JDR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	doub	1.33Å	1.33Å	Aromatic
N1	C6	sing	1.32Å	1.33Å	Aromatic
C2	N3	sing	1.33Å	1.33Å	Aromatic
C2	S21	sing	1.76Å	1.76Å
N3	C4	doub	1.33Å	1.33Å	Aromatic
C4	C5	sing	1.42Å	1.39Å	Aromatic
C4	N7	sing	1.38Å	1.44Å
C5	C6	doub	1.40Å	1.39Å	Aromatic
C5	C18	sing	1.46Å	1.48Å
C6	CL20	sing	1.74Å	1.73Å
N7	C23	sing	1.46Å	1.45Å
C8	C9	doub	1.38Å	1.40Å	Aromatic
C8	C13	sing	1.38Å	1.38Å	Aromatic
C8	C23	sing	1.51Å	1.49Å
C9	C10	sing	1.38Å	1.40Å	Aromatic
C10	C11	doub	1.38Å	1.40Å	Aromatic
C11	C12	sing	1.38Å	1.39Å	Aromatic
C11	S14	sing	1.76Å	1.74Å
C12	C13	doub	1.38Å	1.39Å	Aromatic
S14	O15	doub	1.42Å	1.51Å
S14	O16	doub	1.42Å	1.52Å
S14	N17	sing	1.66Å	1.72Å
C18	O19	doub	1.21Å	1.23Å
S21	C22	sing	1.81Å	1.82Å
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
C18	H18	sing	1.08Å	1.08Å
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	120.5°	121.2°
N1	C2	N3	122.2°	122.1°
N1	C2	S21	120.5°	119.0°
N1	C6	C5	119.7°	119.0°
N1	C6	CL20	118.8°	120.5°
N3	C2	S21	117.4°	118.9°
C2	N3	C4	119.8°	120.8°
C2	S21	C22	111.5°	100.0°
N3	C4	C5	120.0°	118.8°
N3	C4	N7	120.1°	120.6°
C5	C4	N7	119.9°	120.6°
C4	C5	C6	117.8°	118.1°
C4	C5	C18	121.7°	120.9°
C4	N7	C23	122.6°	120.0°
C4	N7	HN7	105.3°	120.0°
C6	C5	C18	120.6°	121.0°
C5	C6	CL20	121.5°	120.5°
C5	C18	O19	120.4°	120.0°
C5	C18	H18	119.8°	120.0°
N7	C23	C8	114.1°	109.4°
C23	N7	HN7	105.3°	120.0°
N7	C23	H23	108.0°	109.5°
N7	C23	H23A	108.0°	109.5°
C9	C8	C13	121.0°	120.0°
C9	C8	C23	124.9°	120.0°
C8	C9	C10	119.2°	120.0°
C8	C9	H9	120.4°	120.0°
C13	C8	C23	114.1°	120.0°
C8	C13	C12	119.9°	120.0°
C8	C13	H13	120.0°	120.0°
C8	C23	H23	108.0°	109.4°
C8	C23	H23A	108.0°	109.4°
C9	C10	C11	119.4°	120.0°
C10	C9	H9	120.4°	120.0°
C9	C10	H10	120.3°	120.0°
C10	C11	C12	120.5°	120.0°
C10	C11	S14	122.0°	120.0°
C11	C10	H10	120.3°	120.0°
C12	C11	S14	117.5°	120.0°
C11	C12	C13	120.0°	120.0°
C11	C12	H12	120.0°	120.0°
C11	S14	O15	108.1°	106.3°
C11	S14	O16	107.0°	106.4°
C11	S14	N17	108.1°	107.2°
C13	C12	H12	120.0°	120.0°
C12	C13	H13	120.1°	120.0°
O15	S14	O16	116.5°	123.2°
O15	S14	N17	108.0°	106.4°
O16	S14	N17	109.0°	106.4°
S14	N17	HN17	109.5°	120.0°
S14	N17	HN1A	109.5°	120.0°
O19	C18	H18	119.8°	120.0°
S21	C22	H22	109.5°	109.5°
S21	C22	H22A	109.4°	109.5°
S21	C22	H22B	109.5°	109.5°
HN17	N17	HN1A	109.5°	120.0°
H22	C22	H22A	109.5°	109.4°
H22	C22	H22B	109.5°	109.4°
H22A	C22	H22B	109.5°	109.5°
H23	C23	H23A	110.9°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C2	N3	S21	179.4°	179.9°
N1	C2	N3	C4	0.2°	0.1°
C2	N1	C6	C5	0.0°	0.0°
C2	N1	C6	CL20	179.6°	179.9°
N1	C2	S21	C22	166.5°	0.0°
C6	N1	C2	N3	0.1°	0.1°
C6	N1	C2	S21	179.3°	180.0°
N1	C6	C5	C4	0.0°	0.0°
N1	C6	C5	CL20	179.5°	180.0°
N1	C6	C5	C18	180.0°	180.0°
