J71

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	doub	1.32Å	1.35Å	Aromatic
N1	C6	sing	1.33Å	1.35Å	Aromatic
C2	N3	sing	1.32Å	1.35Å	Aromatic
N3	C4	doub	1.33Å	1.36Å	Aromatic
C4	C5	sing	1.39Å	1.44Å	Aromatic
C4	N7	sing	1.39Å	1.42Å
C5	C6	doub	1.39Å	1.45Å	Aromatic
C5	N18	sing	1.48Å	1.51Å
C6	O21	sing	1.36Å	1.51Å
N7	C23	sing	1.46Å	1.41Å
C8	C9	doub	1.38Å	1.42Å	Aromatic
C8	C13	sing	1.38Å	1.41Å	Aromatic
C8	C23	sing	1.51Å	1.52Å
C9	C10	sing	1.38Å	1.44Å	Aromatic
C10	C11	doub	1.38Å	1.42Å	Aromatic
C11	C12	sing	1.38Å	1.39Å	Aromatic
C11	S14	sing	1.76Å	1.73Å
C12	C13	doub	1.38Å	1.40Å	Aromatic
S14	O15	doub	1.42Å	1.42Å
S14	O16	doub	1.42Å	1.47Å
S14	N17	sing	1.66Å	1.68Å
N18	O19	sing	1.22Å	1.17Å
N18	O20	doub	1.22Å	1.33Å
O21	C22	sing	1.43Å	1.43Å
C2	H2	sing	1.08Å	1.08Å
N7	HN7	sing	0.97Å	1.00Å
C9	H9	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
N17	HN17	sing	0.97Å	1.00Å
N17	HN1A	sing	0.97Å	1.00Å
C22	H22	sing	1.09Å	1.10Å
C22	H22A	sing	1.09Å	1.10Å
C22	H22B	sing	1.09Å	1.10Å
C23	H23	sing	1.09Å	1.10Å
C23	H23A	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N1	C6	123.8°	120.9°
N1	C2	N3	121.7°	121.9°
N1	C2	H2	119.2°	119.0°
N1	C6	C5	116.2°	119.1°
N1	C6	O21	113.1°	120.4°
C2	N3	C4	119.8°	120.8°
N3	C2	H2	119.2°	119.1°
N3	C4	C5	120.0°	119.1°
N3	C4	N7	118.6°	120.4°
C5	C4	N7	121.4°	120.5°
C4	C5	C6	118.5°	118.2°
C4	C5	N18	115.1°	120.9°
C4	N7	C23	122.2°	120.0°
C4	N7	HN7	105.4°	120.0°
C6	C5	N18	126.4°	120.9°
C5	C6	O21	130.7°	120.4°
C5	N18	O19	122.0°	120.0°
C5	N18	O20	122.1°	120.0°
C6	O21	C22	125.8°	117.0°
N7	C23	C8	112.6°	109.5°
C23	N7	HN7	105.4°	120.0°
N7	C23	H23	108.4°	109.5°
N7	C23	H23A	108.5°	109.5°
C9	C8	C13	121.3°	120.0°
C9	C8	C23	125.7°	120.0°
C8	C9	C10	116.8°	120.0°
C8	C9	H9	121.6°	120.0°
C13	C8	C23	112.9°	120.0°
C8	C13	C12	121.6°	120.0°
C8	C13	H13	119.2°	120.0°
C8	C23	H23	108.5°	109.5°
C8	C23	H23A	108.5°	109.4°
C9	C10	C11	120.0°	120.0°
C10	C9	H9	121.6°	120.0°
C9	C10	H10	120.0°	120.0°
C10	C11	C12	122.0°	120.0°
C10	C11	S14	116.9°	120.0°
C11	C10	H10	120.0°	120.0°
C12	C11	S14	120.8°	120.0°
C11	C12	C13	117.9°	120.0°
C11	C12	H12	121.0°	120.0°
C11	S14	O15	111.3°	106.4°
C11	S14	O16	106.3°	106.4°
C11	S14	N17	101.9°	107.2°
C13	C12	H12	121.1°	120.0°
C12	C13	H13	119.2°	120.0°
O15	S14	O16	118.6°	123.1°
O15	S14	N17	105.6°	106.4°
O16	S14	N17	111.9°	106.4°
S14	N17	HN17	109.5°	120.0°
S14	N17	HN1A	109.5°	120.1°
O19	N18	O20	115.9°	120.0°
O21	C22	H22	109.5°	109.5°
O21	C22	H22A	109.4°	109.5°
O21	C22	H22B	109.5°	109.4°
HN17	N17	HN1A	109.4°	119.9°
H22	C22	H22A	109.4°	109.5°
H22	C22	H22B	109.4°	109.5°
H22A	C22	H22B	109.5°	109.5°
H23	C23	H23A	110.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C2	N3	H2	180.0°	180.0°
N1	C2	N3	C4	1.0°	0.0°
C2	N1	C6	C5	1.5°	0.0°
C2	N1	C6	O21	178.3°	180.0°
C6	N1	C2	N3	2.1°	0.0°
N1	C6	C5	C4	0.1°	0.0°
