S8J

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C10	N3	sing	1.46Å	1.42Å
N3	N2	sing	1.29Å	1.34Å	Aromatic
N3	N4	sing	1.40Å	1.36Å	Aromatic
N2	N1	doub	1.28Å	1.27Å	Aromatic
N1	C9	sing	1.33Å	1.43Å	Aromatic
N4	C9	doub	1.32Å	1.37Å	Aromatic
C9	N	sing	1.40Å	1.38Å
C4	C5	doub	1.38Å	1.40Å	Aromatic
C4	C3	sing	1.38Å	1.39Å	Aromatic
C5	C6	sing	1.40Å	1.40Å	Aromatic
N	C8	sing	1.35Å	1.42Å
C3	C2	doub	1.39Å	1.41Å	Aromatic
C6	C8	sing	1.48Å	1.49Å
C6	C7	doub	1.40Å	1.39Å	Aromatic
C8	O1	doub	1.22Å	1.21Å
C2	C7	sing	1.38Å	1.40Å	Aromatic
C2	O	sing	1.36Å	1.36Å
O	C1	sing	1.43Å	1.42Å
C1	C	sing	1.53Å	1.52Å
C4	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.08Å	1.08Å
C10	H4	sing	1.09Å	1.10Å
C10	H5	sing	1.09Å	1.10Å
C10	H6	sing	1.09Å	1.10Å
N	H7	sing	0.97Å	1.00Å
C	H8	sing	1.09Å	1.10Å
C	H9	sing	1.09Å	1.10Å
C	H10	sing	1.09Å	1.10Å
C1	H11	sing	1.09Å	1.10Å
C1	H12	sing	1.09Å	1.10Å
C3	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C10	N3	N2	123.2°	126.5°
C10	N3	N4	122.1°	126.5°
N3	C10	H4	109.5°	109.5°
N3	C10	H5	109.5°	109.5°
N3	C10	H6	109.5°	109.4°
N2	N3	N4	114.6°	107.0°
N3	N2	N1	107.7°	109.7°
N3	N4	C9	100.5°	105.9°
N2	N1	C9	107.3°	109.9°
N1	C9	N4	109.9°	107.5°
N1	C9	N	125.7°	126.2°
N4	C9	N	124.2°	126.3°
C9	N	C8	127.1°	120.0°
C9	N	H7	116.4°	119.9°
C5	C4	C3	120.3°	120.2°
C4	C5	C6	120.2°	119.9°
C5	C4	H1	119.8°	119.9°
C4	C5	H2	119.9°	120.0°
C4	C3	C2	118.3°	120.2°
C3	C4	H1	119.8°	119.9°
C4	C3	H13	120.8°	119.9°
C5	C6	C8	123.3°	120.1°
C5	C6	C7	120.8°	119.8°
C6	C5	H2	119.9°	120.0°
N	C8	C6	120.3°	120.0°
N	C8	O1	120.0°	120.0°
C8	N	H7	116.4°	120.0°
C3	C2	C7	122.3°	120.0°
C3	C2	O	117.0°	120.0°
C2	C3	H13	120.8°	119.9°
C8	C6	C7	115.6°	120.1°
C6	C8	O1	119.6°	120.0°
C6	C7	C2	118.0°	119.8°
C6	C7	H3	121.0°	120.1°
C7	C2	O	120.6°	120.0°
C2	C7	H3	121.0°	120.1°
C2	O	C1	112.0°	117.0°
O	C1	C	105.0°	109.5°
O	C1	H11	110.6°	109.5°
O	C1	H12	110.6°	109.5°
C1	C	H8	109.5°	109.5°
C1	C	H9	109.5°	109.5°
C1	C	H10	109.4°	109.5°
C	C1	H11	110.6°	109.5°
C	C1	H12	110.6°	109.5°
H4	C10	H5	109.4°	109.5°
H4	C10	H6	109.4°	109.5°
H5	C10	H6	109.5°	109.4°
H8	C	H9	109.5°	109.5°
H8	C	H10	109.5°	109.4°
H9	C	H10	109.5°	109.5°
H11	C1	H12	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C10	N3	N2	N4	177.8°	180.0°
C10	N3	N2	N1	177.3°	180.0°
