MCI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C1	doub	0.00Å	1.43Å	Aromatic
C2	C3	sing	0.00Å	1.42Å	Aromatic
C2	C12	sing	0.00Å	1.52Å
C1	C6	sing	0.00Å	1.40Å	Aromatic
C1	H11	sing	0.00Å	1.10Å
C3	C4	doub	0.00Å	1.41Å	Aromatic
C3	H31	sing	0.00Å	1.10Å
C4	C5	sing	0.00Å	1.41Å	Aromatic
C4	H41	sing	0.00Å	1.10Å
C5	C6	doub	0.00Å	1.41Å	Aromatic
C5	H51	sing	0.00Å	1.10Å
C6	H61	sing	0.00Å	1.10Å
C12	C13	sing	0.00Å	1.55Å
C12	H121	sing	0.00Å	1.12Å
C12	H122	sing	0.00Å	1.11Å
C13	C16	sing	0.00Å	1.55Å
C13	H131	sing	0.00Å	1.11Å
C13	H132	sing	0.00Å	1.12Å
C16	C19	sing	0.00Å	1.54Å
C16	C23	sing	0.00Å	1.59Å
C16	H161	sing	0.00Å	1.12Å
C19	S20	sing	0.00Å	1.81Å
C19	H191	sing	0.00Å	1.11Å
C19	H192	sing	0.00Å	1.12Å
S20	HS	sing	0.00Å	0.95Å
C23	O25	doub	0.00Å	1.21Å
C23	N26	sing	0.00Å	1.34Å
N26	C27	doub	0.00Å	1.46Å
C27	C28	sing	0.00Å	1.56Å
C27	C31	sing	0.00Å	1.50Å
C28	O29	doub	0.00Å	1.18Å
C28	O30	sing	0.00Å	1.34Å
O30	H30	sing	0.00Å	0.95Å
C31	C33	doub	0.00Å	1.35Å	Aromatic
C31	S36	sing	0.00Å	1.74Å	Aromatic
C33	C34	sing	0.00Å	1.47Å	Aromatic
C33	H331	sing	0.00Å	1.10Å
C34	C35	doub	0.00Å	1.35Å	Aromatic
C34	H341	sing	0.00Å	1.10Å
C35	S36	sing	0.00Å	1.76Å	Aromatic
C35	C37	sing	0.00Å	1.54Å
C37	N38	sing	0.00Å	1.52Å
C37	H371	sing	0.00Å	1.12Å
C37	H372	sing	0.00Å	1.12Å
N38	C41	sing	0.00Å	1.42Å	Aromatic
N38	N44	sing	0.00Å	1.44Å	Aromatic
C41	N42	doub	0.00Å	1.38Å	Aromatic
C41	H411	sing	0.00Å	1.10Å
N42	N43	sing	0.00Å	1.39Å	Aromatic
N43	N44	doub	0.00Å	1.43Å	Aromatic

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	118.4°	90.0°
C1	C2	C12	121.1°	90.0°
C2	C1	C6	120.7°	90.0°
C2	C1	H11	120.7°	90.0°
C3	C2	C12	120.5°	90.0°
C2	C3	C4	120.8°	90.0°
C2	C3	H31	120.1°	90.0°
C2	C12	C13	116.9°	90.0°
C2	C12	H121	109.5°	90.0°
C2	C12	H122	109.5°	90.0°
C6	C1	H11	118.6°	90.0°
C1	C6	C5	119.9°	90.0°
C1	C6	H61	119.8°	90.0°
C4	C3	H31	119.1°	90.0°
C3	C4	C5	119.8°	90.0°
C3	C4	H41	120.1°	90.0°
C5	C4	H41	120.0°	90.0°
C4	C5	C6	120.4°	90.0°
C4	C5	H51	119.6°	90.0°
C6	C5	H51	120.0°	90.0°
C5	C6	H61	120.4°	90.0°
C13	C12	H121	109.6°	90.0°
C13	C12	H122	109.6°	90.0°
C12	C13	C16	116.7°	90.0°
C12	C13	H131	109.5°	90.0°
C12	C13	H132	109.6°	90.0°
H121	C12	H122	100.6°	90.0°
C16	C13	H131	109.6°	90.0°
C16	C13	H132	109.6°	90.0°
C13	C16	C19	110.8°	90.0°
C13	C16	C23	109.4°	90.0°
C13	C16	H161	107.8°	90.0°
H131	C13	H132	100.6°	90.0°
C19	C16	C23	106.9°	90.0°
C19	C16	H161	110.3°	90.0°
C16	C19	S20	110.7°	90.0°
C16	C19	H191	111.7°	90.0°
C16	C19	H192	111.7°	90.0°
C23	C16	H161	111.6°	90.0°
C16	C23	O25	119.2°	90.0°
C16	C23	N26	122.2°	90.0°
S20	C19	H191	111.8°	90.0°
S20	C19	H192	111.8°	90.0°
C19	S20	HS	110.7°	90.0°
H191	C19	H192	98.7°	90.0°
O25	C23	N26	118.6°	90.0°
C23	N26	C27	133.2°	90.0°
N26	C27	C28	112.8°	90.0°
