HM4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S	C1	sing	1.71Å	1.66Å	Aromatic
S	C3	sing	1.70Å	1.70Å	Aromatic
N1	C2	sing	1.38Å	1.35Å	Aromatic
N1	C3	doub	1.29Å	1.29Å	Aromatic
N2	C3	sing	1.42Å	1.35Å
N2	C4	sing	1.40Å	1.34Å
N2	HN2	sing	1.02Å	1.00Å
N3	C6	doub	1.35Å	1.34Å	Aromatic
N3	C5	sing	1.35Å	1.37Å	Aromatic
N4	C9	sing	1.41Å	1.38Å
N4	C10	sing	1.38Å	1.37Å
N4	HN4	sing	1.02Å	1.00Å
C1	C2	doub	1.38Å	1.41Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C4	C5	sing	1.46Å	1.48Å
C4	O1	doub	1.24Å	1.24Å
C5	C9	doub	1.38Å	1.41Å	Aromatic
C6	C7	sing	1.39Å	1.40Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
C7	C8	doub	1.39Å	1.41Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
C8	C9	sing	1.38Å	1.48Å	Aromatic
C8	H8	sing	1.09Å	1.08Å
C10	O3	sing	1.37Å	1.35Å
C10	O2	doub	1.23Å	1.18Å
C11	O3	sing	1.43Å	1.44Å
C11	C12	sing	1.53Å	1.50Å
C11	C13	sing	1.53Å	1.61Å
C11	C14	sing	1.53Å	1.53Å
C12	H121	sing	1.10Å	1.10Å
C12	H122	sing	1.10Å	1.10Å
C12	H123	sing	1.10Å	1.10Å
C13	H131	sing	1.10Å	1.10Å
C13	H132	sing	1.10Å	1.10Å
C13	H133	sing	1.09Å	1.10Å
C14	H141	sing	1.10Å	1.10Å
C14	H142	sing	1.10Å	1.10Å
C14	H143	sing	1.10Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	S	C3	94.6°	87.7°
S	C1	C2	106.9°	109.7°
S	C1	H1	126.6°	121.8°
S	C3	N1	110.0°	119.6°
S	C3	N2	126.6°	114.4°
C2	N1	C3	115.0°	107.2°
N1	C2	C1	113.6°	115.9°
N1	C2	H2	123.2°	119.2°
N1	C3	N2	123.4°	126.0°
C3	N2	C4	122.6°	128.4°
C3	N2	HN2	118.7°	115.9°
C4	N2	HN2	118.7°	115.8°
N2	C4	C5	114.8°	115.0°
N2	C4	O1	121.4°	123.3°
C6	N3	C5	124.1°	116.3°
N3	C6	C7	118.8°	124.1°
N3	C6	H6	120.6°	115.1°
N3	C5	C4	117.6°	114.6°
N3	C5	C9	121.2°	123.4°
C9	N4	C10	130.4°	128.0°
C9	N4	HN4	114.8°	116.0°
N4	C9	C5	117.6°	121.4°
N4	C9	C8	126.5°	119.4°
C10	N4	HN4	114.8°	116.0°
N4	C10	O3	116.2°	108.9°
N4	C10	O2	122.3°	127.7°
C2	C1	H1	126.6°	128.6°
C1	C2	H2	123.2°	125.0°
C5	C4	O1	123.7°	121.6°
C4	C5	C9	121.2°	122.0°
C5	C9	C8	115.8°	119.2°
C7	C6	H6	120.6°	120.8°
C6	C7	C8	121.2°	117.9°
C6	C7	H7	119.4°	121.1°
C8	C7	H7	119.4°	121.1°
C7	C8	C9	118.8°	119.1°
C7	C8	H8	120.6°	119.5°
C9	C8	H8	120.5°	121.4°
O3	C10	O2	121.4°	123.4°
C10	O3	C11	125.7°	116.2°
O3	C11	C12	101.7°	108.6°
O3	C11	C13	107.8°	107.5°
O3	C11	C14	113.7°	108.6°
C12	C11	C13	109.4°	110.6°
C12	C11	C14	103.9°	110.9°
C11	C12	H121	109.5°	110.8°
C11	C12	H122	109.5°	111.6°
C11	C12	H123	109.5°	110.9°
C13	C11	C14	118.8°	110.6°
C11	C13	H131	109.5°	110.8°
C11	C13	H132	109.4°	110.9°
C11	C13	H133	109.4°	111.6°
C11	C14	H141	109.5°	110.9°
C11	C14	H142	109.5°	111.6°
C11	C14	H143	109.5°	110.8°
H121	C12	H122	109.5°	108.5°
H121	C12	H123	109.5°	106.4°
H122	C12	H123	109.5°	108.4°
H131	C13	H132	109.5°	106.4°
H131	C13	H133	109.5°	108.5°
H132	C13	H133	109.5°	108.5°
H141	C14	H142	109.5°	108.4°
H141	C14	H143	109.5°	106.4°
H142	C14	H143	109.5°	108.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S	C1	C2	N1	0.2°	0.1°
C1	S	C3	N1	0.3°	0.1°
C1	S	C3	N2	179.9°	180.0°
S	C1	C2	H1	180.0°	180.0°
S	C1	C2	H2	179.7°	180.0°
S	C3	N1	C2	0.3°	0.1°
