5*
#( 5.2430 -8.2420 2.8260) ; C5*
#( 5.1974 -8.8497 1.9223) ; H5*
#( 5.5548 -8.7348 3.7469) ; H5**
#( 6.3140 -7.2060 2.5510) ; C4*
#( 7.2954 -7.6762 2.4898) ; H4*
#( 6.0140 -6.5420 1.2890) ; O4*
#( 6.4190 -5.1840 1.3620) ; C1*
#( 7.1608 -5.0495 0.5747) ; H1*
#( 7.0760 -4.9560 2.7270) ; C2*
#( 6.7770 -3.9803 3.1099) ; H2**
#( 8.4500 -5.1930 2.5810) ; O2*
#( 8.8309 -4.8755 1.7590) ; H2*
#( 6.4060 -6.0590 3.5580) ; C3*
#( 5.4021 -5.7313 3.8281) ; H3*
#( 7.1570 -6.4240 4.7070) ; O3*
#( 5.2170 -4.3260 1.1690) ; N1
#( 4.2960 -2.2560 0.6290) ; N3
#( 5.4330 -3.0200 0.7990) ; C2
#( 2.9930 -2.6780 0.7940) ; C4
#( 2.8670 -4.0630 1.1830) ; C5
#( 3.9570 -4.8300 1.3550) ; C6
#( 2.0187 -1.8047 0.5874) ; N4
#( 6.5470 -2.5560 0.6290) ; O2
#( 1.0684 -2.1236 0.7109) ; H41
#( 2.2344 -0.8560 0.3162) ; H42
#( 1.8797 -4.4972 1.3404) ; H5
#( 3.8479 -5.8742 1.6480) ; H6
))
(define rC01
(make-constant-rC
#( -0.0137 -0.8012 0.5983 ; dgf-base-tfo
-0.2523 0.5817 0.7733
-0.9675 -0.1404 -0.2101
0.2031 8.3874 0.4228)
#( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
0.0649 0.4366 -0.8973
0.5521 -0.7648 -0.3322
1.6833 6.8060 -7.0011)
#( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
-0.4628 -0.6450 -0.6082
0.8168 -0.0436 -0.5753
-6.8179 -3.9778 -5.9887)
#( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
0.8103 -0.5790 0.0906
-0.0255 -0.1894 -0.9816
6.1203 -7.1051 3.1984)
#( 2.6760 -8.4960 3.2880) ; P
#( 1.4950 -7.6230 3.4770) ; O1P
#( 2.9490 -9.4640 4.3740) ; O2P
#( 3.9730 -7.5950 3.0340) ; O5*
#( 5.2416 -8.2422 2.8181) ; C5*
#( 5.2050 -8.8128 1.8901) ; H5*
#( 5.5368 -8.7738 3.7227) ; H5**
#( 6.3232 -7.2037 2.6002) ; C4*
#( 7.3048 -7.6757 2.5577) ; H4*
#( 6.0635 -6.5092 1.3456) ; O4*
#( 6.4697 -5.1547 1.4629) ; C1*
#( 7.2354 -5.0043 0.7018) ; H1*
#( 7.0856 -4.9610 2.8521) ; C2*
#( 6.7777 -3.9935 3.2487) ; H2**
#( 8.4627 -5.1992 2.7423) ; O2*
#( 8.8693 -4.8638 1.9399) ; H2*
#( 6.3877 -6.0809 3.6362) ; C3*
#( 5.3770 -5.7562 3.8834) ; H3*
#( 7.1024 -6.4754 4.7985) ; O3*
#( 5.2764 -4.2883 1.2538) ; N1
#( 4.3777 -2.2062 0.7229) ; N3
#( 5.5069 -2.9779 0.9088) ; C2
#( 3.0693 -2.6246 0.8500) ; C4
#( 2.9279 -4.0146 1.2149) ; C5
#( 4.0101 -4.7892 1.4017) ; C6
#( 2.1040 -1.7437 0.6331) ; N4
#( 6.6267 -2.5166 0.7728) ; O2
#( 1.1496 -2.0600 0.7287) ; H41
#( 2.3303 -0.7921 0.3815) ; H42
#( 1.9353 -4.4465 1.3419) ; H5
#( 3.8895 -5.8371 1.6762) ; H6
))
(define rC02
(make-constant-rC
#( 0.5141 0.0246 0.8574 ; dgf-base-tfo
-0.5547 -0.7529 0.3542
0.6542 -0.6577 -0.3734
-9.1111 -3.4598 -3.2939)
#( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
0.0649 0.4366 -0.8973
0.5521 -0.7648 -0.3322
1.6833 6.8060 -7.0011)
#( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
-0.4628 -0.6450 -0.6082
0.8168 -0.0436 -0.5753
-6.8179 -3.9778 -5.9887)
#( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
0.8103 -0.5790 0.0906
-0.0255 -0.1894 -0.9816
6.1203 -7.1051 3.1984)
#( 2.6760 -8.4960 3.2880) ; P
#( 1.4950 -7.6230 3.4770) ; O1P
#( 2.9490 -9.4640 4.3740) ; O2P
#( 3.9730 -7.5950 3.0340) ; O5*
#( 4.3825 -6.6585 4.0489) ; C5*
#( 4.6841 -7.2019 4.9443) ; H5*
#( 3.6189 -5.8889 4.1625) ; H5**
#( 5.6255 -5.9175 3.5998) ; C4*
#( 5.8732 -5.1228 4.3034) ; H4*
#( 6.7337 -6.8605 3.5222) ; O4*
#( 7.5932 -6.4923 2.4548) ; C1*
#( 8.5661 -6.2983 2.9064) ; H1*
#( 7.0527 -5.2012 1.8322) ; C2*
#( 7.1627 -5.2525 0.7490) ; H2**
#( 7.6666 -4.1249 2.4880) ; O2*
#( 8.5944 -4.2543 2.6981) ; H2*
#( 5.5661 -5.3029 2.2009) ; C3*
#( 5.0841 -6.0018 1.5172) ; H3*
#( 4.9062 -4.0452 2.2042) ; O3*
#( 7.6298 -7.6136 1.4752) ; N1
#( 8.6945 -8.7046 -0.2857) ; N3
#( 8.6943 -7.6514 0.6066) ; C2
#( 7.7426 -9.6987 -0.3801) ; C4
#( 6.6642 -9.5742 0.5722) ; C5
#( 6.6391 -8.5592 1.4526) ; C6
#( 7.9033 -10.6371 -1.3010) ; N4
#( 9.5840 -6.8186 0.6136) ; O2
#( 7.2009 -11.3604 -1.3619) ; H41
#( 8.7058 -10.6168 -1.9140) ; H42
#( 5.8585 -10.3083 0.5822) ; H5
#( 5.8197 -8.4773 2.1667) ; H6
))
(define rC03
(make-constant-rC
#( -0.4993 0.0476 0.8651 ; dgf-base-tfo
0.8078 -0.3353 0.4847
0.3132 0.9409 0.1290
6.2989 -5.2303 -3.8577)
#( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
0.0649 0.4366 -0.8973
0.5521 -0.7648 -0.3322
1.6833 6.8060 -7.0011)
#( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
-0.4628 -0.6450 -0.6082
0.8168 -0.0436 -0.5753
-6.8179 -3.9778 -5.9887)
#( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
0.8103 -0.5790 0.0906
-0.0255 -0.1894 -0.9816
6.1203 -7.1051 3.1984)
#( 2.6760 -8.4960 3.2880) ; P
#( 1.4950 -7.6230 3.4770) ; O1P
#( 2.9490 -9.4640 4.3740) ; O2P
#( 3.9730 -7.5950 3.0340) ; O5*
#( 3.9938 -6.7042 1.9023) ; C5*
#( 3.2332 -5.9343 2.0319) ; H5*
#( 3.9666 -7.2863 0.9812) ; H5**
#( 5.3098 -5.9546 1.8564) ; C4*
#( 5.3863 -5.3702 0.9395) ; H4*
#( 5.3851 -5.0642 3.0076) ; O4*
#( 6.7315 -4.9724 3.4462) ; C1*
#( 7.0033 -3.9202 3.3619) ; H1*
#( 7.5997 -5.8018 2.4948) ; C2*
#( 8.3627 -6.3254 3.0707) ; H2**
#( 8.0410 -4.9501 1.4724) ; O2*
#( 8.2781 -4.0644 1.7570) ; H2*
#( 6.5701 -6.8129 1.9714) ; C3*
#( 6.4186 -7.5809 2.7299) ; H3*
#( 6.9357 -7.3841 0.7235) ; O3*
#( 6.8024 -5.4718 4.8475) ; N1
#( 7.9218 -5.5700 6.8877) ; N3
#( 7.8908 -5.0886 5.5944) ; C2
#( 6.9789 -6.3827 7.4823) ; C4
#( 5.8742 -6.7319 6.6202) ; C5
#( 5.8182 -6.2769 5.3570) ; C6
#( 7.1702 -6.7511 8.7402) ; N4
#( 8.7747 -4.3728 5.1568) ; O2
#( 6.4741 -7.3461 9.1662) ; H41
#( 7.9889 -6.4396 9.2429) ; H42
#( 5.0736 -7.3713 6.9922) ; H5
#( 4.9784 -6.5473 4.7170) ; H6
))
(define rC04
(make-constant-rC
#( -0.5669 -0.8012 0.1918 ; dgf-base-tfo
-0.8129 0.5817 0.0273
-0.1334 -0.1404 -0.9811
-0.3279 8.3874 0.3355)
#( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
0.0649 0.4366 -0.8973
0.5521 -0.7648 -0.3322
1.6833 6.8060 -7.0011)
#( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
-0.4628 -0.6450 -0.6082
0.8168 -0.0436 -0.5753
-6.8179 -3.9778 -5.9887)
#( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
0.8103 -0.5790 0.0906
-0.0255 -0.1894 -0.9816
6.1203 -7.1051 3.1984)
#( 2.6760 -8.4960 3.2880) ; P
#( 1.4950 -7.6230 3.4770) ; O1P
#( 2.9490 -9.4640 4.3740) ; O2P
#( 3.9730 -7.5950 3.0340) ; O5*
#( 5.2416 -8.2422 2.8181) ; C5*
#( 5.2050 -8.8128 1.8901) ; H5*
#( 5.5368 -8.7738 3.7227) ; H5**
#( 6.3232 -7.2037 2.6002) ; C4*
#( 7.3048 -7.6757 2.5577) ; H4*
#( 6.0635 -6.5092 1.3456) ; O4*
#( 6.4697 -5.1547 1.4629) ; C1*
#( 7.2354 -5.0043 0.7018) ; H1*
#( 7.0856 -4.9610 2.8521) ; C2*
#( 6.7777 -3.9935 3.2487) ; H2**
#( 8.4627 -5.1992 2.7423) ; O2*
#( 8.8693 -4.8638 1.9399) ; H2*
#( 6.3877 -6.0809 3.6362) ; C3*
#( 5.3770 -5.7562 3.8834) ; H3*
#( 7.1024 -6.4754 4.7985) ; O3*
#( 5.2764 -4.2883 1.2538) ; N1
#( 3.8961 -3.0896 -0.1893) ; N3
#( 5.0095 -3.8907 -0.0346) ; C2
#( 3.0480 -2.6632 0.8116) ; C4
#( 3.4093 -3.1310 2.1292) ; C5
#( 4.4878 -3.9124 2.3088) ; C6
#( 2.0216 -1.8941 0.4804) ; N4
#( 5.7005 -4.2164 -0.9842) ; O2
#( 1.4067 -1.5873 1.2205) ; H41
#( 1.8721 -1.6319 -0.4835) ; H42
#( 2.8048 -2.8507 2.9918) ; H5
#( 4.7491 -4.2593 3.3085) ; H6
))
(define rC05
(make-constant-rC
#( -0.6298 0.0246 0.7763 ; dgf-base-tfo
-0.5226 -0.7529 -0.4001
0.5746 -0.6577 0.4870
-0.0208 -3.4598 -9.6882)
#( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
0.0649 0.4366 -0.8973
0.5521 -0.7648 -0.3322
1.6833 6.8060 -7.0011)
#( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
-0.4628 -0.6450 -0.6082
0.8168 -0.0436 -0.5753
-6.8179 -3.9778 -5.9887)
#( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
0.8103 -0.5790 0.0906
-0.0255 -0.1894 -0.9816
6.1203 -7.1051 3.1984)
#( 2.6760 -8.4960 3.2880) ; P
#( 1.4950 -7.6230 3.4770) ; O1P
#( 2.9490 -9.4640 4.3740) ; O2P
#( 3.9730 -7.5950 3.0340) ; O5*
#( 4.3825 -6.6585 4.0489) ; C5*
#( 4.6841 -7.2019 4.9443) ; H5*
#( 3.6189 -5.8889 4.1625) ; H5**
#( 5.6255 -5.9175 3.5998) ; C4*
#( 5.8732 -5.1228 4.3034) ; H4*
#( 6.7337 -6.8605 3.5222) ; O4*
#( 7.5932 -6.4923 2.4548) ; C1*
#( 8.5661 -6.2983 2.9064) ; H1*
#( 7.0527 -5.2012 1.8322) ; C2*
#( 7.1627 -5.2525 0.7490) ; H2**
#( 7.6666 -4.1249 2.4880) ; O2*
#( 8.5944 -4.2543 2.6981) ; H2*
#( 5.5661 -5.3029 2.2009) ; C3*
#( 5.0841 -6.0018 1.5172) ; H3*
#( 4.9062 -4.0452 2.2042) ; O3*
#( 7.6298 -7.6136 1.4752) ; N1
#( 8.5977 -9.5977 0.7329) ; N3
#( 8.5951 -8.5745 1.6594) ; C2
#( 7.7372 -9.7371 -0.3364) ; C4
#( 6.7596 -8.6801 -0.4476) ; C5
#( 6.7338 -7.6721 0.4408) ; C6
#( 7.8849 -10.7881 -1.1289) ; N4
#( 9.3993 -8.5377 2.5743) ; O2
#( 7.2499 -10.8809 -1.9088) ; H41
#( 8.6122 -11.4649 -0.9468) ; H42
#( 6.0317 -8.6941 -1.2588) ; H5
#( 5.9901 -6.8809 0.3459) ; H6
))
(define rC06
(make-constant-rC
#( -0.9837 0.0476 -0.1733 ; dgf-base-tfo
-0.1792 -0.3353 0.9249
-0.0141 0.9409 0.3384
5.7793 -5.2303 4.5997)
#( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