N26	C27	C31	108.6°	90.0°
C28	C27	C31	108.4°	90.0°
C27	C28	O29	125.0°	90.0°
C27	C28	O30	111.8°	90.0°
C27	C31	C33	129.2°	90.0°
C27	C31	S36	119.0°	90.0°
O29	C28	O30	123.2°	90.0°
C28	O30	H30	111.8°	90.0°
C33	C31	S36	111.9°	90.0°
C31	C33	C34	112.2°	90.0°
C31	C33	H331	120.3°	90.0°
C31	S36	C35	91.5°	90.0°
C34	C33	H331	127.5°	90.0°
C33	C34	C35	112.3°	90.0°
C33	C34	H341	127.5°	90.0°
C35	C34	H341	120.2°	90.0°
C34	C35	S36	110.9°	90.0°
C34	C35	C37	129.9°	90.0°
S36	C35	C37	119.2°	90.0°
C35	C37	N38	121.7°	90.0°
C35	C37	H371	107.9°	90.0°
C35	C37	H372	107.9°	90.0°
N38	C37	H371	107.9°	90.0°
N38	C37	H372	107.8°	90.0°
C37	N38	C41	124.5°	90.0°
C37	N38	N44	111.3°	90.0°
H371	C37	H372	102.0°	90.0°
C41	N38	N44	99.9°	90.0°
N38	C41	N42	114.7°	90.0°
N38	C41	H411	123.8°	90.0°
N38	N44	N43	107.4°	90.0°
N42	C41	H411	121.4°	90.0°
C41	N42	N43	103.4°	90.0°
N42	N43	N44	109.2°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	C12	178.4°	90.0°
C2	C1	C6	H11	180.0°	90.0°
C1	C2	C3	C4	0.3°	90.0°
C1	C2	C3	H31	179.7°	90.0°
C2	C1	C6	C5	0.4°	90.0°
C2	C1	C6	H61	179.6°	90.0°
C1	C2	C12	C13	65.2°	90.0°
C1	C2	C12	H121	169.5°	90.0°
C1	C2	C12	H122	60.1°	90.0°
C3	C2	C1	C6	0.5°	90.0°
C3	C2	C1	H11	179.5°	90.0°
C2	C3	C4	H31	180.0°	90.0°
C2	C3	C4	C5	0.1°	90.0°
C2	C3	C4	H41	179.9°	90.0°
C3	C2	C12	C13	113.2°	90.0°
C3	C2	C12	H121	12.1°	90.0°
C3	C2	C12	H122	121.5°	90.0°
C12	C2	C1	C6	177.9°	90.0°
C12	C2	C1	H11	2.1°	90.0°
C12	C2	C3	C4	178.2°	90.0°
C12	C2	C3	H31	1.9°	90.0°
C2	C12	C13	H121	125.3°	90.0°
C2	C12	C13	H122	125.3°	90.0°
C2	C12	H121	H122	115.2°	90.0°
C2	C12	C13	C16	77.3°	90.0°
C2	C12	C13	H131	157.5°	90.0°
C2	C12	C13	H132	48.0°	90.0°
C1	C6	C5	C4	0.0°	90.0°
C1	C6	C5	H61	180.0°	90.0°
C1	C6	C5	H51	180.0°	90.0°
H11	C1	C6	C5	179.6°	90.0°
H11	C1	C6	H61	0.4°	90.0°
C3	C4	C5	H41	180.0°	90.0°
C3	C4	C5	C6	0.2°	90.0°
C3	C4	C5	H51	179.8°	90.0°
H31	C3	C4	C5	179.9°	90.0°
H31	C3	C4	H41	0.1°	90.0°
C4	C5	C6	H51	180.0°	90.0°
C4	C5	C6	H61	180.0°	90.0°
H41	C4	C5	C6	179.7°	90.0°
H41	C4	C5	H51	0.3°	90.0°
H51	C5	C6	H61	0.0°	90.0°
C13	C12	H121	H122	115.4°	90.0°
C12	C13	C16	H131	125.2°	90.0°
C12	C13	C16	H132	125.3°	90.0°
C12	C13	H131	H132	115.3°	90.0°
C12	C13	C16	C19	153.6°	90.0°
C12	C13	C16	C23	88.8°	90.0°
C12	C13	C16	H161	32.8°	90.0°
H121	C12	C13	C16	48.0°	90.0°
H121	C12	C13	H131	77.3°	90.0°
H121	C12	C13	H132	173.2°	90.0°
H122	C12	C13	C16	157.4°	90.0°
H122	C12	C13	H131	32.2°	90.0°
H122	C12	C13	H132	77.3°	90.0°
C16	C13	H131	H132	115.4°	90.0°
C13	C16	C19	C23	119.1°	90.0°
C13	C16	C19	H161	119.3°	90.0°
C13	C16	C23	H161	119.3°	90.0°
C13	C16	C19	S20	179.1°	90.0°
C13	C16	C19	H191	55.6°	90.0°
C13	C16	C19	H192	53.8°	90.0°
C13	C16	C23	O25	55.3°	90.0°
C13	C16	C23	N26	125.6°	90.0°