S	C3	N1	N2	179.8°	179.9°
S	C3	N2	C4	20.4°	180.0°
S	C3	N2	HN2	159.6°	0.1°
C3	S	C1	C2	0.3°	0.1°
C3	S	C1	H1	179.7°	179.9°
C2	N1	C3	N2	180.0°	180.0°
N1	C2	C1	H2	180.0°	180.0°
N1	C2	C1	H1	179.7°	179.9°
N1	C3	N2	C4	159.4°	0.0°
N1	C3	N2	HN2	20.6°	180.0°
C3	N1	C2	C1	0.0°	0.0°
C3	N1	C2	H2	180.0°	180.0°
C3	N2	C4	HN2	180.0°	180.0°
C3	N2	C4	C5	168.4°	178.2°
C3	N2	C4	O1	8.6°	0.0°
N2	C4	C5	N3	5.6°	30.0°
N2	C4	C5	O1	176.9°	178.2°
N2	C4	C5	C9	175.1°	150.0°
HN2	N2	C4	C5	11.6°	1.9°
HN2	N2	C4	O1	171.4°	180.0°
C6	N3	C5	C4	179.2°	180.0°
C6	N3	C5	C9	0.1°	0.0°
N3	C6	C7	H6	180.0°	180.0°
N3	C6	C7	C8	0.1°	0.0°
N3	C6	C7	H7	179.9°	179.9°
N3	C5	C9	N4	179.2°	180.0°
N3	C5	C4	C9	179.3°	180.0°
N3	C5	C4	O1	177.6°	148.2°
C5	N3	C6	C7	0.3°	0.0°
C5	N3	C6	H6	179.7°	180.0°
N3	C5	C9	C8	0.2°	0.0°
C9	N4	C10	HN4	180.0°	180.0°
N4	C9	C5	C4	1.5°	0.0°
N4	C9	C5	C8	179.1°	180.0°
N4	C9	C8	C7	179.3°	180.0°
N4	C9	C8	H8	0.7°	0.0°
C9	N4	C10	O3	179.3°	180.0°
C9	N4	C10	O2	0.1°	0.1°
C10	N4	C9	C5	178.4°	180.0°
C10	N4	C9	C8	0.5°	0.0°
N4	C10	O3	O2	179.4°	179.9°
N4	C10	O3	C11	179.5°	179.9°
HN4	N4	C9	C5	1.6°	0.0°
HN4	N4	C9	C8	179.4°	180.0°
HN4	N4	C10	O3	0.7°	0.0°
HN4	N4	C10	O2	179.9°	180.0°
H1	C1	C2	H2	0.3°	0.0°
C4	C5	C9	C8	179.4°	180.0°
O1	C4	C5	C9	1.7°	31.8°
C5	C9	C8	C7	0.3°	0.0°
C5	C9	C8	H8	179.7°	180.0°
C6	C7	C8	H7	180.0°	179.9°
C6	C7	C8	C9	0.1°	0.0°
C6	C7	C8	H8	179.8°	180.0°
H6	C6	C7	C8	179.9°	180.0°
H6	C6	C7	H7	0.1°	0.0°
C7	C8	C9	H8	180.0°	180.0°
H7	C7	C8	C9	179.8°	180.0°
H7	C7	C8	H8	0.2°	0.0°
C10	O3	C11	C12	179.3°	60.0°
C10	O3	C11	C13	65.6°	179.7°
C10	O3	C11	C14	68.3°	60.7°
O2	C10	O3	C11	0.1°	0.0°
O3	C11	C12	C13	113.8°	117.7°
O3	C11	C12	C14	118.3°	119.2°
O3	C11	C13	C14	131.2°	118.4°
O3	C11	C12	H121	5.3°	57.9°
O3	C11	C12	H122	114.8°	179.0°
O3	C11	C12	H123	125.3°	60.0°
O3	C11	C13	H131	169.9°	58.9°
O3	C11	C13	H132	50.0°	59.0°
O3	C11	C13	H133	70.0°	179.9°
O3	C11	C14	H141	169.0°	60.2°
O3	C11	C14	H142	49.0°	178.8°
O3	C11	C14	H143	71.0°	57.7°
C12	C11	C13	C14	119.0°	123.3°
C11	C12	H121	H122	120.0°	122.9°
C11	C12	H121	H123	120.0°	120.6°
C11	C12	H122	H123	120.0°	122.4°
C12	C11	C13	H131	80.2°	177.3°
C12	C11	C13	H132	159.8°	59.4°
C12	C11	C13	H133	39.8°	61.7°
C12	C11	C14	H141	59.3°	59.0°
C12	C11	C14	H142	60.7°	62.0°
C12	C11	C14	H143	179.3°	177.0°
C13	C11	C12	H121	108.6°	59.8°
C13	C11	C12	H122	131.4°	61.3°
C13	C11	C12	H123	11.4°	177.7°
C11	C13	H131	H132	120.0°	120.6°
C11	C13	H131	H133	120.0°	122.8°
C11	C13	H132	H133	120.0°	122.9°
C13	C11	C14	H141	62.5°	177.9°
C13	C11	C14	H142	177.5°	61.1°
C13	C11	C14	H143	57.5°	60.0°
C14	C11	C12	H121	123.6°	177.1°
C14	C11	C12	H122	3.5°	61.8°
C14	C11	C12	H123	116.4°	59.2°
C14	C11	C13	H131	38.8°	59.4°
C14	C11	C13	H132	81.2°	177.4°
C14	C11	C13	H133	158.8°	61.6°
C11	C14	H141	H142	120.0°	122.8°
C11	C14	H141	H143	120.0°	120.6°
C11	C14	H142	H143	120.0°	122.4°
H121	C12	H122	H123	120.0°	115.2°
H131	C13	H132	H133	120.0°	116.5°
H141	C14	H142	H143	120.0°	115.2°

Definition date:	2006-11-09
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	2NQ6