0.0649 0.4366 -0.8973
0.5521 -0.7648 -0.3322
1.6833 6.8060 -7.0011)
#( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
-0.4628 -0.6450 -0.6082
0.8168 -0.0436 -0.5753
-6.8179 -3.9778 -5.9887)
#( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
0.8103 -0.5790 0.0906
-0.0255 -0.1894 -0.9816
6.1203 -7.1051 3.1984)
#( 2.6760 -8.4960 3.2880) ; P
#( 1.4950 -7.6230 3.4770) ; O1P
#( 2.9490 -9.4640 4.3740) ; O2P
#( 3.9730 -7.5950 3.0340) ; O5*
#( 3.9938 -6.7042 1.9023) ; C5*
#( 3.2332 -5.9343 2.0319) ; H5*
#( 3.9666 -7.2863 0.9812) ; H5**
#( 5.3098 -5.9546 1.8564) ; C4*
#( 5.3863 -5.3702 0.9395) ; H4*
#( 5.3851 -5.0642 3.0076) ; O4*
#( 6.7315 -4.9724 3.4462) ; C1*
#( 7.0033 -3.9202 3.3619) ; H1*
#( 7.5997 -5.8018 2.4948) ; C2*
#( 8.3627 -6.3254 3.0707) ; H2**
#( 8.0410 -4.9501 1.4724) ; O2*
#( 8.2781 -4.0644 1.7570) ; H2*
#( 6.5701 -6.8129 1.9714) ; C3*
#( 6.4186 -7.5809 2.7299) ; H3*
#( 6.9357 -7.3841 0.7235) ; O3*
#( 6.8024 -5.4718 4.8475) ; N1
#( 6.6920 -5.0495 7.1354) ; N3
#( 6.6201 -4.5500 5.8506) ; C2
#( 6.9254 -6.3614 7.4926) ; C4
#( 7.1046 -7.2543 6.3718) ; C5
#( 7.0391 -6.7951 5.1106) ; C6
#( 6.9614 -6.6648 8.7815) ; N4
#( 6.4083 -3.3696 5.6340) ; O2
#( 7.1329 -7.6280 9.0324) ; H41
#( 6.8204 -5.9469 9.4777) ; H42
#( 7.2954 -8.3135 6.5440) ; H5
#( 7.1753 -7.4798 4.2735) ; H6
))
(define rC07
(make-constant-rC
#( 0.0033 0.2720 -0.9623 ; dgf-base-tfo
0.3013 -0.9179 -0.2584
-0.9535 -0.2891 -0.0850
43.0403 13.7233 34.5710)
#( 0.9187 0.2887 0.2694 ; P-O3*-275-tfo
0.0302 -0.7316 0.6811
0.3938 -0.6176 -0.6808
-48.4330 26.3254 13.6383)
#( -0.1504 0.7744 -0.6145 ; P-O3*-180-tfo
0.7581 0.4893 0.4311
0.6345 -0.4010 -0.6607
-31.9784 -13.4285 44.9650)
#( -0.6236 -0.7810 -0.0337 ; P-O3*-60-tfo
-0.6890 0.5694 -0.4484
0.3694 -0.2564 -0.8932
12.1105 30.8774 46.0946)
#( 33.3400 11.0980 46.1750) ; P
#( 34.5130 10.2320 46.4660) ; O1P
#( 33.4130 12.3960 46.9340) ; O2P
#( 31.9810 10.3390 46.4820) ; O5*
#( 30.8152 11.1619 46.2003) ; C5*
#( 30.4519 10.9454 45.1957) ; H5*
#( 31.0379 12.2016 46.4400) ; H5**
#( 29.7081 10.7448 47.1428) ; C4*
#( 28.8710 11.4416 47.0982) ; H4*
#( 29.2550 9.4394 46.8162) ; O4*
#( 29.3907 8.5625 47.9460) ; C1*
#( 28.4416 8.5669 48.4819) ; H1*
#( 30.4468 9.2031 48.7952) ; C2*
#( 31.4222 8.9651 48.3709) ; H2**
#( 30.3701 8.9157 50.1624) ; O2*
#( 30.0652 8.0304 50.3740) ; H2*
#( 30.1622 10.6879 48.6120) ; C3*
#( 31.0952 11.2399 48.7254) ; H3*
#( 29.1076 11.1535 49.4702) ; O3*
#( 29.7883 7.2209 47.5235) ; N1
#( 29.1825 5.0438 46.8275) ; N3
#( 28.8008 6.2912 47.2263) ; C2
#( 30.4888 4.6890 46.7186) ; C4
#( 31.5034 5.6405 47.0249) ; C5
#( 31.1091 6.8691 47.4156) ; C6
#( 30.8109 3.4584 46.3336) ; N4
#( 27.6171 6.5989 47.3189) ; O2
#( 31.7923 3.2301 46.2638) ; H41
#( 30.0880 2.7857 46.1215) ; H42
#( 32.5542 5.3634 46.9395) ; H5
#( 31.8523 7.6279 47.6603) ; H6
))
(define rC08
(make-constant-rC
#( 0.0797 -0.6026 -0.7941 ; dgf-base-tfo
0.7939 0.5201 -0.3150
0.6028 -0.6054 0.5198
-36.8341 41.5293 1.6628)
#( 0.9187 0.2887 0.2694 ; P-O3*-275-tfo
0.0302 -0.7316 0.6811
0.3938 -0.6176 -0.6808
-48.4330 26.3254 13.6383)
#( -0.1504 0.7744 -0.6145 ; P-O3*-180-tfo
0.7581 0.4893 0.4311
0.6345 -0.4010 -0.6607
-31.9784 -13.4285 44.9650)
#( -0.6236 -0.7810 -0.0337 ; P-O3*-60-tfo
-0.6890 0.5694 -0.4484
0.3694 -0.2564 -0.8932
12.1105 30.8774 46.0946)
#( 33.3400 11.0980 46.1750) ; P
#( 34.5130 10.2320 46.4660) ; O1P
#( 33.4130 12.3960 46.9340) ; O2P
#( 31.9810 10.3390 46.4820) ; O5*
#( 31.8779 9.9369 47.8760) ; C5*
#( 31.3239 10.6931 48.4322) ; H5*
#( 32.8647 9.6624 48.2489) ; H5**
#( 31.0429 8.6773 47.9401) ; C4*
#( 31.0779 8.2331 48.9349) ; H4*
#( 29.6956 8.9669 47.5983) ; O4*
#( 29.2784 8.1700 46.4782) ; C1*
#( 28.8006 7.2731 46.8722) ; H1*
#( 30.5544 7.7940 45.7875) ; C2*
#( 30.8837 8.6410 45.1856) ; H2**
#( 30.5100 6.6007 45.0582) ; O2*
#( 29.6694 6.4168 44.6326) ; H2*
#( 31.5146 7.5954 46.9527) ; C3*
#( 32.5255 7.8261 46.6166) ; H3*
#( 31.3876 6.2951 47.5516) ; O3*
#( 28.3976 8.9302 45.5933) ; N1
#( 26.2155 9.6135 44.9910) ; N3
#( 27.0281 8.8961 45.8192) ; C2
#( 26.7044 10.3489 43.9595) ; C4
#( 28.1088 10.3837 43.7247) ; C5
#( 28.8978 9.6708 44.5535) ; C6
#( 25.8715 11.0249 43.1749) ; N4
#( 26.5733 8.2371 46.7484) ; O2
#( 26.2707 11.5609 42.4177) ; H41
#( 24.8760 10.9939 43.3427) ; H42
#( 28.5089 10.9722 42.8990) ; H5
#( 29.9782 9.6687 44.4097) ; H6
))
(define rC09
(make-constant-rC
#( 0.8727 0.4760 -0.1091 ; dgf-base-tfo
-0.4188 0.6148 -0.6682
-0.2510 0.6289 0.7359
-8.1687 -52.0761 -25.0726)
#( 0.9187 0.2887 0.2694 ; P-O3*-275-tfo
0.0302 -0.7316 0.6811
0.3938 -0.6176 -0.6808
-48.4330 26.3254 13.6383)
#( -0.1504 0.7744 -0.6145 ; P-O3*-180-tfo
0.7581 0.4893 0.4311
0.6345 -0.4010 -0.6607
-31.9784 -13.4285 44.9650)
#( -0.6236 -0.7810 -0.0337 ; P-O3*-60-tfo
-0.6890 0.5694 -0.4484
0.3694 -0.2564 -0.8932
12.1105 30.8774 46.0946)
#( 33.3400 11.0980 46.1750) ; P
#( 34.5130 10.2320 46.4660) ; O1P
#( 33.4130 12.3960 46.9340) ; O2P
#( 31.9810 10.3390 46.4820) ; O5*
#( 30.8152 11.1619 46.2003) ; C5*
#( 30.4519 10.9454 45.1957) ; H5*
#( 31.0379 12.2016 46.4400) ; H5**
#( 29.7081 10.7448 47.1428) ; C4*
#( 29.4506 9.6945 47.0059) ; H4*
#( 30.1045 10.9634 48.4885) ; O4*
#( 29.1794 11.8418 49.1490) ; C1*
#( 28.4388 11.2210 49.6533) ; H1*
#( 28.5211 12.6008 48.0367) ; C2*
#( 29.1947 13.3949 47.7147) ; H2**
#( 27.2316 13.0683 48.3134) ; O2*
#( 27.0851 13.3391 49.2227) ; H2*
#( 28.4131 11.5507 46.9391) ; C3*
#( 28.4451 12.0512 45.9713) ; H3*
#( 27.2707 10.6955 47.1097) ; O3*
#( 29.8751 12.7405 50.0682) ; N1
#( 30.7172 13.1841 52.2328) ; N3
#( 30.0617 12.3404 51.3847) ; C2
#( 31.1834 14.3941 51.8297) ; C4
#( 30.9913 14.8074 50.4803) ; C5
#( 30.3434 13.9610 49.6548) ; C6
#( 31.8090 15.1847 52.6957) ; N4
#( 29.6470 11.2494 51.7616) ; O2
#( 32.1422 16.0774 52.3606) ; H41
#( 31.9392 14.8893 53.6527) ; H42
#( 31.3632 15.7771 50.1491) ; H5
#( 30.1742 14.2374 48.6141) ; H6
))
(define rC10
(make-constant-rC
#( 0.1549 0.8710 -0.4663 ; dgf-base-tfo
0.6768 -0.4374 -0.5921
-0.7197 -0.2239 -0.6572
25.2447 -14.1920 50.3201)
#( 0.9187 0.2887 0.2694 ; P-O3*-275-tfo
0.0302 -0.7316 0.6811
0.3938 -0.6176 -0.6808
-48.4330 26.3254 13.6383)
#( -0.1504 0.7744 -0.6145 ; P-O3*-180-tfo
0.7581 0.4893 0.4311
0.6345 -0.4010 -0.6607
-31.9784 -13.4285 44.9650)
#( -0.6236 -0.7810 -0.0337 ; P-O3*-60-tfo
-0.6890 0.5694 -0.4484
0.3694 -0.2564 -0.8932
12.1105 30.8774 46.0946)
#( 33.3400 11.0980 46.1750) ; P
#( 34.5130 10.2320 46.4660) ; O1P
#( 33.4130 12.3960 46.9340) ; O2P
#( 31.9810 10.3390 46.4820) ; O5*
#( 31.8779 9.9369 47.8760) ; C5*
#( 31.3239 10.6931 48.4322) ; H5*
#( 32.8647 9.6624 48.2489) ; H5**
#( 31.0429 8.6773 47.9401) ; C4*
#( 30.0440 8.8473 47.5383) ; H4*
#( 31.6749 7.6351 47.2119) ; O4*
#( 31.9159 6.5022 48.0616) ; C1*
#( 31.0691 5.8243 47.9544) ; H1*
#( 31.9300 7.0685 49.4493) ; C2*
#( 32.9024 7.5288 49.6245) ; H2**
#( 31.5672 6.1750 50.4632) ; O2*
#( 31.8416 5.2663 50.3200) ; H2*
#( 30.8618 8.1514 49.3749) ; C3*
#( 31.1122 8.9396 50.0850) ; H3*
#( 29.5351 7.6245 49.5409) ; O3*
#( 33.1890 5.8629 47.7343) ; N1
#( 34.4004 4.2636 46.4828) ; N3
#( 33.2062 4.8497 46.7851) ; C2
#( 35.5600 4.6374 47.0822) ; C4
#( 35.5444 5.6751 48.0577) ; C5
#( 34.3565 6.2450 48.3432) ; C6
#( 36.6977 4.0305 46.7598) ; N4
#( 32.1661 4.5034 46.2348) ; O2
#( 37.5405 4.3347 47.2259) ; H41
#( 36.7033 3.2923 46.0706) ; H42
#( 36.4713 5.9811 48.5428) ; H5
#( 34.2986 7.0426 49.0839) ; H6
))
(define rCs
(list rC01 rC02 rC03 rC04 rC05 rC06 rC07 rC08 rC09 rC10))
(define rG
(make-constant-rG
#( -0.0018 -0.8207 0.5714 ; dgf-base-tfo
0.2679 -0.5509 -0.7904
0.9634 0.1517 0.2209
0.0073 8.4030 0.6232)
#( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
-0.0433 -0.4257 0.9038
-0.5788 0.7480 0.3246
1.5227 6.9114 -7.0765)
#( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
0.4552 0.6637 0.5935
-0.8042 0.0203 0.5941
-6.9472 -4.1186 -5.9108)
#( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
-0.8247 0.5587 -0.0878
0.0426 0.2162 0.9754
6.2694 -7.0540 3.3316)
#( 2.8930 8.5380 -3.3280) ; P
#( 1.6980 7.6960 -3.5570) ; O1P
#( 3.2260 9.5010 -4.4020) ; O2P
#( 4.1590 7.6040 -3.0340) ; O5*
#( 5.4550 8.2120 -2.8810) ; C5*
#( 5.4546 8.8508 -1.9978) ; H5*
#( 5.7588 8.6625 -3.8259) ; H5**
#( 6.4970 7.1480 -2.5980) ; C4*
#( 7.4896 7.5919 -2.5214) ; H4*
#( 6.1630 6.4860 -1.3440) ; O4*
#( 6.5400 5.1200 -1.4190) ; C1*
#( 7.2763 4.9681 -0.6297) ; H1*
#( 7.1940 4.8830 -2.7770) ; C2*
#( 6.8667 3.9183 -3.1647) ; H2**
#( 8.5860 5.0910 -2.6140) ; O2*
#( 8.9510 4.7626 -1.7890) ; H2*
#( 6.5720 6.0040 -3.6090) ; C3*
#( 5.5636 5.7066 -3.8966) ; H3*
#( 7.3801 6.3562 -4.7350) ; O3*
#( 4.7150 0.4910 -0.1360) ; N1
#( 6.3490 2.1730 -0.6020) ; N3
