RDR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O15	C10	sing	1.43Å	1.42Å
O15	H15	sing	0.97Å	0.95Å
C10	C6	sing	1.53Å	1.55Å
C10	H101	sing	1.09Å	1.12Å
C10	H102	sing	1.09Å	1.12Å
C6	N2	sing	1.47Å	1.50Å
C6	H61	sing	1.09Å	1.12Å
C6	H62	sing	1.09Å	1.11Å
N2	C5	sing	1.37Å	1.41Å	Aromatic
N2	C1	sing	1.37Å	1.38Å	Aromatic
C5	C7	doub	1.41Å	1.43Å	Aromatic
C5	C9	sing	1.39Å	1.40Å	Aromatic
C7	C11	sing	1.39Å	1.40Å	Aromatic
C7	C3	sing	1.46Å	1.44Å	Aromatic
C11	N16	doub	1.32Å	1.38Å	Aromatic
C11	H11	sing	1.08Å	1.10Å
N16	C14	sing	1.32Å	1.36Å	Aromatic
C14	C9	doub	1.38Å	1.41Å	Aromatic
C14	H14	sing	1.08Å	1.10Å
C9	H9	sing	1.08Å	1.10Å
C3	C1	doub	1.34Å	1.41Å	Aromatic
C3	H3	sing	1.08Å	1.10Å
C1	C4	sing	1.51Å	1.54Å
C4	N8	sing	1.46Å	1.49Å
C4	H41	sing	1.09Å	1.12Å
C4	H42	sing	1.09Å	1.12Å
N8	C12	sing	1.33Å	1.39Å
N8	C13	sing	1.46Å	1.50Å
C12	O18	doub	1.21Å	1.22Å
C12	C17	sing	1.50Å	1.55Å
C17	N20	sing	1.47Å	1.48Å
C17	H171	sing	1.09Å	1.11Å
C17	H172	sing	1.09Å	1.11Å
N20	C19	sing	1.47Å	1.48Å
N20	S21	sing	1.66Å	1.78Å
C19	C13	sing	1.53Å	1.54Å
C19	H191	sing	1.09Å	1.11Å
C19	H192	sing	1.09Å	1.12Å
C13	H131	sing	1.09Å	1.11Å
C13	H132	sing	1.09Å	1.12Å
S21	O23	doub	1.42Å	1.44Å
S21	O24	doub	1.42Å	1.44Å
S21	C22	sing	1.76Å	1.72Å
C22	C25	doub	1.34Å	1.41Å	Aromatic
C22	S26	sing	1.78Å	1.70Å	Aromatic
C25	C27	sing	1.46Å	1.46Å	Aromatic
C25	H25	sing	1.08Å	1.10Å
C27	C28	doub	1.41Å	1.45Å	Aromatic
C27	C29	sing	1.41Å	1.40Å	Aromatic
C28	S26	sing	1.77Å	1.70Å	Aromatic
C28	C30	sing	1.38Å	1.39Å	Aromatic
C30	C32	doub	1.38Å	1.41Å	Aromatic
C30	H30	sing	1.08Å	1.10Å
C32	CL33	sing	1.74Å	1.72Å
C32	C31	sing	1.39Å	1.41Å	Aromatic
C31	C29	doub	1.36Å	1.42Å	Aromatic
C31	H31	sing	1.08Å	1.10Å
C29	H29	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C10	O15	H15	108.5°	106.8°
O15	C10	C6	108.5°	109.4°
O15	C10	H101	112.6°	109.5°
O15	C10	H102	112.6°	109.5°
C6	C10	H101	112.6°	109.5°
C6	C10	H102	112.6°	109.5°
C10	C6	N2	114.0°	109.5°
C10	C6	H61	110.5°	109.5°
C10	C6	H62	110.5°	109.5°
H101	C10	H102	97.9°	109.5°
N2	C6	H61	110.6°	109.5°
N2	C6	H62	110.6°	109.4°
C6	N2	C5	121.4°	125.1°
C6	N2	C1	129.2°	125.0°
H61	C6	H62	99.7°	109.5°
C5	N2	C1	109.4°	109.9°
N2	C5	C7	107.3°	107.2°
N2	C5	C9	133.3°	134.6°
N2	C1	C3	109.4°	109.9°
N2	C1	C4	122.1°	125.0°
C7	C5	C9	119.4°	118.2°
C5	C7	C11	118.7°	119.1°
C5	C7	C3	107.2°	106.0°
C5	C9	C14	118.6°	118.8°
C5	C9	H9	120.4°	120.6°
C11	C7	C3	134.1°	134.9°
C7	C11	N16	121.8°	120.1°
C7	C11	H11	119.9°	119.9°
C7	C3	C1	106.7°	106.9°
C7	C3	H3	127.5°	126.6°
N16	C11	H11	118.3°	119.9°
C11	N16	C14	119.5°	122.2°