C10	N3	N4	C9	176.4°	180.0°
N3	C10	H4	H5	120.0°	120.0°
N3	C10	H4	H6	120.0°	120.0°
N3	C10	H5	H6	120.0°	119.9°
N3	N2	N1	C9	0.7°	0.0°
N2	N3	N4	C9	1.5°	0.1°
N2	N3	C10	H4	0.0°	90.0°
N2	N3	C10	H5	120.0°	150.0°
N2	N3	C10	H6	120.0°	30.1°
N4	N3	N2	N1	0.5°	0.0°
N3	N4	C9	N1	1.8°	0.1°
N3	N4	C9	N	172.6°	180.0°
N4	N3	C10	H4	177.7°	90.0°
N4	N3	C10	H5	62.3°	30.1°
N4	N3	C10	H6	57.7°	150.0°
N2	N1	C9	N4	1.6°	0.0°
N2	N1	C9	N	172.7°	180.0°
N1	C9	N4	N	174.4°	180.0°
N1	C9	N	C8	8.3°	0.0°
N1	C9	N	H7	171.7°	180.0°
N4	C9	N	C8	178.2°	179.9°
N4	C9	N	H7	1.8°	0.1°
C9	N	C8	H7	180.0°	180.0°
C9	N	C8	C6	2.9°	180.0°
C9	N	C8	O1	175.5°	0.0°
C5	C4	C3	H1	180.0°	179.8°
C4	C5	C6	H2	180.0°	180.0°
C5	C4	C3	C2	0.5°	0.0°
C4	C5	C6	C8	171.9°	180.0°
C4	C5	C6	C7	1.3°	0.0°
C5	C4	C3	H13	179.5°	180.0°
C3	C4	C5	C6	0.2°	0.0°
C4	C3	C2	H13	180.0°	180.0°
C4	C3	C2	C7	0.6°	0.0°
C4	C3	C2	O	175.4°	180.0°
C3	C4	C5	H2	179.9°	180.0°
C5	C6	C8	N	68.5°	0.0°
C5	C6	C8	C7	173.5°	180.0°
C5	C6	C8	O1	109.8°	180.0°
C5	C6	C7	C2	2.3°	0.0°
C6	C5	C4	H1	179.8°	179.8°
C5	C6	C7	H3	177.7°	180.0°
N	C8	C6	O1	178.4°	180.0°
N	C8	C6	C7	118.0°	180.0°
C3	C2	C7	C6	2.0°	0.0°
C3	C2	C7	O	175.8°	180.0°
C3	C2	O	C1	97.7°	0.0°
C2	C3	C4	H1	179.5°	179.8°
C3	C2	C7	H3	178.0°	180.0°
C8	C6	C7	C2	171.3°	180.0°
C8	C6	C5	H2	8.2°	0.0°
C8	C6	C7	H3	8.7°	0.0°
C6	C8	N	H7	177.2°	0.0°
C7	C6	C8	O1	63.6°	0.0°
C6	C7	C2	H3	180.0°	180.0°
C6	C7	C2	O	173.8°	180.0°
C7	C6	C5	H2	178.7°	180.0°
O1	C8	N	H7	4.5°	180.0°
C7	C2	O	C1	78.4°	180.0°
C7	C2	C3	H13	179.4°	180.0°
C2	O	C1	C	172.8°	180.0°
O	C2	C7	H3	6.2°	0.0°
C2	O	C1	H11	53.5°	60.0°
C2	O	C1	H12	68.0°	60.0°
O	C2	C3	H13	4.6°	0.0°
O	C1	C	H11	119.3°	120.0°
O	C1	C	H12	119.3°	120.0°
O	C1	C	H8	180.0°	60.0°
O	C1	C	H9	60.0°	180.0°
O	C1	C	H10	60.0°	60.0°
O	C1	H11	H12	122.1°	120.0°
C1	C	H8	H9	120.0°	120.0°
C1	C	H8	H10	120.0°	120.0°
C1	C	H9	H10	120.0°	120.0°
C	C1	H11	H12	122.1°	120.0°
H1	C4	C5	H2	0.2°	0.2°
H1	C4	C3	H13	0.5°	0.2°
H4	C10	H5	H6	119.9°	120.0°
H8	C	H9	H10	120.0°	120.0°
H8	C	C1	H11	60.7°	180.0°
H8	C	C1	H12	60.7°	60.0°
H9	C	C1	H11	179.3°	60.0°
H9	C	C1	H12	59.3°	60.0°
H10	C	C1	H11	59.3°	60.0°
H10	C	C1	H12	179.3°	180.0°

Release date:	2020-04-22
Definition date:	2020-03-05
Last modified:	2020-04-17
Release status:	REL
Processing site:	RCSB
Derived from:	5R8N