#( 5.9530 0.9650 -0.2670) ; C2
#( 5.2900 2.9790 -0.8260) ; C4
#( 3.9720 2.6390 -0.7330) ; C5
#( 3.6770 1.3160 -0.3660) ; C6
#( 6.8426 0.0056 -0.0019) ; N2
#( 3.1660 3.7290 -1.0360) ; N7
#( 5.3170 4.2990 -1.1930) ; N9
#( 4.0100 4.6780 -1.2990) ; C8
#( 2.4280 0.8450 -0.2360) ; O6
#( 4.6151 -0.4677 0.1305) ; H1
#( 6.6463 -0.9463 0.2729) ; H21
#( 7.8170 0.2642 -0.0640) ; H22
#( 3.4421 5.5744 -1.5482) ; H8
))
(define rG01
(make-constant-rG
#( -0.0043 -0.8175 0.5759 ; dgf-base-tfo
0.2617 -0.5567 -0.7884
0.9651 0.1473 0.2164
0.0359 8.3929 0.5532)
#( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
-0.0433 -0.4257 0.9038
-0.5788 0.7480 0.3246
1.5227 6.9114 -7.0765)
#( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
0.4552 0.6637 0.5935
-0.8042 0.0203 0.5941
-6.9472 -4.1186 -5.9108)
#( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
-0.8247 0.5587 -0.0878
0.0426 0.2162 0.9754
6.2694 -7.0540 3.3316)
#( 2.8930 8.5380 -3.3280) ; P
#( 1.6980 7.6960 -3.5570) ; O1P
#( 3.2260 9.5010 -4.4020) ; O2P
#( 4.1590 7.6040 -3.0340) ; O5*
#( 5.4352 8.2183 -2.7757) ; C5*
#( 5.3830 8.7883 -1.8481) ; H5*
#( 5.7729 8.7436 -3.6691) ; H5**
#( 6.4830 7.1518 -2.5252) ; C4*
#( 7.4749 7.5972 -2.4482) ; H4*
#( 6.1626 6.4620 -1.2827) ; O4*
#( 6.5431 5.0992 -1.3905) ; C1*
#( 7.2871 4.9328 -0.6114) ; H1*
#( 7.1852 4.8935 -2.7592) ; C2*
#( 6.8573 3.9363 -3.1645) ; H2**
#( 8.5780 5.1025 -2.6046) ; O2*
#( 8.9516 4.7577 -1.7902) ; H2*
#( 6.5522 6.0300 -3.5612) ; C3*
#( 5.5420 5.7356 -3.8459) ; H3*
#( 7.3487 6.4089 -4.6867) ; O3*
#( 4.7442 0.4514 -0.1390) ; N1
#( 6.3687 2.1459 -0.5926) ; N3
#( 5.9795 0.9335 -0.2657) ; C2
#( 5.3052 2.9471 -0.8125) ; C4
#( 3.9891 2.5987 -0.7230) ; C5
#( 3.7016 1.2717 -0.3647) ; C6
#( 6.8745 -0.0224 -0.0058) ; N2
#( 3.1770 3.6859 -1.0198) ; N7
#( 5.3247 4.2695 -1.1710) ; N9
#( 4.0156 4.6415 -1.2759) ; C8
#( 2.4553 0.7925 -0.2390) ; O6
#( 4.6497 -0.5095 0.1212) ; H1
#( 6.6836 -0.9771 0.2627) ; H21
#( 7.8474 0.2424 -0.0653) ; H22
#( 3.4426 5.5361 -1.5199) ; H8
))
(define rG02
(make-constant-rG
#( 0.5566 0.0449 0.8296 ; dgf-base-tfo
0.5125 0.7673 -0.3854
-0.6538 0.6397 0.4041
-9.1161 -3.7679 -2.9968)
#( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
-0.0433 -0.4257 0.9038
-0.5788 0.7480 0.3246
1.5227 6.9114 -7.0765)
#( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
0.4552 0.6637 0.5935
-0.8042 0.0203 0.5941
-6.9472 -4.1186 -5.9108)
#( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
-0.8247 0.5587 -0.0878
0.0426 0.2162 0.9754
6.2694 -7.0540 3.3316)
#( 2.8930 8.5380 -3.3280) ; P
#( 1.6980 7.6960 -3.5570) ; O1P
#( 3.2260 9.5010 -4.4020) ; O2P
#( 4.1590 7.6040 -3.0340) ; O5*
#( 4.5778 6.6594 -4.0364) ; C5*
#( 4.9220 7.1963 -4.9204) ; H5*
#( 3.7996 5.9091 -4.1764) ; H5**
#( 5.7873 5.8869 -3.5482) ; C4*
#( 6.0405 5.0875 -4.2446) ; H4*
#( 6.9135 6.8036 -3.4310) ; O4*
#( 7.7293 6.4084 -2.3392) ; C1*
#( 8.7078 6.1815 -2.7624) ; H1*
#( 7.1305 5.1418 -1.7347) ; C2*
#( 7.2040 5.1982 -0.6486) ; H2**
#( 7.7417 4.0392 -2.3813) ; O2*
#( 8.6785 4.1443 -2.5630) ; H2*
#( 5.6666 5.2728 -2.1536) ; C3*
#( 5.1747 5.9805 -1.4863) ; H3*
#( 4.9997 4.0086 -2.1973) ; O3*
#( 10.3245 8.5459 1.5467) ; N1
#( 9.8051 6.9432 -0.1497) ; N3
#( 10.5175 7.4328 0.8408) ; C2
#( 8.7523 7.7422 -0.4228) ; C4
#( 8.4257 8.9060 0.2099) ; C5
#( 9.2665 9.3242 1.2540) ; C6
#( 11.6077 6.7966 1.2752) ; N2
#( 7.2750 9.4537 -0.3428) ; N7
#( 7.7962 7.5519 -1.3859) ; N9
#( 6.9479 8.6157 -1.2771) ; C8
#( 9.0664 10.4462 1.9610) ; O6
#( 10.9838 8.7524 2.2697) ; H1
#( 12.2274 7.0896 2.0170) ; H21
#( 11.8502 5.9398 0.7984) ; H22
#( 6.0430 8.9853 -1.7594) ; H8
))
(define rG03
(make-constant-rG
#( -0.5021 0.0731 0.8617 ; dgf-base-tfo
-0.8112 0.3054 -0.4986
-0.2996 -0.9494 -0.0940
6.4273 -5.1944 -3.7807)
#( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
-0.0433 -0.4257 0.9038
-0.5788 0.7480 0.3246
1.5227 6.9114 -7.0765)
#( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
0.4552 0.6637 0.5935
-0.8042 0.0203 0.5941
-6.9472 -4.1186 -5.9108)
#( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
-0.8247 0.5587 -0.0878
0.0426 0.2162 0.9754
6.2694 -7.0540 3.3316)
#( 2.8930 8.5380 -3.3280) ; P
#( 1.6980 7.6960 -3.5570) ; O1P
#( 3.2260 9.5010 -4.4020) ; O2P
#( 4.1590 7.6040 -3.0340) ; O5*
#( 4.1214 6.7116 -1.9049) ; C5*
#( 3.3465 5.9610 -2.0607) ; H5*
#( 4.0789 7.2928 -0.9837) ; H5**
#( 5.4170 5.9293 -1.8186) ; C4*
#( 5.4506 5.3400 -0.9023) ; H4*
#( 5.5067 5.0417 -2.9703) ; O4*
#( 6.8650 4.9152 -3.3612) ; C1*
#( 7.1090 3.8577 -3.2603) ; H1*
#( 7.7152 5.7282 -2.3894) ; C2*
#( 8.5029 6.2356 -2.9463) ; H2**
#( 8.1036 4.8568 -1.3419) ; O2*
#( 8.3270 3.9651 -1.6184) ; H2*
#( 6.7003 6.7565 -1.8911) ; C3*
#( 6.5898 7.5329 -2.6482) ; H3*
#( 7.0505 7.2878 -0.6105) ; O3*
#( 9.6740 4.7656 -7.6614) ; N1
#( 9.0739 4.3013 -5.3941) ; N3
#( 9.8416 4.2192 -6.4581) ; C2
#( 7.9885 5.0632 -5.6446) ; C4
#( 7.6822 5.6856 -6.8194) ; C5
#( 8.5831 5.5215 -7.8840) ; C6
#( 10.9733 3.5117 -6.4286) ; N2
#( 6.4857 6.3816 -6.7035) ; N7
#( 6.9740 5.3703 -4.7760) ; N9
#( 6.1133 6.1613 -5.4808) ; C8
#( 8.4084 6.0747 -9.0933) ; O6
#( 10.3759 4.5855 -8.3504) ; H1
#( 11.6254 3.3761 -7.1879) ; H21
#( 11.1917 3.0460 -5.5593) ; H22
#( 5.1705 6.6830 -5.3167) ; H8
))
(define rG04
(make-constant-rG
#( -0.5426 -0.8175 0.1929 ; dgf-base-tfo
0.8304 -0.5567 -0.0237
0.1267 0.1473 0.9809
-0.5075 8.3929 0.2229)
#( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
-0.0433 -0.4257 0.9038
-0.5788 0.7480 0.3246
1.5227 6.9114 -7.0765)
#( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
0.4552 0.6637 0.5935
-0.8042 0.0203 0.5941
-6.9472 -4.1186 -5.9108)
#( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
-0.8247 0.5587 -0.0878
0.0426 0.2162 0.9754
6.2694 -7.0540 3.3316)
#( 2.8930 8.5380 -3.3280) ; P
#( 1.6980 7.6960 -3.5570) ; O1P
#( 3.2260 9.5010 -4.4020) ; O2P
#( 4.1590 7.6040 -3.0340) ; O5*
#( 5.4352 8.2183 -2.7757) ; C5*
#( 5.3830 8.7883 -1.8481) ; H5*
#( 5.7729 8.7436 -3.6691) ; H5**
#( 6.4830 7.1518 -2.5252) ; C4*
#( 7.4749 7.5972 -2.4482) ; H4*
#( 6.1626 6.4620 -1.2827) ; O4*
#( 6.5431 5.0992 -1.3905) ; C1*
#( 7.2871 4.9328 -0.6114) ; H1*
#( 7.1852 4.8935 -2.7592) ; C2*
#( 6.8573 3.9363 -3.1645) ; H2**
#( 8.5780 5.1025 -2.6046) ; O2*
#( 8.9516 4.7577 -1.7902) ; H2*
#( 6.5522 6.0300 -3.5612) ; C3*
#( 5.5420 5.7356 -3.8459) ; H3*
#( 7.3487 6.4089 -4.6867) ; O3*
#( 3.6343 2.6680 2.0783) ; N1
#( 5.4505 3.9805 1.2446) ; N3
#( 4.7540 3.3816 2.1851) ; C2
#( 4.8805 3.7951 0.0354) ; C4
#( 3.7416 3.0925 -0.2305) ; C5
#( 3.0873 2.4980 0.8606) ; C6
#( 5.1433 3.4373 3.4609) ; N2
#( 3.4605 3.1184 -1.5906) ; N7
#( 5.3247 4.2695 -1.1710) ; N9
#( 4.4244 3.8244 -2.0953) ; C8
#( 1.9600 1.7805 0.7462) ; O6
#( 3.2489 2.2879 2.9191) ; H1
#( 4.6785 3.0243 4.2568) ; H21
#( 5.9823 3.9654 3.6539) ; H22
#( 4.2675 3.8876 -3.1721) ; H8
))
(define rG05
(make-constant-rG
#( -0.5891 0.0449 0.8068 ; dgf-base-tfo
0.5375 0.7673 0.3498
-0.6034 0.6397 -0.4762
-0.3019 -3.7679 -9.5913)
#( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
-0.0433 -0.4257 0.9038
-0.5788 0.7480 0.3246
1.5227 6.9114 -7.0765)
#( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
0.4552 0.6637 0.5935
-0.8042 0.0203 0.5941
-6.9472 -4.1186 -5.9108)
#( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
-0.8247 0.5587 -0.0878
0.0426 0.2162 0.9754
6.2694 -7.0540 3.3316)
#( 2.8930 8.5380 -3.3280) ; P
#( 1.6980 7.6960 -3.5570) ; O1P
#( 3.2260 9.5010 -4.4020) ; O2P
#( 4.1590 7.6040 -3.0340) ; O5*
#( 4.5778 6.6594 -4.0364) ; C5*
#( 4.9220 7.1963 -4.9204) ; H5*
#( 3.7996 5.9091 -4.1764) ; H5**
#( 5.7873 5.8869 -3.5482) ; C4*
#( 6.0405 5.0875 -4.2446) ; H4*
#( 6.9135 6.8036 -3.4310) ; O4*
#( 7.7293 6.4084 -2.3392) ; C1*
#( 8.7078 6.1815 -2.7624) ; H1*
#( 7.1305 5.1418 -1.7347) ; C2*
#( 7.2040 5.1982 -0.6486) ; H2**
#( 7.7417 4.0392 -2.3813) ; O2*
#( 8.6785 4.1443 -2.5630) ; H2*
#( 5.6666 5.2728 -2.1536) ; C3*
#( 5.1747 5.9805 -1.4863) ; H3*
#( 4.9997 4.0086 -2.1973) ; O3*
#( 10.2594 10.6774 -1.0056) ; N1
#( 9.7528 8.7080 -2.2631) ; N3
#( 10.4471 9.7876 -1.9791) ; C2
#( 8.7271 8.5575 -1.3991) ; C4
#( 8.4100 9.3803 -0.3580) ; C5
#( 9.2294 10.5030 -0.1574) ; C6
#( 11.5110 10.1256 -2.7114) ; N2
#( 7.2891 8.9068 0.3121) ; N7
#( 7.7962 7.5519 -1.3859) ; N9
#( 6.9702 7.8292 -0.3353) ; C8
#( 9.0349 11.3951 0.8250) ; O6
#( 10.9013 11.4422 -0.9512) ; H1
#( 12.1031 10.9341 -2.5861) ; H21
#( 11.7369 9.5180 -3.4859) ; H22
#( 6.0888 7.3990 0.1403) ; H8
))
(define rG06
(make-constant-rG
#( -0.9815 0.0731 -0.1772 ; dgf-base-tfo
0.1912 0.3054 -0.9328
-0.0141 -0.9494 -0.3137
5.7506 -5.1944 4.7470)
#( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo
-0.0433 -0.4257 0.9038