N1	C6	C5	O21	179.8°	180.0°
N1	C6	C5	N18	179.8°	180.0°
N1	C6	O21	C22	63.7°	0.0°
C6	N1	C2	H2	178.0°	180.0°
C2	N3	C4	C5	0.5°	0.0°
C2	N3	C4	N7	179.9°	180.0°
N3	C4	C5	N7	179.5°	179.9°
N3	C4	C5	C6	1.0°	0.0°
N3	C4	C5	N18	179.2°	180.0°
N3	C4	N7	C23	0.9°	0.0°
C4	N3	C2	H2	179.0°	180.0°
N3	C4	N7	HN7	120.9°	179.9°
C4	C5	C6	N18	179.7°	180.0°
C4	C5	C6	O21	179.8°	180.0°
C5	C4	N7	C23	179.6°	180.0°
C4	C5	N18	O19	66.4°	90.0°
C4	C5	N18	O20	115.3°	90.0°
C5	C4	N7	HN7	59.5°	0.1°
N7	C4	C5	C6	179.4°	180.0°
N7	C4	C5	N18	0.3°	0.0°
C4	N7	C23	HN7	120.0°	179.9°
C4	N7	C23	C8	160.5°	179.9°
C4	N7	C23	H23	79.5°	60.0°
C4	N7	C23	H23A	40.5°	60.0°
C6	C5	N18	O19	113.9°	90.0°
C6	C5	N18	O20	64.4°	90.0°
C5	C6	O21	C22	116.5°	180.0°
N18	C5	C6	O21	0.5°	0.0°
C5	N18	O19	O20	178.4°	180.0°
C6	O21	C22	H22	180.0°	60.0°
C6	O21	C22	H22A	60.0°	60.0°
C6	O21	C22	H22B	60.0°	180.0°
N7	C23	C8	C9	25.1°	90.0°
N7	C23	C8	C13	152.3°	90.2°
N7	C23	C8	H23	120.0°	120.1°
N7	C23	C8	H23A	120.0°	120.0°
N7	C23	H23	H23A	118.7°	120.0°
C9	C8	C13	C23	177.5°	179.7°
C8	C9	C10	H9	180.0°	179.9°
C8	C9	C10	C11	5.1°	0.0°
C9	C8	C13	C12	3.2°	0.1°
C8	C9	C10	H10	174.9°	179.9°
C9	C8	C13	H13	176.8°	179.9°
C9	C8	C23	H23	145.1°	30.0°
C9	C8	C23	H23A	94.9°	150.0°
C13	C8	C9	C10	3.7°	0.0°
C8	C13	C12	C11	3.9°	0.1°
C8	C13	C12	H13	180.0°	179.9°
C13	C8	C9	H9	176.3°	179.9°
C8	C13	C12	H12	176.1°	180.0°
C13	C8	C23	H23	32.3°	149.7°
C13	C8	C23	H23A	87.7°	29.7°
C23	C8	C9	C10	179.1°	179.7°
C23	C8	C13	C12	179.3°	179.6°
C8	C23	N7	HN7	40.5°	0.0°
C23	C8	C9	H9	0.9°	0.3°
C23	C8	C13	H13	0.7°	0.2°
C8	C23	H23	H23A	118.7°	119.9°
C9	C10	C11	H10	180.0°	180.0°
C9	C10	C11	C12	6.2°	0.0°
C9	C10	C11	S14	179.6°	180.0°
C10	C11	C12	S14	173.2°	180.0°
C10	C11	C12	C13	5.4°	0.1°
C10	C11	S14	O15	104.7°	156.4°
C10	C11	S14	O16	25.8°	23.6°
C10	C11	S14	N17	143.1°	90.0°
C11	C10	C9	H9	174.9°	180.0°
C10	C11	C12	H12	174.6°	179.9°
C11	C12	C13	H12	180.0°	179.8°
C12	C11	S14	O15	68.8°	23.5°
C12	C11	S14	O16	160.7°	156.4°
C12	C11	S14	N17	43.3°	90.0°
C12	C11	C10	H10	173.9°	180.0°
C11	C12	C13	H13	176.1°	180.0°
S14	C11	C12	C13	178.6°	179.9°
C11	S14	O15	O16	123.8°	122.9°
C11	S14	O15	N17	109.8°	114.1°
C11	S14	O16	N17	110.4°	114.1°
S14	C11	C10	H10	0.4°	0.0°
S14	C11	C12	H12	1.4°	0.0°
C11	S14	N17	HN17	180.0°	0.1°
C11	S14	N17	HN1A	60.0°	180.0°
O15	S14	O16	N17	123.4°	122.9°
O15	S14	N17	HN17	63.6°	113.6°
O15	S14	N17	HN1A	176.4°	66.5°
O16	S14	N17	HN17	66.8°	113.5°
O16	S14	N17	HN1A	53.2°	66.4°
S14	N17	HN17	HN1A	120.0°	179.9°
O21	C22	H22	H22A	120.0°	120.0°
O21	C22	H22	H22B	120.0°	120.0°
O21	C22	H22A	H22B	120.0°	119.9°
HN7	N7	C23	H23	160.5°	120.1°
HN7	N7	C23	H23A	79.5°	119.9°
H9	C9	C10	H10	5.1°	0.0°
H12	C12	C13	H13	3.9°	0.2°
H22	C22	H22A	H22B	120.0°	120.1°

Definition date:	2010-04-22
Last modified:	2020-06-17
Release status:	REL
Processing site:	PDBJ
Derived from:	3MHL