HM5

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S	C3	sing	1.70Å	1.69Å	Aromatic
S	C1	sing	1.72Å	1.72Å	Aromatic
N1	C3	doub	1.29Å	1.30Å	Aromatic
N1	C2	sing	1.38Å	1.37Å	Aromatic
N2	C4	sing	1.40Å	1.37Å
N2	C3	sing	1.42Å	1.36Å
N2	HN2	sing	1.02Å	1.00Å
N3	C6	doub	1.35Å	1.42Å	Aromatic
N3	C5	sing	1.35Å	1.38Å	Aromatic
N4	C9	sing	1.42Å	1.39Å
N4	C10	sing	1.39Å	1.40Å
N4	HN4	sing	1.02Å	1.00Å
C1	C2	doub	1.38Å	1.36Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C4	C5	sing	1.46Å	1.50Å
C4	O1	doub	1.24Å	1.21Å
C5	C9	doub	1.37Å	1.44Å	Aromatic
C6	C7	sing	1.39Å	1.32Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
C7	C8	doub	1.39Å	1.43Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
C8	C9	sing	1.38Å	1.43Å	Aromatic
C8	H8	sing	1.09Å	1.08Å
C10	O2	doub	1.23Å	1.21Å
C10	C11	sing	1.55Å	1.56Å
C11	C13	sing	1.54Å	1.55Å
C11	C12	sing	1.54Å	1.54Å
C11	C14	sing	1.54Å	1.54Å
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	1.09Å	1.10Å
C13	H133	sing	1.10Å	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)
C3	S	C1	90.6°	87.7°
S	C3	N1	114.7°	119.6°
S	C3	N2	119.3°	114.4°
S	C1	C2	108.3°	109.6°
S	C1	H1	125.8°	121.7°
C3	N1	C2	110.6°	107.2°
N1	C3	N2	126.0°	126.1°
N1	C2	C1	115.9°	115.9°
N1	C2	H2	122.1°	119.2°
C4	N2	C3	128.9°	128.3°
C4	N2	HN2	115.5°	115.9°
N2	C4	C5	114.1°	115.0°
N2	C4	O1	122.2°	123.4°
C3	N2	HN2	115.5°	115.8°
C6	N3	C5	116.9°	116.4°
N3	C6	C7	125.2°	124.0°
N3	C6	H6	117.4°	115.2°
N3	C5	C4	117.4°	114.5°
N3	C5	C9	122.6°	123.4°
C9	N4	C10	135.4°	127.8°
C9	N4	HN4	112.3°	114.6°
N4	C9	C5	118.4°	121.4°
N4	C9	C8	125.7°	119.3°
C10	N4	HN4	112.3°	117.6°
N4	C10	O2	121.7°	125.9°
N4	C10	C11	117.4°	113.2°
C2	C1	H1	125.9°	128.6°
C1	C2	H2	122.0°	124.9°
C5	C4	O1	123.7°	121.6°
C4	C5	C9	120.0°	122.1°
C5	C9	C8	115.9°	119.4°
C7	C6	H6	117.4°	120.7°
C6	C7	C8	118.0°	117.9°
C6	C7	H7	121.0°	121.1°
C8	C7	H7	121.0°	121.0°
C7	C8	C9	121.3°	119.0°
C7	C8	H8	119.3°	119.5°
C9	C8	H8	119.3°	121.5°
O2	C10	C11	121.0°	120.9°
C10	C11	C13	110.0°	110.2°
C10	C11	C12	112.5°	109.4°
C10	C11	C14	108.6°	110.2°
C13	C11	C12	108.8°	108.4°
C13	C11	C14	108.6°	110.2°
C11	C13	H131	109.5°	110.9°
C11	C13	H132	109.5°	112.1°
C11	C13	H133	109.4°	111.2°
C12	C11	C14	108.3°	108.4°
C11	C12	H121	109.5°	111.3°
C11	C12	H122	109.5°	111.4°
C11	C12	H123	109.4°	111.3°
C11	C14	H141	109.5°	110.9°
C11	C14	H142	109.5°	111.2°
C11	C14	H143	109.4°	112.1°
H121	C12	H122	109.4°	107.7°
H121	C12	H123	109.5°	107.5°
H122	C12	H123	109.5°	107.6°
H131	C13	H132	109.5°	107.3°
H131	C13	H133	109.4°	107.9°
H132	C13	H133	109.5°	107.2°
H141	C14	H142	109.5°	108.0°
H141	C14	H143	109.5°	107.3°
H142	C14	H143	109.5°	107.2°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S	C3	N1	N2	178.7°	179.9°
S	C3	N1	C2	1.1°	0.1°
S	C3	N2	C4	6.7°	179.9°
S	C3	N2	HN2	173.3°	0.0°
C3	S	C1	C2	0.5°	0.1°
C3	S	C1	H1	179.5°	179.9°
C1	S	C3	N1	1.0°	0.1°
S	C1	C2	N1	0.0°	0.0°
C1	S	C3	N2	179.8°	180.0°
S	C1	C2	H1	180.0°	180.0°
S	C1	C2	H2	180.0°	180.0°
