JHW

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C15	C14	doub	1.38Å	1.38Å	Aromatic
C15	C16	sing	1.38Å	1.38Å	Aromatic
C14	N2	sing	1.32Å	1.34Å	Aromatic
C16	C12	doub	1.40Å	1.39Å	Aromatic
N2	C13	doub	1.32Å	1.34Å	Aromatic
C12	C13	sing	1.40Å	1.39Å	Aromatic
C12	C11	sing	1.48Å	1.47Å
O	C	doub	1.22Å	1.21Å
S	C11	sing	1.76Å	1.75Å	Aromatic
S	C10	sing	1.76Å	1.71Å	Aromatic
C4	C5	sing	1.53Å	1.49Å
C4	C6	sing	1.53Å	1.49Å
C4	N1	sing	1.47Å	1.49Å
C11	N3	doub	1.29Å	1.30Å	Aromatic
C5	C6	sing	1.53Å	1.50Å
C	N1	sing	1.35Å	1.39Å
C	C1	sing	1.47Å	1.47Å
N1	C3	sing	1.36Å	1.37Å
C10	C1	doub	1.40Å	1.40Å	Aromatic
C10	C9	sing	1.40Å	1.39Å	Aromatic
N3	C9	sing	1.34Å	1.40Å	Aromatic
C1	C2	sing	1.41Å	1.41Å	Aromatic
C9	C8	doub	1.42Å	1.40Å	Aromatic
C3	N	doub	1.30Å	1.29Å
C2	N	sing	1.36Å	1.40Å
C2	C7	doub	1.40Å	1.40Å	Aromatic
C8	C7	sing	1.36Å	1.39Å	Aromatic
C4	H1	sing	1.09Å	1.10Å
C5	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
C6	H4	sing	1.09Å	1.10Å
C6	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C16	H9	sing	1.08Å	1.08Å
C15	H10	sing	1.08Å	1.08Å
C14	H11	sing	1.08Å	1.08Å
C13	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C14	C15	C16	118.2°	119.3°
C15	C14	N2	123.4°	121.1°
C14	C15	H10	120.9°	120.4°
C15	C14	H11	118.3°	119.4°
C15	C16	C12	120.0°	118.3°
C15	C16	H9	120.0°	120.8°
C16	C15	H10	120.9°	120.4°
C14	N2	C13	117.3°	121.9°
N2	C14	H11	118.3°	119.5°
C16	C12	C13	117.5°	118.9°
C16	C12	C11	121.6°	120.6°
C12	C16	H9	120.0°	120.9°
N2	C13	C12	123.6°	120.6°
N2	C13	H12	118.2°	119.7°
C13	C12	C11	120.9°	120.5°
C12	C13	H12	118.2°	119.7°
C12	C11	S	120.1°	124.9°
C12	C11	N3	124.3°	124.9°
O	C	N1	119.8°	121.3°
O	C	C1	123.7°	121.2°
C11	S	C10	88.9°	90.3°
S	C11	N3	115.6°	110.2°
S	C10	C1	127.1°	131.7°
S	C10	C9	111.4°	108.4°
C5	C4	C6	60.2°	60.0°
C5	C4	N1	118.8°	117.5°
C4	C5	C6	59.9°	60.0°
C5	C4	H1	115.5°	117.5°
C4	C5	H2	120.0°	117.6°
C4	C5	H3	120.0°	117.5°
C6	C4	N1	120.0°	117.5°
C4	C6	C5	59.9°	60.0°
C6	C4	H1	115.5°	117.5°
C4	C6	H4	120.0°	117.6°
C4	C6	H5	120.0°	117.5°
C4	N1	C	115.9°	119.7°
C4	N1	C3	123.1°	119.7°
N1	C4	H1	115.6°	115.6°
C11	N3	C9	110.8°	118.2°
C6	C5	H2	120.0°	117.5°
C6	C5	H3	120.0°	117.4°
C5	C6	H4	120.0°	117.5°
C5	C6	H5	120.1°	117.4°
N1	C	C1	116.4°	117.4°
C	N1	C3	120.4°	120.6°
C	C1	C10	123.9°	121.8°
C	C1	C2	117.6°	118.1°
N1	C3	N	126.0°	123.3°
N1	C3	H6	117.0°	118.4°
C1	C10	C9	121.5°	119.9°
C10	C1	C2	118.5°	120.1°
C10	C9	N3	113.4°	112.8°
C10	C9	C8	119.5°	118.7°
N3	C9	C8	127.1°	128.4°
C1	C2	N	122.2°	119.1°
C1	C2	C7	119.7°	119.3°
C9	C8	C7	119.8°	121.5°
C9	C8	H8	120.1°	119.3°
C3	N	C2	117.1°	121.6°
N	C3	H6	117.0°	118.4°
N	C2	C7	118.1°	121.7°
C2	C7	C8	121.0°	120.5°
C2	C7	H7	119.5°	119.8°
C8	C7	H7	119.5°	119.7°
C7	C8	H8	120.1°	119.2°
H2	C5	H3	109.5°	115.5°
H4	C6	H5	109.4°	115.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C14	C15	C16	H10	180.0°	180.0°
C15	C14	N2	H11	180.0°	179.9°
C14	C15	C16	C12	0.2°	0.0°
C15	C14	N2	C13	0.3°	0.0°
C14	C15	C16	H9	179.8°	180.0°
C16	C15	C14	N2	0.0°	0.0°
C15	C16	C12	H9	180.0°	180.0°
C15	C16	C12	C13	0.1°	0.0°
C15	C16	C12	C11	178.6°	179.7°
C16	C15	C14	H11	180.0°	180.0°
C14	N2	C13	C12	0.5°	0.0°
N2	C14	C15	H10	180.0°	180.0°
C14	N2	C13	H12	179.5°	179.7°
C16	C12	C13	N2	0.3°	0.1°
C16	C12	C13	C11	178.7°	179.8°
C16	C12	C11	S	21.0°	179.5°
C16	C12	C11	N3	160.1°	0.3°
C12	C16	C15	H10	179.8°	180.0°
C16	C12	C13	H12	179.7°	179.7°
N2	C13	C12	H12	180.0°	179.7°
N2	C13	C12	C11	179.0°	179.7°
C13	N2	C14	H11	179.7°	180.0°
C13	C12	C11	S	157.7°	0.7°
C13	C12	C11	N3	21.2°	180.0°
C13	C12	C16	H9	179.9°	180.0°
C12	C11	S	N3	179.0°	179.4°
C12	C11	S	C10	179.0°	179.7°
C12	C11	N3	C9	178.7°	180.0°
C11	C12	C16	H9	1.4°	0.3°
C11	C12	C13	H12	1.0°	0.0°
O	C	N1	C4	16.9°	0.2°
O	C	N1	C1	176.9°	179.9°
O	C	N1	C3	171.4°	180.0°
O	C	C1	C10	7.6°	0.0°
O	C	C1	C2	174.6°	179.5°
C11	S	C10	C1	179.1°	179.2°
C11	S	C10	C9	0.2°	0.1°
S	C11	N3	C9	0.3°	0.6°
C10	S	C11	N3	0.1°	0.3°
S	C10	C1	C	1.6°	0.0°
S	C10	C1	C9	179.2°	179.0°
S	C10	C9	N3	0.4°	0.4°
S	C10	C1	C2	179.3°	179.5°