C2	N3	C4	C5	0.2°	0.0°
C2	N3	C4	N7	179.5°	180.0°
N3	C2	S21	C22	12.9°	180.0°
S21	C2	N3	C4	179.2°	180.0°
C2	S21	C22	H22	180.0°	180.0°
C2	S21	C22	H22A	60.0°	60.0°
C2	S21	C22	H22B	60.0°	60.0°
N3	C4	C5	N7	179.7°	180.0°
N3	C4	C5	C6	0.1°	0.0°
N3	C4	C5	C18	179.9°	180.0°
N3	C4	N7	C23	4.8°	0.0°
N3	C4	N7	HN7	124.8°	180.0°
C4	C5	C6	C18	180.0°	179.9°
C4	C5	C6	CL20	179.6°	180.0°
C5	C4	N7	C23	174.9°	180.0°
C4	C5	C18	O19	26.0°	180.0°
C5	C4	N7	HN7	54.9°	0.0°
C4	C5	C18	H18	154.0°	0.0°
N7	C4	C5	C6	179.6°	180.0°
N7	C4	C5	C18	0.4°	0.0°
C4	N7	C23	HN7	120.0°	180.0°
C4	N7	C23	C8	147.7°	180.0°
C4	N7	C23	H23	92.3°	60.0°
C4	N7	C23	H23A	27.7°	60.1°
C6	C5	C18	O19	154.0°	0.1°
C6	C5	C18	H18	26.0°	180.0°
C18	C5	C6	CL20	0.4°	0.1°
C5	C18	O19	H18	180.0°	180.0°
N7	C23	C8	C9	30.0°	90.0°
N7	C23	C8	C13	150.0°	90.3°
N7	C23	C8	H23	120.0°	120.0°
N7	C23	C8	H23A	120.0°	120.0°
N7	C23	H23	H23A	118.1°	120.1°
C9	C8	C13	C23	180.0°	179.7°
C8	C9	C10	H9	180.0°	180.0°
C8	C9	C10	C11	0.0°	0.0°
C9	C8	C13	C12	0.2°	0.0°
C8	C9	C10	H10	180.0°	180.0°
C9	C8	C13	H13	179.8°	180.0°
C9	C8	C23	H23	150.0°	30.0°
C9	C8	C23	H23A	90.0°	150.0°
C13	C8	C9	C10	0.0°	0.0°
C8	C13	C12	C11	0.4°	0.1°
C8	C13	C12	H13	180.0°	179.9°
C13	C8	C9	H9	180.0°	180.0°
C8	C13	C12	H12	179.6°	180.0°
C13	C8	C23	H23	30.0°	149.7°
C13	C8	C23	H23A	90.0°	29.7°
C23	C8	C9	C10	180.0°	179.7°
C23	C8	C13	C12	179.8°	179.7°
C8	C23	N7	HN7	27.7°	0.0°
C23	C8	C9	H9	0.0°	0.3°
C23	C8	C13	H13	0.2°	0.3°
C8	C23	H23	H23A	118.1°	120.0°
C9	C10	C11	H10	180.0°	180.0°
C9	C10	C11	C12	0.2°	0.0°
C9	C10	C11	S14	180.0°	180.0°
C10	C11	C12	S14	179.8°	180.0°
C10	C11	C12	C13	0.4°	0.1°
C10	C11	S14	O15	109.1°	156.5°
C10	C11	S14	O16	17.1°	23.5°
C10	C11	S14	N17	134.3°	90.0°
C11	C10	C9	H9	180.0°	180.0°
C10	C11	C12	H12	179.6°	180.0°
C11	C12	C13	H12	180.0°	179.9°
C12	C11	S14	O15	71.1°	23.5°
C12	C11	S14	O16	162.7°	156.4°
C12	C11	S14	N17	45.5°	90.0°
C12	C11	C10	H10	179.8°	180.0°
C11	C12	C13	H13	179.6°	180.0°
S14	C11	C12	C13	179.8°	179.9°
C11	S14	O15	O16	120.4°	122.9°
C11	S14	O15	N17	116.7°	114.1°
C11	S14	O16	N17	116.6°	114.1°
S14	C11	C10	H10	0.0°	0.0°
S14	C11	C12	H12	0.2°	0.0°
C11	S14	N17	HN17	180.0°	150.0°
C11	S14	N17	HN1A	60.0°	30.0°
O15	S14	O16	N17	122.4°	123.0°
O15	S14	N17	HN17	63.3°	36.5°
O15	S14	N17	HN1A	176.7°	143.5°
O16	S14	N17	HN17	64.1°	96.5°
O16	S14	N17	HN1A	55.9°	83.5°
S14	N17	HN17	HN1A	120.0°	180.0°
S21	C22	H22	H22A	120.0°	120.0°
S21	C22	H22	H22B	120.0°	120.0°
S21	C22	H22A	H22B	120.0°	120.1°
HN7	N7	C23	H23	147.7°	119.9°
HN7	N7	C23	H23A	92.3°	120.0°
H9	C9	C10	H10	0.0°	0.0°
H12	C12	C13	H13	0.4°	0.1°
H22	C22	H22A	H22B	120.0°	120.0°

Definition date:	2010-03-29
Last modified:	2020-06-17
Release status:	REL
Processing site:	PDBJ
Derived from:	3M5E