-0.5788 0.7480 0.3246
1.5227 6.9114 -7.0765)
#( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo
0.4552 0.6637 0.5935
-0.8042 0.0203 0.5941
-6.9472 -4.1186 -5.9108)
#( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo
-0.8247 0.5587 -0.0878
0.0426 0.2162 0.9754
6.2694 -7.0540 3.3316)
#( 2.8930 8.5380 -3.3280) ; P
#( 1.6980 7.6960 -3.5570) ; O1P
#( 3.2260 9.5010 -4.4020) ; O2P
#( 4.1590 7.6040 -3.0340) ; O5*
#( 4.1214 6.7116 -1.9049) ; C5*
#( 3.3465 5.9610 -2.0607) ; H5*
#( 4.0789 7.2928 -0.9837) ; H5**
#( 5.4170 5.9293 -1.8186) ; C4*
#( 5.4506 5.3400 -0.9023) ; H4*
#( 5.5067 5.0417 -2.9703) ; O4*
#( 6.8650 4.9152 -3.3612) ; C1*
#( 7.1090 3.8577 -3.2603) ; H1*
#( 7.7152 5.7282 -2.3894) ; C2*
#( 8.5029 6.2356 -2.9463) ; H2**
#( 8.1036 4.8568 -1.3419) ; O2*
#( 8.3270 3.9651 -1.6184) ; H2*
#( 6.7003 6.7565 -1.8911) ; C3*
#( 6.5898 7.5329 -2.6482) ; H3*
#( 7.0505 7.2878 -0.6105) ; O3*
#( 6.6624 3.5061 -8.2986) ; N1
#( 6.5810 3.2570 -5.9221) ; N3
#( 6.5151 2.8263 -7.1625) ; C2
#( 6.8364 4.5817 -5.8882) ; C4
#( 7.0116 5.4064 -6.9609) ; C5
#( 6.9173 4.8260 -8.2361) ; C6
#( 6.2717 1.5402 -7.4250) ; N2
#( 7.2573 6.7070 -6.5394) ; N7
#( 6.9740 5.3703 -4.7760) ; N9
#( 7.2238 6.6275 -5.2453) ; C8
#( 7.0668 5.5163 -9.3763) ; O6
#( 6.5754 2.9964 -9.1545) ; H1
#( 6.1908 1.1105 -8.3354) ; H21
#( 6.1346 0.9352 -6.6280) ; H22
#( 7.4108 7.6227 -4.8418) ; H8
))
(define rG07
(make-constant-rG
#( 0.0894 -0.6059 0.7905 ; dgf-base-tfo
-0.6810 0.5420 0.4924
-0.7268 -0.5824 -0.3642
34.1424 45.9610 -11.8600)
#( -0.8644 -0.4956 -0.0851 ; P-O3*-275-tfo
-0.0427 0.2409 -0.9696
0.5010 -0.8345 -0.2294
4.0167 54.5377 12.4779)
#( 0.3706 -0.6167 0.6945 ; P-O3*-180-tfo
-0.2867 -0.7872 -0.5460
0.8834 0.0032 -0.4686
-52.9020 18.6313 -0.6709)
#( 0.4155 0.9025 -0.1137 ; P-O3*-60-tfo
0.9040 -0.4236 -0.0582
-0.1007 -0.0786 -0.9918
-7.6624 -25.2080 49.5181)
#( 31.3810 0.1400 47.5810) ; P
#( 29.9860 0.6630 47.6290) ; O1P
#( 31.7210 -0.6460 48.8090) ; O2P
#( 32.4940 1.2540 47.2740) ; O5*
#( 33.8709 0.7918 47.2113) ; C5*
#( 34.1386 0.5870 46.1747) ; H5*
#( 34.0186 -0.0095 47.9353) ; H5**
#( 34.7297 1.9687 47.6685) ; C4*
#( 35.7723 1.6845 47.8113) ; H4*
#( 34.6455 2.9768 46.6660) ; O4*
#( 34.1690 4.1829 47.2627) ; C1*
#( 35.0437 4.7633 47.5560) ; H1*
#( 33.4145 3.7532 48.4954) ; C2*
#( 32.4340 3.3797 48.2001) ; H2**
#( 33.3209 4.6953 49.5217) ; O2*
#( 33.2374 5.6059 49.2295) ; H2*
#( 34.2724 2.5970 48.9773) ; C3*
#( 33.6373 1.8935 49.5157) ; H3*
#( 35.3453 3.1884 49.7285) ; O3*
#( 34.0511 7.8930 43.7791) ; N1
#( 34.9937 6.3369 45.3199) ; N3
#( 35.0882 7.3126 44.4200) ; C2
#( 33.7190 5.9650 45.5374) ; C4
#( 32.5845 6.4770 44.9458) ; C5
#( 32.7430 7.5179 43.9914) ; C6
#( 36.3030 7.7827 44.1036) ; N2
#( 31.4499 5.8335 45.4368) ; N7
#( 33.2760 4.9817 46.4043) ; N9
#( 31.9235 4.9639 46.2934) ; C8
#( 31.8602 8.1000 43.3695) ; O6
#( 34.2623 8.6223 43.1283) ; H1
#( 36.5188 8.5081 43.4347) ; H21
#( 37.0888 7.3524 44.5699) ; H22
#( 31.0815 4.4201 46.7218) ; H8
))
(define rG08
(make-constant-rG
#( 0.2224 0.6335 0.7411 ; dgf-base-tfo
-0.3644 -0.6510 0.6659
0.9043 -0.4181 0.0861
-47.6824 -0.5823 -31.7554)
#( -0.8644 -0.4956 -0.0851 ; P-O3*-275-tfo
-0.0427 0.2409 -0.9696
0.5010 -0.8345 -0.2294
4.0167 54.5377 12.4779)
#( 0.3706 -0.6167 0.6945 ; P-O3*-180-tfo
-0.2867 -0.7872 -0.5460
0.8834 0.0032 -0.4686
-52.9020 18.6313 -0.6709)
#( 0.4155 0.9025 -0.1137 ; P-O3*-60-tfo
0.9040 -0.4236 -0.0582
-0.1007 -0.0786 -0.9918
-7.6624 -25.2080 49.5181)
#( 31.3810 0.1400 47.5810) ; P
#( 29.9860 0.6630 47.6290) ; O1P
#( 31.7210 -0.6460 48.8090) ; O2P
#( 32.4940 1.2540 47.2740) ; O5*
#( 32.5924 2.3488 48.2255) ; C5*
#( 33.3674 2.1246 48.9584) ; H5*
#( 31.5994 2.5917 48.6037) ; H5**
#( 33.0722 3.5577 47.4258) ; C4*
#( 33.0310 4.4778 48.0089) ; H4*
#( 34.4173 3.3055 47.0316) ; O4*
#( 34.5056 3.3910 45.6094) ; C1*
#( 34.7881 4.4152 45.3663) ; H1*
#( 33.1122 3.1198 45.1010) ; C2*
#( 32.9230 2.0469 45.1369) ; H2**
#( 32.7946 3.6590 43.8529) ; O2*
#( 33.5170 3.6707 43.2207) ; H2*
#( 32.2730 3.8173 46.1566) ; C3*
#( 31.3094 3.3123 46.2244) ; H3*
#( 32.2391 5.2039 45.7807) ; O3*
#( 39.3337 2.7157 44.1441) ; N1
#( 37.4430 3.8242 45.0824) ; N3
#( 38.7276 3.7646 44.7403) ; C2
#( 36.7791 2.6963 44.7704) ; C4
#( 37.2860 1.5653 44.1678) ; C5
#( 38.6647 1.5552 43.8235) ; C6
#( 39.5123 4.8216 44.9936) ; N2
#( 36.2829 0.6110 44.0078) ; N7
#( 35.4394 2.4314 44.9931) ; N9
#( 35.2180 1.1815 44.5128) ; C8
#( 39.2907 0.6514 43.2796) ; O6
#( 40.3076 2.8048 43.9352) ; H1
#( 40.4994 4.9066 44.7977) ; H21
#( 39.0738 5.6108 45.4464) ; H22
#( 34.3856 0.4842 44.4185) ; H8
))
(define rG09
(make-constant-rG
#( -0.9699 -0.1688 -0.1753 ; dgf-base-tfo
-0.1050 -0.3598 0.9271
-0.2196 0.9176 0.3312
45.6217 -38.9484 -12.3208)
#( -0.8644 -0.4956 -0.0851 ; P-O3*-275-tfo
-0.0427 0.2409 -0.9696
0.5010 -0.8345 -0.2294
4.0167 54.5377 12.4779)
#( 0.3706 -0.6167 0.6945 ; P-O3*-180-tfo
-0.2867 -0.7872 -0.5460
0.8834 0.0032 -0.4686
-52.9020 18.6313 -0.6709)
#( 0.4155 0.9025 -0.1137 ; P-O3*-60-tfo
0.9040 -0.4236 -0.0582
-0.1007 -0.0786 -0.9918
-7.6624 -25.2080 49.5181)
#( 31.3810 0.1400 47.5810) ; P
#( 29.9860 0.6630 47.6290) ; O1P
#( 31.7210 -0.6460 48.8090) ; O2P
#( 32.4940 1.2540 47.2740) ; O5*
#( 33.8709 0.7918 47.2113) ; C5*
#( 34.1386 0.5870 46.1747) ; H5*
#( 34.0186 -0.0095 47.9353) ; H5**
#( 34.7297 1.9687 47.6685) ; C4*
#( 34.5880 2.8482 47.0404) ; H4*
#( 34.3575 2.2770 49.0081) ; O4*
#( 35.5157 2.1993 49.8389) ; C1*
#( 35.9424 3.2010 49.8893) ; H1*
#( 36.4701 1.2820 49.1169) ; C2*
#( 36.1545 0.2498 49.2683) ; H2**
#( 37.8262 1.4547 49.4008) ; O2*
#( 38.0227 1.6945 50.3094) ; H2*
#( 36.2242 1.6797 47.6725) ; C3*
#( 36.4297 0.8197 47.0351) ; H3*
#( 37.0289 2.8480 47.4426) ; O3*
#( 34.3005 3.5042 54.6070) ; N1
#( 34.7693 3.7936 52.2874) ; N3
#( 34.4484 4.2541 53.4939) ; C2
#( 34.9354 2.4584 52.2785) ; C4
#( 34.8092 1.5915 53.3422) ; C5
#( 34.4646 2.1367 54.6085) ; C6
#( 34.2514 5.5708 53.6503) ; N2
#( 35.0641 0.2835 52.9337) ; N7
#( 35.2669 1.6690 51.1915) ; N9
#( 35.3288 0.3954 51.6563) ; C8
#( 34.3151 1.5317 55.6650) ; O6
#( 34.0623 3.9797 55.4539) ; H1
#( 33.9950 6.0502 54.5016) ; H21
#( 34.3512 6.1432 52.8242) ; H22
#( 35.5414 -0.6006 51.2679) ; H8
))
(define rG10
(make-constant-rG
#( -0.0980 -0.9723 0.2122 ; dgf-base-tfo
-0.9731 0.1383 0.1841
-0.2083 -0.1885 -0.9597
17.8469 38.8265 37.0475)
#( -0.8644 -0.4956 -0.0851 ; P-O3*-275-tfo
-0.0427 0.2409 -0.9696
0.5010 -0.8345 -0.2294
4.0167 54.5377 12.4779)
#( 0.3706 -0.6167 0.6945 ; P-O3*-180-tfo
-0.2867 -0.7872 -0.5460
0.8834 0.0032 -0.4686
-52.9020 18.6313 -0.6709)
#( 0.4155 0.9025 -0.1137 ; P-O3*-60-tfo
0.9040 -0.4236 -0.0582
-0.1007 -0.0786 -0.9918
-7.6624 -25.2080 49.5181)
#( 31.3810 0.1400 47.5810) ; P
#( 29.9860 0.6630 47.6290) ; O1P
#( 31.7210 -0.6460 48.8090) ; O2P
#( 32.4940 1.2540 47.2740) ; O5*
#( 32.5924 2.3488 48.2255) ; C5*
#( 33.3674 2.1246 48.9584) ; H5*
#( 31.5994 2.5917 48.6037) ; H5**
#( 33.0722 3.5577 47.4258) ; C4*
#( 34.0333 3.3761 46.9447) ; H4*
#( 32.0890 3.8338 46.4332) ; O4*
#( 31.6377 5.1787 46.5914) ; C1*
#( 32.2499 5.8016 45.9392) ; H1*
#( 31.9167 5.5319 48.0305) ; C2*
#( 31.1507 5.0820 48.6621) ; H2**
#( 32.0865 6.8890 48.3114) ; O2*
#( 31.5363 7.4819 47.7942) ; H2*
#( 33.2398 4.8224 48.2563) ; C3*
#( 33.3166 4.5570 49.3108) ; H3*
#( 34.2528 5.7056 47.7476) ; O3*
#( 28.2782 6.3049 42.9364) ; N1
#( 30.4001 5.8547 43.9258) ; N3
#( 29.6195 6.1568 42.8913) ; C2
#( 29.7005 5.7006 45.0649) ; C4
#( 28.3383 5.8221 45.2343) ; C5
#( 27.5519 6.1461 44.0958) ; C6
#( 30.1838 6.3385 41.6890) ; N2
#( 27.9936 5.5926 46.5651) ; N7
#( 30.2046 5.3825 46.3136) ; N9
#( 29.1371 5.3398 47.1506) ; C8
#( 26.3361 6.3024 44.0495) ; O6
#( 27.8122 6.5394 42.0833) ; H1
#( 29.7125 6.5595 40.8235) ; H21
#( 31.1859 6.2231 41.6389) ; H22
#( 28.9406 5.1504 48.2059) ; H8
))
(define rGs
(list rG01 rG02 rG03 rG04 rG05 rG06 rG07 rG08 rG09 rG10))
(define rU
(make-constant-rU
#( -0.0359 -0.8071 0.5894 ; dgf-base-tfo
-0.2669 0.5761 0.7726
-0.9631 -0.1296 -0.2361
0.1584 8.3434 0.5434)
#( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
0.0649 0.4366 -0.8973
0.5521 -0.7648 -0.3322
1.6833 6.8060 -7.0011)
#( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
-0.4628 -0.6450 -0.6082
0.8168 -0.0436 -0.5753
-6.8179 -3.9778 -5.9887)
#( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
0.8103 -0.5790 0.0906
-0.0255 -0.1894 -0.9816
6.1203 -7.1051 3.1984)
#( 2.6760 -8.4960 3.2880) ; P
#( 1.4950 -7.6230 3.4770) ; O1P
#( 2.9490 -9.4640 4.3740) ; O2P
#( 3.9730 -7.5950 3.0340) ; O5*
#( 5.2430 -8.2420 2.8260) ; C5*
#( 5.1974 -8.8497 1.9223) ; H5*
#( 5.5548 -8.7348 3.7469) ; H5**
#( 6.3140 -7.2060 2.5510) ; C4*