S	C10	C9	C8	180.0°	179.8°
C5	C4	C6	N1	108.1°	107.5°
C5	C4	C6	H1	106.1°	107.5°
C5	C4	N1	H1	143.9°	145.7°
C4	C5	C6	H2	109.4°	107.5°
C4	C5	C6	H3	109.4°	107.5°
C5	C4	N1	C	110.5°	120.2°
C5	C4	N1	C3	78.0°	60.0°
C4	C5	H2	H3	144.8°	145.7°
C5	C4	C6	H4	109.4°	107.5°
C5	C4	C6	H5	109.5°	107.4°
C6	C4	N1	H1	145.8°	145.6°
C6	C4	N1	C	179.2°	171.1°
C6	C4	N1	C3	7.7°	8.7°
C4	C6	H4	H5	144.8°	145.8°
C4	N1	C	C3	171.7°	179.8°
C4	N1	C	C1	166.2°	179.7°
C4	N1	C3	N	165.2°	180.0°
N1	C4	C5	H2	140.5°	145.0°
N1	C4	C5	H3	0.6°	0.0°
N1	C4	C6	H4	1.3°	0.1°
N1	C4	C6	H5	142.4°	145.0°
C4	N1	C3	H6	14.7°	0.1°
C11	N3	C9	C10	0.4°	0.7°
C11	N3	C9	C8	180.0°	180.0°
C6	C5	H2	H3	144.8°	145.6°
C5	C6	H4	H5	144.8°	145.6°
N1	C	C1	C10	175.7°	180.0°
N1	C	C1	C2	2.2°	0.5°
C	N1	C3	N	5.8°	0.2°
C	N1	C4	H1	33.4°	25.5°
C	N1	C3	H6	174.2°	179.7°
C1	C	N1	C3	5.5°	0.0°
C	C1	C10	C2	177.8°	179.5°
C	C1	C10	C9	177.7°	179.0°
C	C1	C2	N	1.4°	0.8°
C	C1	C2	C7	178.1°	179.8°
N1	C3	N	H6	180.0°	179.9°
N1	C3	N	C2	2.0°	0.0°
C3	N1	C4	H1	138.1°	154.3°
C1	C10	C9	N3	179.0°	179.6°
C1	C10	C9	C8	0.6°	1.0°
C10	C1	C2	N	179.3°	179.7°
C10	C1	C2	C7	0.1°	0.3°
C10	C9	N3	C8	179.6°	179.3°
C9	C10	C1	C2	0.1°	0.5°
C10	C9	C8	C7	0.9°	0.8°
C10	C9	C8	H8	179.2°	179.2°
N3	C9	C8	C7	178.7°	179.9°
N3	C9	C8	H8	1.3°	0.1°
C1	C2	N	C3	1.6°	0.5°
C1	C2	N	C7	179.5°	179.5°
C1	C2	C7	C8	0.1°	0.5°
C1	C2	C7	H7	179.9°	179.5°
C9	C8	C7	C2	0.6°	0.0°
C9	C8	C7	H8	180.0°	180.0°
C9	C8	C7	H7	179.4°	180.0°
C3	N	C2	C7	177.9°	180.0°
N	C2	C7	C8	179.6°	179.9°
C2	N	C3	H6	178.0°	180.0°
N	C2	C7	H7	0.4°	0.0°
C2	C7	C8	H7	180.0°	180.0°
C2	C7	C8	H8	179.4°	180.0°
H1	C4	C5	H2	3.4°	0.0°
H1	C4	C5	H3	144.5°	145.1°
H1	C4	C6	H4	144.5°	145.1°
H1	C4	C6	H5	3.4°	0.1°
H2	C5	C6	H4	141.1°	144.9°
H2	C5	C6	H5	0.0°	0.1°
H3	C5	C6	H4	0.0°	0.0°
H3	C5	C6	H5	141.1°	145.0°
H7	C7	C8	H8	0.6°	0.0°
H9	C16	C15	H10	0.2°	0.0°
H10	C15	C14	H11	0.0°	0.1°

Release date:	2020-03-18
Definition date:	2019-02-27
Last modified:	2020-03-13
Release status:	REL
Processing site:	RCSB
Derived from:	6QU2