H131	C13	C16	C19	81.2°	90.0°
H131	C13	C16	C23	36.4°	90.0°
H131	C13	C16	H161	158.0°	90.0°
H132	C13	C16	C19	28.3°	90.0°
H132	C13	C16	C23	145.9°	90.0°
H132	C13	C16	H161	92.5°	90.0°
C19	C16	C23	H161	120.7°	90.0°
C16	C19	S20	H191	125.3°	90.0°
C16	C19	S20	H192	125.2°	90.0°
C16	C19	H191	H192	117.6°	90.0°
C16	C19	S20	HS	180.0°	90.0°
C19	C16	C23	O25	64.8°	90.0°
C19	C16	C23	N26	114.4°	90.0°
C23	C16	C19	S20	61.8°	90.0°
C23	C16	C19	H191	63.5°	90.0°
C23	C16	C19	H192	173.0°	90.0°
C16	C23	O25	N26	179.2°	90.0°
C16	C23	N26	C27	35.6°	90.0°
H161	C16	C19	S20	59.8°	90.0°
H161	C16	C19	H191	174.9°	90.0°
H161	C16	C19	H192	65.5°	90.0°
H161	C16	C23	O25	174.5°	90.0°
H161	C16	C23	N26	6.3°	90.0°
S20	C19	H191	H192	117.7°	90.0°
H191	C19	S20	HS	54.7°	90.0°
H192	C19	S20	HS	54.8°	90.0°
O25	C23	N26	C27	143.6°	90.0°
C23	N26	C27	C28	89.3°	90.0°
C23	N26	C27	C31	150.5°	90.0°
N26	C27	C28	C31	120.2°	90.0°
N26	C27	C28	O29	48.4°	90.0°
N26	C27	C28	O30	134.3°	90.0°
N26	C27	C31	C33	6.8°	90.0°
N26	C27	C31	S36	174.4°	90.0°
C27	C28	O29	O30	177.0°	90.0°
C27	C28	O30	H30	180.0°	90.0°
C28	C27	C31	C33	116.1°	90.0°
C28	C27	C31	S36	62.8°	90.0°
C31	C27	C28	O29	71.8°	90.0°
C31	C27	C28	O30	105.4°	90.0°
C27	C31	C33	S36	178.9°	90.0°
C27	C31	C33	C34	172.2°	90.0°
C27	C31	C33	H331	7.8°	90.0°
C27	C31	S36	C35	178.4°	90.0°
O29	C28	O30	H30	2.6°	90.0°
C31	C33	C34	H331	180.0°	90.0°
C31	C33	C34	C35	12.9°	90.0°
C31	C33	C34	H341	167.0°	90.0°
C33	C31	S36	C35	2.6°	90.0°
S36	C31	C33	C34	8.9°	90.0°
S36	C31	C33	H331	171.1°	90.0°
C31	S36	C35	C34	4.9°	90.0°
C31	S36	C35	C37	175.2°	90.0°
C33	C34	C35	H341	180.0°	90.0°
C33	C34	C35	S36	10.7°	90.0°
C33	C34	C35	C37	169.5°	90.0°
H331	C33	C34	C35	167.1°	90.0°
H331	C33	C34	H341	13.0°	90.0°
C34	C35	S36	C37	179.9°	90.0°
C34	C35	C37	N38	109.9°	90.0°
C34	C35	C37	H371	124.8°	90.0°
C34	C35	C37	H372	15.3°	90.0°
H341	C34	C35	S36	169.3°	90.0°
H341	C34	C35	C37	10.6°	90.0°
S36	C35	C37	N38	70.2°	90.0°
S36	C35	C37	H371	55.1°	90.0°
S36	C35	C37	H372	164.5°	90.0°
C35	C37	N38	H371	125.3°	90.0°
C35	C37	N38	H372	125.3°	90.0°
C35	C37	H371	H372	113.5°	90.0°
C35	C37	N38	C41	21.6°	90.0°
C35	C37	N38	N44	97.9°	90.0°
N38	C37	H371	H372	113.4°	90.0°
C37	N38	C41	N44	124.6°	90.0°
C37	N38	C41	N42	144.2°	90.0°
C37	N38	C41	H411	35.8°	90.0°
C37	N38	N44	N43	155.8°	90.0°
H371	C37	N38	C41	103.7°	90.0°
H371	C37	N38	N44	136.9°	90.0°
H372	C37	N38	C41	146.9°	90.0°
H372	C37	N38	N44	27.4°	90.0°
N38	C41	N42	H411	180.0°	90.0°
N38	C41	N42	N43	8.4°	90.0°
C41	N38	N44	N43	22.6°	90.0°
N44	N38	C41	N42	19.7°	90.0°
N44	N38	C41	H411	160.4°	90.0°
N38	N44	N43	N42	19.7°	90.0°
C41	N42	N43	N44	7.1°	90.0°
H411	C41	N42	N43	171.6°	90.0°

Definition date:	1999-11-10
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	1DD6