#( 7.2954 -7.6762 2.4898) ; H4*
#( 6.0140 -6.5420 1.2890) ; O4*
#( 6.4190 -5.1840 1.3620) ; C1*
#( 7.1608 -5.0495 0.5747) ; H1*
#( 7.0760 -4.9560 2.7270) ; C2*
#( 6.7770 -3.9803 3.1099) ; H2**
#( 8.4500 -5.1930 2.5810) ; O2*
#( 8.8309 -4.8755 1.7590) ; H2*
#( 6.4060 -6.0590 3.5580) ; C3*
#( 5.4021 -5.7313 3.8281) ; H3*
#( 7.1570 -6.4240 4.7070) ; O3*
#( 5.2170 -4.3260 1.1690) ; N1
#( 4.2960 -2.2560 0.6290) ; N3
#( 5.4330 -3.0200 0.7990) ; C2
#( 2.9930 -2.6780 0.7940) ; C4
#( 2.8670 -4.0630 1.1830) ; C5
#( 3.9570 -4.8300 1.3550) ; C6
#( 6.5470 -2.5560 0.6290) ; O2
#( 2.0540 -1.9000 0.6130) ; O4
#( 4.4300 -1.3020 0.3600) ; H3
#( 1.9590 -4.4570 1.3250) ; H5
#( 3.8460 -5.7860 1.6240) ; H6
))
(define rU01
(make-constant-rU
#( -0.0137 -0.8012 0.5983 ; dgf-base-tfo
-0.2523 0.5817 0.7733
-0.9675 -0.1404 -0.2101
0.2031 8.3874 0.4228)
#( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
0.0649 0.4366 -0.8973
0.5521 -0.7648 -0.3322
1.6833 6.8060 -7.0011)
#( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
-0.4628 -0.6450 -0.6082
0.8168 -0.0436 -0.5753
-6.8179 -3.9778 -5.9887)
#( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
0.8103 -0.5790 0.0906
-0.0255 -0.1894 -0.9816
6.1203 -7.1051 3.1984)
#( 2.6760 -8.4960 3.2880) ; P
#( 1.4950 -7.6230 3.4770) ; O1P
#( 2.9490 -9.4640 4.3740) ; O2P
#( 3.9730 -7.5950 3.0340) ; O5*
#( 5.2416 -8.2422 2.8181) ; C5*
#( 5.2050 -8.8128 1.8901) ; H5*
#( 5.5368 -8.7738 3.7227) ; H5**
#( 6.3232 -7.2037 2.6002) ; C4*
#( 7.3048 -7.6757 2.5577) ; H4*
#( 6.0635 -6.5092 1.3456) ; O4*
#( 6.4697 -5.1547 1.4629) ; C1*
#( 7.2354 -5.0043 0.7018) ; H1*
#( 7.0856 -4.9610 2.8521) ; C2*
#( 6.7777 -3.9935 3.2487) ; H2**
#( 8.4627 -5.1992 2.7423) ; O2*
#( 8.8693 -4.8638 1.9399) ; H2*
#( 6.3877 -6.0809 3.6362) ; C3*
#( 5.3770 -5.7562 3.8834) ; H3*
#( 7.1024 -6.4754 4.7985) ; O3*
#( 5.2764 -4.2883 1.2538) ; N1
#( 4.3777 -2.2062 0.7229) ; N3
#( 5.5069 -2.9779 0.9088) ; C2
#( 3.0693 -2.6246 0.8500) ; C4
#( 2.9279 -4.0146 1.2149) ; C5
#( 4.0101 -4.7892 1.4017) ; C6
#( 6.6267 -2.5166 0.7728) ; O2
#( 2.1383 -1.8396 0.6581) ; O4
#( 4.5223 -1.2489 0.4716) ; H3
#( 2.0151 -4.4065 1.3290) ; H5
#( 3.8886 -5.7486 1.6535) ; H6
))
(define rU02
(make-constant-rU
#( 0.5141 0.0246 0.8574 ; dgf-base-tfo
-0.5547 -0.7529 0.3542
0.6542 -0.6577 -0.3734
-9.1111 -3.4598 -3.2939)
#( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
0.0649 0.4366 -0.8973
0.5521 -0.7648 -0.3322
1.6833 6.8060 -7.0011)
#( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
-0.4628 -0.6450 -0.6082
0.8168 -0.0436 -0.5753
-6.8179 -3.9778 -5.9887)
#( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
0.8103 -0.5790 0.0906
-0.0255 -0.1894 -0.9816
6.1203 -7.1051 3.1984)
#( 2.6760 -8.4960 3.2880) ; P
#( 1.4950 -7.6230 3.4770) ; O1P
#( 2.9490 -9.4640 4.3740) ; O2P
#( 3.9730 -7.5950 3.0340) ; O5*
#( 4.3825 -6.6585 4.0489) ; C5*
#( 4.6841 -7.2019 4.9443) ; H5*
#( 3.6189 -5.8889 4.1625) ; H5**
#( 5.6255 -5.9175 3.5998) ; C4*
#( 5.8732 -5.1228 4.3034) ; H4*
#( 6.7337 -6.8605 3.5222) ; O4*
#( 7.5932 -6.4923 2.4548) ; C1*
#( 8.5661 -6.2983 2.9064) ; H1*
#( 7.0527 -5.2012 1.8322) ; C2*
#( 7.1627 -5.2525 0.7490) ; H2**
#( 7.6666 -4.1249 2.4880) ; O2*
#( 8.5944 -4.2543 2.6981) ; H2*
#( 5.5661 -5.3029 2.2009) ; C3*
#( 5.0841 -6.0018 1.5172) ; H3*
#( 4.9062 -4.0452 2.2042) ; O3*
#( 7.6298 -7.6136 1.4752) ; N1
#( 8.6945 -8.7046 -0.2857) ; N3
#( 8.6943 -7.6514 0.6066) ; C2
#( 7.7426 -9.6987 -0.3801) ; C4
#( 6.6642 -9.5742 0.5722) ; C5
#( 6.6391 -8.5592 1.4526) ; C6
#( 9.5840 -6.8186 0.6136) ; O2
#( 7.8505 -10.5925 -1.2223) ; O4
#( 9.4601 -8.7514 -0.9277) ; H3
#( 5.9281 -10.2509 0.5782) ; H5
#( 5.8831 -8.4931 2.1028) ; H6
))
(define rU03
(make-constant-rU
#( -0.4993 0.0476 0.8651 ; dgf-base-tfo
0.8078 -0.3353 0.4847
0.3132 0.9409 0.1290
6.2989 -5.2303 -3.8577)
#( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
0.0649 0.4366 -0.8973
0.5521 -0.7648 -0.3322
1.6833 6.8060 -7.0011)
#( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
-0.4628 -0.6450 -0.6082
0.8168 -0.0436 -0.5753
-6.8179 -3.9778 -5.9887)
#( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
0.8103 -0.5790 0.0906
-0.0255 -0.1894 -0.9816
6.1203 -7.1051 3.1984)
#( 2.6760 -8.4960 3.2880) ; P
#( 1.4950 -7.6230 3.4770) ; O1P
#( 2.9490 -9.4640 4.3740) ; O2P
#( 3.9730 -7.5950 3.0340) ; O5*
#( 3.9938 -6.7042 1.9023) ; C5*
#( 3.2332 -5.9343 2.0319) ; H5*
#( 3.9666 -7.2863 0.9812) ; H5**
#( 5.3098 -5.9546 1.8564) ; C4*
#( 5.3863 -5.3702 0.9395) ; H4*
#( 5.3851 -5.0642 3.0076) ; O4*
#( 6.7315 -4.9724 3.4462) ; C1*
#( 7.0033 -3.9202 3.3619) ; H1*
#( 7.5997 -5.8018 2.4948) ; C2*
#( 8.3627 -6.3254 3.0707) ; H2**
#( 8.0410 -4.9501 1.4724) ; O2*
#( 8.2781 -4.0644 1.7570) ; H2*
#( 6.5701 -6.8129 1.9714) ; C3*
#( 6.4186 -7.5809 2.7299) ; H3*
#( 6.9357 -7.3841 0.7235) ; O3*
#( 6.8024 -5.4718 4.8475) ; N1
#( 7.9218 -5.5700 6.8877) ; N3
#( 7.8908 -5.0886 5.5944) ; C2
#( 6.9789 -6.3827 7.4823) ; C4
#( 5.8742 -6.7319 6.6202) ; C5
#( 5.8182 -6.2769 5.3570) ; C6
#( 8.7747 -4.3728 5.1568) ; O2
#( 7.1154 -6.7509 8.6509) ; O4
#( 8.7055 -5.3037 7.4491) ; H3
#( 5.1416 -7.3178 6.9665) ; H5
#( 5.0441 -6.5310 4.7784) ; H6
))
(define rU04
(make-constant-rU
#( -0.5669 -0.8012 0.1918 ; dgf-base-tfo
-0.8129 0.5817 0.0273
-0.1334 -0.1404 -0.9811
-0.3279 8.3874 0.3355)
#( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
0.0649 0.4366 -0.8973
0.5521 -0.7648 -0.3322
1.6833 6.8060 -7.0011)
#( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
-0.4628 -0.6450 -0.6082
0.8168 -0.0436 -0.5753
-6.8179 -3.9778 -5.9887)
#( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
0.8103 -0.5790 0.0906
-0.0255 -0.1894 -0.9816
6.1203 -7.1051 3.1984)
#( 2.6760 -8.4960 3.2880) ; P
#( 1.4950 -7.6230 3.4770) ; O1P
#( 2.9490 -9.4640 4.3740) ; O2P
#( 3.9730 -7.5950 3.0340) ; O5*
#( 5.2416 -8.2422 2.8181) ; C5*
#( 5.2050 -8.8128 1.8901) ; H5*
#( 5.5368 -8.7738 3.7227) ; H5**
#( 6.3232 -7.2037 2.6002) ; C4*
#( 7.3048 -7.6757 2.5577) ; H4*
#( 6.0635 -6.5092 1.3456) ; O4*
#( 6.4697 -5.1547 1.4629) ; C1*
#( 7.2354 -5.0043 0.7018) ; H1*
#( 7.0856 -4.9610 2.8521) ; C2*
#( 6.7777 -3.9935 3.2487) ; H2**
#( 8.4627 -5.1992 2.7423) ; O2*
#( 8.8693 -4.8638 1.9399) ; H2*
#( 6.3877 -6.0809 3.6362) ; C3*
#( 5.3770 -5.7562 3.8834) ; H3*
#( 7.1024 -6.4754 4.7985) ; O3*
#( 5.2764 -4.2883 1.2538) ; N1
#( 3.8961 -3.0896 -0.1893) ; N3
#( 5.0095 -3.8907 -0.0346) ; C2
#( 3.0480 -2.6632 0.8116) ; C4
#( 3.4093 -3.1310 2.1292) ; C5
#( 4.4878 -3.9124 2.3088) ; C6
#( 5.7005 -4.2164 -0.9842) ; O2
#( 2.0800 -1.9458 0.5503) ; O4
#( 3.6834 -2.7882 -1.1190) ; H3
#( 2.8508 -2.8721 2.9172) ; H5
#( 4.7188 -4.2247 3.2295) ; H6
))
(define rU05
(make-constant-rU
#( -0.6298 0.0246 0.7763 ; dgf-base-tfo
-0.5226 -0.7529 -0.4001
0.5746 -0.6577 0.4870
-0.0208 -3.4598 -9.6882)
#( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
0.0649 0.4366 -0.8973
0.5521 -0.7648 -0.3322
1.6833 6.8060 -7.0011)
#( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
-0.4628 -0.6450 -0.6082
0.8168 -0.0436 -0.5753
-6.8179 -3.9778 -5.9887)
#( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
0.8103 -0.5790 0.0906
-0.0255 -0.1894 -0.9816
6.1203 -7.1051 3.1984)
#( 2.6760 -8.4960 3.2880) ; P
#( 1.4950 -7.6230 3.4770) ; O1P
#( 2.9490 -9.4640 4.3740) ; O2P
#( 3.9730 -7.5950 3.0340) ; O5*
#( 4.3825 -6.6585 4.0489) ; C5*
#( 4.6841 -7.2019 4.9443) ; H5*
#( 3.6189 -5.8889 4.1625) ; H5**
#( 5.6255 -5.9175 3.5998) ; C4*
#( 5.8732 -5.1228 4.3034) ; H4*
#( 6.7337 -6.8605 3.5222) ; O4*
#( 7.5932 -6.4923 2.4548) ; C1*
#( 8.5661 -6.2983 2.9064) ; H1*
#( 7.0527 -5.2012 1.8322) ; C2*
#( 7.1627 -5.2525 0.7490) ; H2**
#( 7.6666 -4.1249 2.4880) ; O2*
#( 8.5944 -4.2543 2.6981) ; H2*
#( 5.5661 -5.3029 2.2009) ; C3*
#( 5.0841 -6.0018 1.5172) ; H3*
#( 4.9062 -4.0452 2.2042) ; O3*
#( 7.6298 -7.6136 1.4752) ; N1
#( 8.5977 -9.5977 0.7329) ; N3
#( 8.5951 -8.5745 1.6594) ; C2
#( 7.7372 -9.7371 -0.3364) ; C4
#( 6.7596 -8.6801 -0.4476) ; C5
#( 6.7338 -7.6721 0.4408) ; C6
#( 9.3993 -8.5377 2.5743) ; O2
#( 7.8374 -10.6990 -1.1008) ; O4
#( 9.2924 -10.3081 0.8477) ; H3
#( 6.0932 -8.6982 -1.1929) ; H5
#( 6.0481 -6.9515 0.3446) ; H6
))
(define rU06
(make-constant-rU
#( -0.9837 0.0476 -0.1733 ; dgf-base-tfo
-0.1792 -0.3353 0.9249
-0.0141 0.9409 0.3384
5.7793 -5.2303 4.5997)
#( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
0.0649 0.4366 -0.8973
0.5521 -0.7648 -0.3322
1.6833 6.8060 -7.0011)
#( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
-0.4628 -0.6450 -0.6082
0.8168 -0.0436 -0.5753
-6.8179 -3.9778 -5.9887)
#( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
0.8103 -0.5790 0.0906
-0.0255 -0.1894 -0.9816
6.1203 -7.1051 3.1984)