N16	C14	C9	122.0°	121.5°
N16	C14	H14	117.2°	119.2°
C9	C14	H14	120.8°	119.2°
C14	C9	H9	121.0°	120.6°
C1	C3	H3	125.8°	126.5°
C3	C1	C4	128.5°	125.0°
C1	C4	N8	118.5°	109.4°
C1	C4	H41	109.0°	109.5°
C1	C4	H42	108.9°	109.5°
N8	C4	H41	109.0°	109.5°
N8	C4	H42	109.0°	109.5°
C4	N8	C12	119.2°	117.7°
C4	N8	C13	117.7°	117.7°
H41	C4	H42	101.1°	109.5°
C12	N8	C13	123.1°	124.5°
N8	C12	O18	123.6°	118.4°
N8	C12	C17	116.8°	123.1°
N8	C13	C19	114.3°	110.8°
N8	C13	H131	110.4°	109.2°
N8	C13	H132	110.4°	109.2°
O18	C12	C17	119.6°	118.5°
C12	C17	N20	116.1°	108.9°
C12	C17	H171	109.7°	109.7°
C12	C17	H172	109.8°	109.4°
N20	C17	H171	109.8°	109.6°
N20	C17	H172	109.8°	109.6°
C17	N20	C19	109.5°	117.3°
C17	N20	S21	113.5°	121.3°
H171	C17	H172	100.4°	109.7°
C19	N20	S21	114.0°	121.4°
N20	C19	C13	110.7°	108.2°
N20	C19	H191	111.8°	109.7°
N20	C19	H192	111.8°	109.7°
N20	S21	O23	105.1°	105.8°
N20	S21	O24	103.2°	105.8°
N20	S21	C22	109.9°	107.4°
C13	C19	H191	111.7°	109.7°
C13	C19	H192	111.7°	109.8°
C19	C13	H131	110.5°	109.2°
C19	C13	H132	110.5°	109.2°
H191	C19	H192	98.7°	109.8°
H131	C13	H132	99.8°	109.1°
O23	S21	O24	119.4°	125.3°
O23	S21	C22	109.7°	105.8°
O24	S21	C22	109.1°	105.7°
S21	C22	C25	120.5°	128.2°
S21	C22	S26	126.9°	128.2°
C25	C22	S26	112.6°	103.5°
C22	C25	C27	111.9°	119.3°
C22	C25	H25	122.5°	120.3°
C22	S26	C28	93.8°	98.9°
C27	C25	H25	125.6°	120.3°
C25	C27	C28	110.2°	114.6°
C25	C27	C29	129.7°	128.8°
C28	C27	C29	120.1°	116.6°
C27	C28	S26	111.5°	103.6°
C27	C28	C30	119.3°	122.1°
C27	C29	C31	120.7°	120.8°
C27	C29	H29	118.9°	119.6°
S26	C28	C30	129.2°	134.3°
C28	C30	C32	119.8°	119.5°
C28	C30	H30	119.3°	120.3°
C32	C30	H30	120.9°	120.2°
C30	C32	CL33	119.0°	120.3°
C30	C32	C31	121.6°	119.5°
CL33	C32	C31	119.4°	120.2°
C32	C31	C29	118.5°	121.5°
C32	C31	H31	120.7°	119.3°
C29	C31	H31	120.8°	119.3°
C31	C29	H29	120.4°	119.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O15	C10	C6	H101	125.3°	120.0°
O15	C10	C6	H102	125.3°	120.0°
O15	C10	H101	H102	118.5°	120.0°
O15	C10	C6	N2	69.5°	175.0°
O15	C10	C6	H61	165.2°	64.9°
O15	C10	C6	H62	55.8°	55.1°
H15	O15	C10	C6	180.0°	180.0°
H15	O15	C10	H101	54.7°	60.0°
H15	O15	C10	H102	54.7°	60.0°
C6	C10	H101	H102	118.5°	120.0°
C10	C6	N2	H61	125.2°	120.0°
C10	C6	N2	H62	125.3°	119.9°
C10	C6	H61	H62	116.3°	120.0°
C10	C6	N2	C5	88.0°	85.7°
C10	C6	N2	C1	92.0°	94.6°
H101	C10	C6	N2	55.7°	55.0°
H101	C10	C6	H61	69.5°	175.1°
H101	C10	C6	H62	179.0°	64.9°
H102	C10	C6	N2	165.2°	65.0°
H102	C10	C6	H61	39.9°	55.1°
H102	C10	C6	H62	69.5°	175.1°
N2	C6	H61	H62	116.4°	119.9°
