M3C

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	sing	1.47Å	1.46Å
N1	HN11	sing	1.01Å	1.02Å
N1	HN12	sing	1.01Å	1.02Å
C2	C10	sing	1.53Å	1.53Å
C2	C3	sing	1.53Å	1.53Å
C2	H2	sing	1.09Å	1.12Å
C10	C11	sing	1.53Å	1.53Å
C10	H101	sing	1.09Å	1.11Å
C10	H102	sing	1.09Å	1.11Å
C11	S12	sing	1.81Å	1.82Å
C11	H111	sing	1.09Å	1.12Å
C11	H112	sing	1.09Å	1.12Å
S12	C13	sing	1.81Å	1.71Å
C13	H131	sing	1.09Å	1.11Å
C13	H132	sing	1.09Å	1.11Å
C13	H133	sing	1.09Å	1.12Å
C3	O4	sing	1.43Å	1.43Å
C3	O15	sing	1.43Å	1.43Å
C3	C5	sing	1.51Å	1.51Å
O4	HO4	sing	0.97Å	0.95Å
O15	H15	sing	0.97Å	0.95Å
C5	N6	doub	1.31Å	1.34Å	Aromatic
C5	S9	sing	1.74Å	1.69Å	Aromatic
N6	C7	sing	1.32Å	1.36Å	Aromatic
C7	C8	doub	1.36Å	1.38Å	Aromatic
C7	H7	sing	1.08Å	1.10Å
C8	S9	sing	1.79Å	1.69Å	Aromatic
C8	H8	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N1	HN11	105.0°	106.7°
C2	N1	HN12	113.9°	106.7°
N1	C2	C10	105.0°	109.5°
N1	C2	C3	109.2°	109.5°
N1	C2	H2	114.6°	109.5°
HN11	N1	HN12	113.8°	106.7°
C10	C2	C3	115.1°	109.5°
C10	C2	H2	108.7°	109.4°
C2	C10	C11	111.5°	109.5°
C2	C10	H101	111.4°	109.5°
C2	C10	H102	111.4°	109.4°
C3	C2	H2	104.5°	109.4°
C2	C3	O4	108.8°	109.5°
C2	C3	O15	110.8°	109.4°
C2	C3	C5	110.9°	109.5°
C11	C10	H101	111.4°	109.5°
C11	C10	H102	111.5°	109.5°
C10	C11	S12	114.2°	109.5°
C10	C11	H111	110.5°	109.5°
C10	C11	H112	110.5°	109.4°
H101	C10	H102	98.9°	109.5°
S12	C11	H111	110.5°	109.5°
S12	C11	H112	110.5°	109.5°
C11	S12	C13	91.3°	100.1°
H111	C11	H112	99.8°	109.5°
S12	C13	H131	91.3°	109.5°
S12	C13	H132	119.4°	109.5°
S12	C13	H133	119.4°	109.4°
H131	C13	H132	119.5°	109.5°
H131	C13	H133	119.5°	109.5°
H132	C13	H133	90.6°	109.4°
O4	C3	O15	108.4°	109.4°
O4	C3	C5	107.1°	109.5°
C3	O4	HO4	108.8°	106.8°
O15	C3	C5	110.8°	109.5°
C3	O15	H15	110.7°	106.8°
C3	C5	N6	120.4°	128.9°
C3	C5	S9	121.5°	128.9°
N6	C5	S9	118.1°	102.2°
C5	N6	C7	109.6°	121.4°
C5	S9	C8	86.2°	97.4°
N6	C7	C8	110.9°	118.4°
N6	C7	H7	123.9°	120.8°
C8	C7	H7	125.2°	120.8°
C7	C8	S9	115.1°	100.6°
C7	C8	H8	113.6°	129.7°
S9	C8	H8	131.3°	129.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	N1	HN11	HN12	125.3°	113.8°
N1	C2	C10	C3	120.1°	120.1°
N1	C2	C10	H2	123.1°	120.0°
N1	C2	C3	H2	123.1°	120.0°
N1	C2	C10	C11	62.2°	59.9°
N1	C2	C10	H101	63.0°	180.0°
N1	C2	C10	H102	172.5°	60.1°
N1	C2	C3	O4	45.7°	180.0°