#( 2.6760 -8.4960 3.2880) ; P
#( 1.4950 -7.6230 3.4770) ; O1P
#( 2.9490 -9.4640 4.3740) ; O2P
#( 3.9730 -7.5950 3.0340) ; O5*
#( 3.9938 -6.7042 1.9023) ; C5*
#( 3.2332 -5.9343 2.0319) ; H5*
#( 3.9666 -7.2863 0.9812) ; H5**
#( 5.3098 -5.9546 1.8564) ; C4*
#( 5.3863 -5.3702 0.9395) ; H4*
#( 5.3851 -5.0642 3.0076) ; O4*
#( 6.7315 -4.9724 3.4462) ; C1*
#( 7.0033 -3.9202 3.3619) ; H1*
#( 7.5997 -5.8018 2.4948) ; C2*
#( 8.3627 -6.3254 3.0707) ; H2**
#( 8.0410 -4.9501 1.4724) ; O2*
#( 8.2781 -4.0644 1.7570) ; H2*
#( 6.5701 -6.8129 1.9714) ; C3*
#( 6.4186 -7.5809 2.7299) ; H3*
#( 6.9357 -7.3841 0.7235) ; O3*
#( 6.8024 -5.4718 4.8475) ; N1
#( 6.6920 -5.0495 7.1354) ; N3
#( 6.6201 -4.5500 5.8506) ; C2
#( 6.9254 -6.3614 7.4926) ; C4
#( 7.1046 -7.2543 6.3718) ; C5
#( 7.0391 -6.7951 5.1106) ; C6
#( 6.4083 -3.3696 5.6340) ; O2
#( 6.9679 -6.6901 8.6800) ; O4
#( 6.5626 -4.3957 7.8812) ; H3
#( 7.2781 -8.2254 6.5350) ; H5
#( 7.1657 -7.4312 4.3503) ; H6
))
(define rU07
(make-constant-rU
#( -0.9434 0.3172 0.0971 ; dgf-base-tfo
0.2294 0.4125 0.8816
0.2396 0.8539 -0.4619
8.3625 -52.7147 1.3745)
#( 0.2765 -0.1121 -0.9545 ; P-O3*-275-tfo
-0.8297 0.4733 -0.2959
0.4850 0.8737 0.0379
-14.7774 -45.2464 21.9088)
#( 0.1063 -0.6334 -0.7665 ; P-O3*-180-tfo
-0.5932 -0.6591 0.4624
-0.7980 0.4055 -0.4458
43.7634 4.3296 28.4890)
#( 0.7136 -0.5032 -0.4873 ; P-O3*-60-tfo
0.6803 0.3317 0.6536
-0.1673 -0.7979 0.5791
-17.1858 41.4390 -27.0751)
#( 21.3880 15.0780 45.5770) ; P
#( 21.9980 14.5500 46.8210) ; O1P
#( 21.1450 14.0270 44.5420) ; O2P
#( 22.1250 16.3600 44.9460) ; O5*
#( 21.5037 16.8594 43.7323) ; C5*
#( 20.8147 17.6663 43.9823) ; H5*
#( 21.1086 16.0230 43.1557) ; H5**
#( 22.5654 17.4874 42.8616) ; C4*
#( 22.1584 17.7243 41.8785) ; H4*
#( 23.0557 18.6826 43.4751) ; O4*
#( 24.4788 18.6151 43.6455) ; C1*
#( 24.9355 19.0840 42.7739) ; H1*
#( 24.7958 17.1427 43.6474) ; C2*
#( 24.5652 16.7400 44.6336) ; H2**
#( 26.1041 16.8773 43.2455) ; O2*
#( 26.7516 17.5328 43.5149) ; H2*
#( 23.8109 16.5979 42.6377) ; C3*
#( 23.5756 15.5686 42.9084) ; H3*
#( 24.2890 16.7447 41.2729) ; O3*
#( 24.9420 19.2174 44.8923) ; N1
#( 25.2655 20.5636 44.8883) ; N3
#( 25.1663 21.2219 43.8561) ; C2
#( 25.6911 21.1219 46.0494) ; C4
#( 25.8051 20.4068 47.2048) ; C5
#( 26.2093 20.9962 48.2534) ; C6
#( 25.4692 19.0221 47.2053) ; O2
#( 25.0502 18.4827 46.0370) ; O4
#( 25.9599 22.1772 46.0966) ; H3
#( 25.5545 18.4409 48.1234) ; H5
#( 24.7854 17.4265 45.9883) ; H6
))
(define rU08
(make-constant-rU
#( -0.0080 -0.7928 0.6094 ; dgf-base-tfo
-0.7512 0.4071 0.5197
-0.6601 -0.4536 -0.5988
44.1482 30.7036 2.1088)
#( 0.2765 -0.1121 -0.9545 ; P-O3*-275-tfo
-0.8297 0.4733 -0.2959
0.4850 0.8737 0.0379
-14.7774 -45.2464 21.9088)
#( 0.1063 -0.6334 -0.7665 ; P-O3*-180-tfo
-0.5932 -0.6591 0.4624
-0.7980 0.4055 -0.4458
43.7634 4.3296 28.4890)
#( 0.7136 -0.5032 -0.4873 ; P-O3*-60-tfo
0.6803 0.3317 0.6536
-0.1673 -0.7979 0.5791
-17.1858 41.4390 -27.0751)
#( 21.3880 15.0780 45.5770) ; P
#( 21.9980 14.5500 46.8210) ; O1P
#( 21.1450 14.0270 44.5420) ; O2P
#( 22.1250 16.3600 44.9460) ; O5*
#( 23.5096 16.1227 44.5783) ; C5*
#( 23.5649 15.8588 43.5222) ; H5*
#( 23.9621 15.4341 45.2919) ; H5**
#( 24.2805 17.4138 44.7151) ; C4*
#( 25.3492 17.2309 44.6030) ; H4*
#( 23.8497 18.3471 43.7208) ; O4*
#( 23.4090 19.5681 44.3321) ; C1*
#( 24.2595 20.2496 44.3524) ; H1*
#( 23.0418 19.1813 45.7407) ; C2*
#( 22.0532 18.7224 45.7273) ; H2**
#( 23.1307 20.2521 46.6291) ; O2*
#( 22.8888 21.1051 46.2611) ; H2*
#( 24.0799 18.1326 46.0700) ; C3*
#( 23.6490 17.4370 46.7900) ; H3*
#( 25.3329 18.7227 46.5109) ; O3*
#( 22.2515 20.1624 43.6698) ; N1
#( 22.4760 21.0609 42.6406) ; N3
#( 23.6229 21.3462 42.3061) ; C2
#( 21.3986 21.6081 42.0236) ; C4
#( 20.1189 21.3012 42.3804) ; C5
#( 19.1599 21.8516 41.7578) ; C6
#( 19.8919 20.3745 43.4387) ; O2
#( 20.9790 19.8423 44.0440) ; O4
#( 21.5235 22.3222 41.2097) ; H3
#( 18.8732 20.1200 43.7312) ; H5
#( 20.8545 19.1313 44.8608) ; H6
))
(define rU09
(make-constant-rU
#( -0.0317 0.1374 0.9900 ; dgf-base-tfo
-0.3422 -0.9321 0.1184
0.9391 -0.3351 0.0765
-32.1929 25.8198 -28.5088)
#( 0.2765 -0.1121 -0.9545 ; P-O3*-275-tfo
-0.8297 0.4733 -0.2959
0.4850 0.8737 0.0379
-14.7774 -45.2464 21.9088)
#( 0.1063 -0.6334 -0.7665 ; P-O3*-180-tfo
-0.5932 -0.6591 0.4624
-0.7980 0.4055 -0.4458
43.7634 4.3296 28.4890)
#( 0.7136 -0.5032 -0.4873 ; P-O3*-60-tfo
0.6803 0.3317 0.6536
-0.1673 -0.7979 0.5791
-17.1858 41.4390 -27.0751)
#( 21.3880 15.0780 45.5770) ; P
#( 21.9980 14.5500 46.8210) ; O1P
#( 21.1450 14.0270 44.5420) ; O2P
#( 22.1250 16.3600 44.9460) ; O5*
#( 21.5037 16.8594 43.7323) ; C5*
#( 20.8147 17.6663 43.9823) ; H5*
#( 21.1086 16.0230 43.1557) ; H5**
#( 22.5654 17.4874 42.8616) ; C4*
#( 23.0565 18.3036 43.3915) ; H4*
#( 23.5375 16.5054 42.4925) ; O4*
#( 23.6574 16.4257 41.0649) ; C1*
#( 24.4701 17.0882 40.7671) ; H1*
#( 22.3525 16.9643 40.5396) ; C2*
#( 21.5993 16.1799 40.6133) ; H2**
#( 22.4693 17.4849 39.2515) ; O2*
#( 23.0899 17.0235 38.6827) ; H2*
#( 22.0341 18.0633 41.5279) ; C3*
#( 20.9509 18.1709 41.5846) ; H3*
#( 22.7249 19.3020 41.2100) ; O3*
#( 23.8580 15.0648 40.5757) ; N1
#( 25.1556 14.5982 40.4523) ; N3
#( 26.1047 15.3210 40.7448) ; C2
#( 25.3391 13.3315 40.0020) ; C4
#( 24.2974 12.5148 39.6749) ; C5
#( 24.5450 11.3410 39.2610) ; C6
#( 22.9633 12.9979 39.8053) ; O2
#( 22.8009 14.2648 40.2524) ; O4
#( 26.3414 12.9194 39.8855) ; H3
#( 22.1227 12.3533 39.5486) ; H5
#( 21.7989 14.6788 40.3650) ; H6
))
(define rU10
(make-constant-rU
#( -0.9674 0.1021 -0.2318 ; dgf-base-tfo
-0.2514 -0.2766 0.9275
0.0306 0.9555 0.2933
27.8571 -42.1305 -24.4563)
#( 0.2765 -0.1121 -0.9545 ; P-O3*-275-tfo
-0.8297 0.4733 -0.2959
0.4850 0.8737 0.0379
-14.7774 -45.2464 21.9088)
#( 0.1063 -0.6334 -0.7665 ; P-O3*-180-tfo
-0.5932 -0.6591 0.4624
-0.7980 0.4055 -0.4458
43.7634 4.3296 28.4890)
#( 0.7136 -0.5032 -0.4873 ; P-O3*-60-tfo
0.6803 0.3317 0.6536
-0.1673 -0.7979 0.5791
-17.1858 41.4390 -27.0751)
#( 21.3880 15.0780 45.5770) ; P
#( 21.9980 14.5500 46.8210) ; O1P
#( 21.1450 14.0270 44.5420) ; O2P
#( 22.1250 16.3600 44.9460) ; O5*
#( 23.5096 16.1227 44.5783) ; C5*
#( 23.5649 15.8588 43.5222) ; H5*
#( 23.9621 15.4341 45.2919) ; H5**
#( 24.2805 17.4138 44.7151) ; C4*
#( 23.8509 18.1819 44.0720) ; H4*
#( 24.2506 17.8583 46.0741) ; O4*
#( 25.5830 18.0320 46.5775) ; C1*
#( 25.8569 19.0761 46.4256) ; H1*
#( 26.4410 17.1555 45.7033) ; C2*
#( 26.3459 16.1253 46.0462) ; H2**
#( 27.7649 17.5888 45.6478) ; O2*
#( 28.1004 17.9719 46.4616) ; H2*
#( 25.7796 17.2997 44.3513) ; C3*
#( 25.9478 16.3824 43.7871) ; H3*
#( 26.2154 18.4984 43.6541) ; O3*
#( 25.7321 17.6281 47.9726) ; N1
#( 25.5136 18.5779 48.9560) ; N3
#( 25.2079 19.7276 48.6503) ; C2
#( 25.6482 18.1987 50.2518) ; C4
#( 25.9847 16.9266 50.6092) ; C5
#( 26.0918 16.6439 51.8416) ; C6
#( 26.2067 15.9515 49.5943) ; O2
#( 26.0713 16.3497 48.3080) ; O4
#( 25.4890 18.9105 51.0618) ; H3
#( 26.4742 14.9310 49.8682) ; H5
#( 26.2346 15.6394 47.4975) ; H6
))
(define rUs
(list rU01 rU02 rU03 rU04 rU05 rU06 rU07 rU08 rU09 rU10))
(define rG*
(make-constant-rG
#( -0.2067 -0.0264 0.9780 ; dgf-base-tfo
0.9770 -0.0586 0.2049
0.0519 0.9979 0.0379
1.0331 -46.8078 -36.4742)
#( -0.8644 -0.4956 -0.0851 ; P-O3*-275-tfo
-0.0427 0.2409 -0.9696
0.5010 -0.8345 -0.2294
4.0167 54.5377 12.4779)
#( 0.3706 -0.6167 0.6945 ; P-O3*-180-tfo
-0.2867 -0.7872 -0.5460
0.8834 0.0032 -0.4686
-52.9020 18.6313 -0.6709)
#( 0.4155 0.9025 -0.1137 ; P-O3*-60-tfo
0.9040 -0.4236 -0.0582
-0.1007 -0.0786 -0.9918
-7.6624 -25.2080 49.5181)
#( 31.3810 0.1400 47.5810) ; P
#( 29.9860 0.6630 47.6290) ; O1P
#( 31.7210 -0.6460 48.8090) ; O2P
#( 32.4940 1.2540 47.2740) ; O5*
#( 32.1610 2.2370 46.2560) ; C5*
#( 31.2986 2.8190 46.5812) ; H5*
#( 32.0980 1.7468 45.2845) ; H5**
#( 33.3476 3.1959 46.1947) ; C4*
#( 33.2668 3.8958 45.3630) ; H4*
#( 33.3799 3.9183 47.4216) ; O4*
#( 34.6515 3.7222 48.0398) ; C1*
#( 35.2947 4.5412 47.7180) ; H1*
#( 35.1756 2.4228 47.4827) ; C2*
#( 34.6778 1.5937 47.9856) ; H2**
#( 36.5631 2.2672 47.4798) ; O2*
#( 37.0163 2.6579 48.2305) ; H2*
#( 34.6953 2.5043 46.0448) ; C3*
#( 34.5444 1.4917 45.6706) ; H3*
#( 35.6679 3.3009 45.3487) ; O3*
#( 37.4804 4.0914 52.2559) ; N1
#( 36.9670 4.1312 49.9281) ; N3
#( 37.8045 4.2519 50.9550) ; C2
#( 35.7171 3.8264 50.3222) ; C4
#( 35.2668 3.6420 51.6115) ; C5
#( 36.2037 3.7829 52.6706) ; C6
#( 39.0869 4.5552 50.7092) ; N2
#( 33.9075 3.3338 51.6102) ; N7
#( 34.6126 3.6358 49.5108) ; N9
#( 33.5805 3.3442 50.3425) ; C8
#( 35.9958 3.6512 53.8724) ; O6
#( 38.2106 4.2053 52.9295) ; H1
#( 39.8218 4.6863 51.3896) ; H21
#( 39.3420 4.6857 49.7407) ; H22
#( 32.5194 3.1070 50.2664) ; H8
))
(define rU*
(make-constant-rU