C6	N2	C5	C1	180.0°	179.7°
C6	N2	C5	C7	179.9°	179.9°
C6	N2	C5	C9	0.3°	0.8°
C6	N2	C1	C3	179.8°	180.0°
C6	N2	C1	C4	0.1°	0.0°
H61	C6	N2	C5	37.3°	154.2°
H61	C6	N2	C1	142.7°	25.5°
H62	C6	N2	C5	146.8°	34.2°
H62	C6	N2	C1	33.2°	145.5°
N2	C5	C7	C9	179.8°	179.3°
N2	C5	C7	C11	180.0°	179.8°
N2	C5	C7	C3	0.1°	0.4°
N2	C5	C9	C14	179.8°	179.6°
N2	C5	C9	H9	0.2°	0.7°
C5	N2	C1	C3	0.2°	0.3°
C5	N2	C1	C4	180.0°	179.7°
C1	N2	C5	C7	0.1°	0.4°
C1	N2	C5	C9	179.7°	179.5°
N2	C1	C3	C7	0.2°	0.0°
N2	C1	C3	C4	179.8°	180.0°
N2	C1	C3	H3	179.8°	180.0°
N2	C1	C4	N8	142.4°	154.7°
N2	C1	C4	H41	17.1°	34.7°
N2	C1	C4	H42	92.3°	85.2°
C5	C7	C11	C3	180.0°	179.7°
C5	C7	C11	N16	0.2°	0.3°
C5	C7	C11	H11	179.8°	179.8°
C7	C5	C9	C14	0.0°	0.5°
C7	C5	C9	H9	180.0°	179.7°
C5	C7	C3	C1	0.2°	0.2°
C5	C7	C3	H3	179.8°	179.8°
C9	C5	C7	C11	0.1°	0.6°
C9	C5	C7	C3	179.9°	179.6°
C5	C9	C14	N16	0.1°	0.3°
C5	C9	C14	H9	180.0°	179.7°
C5	C9	C14	H14	179.8°	179.7°
C7	C11	N16	H11	180.0°	179.9°
C7	C11	N16	C14	0.0°	0.0°
C11	C7	C3	C1	179.9°	179.9°
C11	C7	C3	H3	0.1°	0.0°
C3	C7	C11	N16	179.9°	180.0°
C3	C7	C11	H11	0.1°	0.1°
C7	C3	C1	H3	180.0°	180.0°
C7	C3	C1	C4	180.0°	179.9°
C11	N16	C14	C9	0.1°	0.0°
C11	N16	C14	H14	179.8°	180.0°
H11	C11	N16	C14	180.0°	179.9°
N16	C14	C9	H14	179.9°	180.0°
N16	C14	C9	H9	179.9°	180.0°
H14	C14	C9	H9	0.2°	0.0°
C3	C1	C4	N8	37.8°	25.3°
C3	C1	C4	H41	163.1°	145.3°
C3	C1	C4	H42	87.5°	94.7°
H3	C3	C1	C4	0.1°	0.0°
C1	C4	N8	H41	125.3°	120.0°
C1	C4	N8	H42	125.3°	120.0°
C1	C4	H41	H42	114.6°	120.0°
C1	C4	N8	C12	127.8°	95.6°
C1	C4	N8	C13	52.6°	84.8°
N8	C4	H41	H42	114.7°	120.1°
C4	N8	C12	C13	179.6°	179.5°
C4	N8	C12	O18	0.2°	4.7°
C4	N8	C12	C17	179.9°	175.9°
C4	N8	C13	C19	168.1°	158.0°
C4	N8	C13	H131	42.8°	81.6°
C4	N8	C13	H132	66.6°	37.6°
H41	C4	N8	C12	106.9°	144.4°
H41	C4	N8	C13	72.7°	35.2°
H42	C4	N8	C12	2.5°	24.3°
H42	C4	N8	C13	177.8°	155.2°
N8	C12	O18	C17	179.7°	179.5°
N8	C12	C17	N20	20.2°	12.2°
N8	C12	C17	H171	145.4°	132.1°
N8	C12	C17	H172	105.1°	107.6°
C12	N8	C13	C19	12.3°	21.5°
C12	N8	C13	H131	137.6°	98.9°
C12	N8	C13	H132	113.0°	141.9°
C13	N8	C12	O18	179.8°	175.8°
C13	N8	C12	C17	0.5°	3.6°
N8	C13	C19	N20	43.0°	46.7°
N8	C13	C19	H131	125.3°	120.3°
N8	C13	C19	H132	125.2°	120.4°
N8	C13	C19	H191	168.3°	73.0°
N8	C13	C19	H192	82.2°	166.3°
N8	C13	H131	H132	116.2°	119.3°
O18	C12	C17	N20	160.1°	167.3°
O18	C12	C17	H171	34.9°	47.3°
O18	C12	C17	H172	74.6°	73.0°
C12	C17	N20	H171	125.2°	120.0°
C12	C17	N20	H172	125.3°	119.6°
C12	C17	H171	H172	115.6°	120.2°
C12	C17	N20	C19	51.1°	42.5°
C12	C17	N20	S21	179.7°	137.5°
N20	C17	H171	H172	115.6°	120.3°
C17	N20	C19	S21	128.4°	179.9°
C17	N20	C19	C13	61.9°	61.5°
C17	N20	C19	H191	172.9°	58.2°
C17	N20	C19	H192	63.4°	178.8°
C17	N20	S21	O23	45.9°	22.7°
C17	N20	S21	O24	171.7°	157.5°
C17	N20	S21	C22	72.0°	90.0°
H171	C17	N20	C19	176.3°	162.6°
H171	C17	N20	S21	55.1°	17.5°
H172	C17	N20	C19	74.1°	77.1°
H172	C17	N20	S21	54.5°	102.8°
N20	C19	C13	H191	125.2°	119.7°
N20	C19	C13	H192	125.3°	119.7°
N20	C19	H191	H192	117.7°	120.6°
N20	C19	C13	H131	168.3°	73.6°
N20	C19	C13	H132	82.2°	167.1°
C19	N20	S21	O23	172.2°	157.4°
C19	N20	S21	O24	62.0°	22.6°
C19	N20	S21	C22	54.2°	90.0°
S21	N20	C19	C13	169.8°	118.6°
S21	N20	C19	H191	44.6°	121.8°
S21	N20	C19	H192	65.0°	1.1°
N20	S21	O23	O24	115.0°	123.1°
N20	S21	O23	C22	118.1°	113.8°
N20	S21	O24	C22	116.8°	113.8°
N20	S21	C22	C25	86.4°	89.7°
N20	S21	C22	S26	92.8°	90.0°
C13	C19	H191	H192	117.6°	120.7°
C19	C13	H131	H132	116.3°	119.4°
H191	C19	C13	H131	66.5°	166.7°
H191	C19	C13	H132	43.1°	47.4°
H192	C19	C13	H131	43.0°	46.0°
H192	C19	C13	H132	152.6°	73.3°
O23	S21	O24	C22	127.2°	123.1°
O23	S21	C22	C25	28.7°	23.0°
O23	S21	C22	S26	152.2°	157.3°
O24	S21	C22	C25	161.2°	157.7°
O24	S21	C22	S26	19.7°	22.6°
S21	C22	C25	S26	179.2°	179.7°
S21	C22	C25	C27	178.8°	179.9°
S21	C22	C25	H25	1.1°	0.1°
S21	C22	S26	C28	178.7°	179.9°
C22	C25	C27	H25	180.0°	179.8°
C22	C25	C27	C28	0.0°	0.5°
C22	C25	C27	C29	179.3°	179.8°
C25	C22	S26	C28	0.5°	0.2°
S26	C22	C25	C27	0.4°	0.4°
S26	C22	C25	H25	179.6°	179.8°
C22	S26	C28	C27	0.5°	0.0°
C22	S26	C28	C30	179.2°	180.0°
C25	C27	C28	C29	179.4°	179.7°
C25	C27	C28	S26	0.3°	0.3°
C25	C27	C28	C30	179.3°	179.8°
C25	C27	C29	C31	179.2°	179.7°
C25	C27	C29	H29	0.8°	0.4°
H25	C25	C27	C28	180.0°	179.8°
H25	C25	C27	C29	0.7°	0.1°
C27	C28	S26	C30	179.6°	180.0°
C27	C28	C30	C32	0.3°	0.0°
C27	C28	C30	H30	179.7°	180.0°
C28	C27	C29	C31	0.0°	0.0°
C28	C27	C29	H29	180.0°	180.0°
C29	C27	C28	S26	179.7°	180.0°
C29	C27	C28	C30	0.0°	0.0°
C27	C29	C31	C32	0.3°	0.1°
C27	C29	C31	H29	179.9°	180.0°
C27	C29	C31	H31	179.8°	180.0°
S26	C28	C30	C32	179.3°	180.0°
S26	C28	C30	H30	0.7°	0.0°
C28	C30	C32	H30	180.0°	180.0°
C28	C30	C32	CL33	179.1°	179.9°
C28	C30	C32	C31	0.6°	0.0°
C30	C32	CL33	C31	179.7°	179.9°
C30	C32	C31	C29	0.6°	0.1°
C30	C32	C31	H31	179.4°	180.0°
H30	C30	C32	CL33	0.9°	0.1°
H30	C30	C32	C31	179.4°	180.0°
CL33	C32	C31	C29	179.1°	180.0°
CL33	C32	C31	H31	0.9°	0.1°
C32	C31	C29	H31	180.0°	180.0°
C32	C31	C29	H29	179.7°	179.9°
H31	C31	C29	H29	0.3°	0.1°

Definition date:	2003-01-31
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1NFX