N1	C2	C3	O15	73.4°	60.1°
N1	C2	C3	C5	163.2°	60.0°
HN11	N1	C2	C10	180.0°	60.1°
HN11	N1	C2	C3	56.1°	60.0°
HN11	N1	C2	H2	60.7°	180.0°
HN12	N1	C2	C10	54.8°	53.7°
HN12	N1	C2	C3	178.7°	173.8°
HN12	N1	C2	H2	64.5°	66.2°
C10	C2	C3	H2	119.2°	119.9°
C2	C10	C11	H101	125.2°	120.1°
C2	C10	C11	H102	125.3°	119.9°
C2	C10	H101	H102	117.3°	119.9°
C2	C10	C11	S12	174.6°	180.0°
C2	C10	C11	H111	60.1°	59.9°
C2	C10	C11	H112	49.3°	60.0°
C10	C2	C3	O4	163.4°	59.9°
C10	C2	C3	O15	44.3°	60.0°
C10	C2	C3	C5	79.1°	180.0°
C3	C2	C10	C11	177.7°	180.0°
C3	C2	C10	H101	57.1°	59.9°
C3	C2	C10	H102	52.4°	60.0°
C2	C3	O4	O15	120.5°	119.9°
C2	C3	O4	C5	119.9°	120.0°
C2	C3	O15	C5	123.5°	120.0°
C2	C3	O4	HO4	180.0°	60.1°
C2	C3	O15	H15	180.0°	60.0°
C2	C3	C5	N6	129.8°	59.7°
C2	C3	C5	S9	53.0°	120.0°
H2	C2	C10	C11	60.9°	60.1°
H2	C2	C10	H101	173.8°	60.0°
H2	C2	C10	H102	64.4°	179.9°
H2	C2	C3	O4	77.4°	60.0°
H2	C2	C3	O15	163.5°	180.0°
H2	C2	C3	C5	40.1°	60.0°
C11	C10	H101	H102	117.4°	120.0°
C10	C11	S12	H111	125.3°	120.0°
C10	C11	S12	H112	125.2°	120.0°
C10	C11	H111	H112	116.3°	120.0°
C10	C11	S12	C13	95.1°	179.9°
H101	C10	C11	S12	49.4°	60.0°
H101	C10	C11	H111	174.7°	180.0°
H101	C10	C11	H112	75.9°	60.0°
H102	C10	C11	S12	60.2°	60.0°
H102	C10	C11	H111	65.1°	60.0°
H102	C10	C11	H112	174.6°	180.0°
S12	C11	H111	H112	116.4°	120.0°
C11	S12	C13	H131	180.0°	180.0°
C11	S12	C13	H132	54.7°	59.9°
C11	S12	C13	H133	54.7°	60.0°
H111	C11	S12	C13	30.2°	60.0°
H112	C11	S12	C13	139.7°	60.0°
S12	C13	H131	H132	125.2°	120.1°
S12	C13	H131	H133	125.2°	120.0°
S12	C13	H132	H133	124.7°	119.9°
H131	C13	H132	H133	124.8°	120.0°
O4	C3	O15	C5	117.3°	120.1°
O4	C3	O15	H15	60.7°	180.0°
O4	C3	C5	N6	111.7°	60.3°
O4	C3	C5	S9	65.6°	120.0°
O15	C3	O4	HO4	59.5°	180.0°
O15	C3	C5	N6	6.4°	179.7°
O15	C3	C5	S9	176.4°	0.1°
C5	C3	O4	HO4	60.1°	59.9°
C5	C3	O15	H15	56.6°	60.0°
C3	C5	N6	S9	177.3°	179.8°
C3	C5	N6	C7	179.3°	179.7°
C3	C5	S9	C8	179.0°	179.9°
C5	N6	C7	C8	1.1°	0.6°
C5	N6	C7	H7	178.9°	179.7°
N6	C5	S9	C8	1.7°	0.2°
S9	C5	N6	C7	2.0°	0.5°
C5	S9	C8	C7	1.0°	0.0°
C5	S9	C8	H8	179.1°	179.9°
N6	C7	C8	H7	180.0°	179.7°
N6	C7	C8	S9	0.1°	0.3°
N6	C7	C8	H8	179.9°	179.6°
C7	C8	S9	H8	179.9°	179.9°
H7	C7	C8	S9	179.8°	180.0°
H7	C7	C8	H8	0.1°	0.1°

Definition date:	2003-09-25
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB