AJB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C4	C10	doub	1.39Å	1.41Å	Aromatic
C4	C3	sing	1.38Å	1.41Å	Aromatic
C5	C9	sing	1.38Å	1.40Å	Aromatic
C5	C11	doub	1.40Å	1.39Å	Aromatic
C6	C8	doub	1.33Å	1.38Å	Aromatic
C6	S22	sing	1.76Å	1.70Å	Aromatic
C7	N16	doub	1.30Å	1.33Å	Aromatic
C7	N20	sing	1.37Å	1.34Å	Aromatic
C8	C1	sing	1.51Å	1.47Å
C8	N17	sing	1.32Å	1.39Å	Aromatic
C10	C11	sing	1.40Å	1.40Å	Aromatic
C10	N15	sing	1.39Å	1.40Å
C13	N18	doub	1.31Å	1.31Å	Aromatic
C13	N20	sing	1.37Å	1.36Å	Aromatic
C13	S23	sing	1.76Å	1.73Å
C2	N20	sing	1.47Å	1.45Å
C3	C9	doub	1.39Å	1.41Å	Aromatic
C9	S23	sing	1.76Å	1.78Å
C11	C14	sing	1.47Å	1.47Å
C12	N17	doub	1.30Å	1.32Å	Aromatic
C12	N19	sing	1.39Å	1.40Å
C12	S22	sing	1.71Å	1.72Å	Aromatic
C14	N19	sing	1.35Å	1.40Å
C14	O21	doub	1.22Å	1.23Å
N16	N18	sing	1.28Å	1.39Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
C1	H1B	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C2	H2A	sing	1.09Å	1.10Å
C2	H2B	sing	1.09Å	1.10Å
C3	H3	sing	1.08Å	1.08Å
N15	HN15	sing	0.97Å	1.00Å
N15	HN1A	sing	0.97Å	1.00Å
N19	HN19	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C10	C4	C3	120.7°	120.2°
C4	C10	C11	118.1°	119.8°
C4	C10	N15	120.7°	120.1°
C10	C4	H4	119.7°	119.9°
C4	C3	C9	120.1°	120.3°
C3	C4	H4	119.6°	119.9°
C4	C3	H3	119.9°	119.9°
C9	C5	C11	120.5°	119.9°
C5	C9	C3	119.0°	120.2°
C5	C9	S23	118.2°	119.9°
C9	C5	H5	119.7°	120.1°
C5	C11	C10	121.6°	119.7°
C5	C11	C14	118.1°	120.2°
C11	C5	H5	119.7°	120.1°
C8	C6	S22	110.9°	108.0°
C6	C8	C1	126.0°	122.7°
C6	C8	N17	114.7°	114.6°
C8	C6	H6	124.6°	126.0°
C6	S22	C12	89.4°	90.3°
S22	C6	H6	124.5°	125.9°
N16	C7	N20	108.9°	107.3°
C7	N16	N18	107.8°	110.1°
N16	C7	H7	125.6°	126.4°
C7	N20	C13	106.6°	105.7°
C7	N20	C2	126.0°	127.2°
N20	C7	H7	125.6°	126.3°
C1	C8	N17	119.4°	122.7°
C8	C1	H1	109.5°	109.4°
C8	C1	H1A	109.5°	109.5°
C8	C1	H1B	109.5°	109.5°
C8	N17	C12	109.1°	116.9°
C11	C10	N15	121.2°	120.1°
C10	C11	C14	120.3°	120.1°
C10	N15	HN15	109.5°	120.0°
C10	N15	HN1A	109.5°	120.0°
N18	C13	N20	110.4°	107.0°
N18	C13	S23	127.6°	126.5°
C13	N18	N16	106.2°	109.9°
N20	C13	S23	121.9°	126.5°
C13	N20	C2	127.4°	127.1°
C13	S23	C9	102.4°	100.0°
N20	C2	H2	109.5°	109.4°
N20	C2	H2A	109.5°	109.5°
N20	C2	H2B	109.4°	109.4°
C3	C9	S23	122.8°	119.9°
C9	C3	H3	119.9°	119.8°
C11	C14	N19	111.4°	120.0°
C11	C14	O21	119.5°	120.0°
N17	C12	N19	126.0°	125.0°
N17	C12	S22	115.9°	110.1°
N19	C12	S22	118.1°	124.9°
C12	N19	C14	122.4°	120.0°
C12	N19	HN19	118.8°	120.0°
N19	C14	O21	129.1°	120.0°
C14	N19	HN19	118.8°	120.0°
H1	C1	H1A	109.4°	109.5°
H1	C1	H1B	109.5°	109.5°
H1A	C1	H1B	109.5°	109.5°
H2	C2	H2A	109.5°	109.5°
H2	C2	H2B	109.5°	109.5°
H2A	C2	H2B	109.5°	109.5°
HN15	N15	HN1A	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C10	C4	C3	H4	180.0°	179.7°
C4	C10	C11	C5	0.3°	0.0°
C4	C10	C11	N15	179.1°	180.0°
C10	C4	C3	C9	0.5°	0.0°
C4	C10	C11	C14	179.0°	180.0°
C10	C4	C3	H3	179.5°	180.0°
C4	C10	N15	HN15	42.7°	23.1°
C4	C10	N15	HN1A	77.3°	157.0°
C4	C3	C9	C5	1.2°	0.1°
C3	C4	C10	C11	0.3°	0.0°
C3	C4	C10	N15	178.9°	180.0°
C4	C3	C9	H3	180.0°	179.9°
C4	C3	C9	S23	176.9°	180.0°
C9	C5	C11	H5	180.0°	179.9°
C9	C5	C11	C10	0.4°	0.0°
C5	C9	S23	C13	140.7°	89.8°
C5	C9	C3	S23	178.1°	180.0°
C9	C5	C11	C14	179.7°	180.0°
C5	C9	C3	H3	178.8°	180.0°
C5	C11	C10	C14	179.3°	180.0°
C5	C11	C10	N15	178.8°	180.0°
C11	C5	C9	C3	1.2°	0.0°
C11	C5	C9	S23	177.1°	180.0°
C5	C11	C14	N19	48.1°	6.1°
C5	C11	C14	O21	132.0°	174.0°
C8	C6	S22	H6	180.0°	179.7°
C6	C8	C1	N17	179.9°	180.0°
C6	C8	N17	C12	0.1°	0.1°
C8	C6	S22	C12	0.1°	0.0°
C6	C8	C1	H1	33.0°	90.0°
C6	C8	C1	H1A	87.0°	150.0°
C6	C8	C1	H1B	153.0°	30.0°
S22	C6	C8	C1	179.9°	180.0°
S22	C6	C8	N17	0.0°	0.0°
C6	S22	C12	N17	0.2°	0.0°
C6	S22	C12	N19	179.4°	180.0°
N16	C7	N20	H7	180.0°	179.7°
C7	N16	N18	C13	0.2°	0.1°
N16	C7	N20	C13	1.2°	0.0°
N16	C7	N20	C2	179.5°	180.0°
C7	N20	C13	N18	1.4°	0.0°
C7	N20	C13	C2	179.3°	180.0°
C7	N20	C13	S23	176.8°	180.0°
N20	C7	N16	N18	0.6°	0.1°
C7	N20	C2	H2	82.0°	90.0°
C7	N20	C2	H2A	38.0°	150.0°
C7	N20	C2	H2B	158.0°	30.0°
C1	C8	N17	C12	179.8°	180.0°
C1	C8	C6	H6	0.1°	0.3°
C8	C1	H1	H1A	120.0°	120.0°
C8	C1	H1	H1B	120.0°	120.0°
C8	C1	H1A	H1B	120.0°	120.0°
C8	N17	C12	N19	179.4°	179.9°
C8	N17	C12	S22	0.2°	0.0°
N17	C8	C6	H6	180.0°	179.8°
N17	C8	C1	H1	147.1°	90.0°
N17	C8	C1	H1A	92.9°	30.0°
N17	C8	C1	H1B	27.1°	150.0°
C10	C11	C14	N19	131.3°	173.9°
C10	C11	C14	O21	48.7°	6.0°
C11	C10	C4	H4	179.7°	179.7°
C10	C11	C5	H5	179.7°	179.9°
C11	C10	N15	HN15	136.4°	156.9°
C11	C10	N15	HN1A	103.6°	23.1°
N15	C10	C11	C14	1.9°	0.0°
N15	C10	C4	H4	1.1°	0.4°
C10	N15	HN15	HN1A	120.0°	180.0°
N18	C13	N20	S23	178.1°	180.0°
N18	C13	N20	C2	179.3°	180.0°
N18	C13	S23	C9	70.0°	1.0°
N20	C13	S23	C9	112.2°	179.0°
N20	C13	N18	N16	1.0°	0.0°
C13	N20	C7	H7	178.7°	179.8°
C13	N20	C2	H2	97.2°	90.0°
C13	N20	C2	H2A	142.8°	30.0°
C13	N20	C2	H2B	22.8°	150.1°
S23	C13	N20	C2	2.5°	0.0°
C13	S23	C9	C3	41.2°	90.2°
S23	C13	N18	N16	177.0°	180.0°
C2	N20	C7	H7	0.6°	0.3°
N20	C2	H2	H2A	120.0°	120.0°
N20	C2	H2	H2B	120.0°	119.9°
N20	C2	H2A	H2B	120.0°	120.0°
C9	C3	C4	H4	179.5°	179.6°
C3	C9	C5	H5	178.9°	180.0°
S23	C9	C5	H5	2.9°	0.1°
S23	C9	C3	H3	3.1°	0.0°
C11	C14	N19	C12	161.6°	180.0°
C11	C14	N19	O21	180.0°	179.9°
C14	C11	C5	H5	0.3°	0.1°
C11	C14	N19	HN19	18.4°	0.1°
N17	C12	N19	S22	179.5°	180.0°
N17	C12	N19	C14	159.7°	180.0°
N17	C12	N19	HN19	20.3°	0.0°
C12	N19	C14	HN19	180.0°	179.9°
C12	N19	C14	O21	18.4°	0.1°
S22	C12	N19	C14	20.7°	0.1°
C12	S22	C6	H6	179.9°	179.8°
S22	C12	N19	HN19	159.2°	180.0°
O21	C14	N19	HN19	161.6°	180.0°
N18	N16	C7	H7	179.3°	179.8°
H4	C4	C3	H3	0.5°	0.3°
H1	C1	H1A	H1B	120.0°	120.0°
H2	C2	H2A	H2B	120.0°	120.0°

Definition date:	2009-01-08
Last modified:	2020-06-17
Release status:	REL
Processing site:	PDBJ
Derived from:	3FR0