CPW

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	N1	sing	1.46Å	1.46Å
C1	C9	sing	1.53Å	1.54Å
C1	H11	sing	1.09Å	1.11Å
C1	H12	sing	1.09Å	1.11Å
N1	C2	sing	1.35Å	1.49Å	Aromatic
N1	C3	sing	1.37Å	1.40Å	Aromatic
C2	N2	sing	1.35Å	1.34Å	Aromatic
C2	O1	doub	1.22Å	1.25Å
N2	C5	sing	1.35Å	1.37Å	Aromatic
N2	HN2	sing	0.97Å	1.02Å
C3	C4	doub	1.35Å	1.37Å	Aromatic
C3	C6	sing	1.51Å	1.52Å
C4	C5	sing	1.42Å	1.48Å	Aromatic
C4	C8	sing	1.51Å	1.50Å
C5	O2	doub	1.22Å	1.24Å
C6	C7	sing	1.54Å	1.56Å
C6	H61	sing	1.09Å	1.11Å
C6	H62	sing	1.09Å	1.12Å
C7	C8	sing	1.54Å	1.57Å
C7	H71	sing	1.09Å	1.11Å
C7	H72	sing	1.09Å	1.12Å
C8	H81	sing	1.09Å	1.11Å
C8	H82	sing	1.09Å	1.11Å
C9	C10	sing	1.51Å	1.55Å
C9	N3	sing	1.47Å	1.51Å
C9	H9	sing	1.09Å	1.11Å
C10	O3	sing	1.34Å	1.26Å
C10	O4	doub	1.21Å	1.27Å
O3	HO3	sing	0.97Å	0.95Å
N3	HN31	sing	1.01Å	1.02Å
N3	HN32	sing	1.01Å	1.02Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	C1	C9	112.0°	109.5°
N1	C1	H11	111.3°	109.4°
N1	C1	H12	111.3°	109.5°
C1	N1	C2	119.0°	119.5°
C1	N1	C3	122.2°	119.7°
C9	C1	H11	111.3°	109.4°
C9	C1	H12	111.3°	109.5°
C1	C9	C10	106.6°	109.5°
C1	C9	N3	108.4°	109.4°
C1	C9	H9	114.0°	109.5°
H11	C1	H12	99.1°	109.4°
C2	N1	C3	118.8°	120.8°
N1	C2	N2	117.8°	120.9°
N1	C2	O1	117.4°	119.6°
N1	C3	C4	121.3°	119.5°
N1	C3	C6	126.7°	130.2°
N2	C2	O1	124.8°	119.6°
C2	N2	C5	124.7°	120.2°
C2	N2	HN2	116.2°	119.9°
C5	N2	HN2	119.1°	119.9°
N2	C5	C4	118.0°	119.5°
N2	C5	O2	121.9°	120.3°
C4	C3	C6	112.0°	110.2°
C3	C4	C5	119.1°	119.1°
C3	C4	C8	112.2°	110.4°
C3	C6	C7	103.5°	105.0°
C3	C6	H61	114.5°	110.4°
C3	C6	H62	114.5°	110.3°
C5	C4	C8	128.7°	130.5°
C4	C5	O2	120.1°	120.2°
C4	C8	C7	103.6°	105.1°
C4	C8	H81	114.4°	110.0°
C4	C8	H82	114.4°	110.6°
C7	C6	H61	114.5°	110.3°
C7	C6	H62	114.5°	110.3°
C6	C7	C8	106.8°	102.0°
C6	C7	H71	113.2°	111.0°
C6	C7	H72	113.2°	111.0°
H61	C6	H62	96.0°	110.3°
C8	C7	H71	113.2°	111.2°
C8	C7	H72	113.2°	110.7°
C7	C8	H81	114.4°	110.3°
C7	C8	H82	114.4°	110.4°
H71	C7	H72	97.3°	110.8°
H81	C8	H82	96.0°	110.3°
C10	C9	N3	114.8°	109.5°
C10	C9	H9	107.5°	109.5°
C9	C10	O3	117.8°	120.0°
C9	C10	O4	116.3°	120.0°
N3	C9	H9	105.7°	109.4°
C9	N3	HN31	112.6°	106.7°
C9	N3	HN32	108.4°	106.7°
O3	C10	O4	125.9°	120.0°
C10	O3	HO3	117.8°	120.0°
HN31	N3	HN32	112.6°	106.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C1	C9	H11	125.3°	120.0°
N1	C1	C9	H12	125.3°	120.1°
N1	C1	H11	H12	117.1°	120.0°
C1	N1	C2	C3	176.3°	179.8°
C1	N1	C2	N2	171.0°	179.9°
C1	N1	C2	O1	7.6°	0.0°
C1	N1	C3	C4	175.1°	179.8°
C1	N1	C3	C6	3.1°	0.4°
N1	C1	C9	C10	164.9°	180.0°
N1	C1	C9	N3	71.0°	60.0°
N1	C1	C9	H9	46.4°	59.9°
C9	C1	H11	H12	117.2°	119.9°
C9	C1	N1	C2	69.3°	90.0°
C9	C1	N1	C3	106.9°	90.2°
C1	C9	C10	N3	120.1°	120.0°
C1	C9	C10	H9	122.7°	120.0°
C1	C9	N3	H9	122.6°	119.9°
C1	C9	C10	O3	59.5°	90.1°
C1	C9	C10	O4	121.6°	90.0°
C1	C9	N3	HN31	54.7°	60.1°
C1	C9	N3	HN32	180.0°	53.8°
H11	C1	N1	C2	165.4°	150.0°
H11	C1	N1	C3	18.4°	29.7°
H11	C1	C9	C10	69.8°	60.0°
H11	C1	C9	N3	54.3°	180.0°
H11	C1	C9	H9	171.7°	60.1°
H12	C1	N1	C2	56.0°	30.0°
H12	C1	N1	C3	127.9°	149.7°
H12	C1	C9	C10	39.6°	59.9°
H12	C1	C9	N3	163.7°	60.1°
H12	C1	C9	H9	78.8°	180.0°
N1	C2	N2	O1	178.5°	179.9°
N1	C2	N2	C5	4.5°	0.1°
N1	C2	N2	HN2	175.6°	180.0°
C2	N1	C3	C4	1.0°	0.4°
C2	N1	C3	C6	179.2°	179.8°
C3	N1	C2	N2	5.3°	0.1°
C3	N1	C2	O1	176.1°	179.8°
N1	C3	C4	C6	178.5°	179.5°
N1	C3	C4	C5	4.1°	0.4°
N1	C3	C4	C8	176.4°	179.8°
N1	C3	C6	C7	174.0°	163.6°
N1	C3	C6	H61	60.7°	77.5°
N1	C3	C6	H62	48.8°	44.7°
C2	N2	C5	HN2	180.0°	180.0°
C2	N2	C5	C4	0.6°	0.0°
C2	N2	C5	O2	178.5°	180.0°
O1	C2	N2	C5	177.1°	180.0°
O1	C2	N2	HN2	2.9°	0.1°
N2	C5	C4	C3	5.1°	0.2°
N2	C5	C4	O2	179.2°	180.0°
N2	C5	C4	C8	175.6°	180.0°
HN2	N2	C5	C4	179.3°	180.0°
HN2	N2	C5	O2	1.5°	0.0°
C3	C4	C5	C8	179.4°	179.7°
C3	C4	C5	O2	174.1°	179.8°
C4	C3	C6	C7	4.4°	16.9°
C4	C3	C6	H61	120.9°	102.0°
C4	C3	C6	H62	129.6°	135.8°
C3	C4	C8	C7	12.1°	16.6°
C3	C4	C8	H81	137.4°	102.2°
C3	C4	C8	H82	113.1°	135.7°
C6	C3	C4	C5	174.4°	180.0°
C6	C3	C4	C8	5.1°	0.2°
C3	C6	C7	H61	125.3°	118.9°
C3	C6	C7	H62	125.2°	118.9°
C3	C6	H61	H62	120.4°	122.2°
C3	C6	C7	C8	11.5°	25.5°
C3	C6	C7	H71	136.8°	143.9°
C3	C6	C7	H72	113.8°	92.4°
C5	C4	C8	C7	167.2°	163.2°
C5	C4	C8	H81	42.0°	78.1°
C5	C4	C8	H82	67.5°	44.1°
C8	C4	C5	O2	5.3°	0.0°
C4	C8	C7	C6	14.2°	25.3°
C4	C8	C7	H81	125.3°	118.5°
C4	C8	C7	H82	125.3°	119.3°
C4	C8	C7	H71	139.5°	143.7°
C4	C8	C7	H72	111.0°	92.8°
C4	C8	H81	H82	120.4°	122.3°
C7	C6	H61	H62	120.4°	122.2°
C6	C7	C8	H71	125.2°	118.3°
C6	C7	C8	H72	125.2°	118.1°
C6	C7	H71	H72	119.1°	123.7°
C6	C7	C8	H81	139.5°	93.2°
C6	C7	C8	H82	111.1°	144.6°
H61	C6	C7	C8	113.8°	93.5°
H61	C6	C7	H71	11.5°	25.0°
H61	C6	C7	H72	120.9°	148.6°
H62	C6	C7	C8	136.7°	144.3°
H62	C6	C7	H71	98.0°	97.2°
H62	C6	C7	H72	11.5°	26.4°
C8	C7	H71	H72	119.2°	123.5°
C7	C8	H81	H82	120.3°	122.2°
H71	C7	C8	H81	95.3°	25.1°
H71	C7	C8	H82	14.2°	97.0°
H72	C7	C8	H81	14.2°	148.7°
H72	C7	C8	H82	123.7°	26.5°
C10	C9	N3	H9	118.3°	120.0°
C9	C10	O3	O4	178.8°	179.9°
C9	C10	O3	HO3	180.0°	180.0°
C10	C9	N3	HN31	173.8°	60.0°
C10	C9	N3	HN32	60.9°	173.8°
N3	C9	C10	O3	179.5°	150.0°
N3	C9	C10	O4	1.5°	30.0°
C9	N3	HN31	HN32	123.0°	113.8°
H9	C9	C10	O3	63.2°	30.0°
H9	C9	C10	O4	115.8°	149.9°
H9	C9	N3	HN31	67.9°	180.0°
H9	C9	N3	HN32	57.4°	66.2°
O4	C10	O3	HO3	1.2°	0.1°

Definition date:	2004-04-23
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1SYH