#( -0.0109 0.5907 0.8068 ; dgf-base-tfo
0.2217 -0.7853 0.5780
0.9751 0.1852 -0.1224
-1.4225 -11.0956 -2.5217)
#( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo
0.0649 0.4366 -0.8973
0.5521 -0.7648 -0.3322
1.6833 6.8060 -7.0011)
#( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo
-0.4628 -0.6450 -0.6082
0.8168 -0.0436 -0.5753
-6.8179 -3.9778 -5.9887)
#( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo
0.8103 -0.5790 0.0906
-0.0255 -0.1894 -0.9816
6.1203 -7.1051 3.1984)
#( 2.6760 -8.4960 3.2880) ; P
#( 1.4950 -7.6230 3.4770) ; O1P
#( 2.9490 -9.4640 4.3740) ; O2P
#( 3.9730 -7.5950 3.0340) ; O5*
#( 5.2430 -8.2420 2.8260) ; C5*
#( 5.1974 -8.8497 1.9223) ; H5*
#( 5.5548 -8.7348 3.7469) ; H5**
#( 6.3140 -7.2060 2.5510) ; C4*
#( 5.8744 -6.2116 2.4731) ; H4*
#( 7.2798 -7.2260 3.6420) ; O4*
#( 8.5733 -6.9410 3.1329) ; C1*
#( 8.9047 -6.0374 3.6446) ; H1*
#( 8.4429 -6.6596 1.6327) ; C2*
#( 9.2880 -7.1071 1.1096) ; H2**
#( 8.2502 -5.2799 1.4754) ; O2*
#( 8.7676 -4.7284 2.0667) ; H2*
#( 7.1642 -7.4416 1.3021) ; C3*
#( 7.4125 -8.5002 1.2260) ; H3*
#( 6.5160 -6.9772 0.1267) ; O3*
#( 9.4531 -8.1107 3.4087) ; N1
#( 11.5931 -9.0015 3.6357) ; N3
#( 10.8101 -7.8950 3.3748) ; C2
#( 11.1439 -10.2744 3.9206) ; C4
#( 9.7056 -10.4026 3.9332) ; C5
#( 8.9192 -9.3419 3.6833) ; C6
#( 11.3013 -6.8063 3.1326) ; O2
#( 11.9431 -11.1876 4.1375) ; O4
#( 12.5840 -8.8673 3.6158) ; H3
#( 9.2891 -11.2898 4.1313) ; H5
#( 7.9263 -9.4537 3.6977) ; H6
))
; -- PARTIAL INSTANTIATIONS ---------------------------------------------------
(define (get-var id lst)
(let ((v (car lst)))
(if (= id (var-id v))
v
(get-var id (cdr lst)))))
(define (make-relative-nuc tfo n)
(cond ((rA? n)
(make-rA
(nuc-dgf-base-tfo n)
(nuc-P-O3*-275-tfo n)
(nuc-P-O3*-180-tfo n)
(nuc-P-O3*-60-tfo n)
(lazy-computation-of (tfo-apply tfo (nuc-P n)))
(lazy-computation-of (tfo-apply tfo (nuc-O1P n)))
(lazy-computation-of (tfo-apply tfo (nuc-O2P n)))
(lazy-computation-of (tfo-apply tfo (nuc-O5* n)))
(lazy-computation-of (tfo-apply tfo (nuc-C5* n)))
(lazy-computation-of (tfo-apply tfo (nuc-H5* n)))
(lazy-computation-of (tfo-apply tfo (nuc-H5** n)))
(lazy-computation-of (tfo-apply tfo (nuc-C4* n)))
(lazy-computation-of (tfo-apply tfo (nuc-H4* n)))
(lazy-computation-of (tfo-apply tfo (nuc-O4* n)))
(lazy-computation-of (tfo-apply tfo (nuc-C1* n)))
(lazy-computation-of (tfo-apply tfo (nuc-H1* n)))
(lazy-computation-of (tfo-apply tfo (nuc-C2* n)))
(lazy-computation-of (tfo-apply tfo (nuc-H2** n)))
(lazy-computation-of (tfo-apply tfo (nuc-O2* n)))
(lazy-computation-of (tfo-apply tfo (nuc-H2* n)))
(lazy-computation-of (tfo-apply tfo (nuc-C3* n)))
(lazy-computation-of (tfo-apply tfo (nuc-H3* n)))
(lazy-computation-of (tfo-apply tfo (nuc-O3* n)))
(lazy-computation-of (tfo-apply tfo (nuc-N1 n)))
(lazy-computation-of (tfo-apply tfo (nuc-N3 n)))
(lazy-computation-of (tfo-apply tfo (nuc-C2 n)))
(lazy-computation-of (tfo-apply tfo (nuc-C4 n)))
(lazy-computation-of (tfo-apply tfo (nuc-C5 n)))
(lazy-computation-of (tfo-apply tfo (nuc-C6 n)))
(lazy-computation-of (tfo-apply tfo (rA-N6 n)))
(lazy-computation-of (tfo-apply tfo (rA-N7 n)))
(lazy-computation-of (tfo-apply tfo (rA-N9 n)))
(lazy-computation-of (tfo-apply tfo (rA-C8 n)))
(lazy-computation-of (tfo-apply tfo (rA-H2 n)))
(lazy-computation-of (tfo-apply tfo (rA-H61 n)))
(lazy-computation-of (tfo-apply tfo (rA-H62 n)))
(lazy-computation-of (tfo-apply tfo (rA-H8 n)))))
((rC? n)
(make-rC
(nuc-dgf-base-tfo n)
(nuc-P-O3*-275-tfo n)
(nuc-P-O3*-180-tfo n)
(nuc-P-O3*-60-tfo n)
(lazy-computation-of (tfo-apply tfo (nuc-P n)))
(lazy-computation-of (tfo-apply tfo (nuc-O1P n)))
(lazy-computation-of (tfo-apply tfo (nuc-O2P n)))
(lazy-computation-of (tfo-apply tfo (nuc-O5* n)))
(lazy-computation-of (tfo-apply tfo (nuc-C5* n)))
(lazy-computation-of (tfo-apply tfo (nuc-H5* n)))
(lazy-computation-of (tfo-apply tfo (nuc-H5** n)))
(lazy-computation-of (tfo-apply tfo (nuc-C4* n)))
(lazy-computation-of (tfo-apply tfo (nuc-H4* n)))
(lazy-computation-of (tfo-apply tfo (nuc-O4* n)))
(lazy-computation-of (tfo-apply tfo (nuc-C1* n)))
(lazy-computation-of (tfo-apply tfo (nuc-H1* n)))
(lazy-computation-of (tfo-apply tfo (nuc-C2* n)))
(lazy-computation-of (tfo-apply tfo (nuc-H2** n)))
(lazy-computation-of (tfo-apply tfo (nuc-O2* n)))
(lazy-computation-of (tfo-apply tfo (nuc-H2* n)))
(lazy-computation-of (tfo-apply tfo (nuc-C3* n)))
(lazy-computation-of (tfo-apply tfo (nuc-H3* n)))
(lazy-computation-of (tfo-apply tfo (nuc-O3* n)))
(lazy-computation-of (tfo-apply tfo (nuc-N1 n)))
(lazy-computation-of (tfo-apply tfo (nuc-N3 n)))
(lazy-computation-of (tfo-apply tfo (nuc-C2 n)))
(lazy-computation-of (tfo-apply tfo (nuc-C4 n)))
(lazy-computation-of (tfo-apply tfo (nuc-C5 n)))
(lazy-computation-of (tfo-apply tfo (nuc-C6 n)))
(lazy-computation-of (tfo-apply tfo (rC-N4 n)))
(lazy-computation-of (tfo-apply tfo (rC-O2 n)))
(lazy-computation-of (tfo-apply tfo (rC-H41 n)))
(lazy-computation-of (tfo-apply tfo (rC-H42 n)))
(lazy-computation-of (tfo-apply tfo (rC-H5 n)))
(lazy-computation-of (tfo-apply tfo (rC-H6 n)))))
((rG? n)
(make-rG
(nuc-dgf-base-tfo n)
(nuc-P-O3*-275-tfo n)
(nuc-P-O3*-180-tfo n)
(nuc-P-O3*-60-tfo n)
(lazy-computation-of (tfo-apply tfo (nuc-P n)))
(lazy-computation-of (tfo-apply tfo (nuc-O1P n)))
(lazy-computation-of (tfo-apply tfo (nuc-O2P n)))
(lazy-computation-of (tfo-apply tfo (nuc-O5* n)))
(lazy-computation-of (tfo-apply tfo (nuc-C5* n)))
(lazy-computation-of (tfo-apply tfo (nuc-H5* n)))
(lazy-computation-of (tfo-apply tfo (nuc-H5** n)))
(lazy-computation-of (tfo-apply tfo (nuc-C4* n)))
(lazy-computation-of (tfo-apply tfo (nuc-H4* n)))
(lazy-computation-of (tfo-apply tfo (nuc-O4* n)))
(lazy-computation-of (tfo-apply tfo (nuc-C1* n)))
(lazy-computation-of (tfo-apply tfo (nuc-H1* n)))
(lazy-computation-of (tfo-apply tfo (nuc-C2* n)))
(lazy-computation-of (tfo-apply tfo (nuc-H2** n)))
(lazy-computation-of (tfo-apply tfo (nuc-O2* n)))
(lazy-computation-of (tfo-apply tfo (nuc-H2* n)))
(lazy-computation-of (tfo-apply tfo (nuc-C3* n)))
(lazy-computation-of (tfo-apply tfo (nuc-H3* n)))
(lazy-computation-of (tfo-apply tfo (nuc-O3* n)))
(lazy-computation-of (tfo-apply tfo (nuc-N1 n)))
(lazy-computation-of (tfo-apply tfo (nuc-N3 n)))
(lazy-computation-of (tfo-apply tfo (nuc-C2 n)))
(lazy-computation-of (tfo-apply tfo (nuc-C4 n)))
(lazy-computation-of (tfo-apply tfo (nuc-C5 n)))
(lazy-computation-of (tfo-apply tfo (nuc-C6 n)))
(lazy-computation-of (tfo-apply tfo (rG-N2 n)))
(lazy-computation-of (tfo-apply tfo (rG-N7 n)))
(lazy-computation-of (tfo-apply tfo (rG-N9 n)))
(lazy-computation-of (tfo-apply tfo (rG-C8 n)))
(lazy-computation-of (tfo-apply tfo (rG-O6 n)))
(lazy-computation-of (tfo-apply tfo (rG-H1 n)))
(lazy-computation-of (tfo-apply tfo (rG-H21 n)))
(lazy-computation-of (tfo-apply tfo (rG-H22 n)))
(lazy-computation-of (tfo-apply tfo (rG-H8 n)))))
(else
(make-rU
(nuc-dgf-base-tfo n)
(nuc-P-O3*-275-tfo n)
(nuc-P-O3*-180-tfo n)
(nuc-P-O3*-60-tfo n)
(lazy-computation-of (tfo-apply tfo (nuc-P n)))
(lazy-computation-of (tfo-apply tfo (nuc-O1P n)))
(lazy-computation-of (tfo-apply tfo (nuc-O2P n)))
(lazy-computation-of (tfo-apply tfo (nuc-O5* n)))
(lazy-computation-of (tfo-apply tfo (nuc-C5* n)))
(lazy-computation-of (tfo-apply tfo (nuc-H5* n)))
(lazy-computation-of (tfo-apply tfo (nuc-H5** n)))
(lazy-computation-of (tfo-apply tfo (nuc-C4* n)))
(lazy-computation-of (tfo-apply tfo (nuc-H4* n)))
(lazy-computation-of (tfo-apply tfo (nuc-O4* n)))
(lazy-computation-of (tfo-apply tfo (nuc-C1* n)))
(lazy-computation-of (tfo-apply tfo (nuc-H1* n)))
(lazy-computation-of (tfo-apply tfo (nuc-C2* n)))
(lazy-computation-of (tfo-apply tfo (nuc-H2** n)))
(lazy-computation-of (tfo-apply tfo (nuc-O2* n)))
(lazy-computation-of (tfo-apply tfo (nuc-H2* n)))
(lazy-computation-of (tfo-apply tfo (nuc-C3* n)))
(lazy-computation-of (tfo-apply tfo (nuc-H3* n)))
(lazy-computation-of (tfo-apply tfo (nuc-O3* n)))
(lazy-computation-of (tfo-apply tfo (nuc-N1 n)))
(lazy-computation-of (tfo-apply tfo (nuc-N3 n)))
(lazy-computation-of (tfo-apply tfo (nuc-C2 n)))
(lazy-computation-of (tfo-apply tfo (nuc-C4 n)))
(lazy-computation-of (tfo-apply tfo (nuc-C5 n)))
(lazy-computation-of (tfo-apply tfo (nuc-C6 n)))
(lazy-computation-of (tfo-apply tfo (rU-O2 n)))
(lazy-computation-of (tfo-apply tfo (rU-O4 n)))
(lazy-computation-of (tfo-apply tfo (rU-H3 n)))
(lazy-computation-of (tfo-apply tfo (rU-H5 n)))
(lazy-computation-of (tfo-apply tfo (rU-H6 n)))))))
; -- SEARCH -------------------------------------------------------------------
; Sequential backtracking algorithm
(define (search partial-inst domains constraint?)