N1	C3	N2	C4	174.7°	0.0°
N1	C3	N2	HN2	5.3°	179.9°
C3	N1	C2	C1	0.8°	0.0°
C3	N1	C2	H2	179.3°	180.0°
C2	N1	C3	N2	179.8°	180.0°
N1	C2	C1	H2	180.0°	180.0°
N1	C2	C1	H1	180.0°	179.9°
C4	N2	C3	HN2	180.0°	180.0°
N2	C4	C5	N3	2.8°	30.0°
N2	C4	C5	O1	178.1°	178.3°
N2	C4	C5	C9	176.5°	150.0°
C3	N2	C4	C5	179.1°	178.2°
C3	N2	C4	O1	1.0°	0.1°
HN2	N2	C4	C5	0.9°	1.8°
HN2	N2	C4	O1	179.0°	180.0°
C6	N3	C5	C4	180.0°	180.0°
C6	N3	C5	C9	0.7°	0.1°
N3	C6	C7	H6	180.0°	180.0°
N3	C6	C7	C8	1.1°	0.0°
N3	C6	C7	H7	178.9°	180.0°
N3	C5	C9	N4	179.0°	179.9°
N3	C5	C4	C9	179.3°	180.0°
N3	C5	C4	O1	179.1°	148.3°
C5	N3	C6	C7	1.3°	0.1°
C5	N3	C6	H6	178.6°	180.0°
N3	C5	C9	C8	0.1°	0.0°
C9	N4	C10	HN4	180.0°	179.9°
N4	C9	C5	C4	0.3°	0.0°
N4	C9	C5	C8	178.9°	180.0°
N4	C9	C8	C7	179.2°	180.0°
N4	C9	C8	H8	0.8°	0.1°
C9	N4	C10	O2	13.3°	0.0°
C9	N4	C10	C11	167.6°	180.0°
C10	N4	C9	C5	178.5°	179.9°
C10	N4	C9	C8	0.3°	0.1°
N4	C10	O2	C11	179.1°	180.0°
N4	C10	C11	C13	122.1°	59.1°
N4	C10	C11	C12	0.7°	59.9°
N4	C10	C11	C14	119.1°	179.0°
HN4	N4	C9	C5	1.5°	0.0°
HN4	N4	C9	C8	179.7°	180.0°
HN4	N4	C10	O2	166.7°	179.9°
HN4	N4	C10	C11	12.4°	0.1°
H1	C1	C2	H2	0.0°	0.1°
C4	C5	C9	C8	179.2°	180.0°
O1	C4	C5	C9	1.6°	31.8°
C5	C9	C8	C7	0.4°	0.0°
C5	C9	C8	H8	179.6°	180.0°
C6	C7	C8	H7	180.0°	180.0°
C6	C7	C8	C9	0.2°	0.0°
C6	C7	C8	H8	179.8°	180.0°
H6	C6	C7	C8	178.9°	180.0°
H6	C6	C7	H7	1.1°	0.0°
C7	C8	C9	H8	180.0°	179.9°
H7	C7	C8	C9	179.8°	180.0°
H7	C7	C8	H8	0.2°	0.0°
O2	C10	C11	C13	58.8°	120.9°
O2	C10	C11	C12	179.8°	120.1°
O2	C10	C11	C14	60.0°	1.0°
C10	C11	C13	C12	123.6°	119.7°
C10	C11	C13	C14	118.7°	121.9°
C10	C11	C12	C14	119.9°	120.2°
C10	C11	C12	H121	110.0°	60.0°
C10	C11	C12	H122	130.0°	179.8°
C10	C11	C12	H123	10.0°	59.8°
C10	C11	C13	H131	177.4°	54.0°
C10	C11	C13	H132	62.5°	65.9°
C10	C11	C13	H133	57.4°	174.0°
C10	C11	C14	H141	85.7°	54.0°
C10	C11	C14	H142	154.3°	174.1°
C10	C11	C14	H143	34.3°	65.9°
C13	C11	C12	C14	117.9°	119.6°
C13	C11	C12	H121	127.9°	60.1°
C13	C11	C12	H122	7.9°	60.0°
C13	C11	C12	H123	112.1°	179.9°
C11	C13	H131	H132	120.0°	122.7°
C11	C13	H131	H133	120.0°	122.0°
C11	C13	H132	H133	120.0°	122.3°
C13	C11	C14	H141	34.0°	175.8°
C13	C11	C14	H142	86.0°	64.0°
C13	C11	C14	H143	153.9°	56.0°
C11	C12	H121	H122	120.0°	122.3°
C11	C12	H121	H123	120.0°	122.0°
C11	C12	H122	H123	120.0°	122.2°
C12	C11	C13	H131	53.8°	65.7°
C12	C11	C13	H132	173.8°	174.4°
C12	C11	C13	H133	66.2°	54.4°
C12	C11	C14	H141	152.0°	65.7°
C12	C11	C14	H142	32.0°	54.4°
C12	C11	C14	H143	88.0°	174.4°
C14	C11	C12	H121	10.0°	179.8°
C14	C11	C12	H122	110.0°	59.6°
C14	C11	C12	H123	130.0°	60.4°
C14	C11	C13	H131	63.9°	175.8°
C14	C11	C13	H132	56.2°	55.9°
C14	C11	C13	H133	176.2°	64.1°
C11	C14	H141	H142	120.0°	122.0°
C11	C14	H141	H143	120.0°	122.7°
C11	C14	H142	H143	120.0°	122.8°
H121	C12	H122	H123	120.0°	115.6°
H131	C13	H132	H133	120.0°	115.7°
H141	C14	H142	H143	120.0°	115.3°

Definition date:	2006-11-09
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	2NQ7