(if (null? domains)
(list partial-inst)
(let ((remaining-domains (cdr domains)))
(define (try-assignments lst)
(if (null? lst)
'()
(let ((var (car lst)))
(if (constraint? var partial-inst)
(let* ((subsols1
(search
(cons var partial-inst)
remaining-domains
constraint?))
(subsols2
(try-assignments (cdr lst))))
(append subsols1 subsols2))
(try-assignments (cdr lst))))))
(try-assignments ((car domains) partial-inst)))))
; -- DOMAINS ------------------------------------------------------------------
; Primary structure: strand A CUGCCACGUCUG, strand B CAGACGUGGCAG
;
; Secondary structure: strand A CUGCCACGUCUG
; ||||||||||||
; GACGGUGCAGAC strand B
;
; Tertiary structure:
;
; 5' end of strand A C1----G12 3' end of strand B
; U2-------A11
; G3-------C10
; C4-----G9
; C5---G8
; A6
; G6-C7
; C5----G8
; A4-------U9
; G3--------C10
; A2-------U11
; 5' end of strand B C1----G12 3' end of strand A
;
; "helix", "stacked" and "connected" describe the spatial relationship
; between two consecutive nucleotides. E.g. the nucleotides C1 and U2
; from the strand A.
;
; "wc" (stands for Watson-Crick and is a type of base-pairing),
; and "wc-dumas" describe the spatial relationship between
; nucleotides from two chains that are growing in opposite directions.
; E.g. the nucleotides C1 from strand A and G12 from strand B.
; Dynamic Domains
; Given,
; "ref" a nucleotide which is already positioned,
; "nuc" the nucleotide to be placed,
; and "tfo" a transformation matrix which expresses the desired
; relationship between "ref" and "nuc",
; the function "dgf-base" computes the transformation matrix that
; places the nucleotide "nuc" in the given relationship to "ref".
(define (dgf-base tfo ref nuc)
(let* ((ref-nuc (var-nuc ref))
(align
(tfo-inv-ortho
(cond ((rA? ref-nuc)
(tfo-align (atom-pos nuc-C1* ref)
(atom-pos rA-N9 ref)
(atom-pos nuc-C4 ref)))
((rC? ref-nuc)
(tfo-align (atom-pos nuc-C1* ref)
(atom-pos nuc-N1 ref)
(atom-pos nuc-C2 ref)))
((rG? ref-nuc)
(tfo-align (atom-pos nuc-C1* ref)
(atom-pos rG-N9 ref)
(atom-pos nuc-C4 ref)))
(else
(tfo-align (atom-pos nuc-C1* ref)
(atom-pos nuc-N1 ref)
(atom-pos nuc-C2 ref)))))))
(tfo-combine (nuc-dgf-base-tfo nuc)
(tfo-combine tfo align))))
; Placement of first nucleotide.
(define (reference nuc i)
(lambda (partial-inst)
(list (mk-var i tfo-id nuc))))
; The transformation matrix for wc is from:
;
; Chandrasekaran R. et al (1989) A Re-Examination of the Crystal
; Structure of A-DNA Using Fiber Diffraction Data. J. Biomol.
; Struct. & Dynamics 6(6):1189-1202.
(define wc-tfo
'#(-1.0000 0.0028 -0.0019
0.0028 0.3468 -0.9379
-0.0019 -0.9379 -0.3468
-0.0080 6.0730 8.7208))
(define (wc nuc i j)
(lambda (partial-inst)
(let* ((ref (get-var j partial-inst))
(tfo (dgf-base wc-tfo ref nuc)))
(list (mk-var i tfo nuc)))))
(define wc-Dumas-tfo
'#(-0.9737 -0.1834 0.1352
-0.1779 0.2417 -0.9539
0.1422 -0.9529 -0.2679
0.4837 6.2649 8.0285))
(define (wc-Dumas nuc i j)
(lambda (partial-inst)
(let* ((ref (get-var j partial-inst))
(tfo (dgf-base wc-Dumas-tfo ref nuc)))
(list (mk-var i tfo nuc)))))
(define helix5*-tfo
'#( 0.9886 -0.0961 0.1156
0.1424 0.8452 -0.5152
-0.0482 0.5258 0.8492
-3.8737 0.5480 3.8024))
(define (helix5* nuc i j)
(lambda (partial-inst)
(let* ((ref (get-var j partial-inst))
(tfo (dgf-base helix5*-tfo ref nuc)))
(list (mk-var i tfo nuc)))))
(define helix3*-tfo
'#( 0.9886 0.1424 -0.0482
-0.0961 0.8452 0.5258
0.1156 -0.5152 0.8492
3.4426 2.0474 -3.7042))
(define (helix3* nuc i j)
(lambda (partial-inst)
(let* ((ref (get-var j partial-inst))
(tfo (dgf-base helix3*-tfo ref nuc)))
(list (mk-var i tfo nuc)))))
(define G37-A38-tfo
'#( 0.9991 0.0164 -0.0387
-0.0375 0.7616 -0.6470
0.0189 0.6478 0.7615
-3.3018 0.9975 2.5585))
(define (G37-A38 nuc i j)
(lambda (partial-inst)
(let* ((ref (get-var j partial-inst))
(tfo (dgf-base G37-A38-tfo ref nuc)))
(mk-var i tfo nuc))))
(define (stacked5* nuc i j)
(lambda (partial-inst)
(cons ((G37-A38 nuc i j) partial-inst)
((helix5* nuc i j) partial-inst))))
(define A38-G37-tfo
'#( 0.9991 -0.0375 0.0189
0.0164 0.7616 0.6478
-0.0387 -0.6470 0.7615
3.3819 0.7718 -2.5321))
(define (A38-G37 nuc i j)
(lambda (partial-inst)
(let* ((ref (get-var j partial-inst))
(tfo (dgf-base A38-G37-tfo ref nuc)))
(mk-var i tfo nuc))))
(define (stacked3* nuc i j)
(lambda (partial-inst)
(cons ((A38-G37 nuc i j) partial-inst)
((helix3* nuc i j) partial-inst))))
(define (P-O3* nucs i j)
(lambda (partial-inst)
(let* ((ref (get-var j partial-inst))
(align
(tfo-inv-ortho
(tfo-align (atom-pos nuc-O3* ref)
(atom-pos nuc-C3* ref)
(atom-pos nuc-C4* ref)))))
(let loop ((lst nucs) (domains '()))
(if (null? lst)
domains
(let ((nuc (car lst)))
(let ((tfo-60 (tfo-combine (nuc-P-O3*-60-tfo nuc) align))
(tfo-180 (tfo-combine (nuc-P-O3*-180-tfo nuc) align))
(tfo-275 (tfo-combine (nuc-P-O3*-275-tfo nuc) align)))
(loop (cdr lst)
(cons (mk-var i tfo-60 nuc)
(cons (mk-var i tfo-180 nuc)
(cons (mk-var i tfo-275 nuc) domains)))))))))))
; -- PROBLEM STATEMENT --------------------------------------------------------
; Define anticodon problem -- Science 253:1255 Figure 3a, 3b and 3c
(define anticodon-domains
(list
(reference rC 27 )
(helix5* rC 28 27)
(helix5* rA 29 28)
(helix5* rG 30 29)
(helix5* rA 31 30)
(wc rU 39 31)
(helix5* rC 40 39)
(helix5* rU 41 40)
(helix5* rG 42 41)
(helix5* rG 43 42)
(stacked3* rA 38 39)
(stacked3* rG 37 38)
(stacked3* rA 36 37)
(stacked3* rA 35 36)
(stacked3* rG 34 35);<-. Distance
(P-O3* rCs 32 31); | Constraint
(P-O3* rUs 33 32);<-' 3.0 Angstroms
))
; Anticodon constraint
(define (anticodon-constraint? v partial-inst)
(if (= (var-id v) 33)
(let ((p (atom-pos nuc-P (get-var 34 partial-inst))) ; P in nucleotide 34
(o3* (atom-pos nuc-O3* v))) ; O3' in nucl. 33
(FLOAT<= (pt-dist p o3*) 3.0)) ; check distance
#t))
(define (anticodon)
(search '() anticodon-domains anticodon-constraint?))
; Define pseudoknot problem -- Science 253:1255 Figure 4a and 4b
(define pseudoknot-domains
(list
(reference rA 23 )
(wc-Dumas rU 8 23)
(helix3* rG 22 23)
(wc-Dumas rC 9 22)
(helix3* rG 21 22)
(wc-Dumas rC 10 21)
(helix3* rC 20 21)
(wc-Dumas rG 11 20)
(helix3* rU* 19 20);<-.
(wc-Dumas rA 12 19); | Distance
; ; | Constraint
; Helix 1 ; | 4.0 Angstroms
(helix3* rC 3 19); |
(wc-Dumas rG 13 3); |
(helix3* rC 2 3); |
(wc-Dumas rG 14 2); |
(helix3* rC 1 2); |
(wc-Dumas rG* 15 1); |
; ; |
; L2 LOOP ; |
(P-O3* rUs 16 15); |
(P-O3* rCs 17 16); |
(P-O3* rAs 18 17);<-'
;
; L1 LOOP
(helix3* rU 7 8);<-.
(P-O3* rCs 4 3); | Constraint
(stacked5* rU 5 4); | 4.5 Angstroms
(stacked5* rC 6 5);<-'
))
; Pseudoknot constraint
(define (pseudoknot-constraint? v partial-inst)
(case (var-id v)
((18)
(let ((p (atom-pos nuc-P (get-var 19 partial-inst)))
(o3* (atom-pos nuc-O3* v)))
(FLOAT<= (pt-dist p o3*) 4.0)))
((6)
(let ((p (atom-pos nuc-P (get-var 7 partial-inst)))
(o3* (atom-pos nuc-O3* v)))
(FLOAT<= (pt-dist p o3*) 4.5)))
(else
#t)))
(define (pseudoknot)
(search '() pseudoknot-domains pseudoknot-constraint?))
; -- TESTING -----------------------------------------------------------------
(define (list-of-atoms n)
(append (list-of-common-atoms n)
(list-of-specific-atoms n)))
(define (list-of-common-atoms n)
(list
(nuc-P n)
(nuc-O1P n)
(nuc-O2P n)
(nuc-O5* n)
(nuc-C5* n)
(nuc-H5* n)
(nuc-H5** n)
(nuc-C4* n)
(nuc-H4* n)
(nuc-O4* n)
(nuc-C1* n)
(nuc-H1* n)
(nuc-C2* n)
(nuc-H2** n)
(nuc-O2* n)
(nuc-H2* n)
(nuc-C3* n)
(nuc-H3* n)
(nuc-O3* n)
(nuc-N1 n)
(nuc-N3 n)
(nuc-C2 n)
(nuc-C4 n)
(nuc-C5 n)
(nuc-C6 n)))
(define (list-of-specific-atoms n)
(cond ((rA? n)
(list
(rA-N6 n)
(rA-N7 n)
(rA-N9 n)
(rA-C8 n)
(rA-H2 n)
(rA-H61 n)
(rA-H62 n)
(rA-H8 n)))
((rC? n)
(list
(rC-N4 n)
(rC-O2 n)
(rC-H41 n)
(rC-H42 n)
(rC-H5 n)
(rC-H6 n)))
((rG? n)
(list
(rG-N2 n)
(rG-N7 n)
(rG-N9 n)
(rG-C8 n)
(rG-O6 n)
(rG-H1 n)
(rG-H21 n)
(rG-H22 n)
(rG-H8 n)))
(else
(list
(rU-O2 n)
(rU-O4 n)
(rU-H3 n)
(rU-H5 n)
(rU-H6 n)))))
(define (var-most-distant-atom v)
(define (distance pos)
(let ((abs-pos (absolute-pos v pos)))
(let ((x (pt-x abs-pos)) (y (pt-y abs-pos)) (z (pt-z abs-pos)))
(FLOATsqrt (FLOAT+ (FLOAT* x x) (FLOAT* y y) (FLOAT* z z))))))
(maximum (map distance (list-of-atoms (var-nuc v)))))
(define (sol-most-distant-atom s)
(maximum (map var-most-distant-atom s)))
(define (most-distant-atom sols)
(maximum (map sol-most-distant-atom sols)))
(define (maximum lst)
(let loop ((m (car lst)) (l (cdr lst)))
(if (null? l)
m
(let ((x (car l)))
(loop (if (FLOAT> x m) x m) (cdr l))))))
(define (check)
(length (pseudoknot)))
(define (run)
(most-distant-atom (pseudoknot)))
; To run program, evaluate: (run)
(time (let loop ((i 10)) (if (zero? i) 'done (begin (run) (loop (- i 1))))))
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