7Q8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C6	sing	0.00Å	1.40Å	Aromatic
C1	C7	doub	0.00Å	1.40Å	Aromatic
C1	C5	sing	0.00Å	1.38Å	Aromatic
C6	N1	doub	0.00Å	1.42Å	Aromatic
C6	C2	sing	0.00Å	1.39Å	Aromatic
C7	C8	sing	0.00Å	1.38Å	Aromatic
C8	C9	doub	0.00Å	1.38Å	Aromatic
C9	N1	sing	0.00Å	1.40Å	Aromatic
C9	C10	sing	0.00Å	1.47Å
C10	N2	doub	0.00Å	1.27Å
N2	N3	sing	0.00Å	1.42Å
N2	IN1	sing	0.00Å	2.34Å
N3	C13	doub	0.00Å	1.28Å
C13	S1	sing	0.00Å	1.60Å
C13	N4	sing	0.00Å	1.37Å
N4	C16	sing	0.00Å	1.48Å
N4	C17	sing	0.00Å	1.47Å
C2	C3	doub	0.00Å	1.39Å	Aromatic
C3	C4	sing	0.00Å	1.40Å	Aromatic
C4	C5	doub	0.00Å	1.39Å	Aromatic
IN1	CL1	sing	0.00Å	2.83Å
C7	H1	sing	0.00Å	1.08Å
C8	H2	sing	0.00Å	1.08Å
C10	H3	sing	0.00Å	1.08Å
C16	H6	sing	0.00Å	1.10Å
C16	H7	sing	0.00Å	1.10Å
C16	H8	sing	0.00Å	1.10Å
C17	H9	sing	0.00Å	1.10Å
C17	H10	sing	0.00Å	1.10Å
C17	H11	sing	0.00Å	1.10Å
C2	H12	sing	0.00Å	1.08Å
C3	H13	sing	0.00Å	1.08Å
C4	H14	sing	0.00Å	1.08Å
C5	H15	sing	0.00Å	1.08Å
S1	IN1	sing	0.00Å	2.60Å
N1	IN1	sing	0.00Å	2.44Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C6	C1	C7	120.1°	90.0°
C6	C1	C5	120.7°	90.0°
C1	C6	N1	119.1°	90.0°
C1	C6	C2	118.7°	90.0°
C7	C1	C5	119.2°	90.0°
C1	C7	C8	121.2°	90.0°
C1	C7	H1	119.4°	90.0°
C1	C5	C4	120.5°	90.0°
C1	C5	H15	119.8°	90.0°
N1	C6	C2	122.2°	90.0°
C6	N1	C9	118.6°	90.0°
C6	N1	IN1	126.5°	90.0°
C6	C2	C3	120.9°	90.0°
C6	C2	H12	119.5°	90.0°
C7	C8	C9	118.8°	90.0°
C8	C7	H1	119.4°	90.0°
C7	C8	H2	120.6°	90.0°
C8	C9	N1	122.1°	90.0°
C8	C9	C10	121.5°	90.0°
C9	C8	H2	120.6°	90.0°
N1	C9	C10	116.4°	90.0°
C9	N1	IN1	114.9°	90.0°
C9	C10	N2	117.0°	90.0°
C9	C10	H3	121.5°	90.0°
C10	N2	N3	122.6°	90.0°
C10	N2	IN1	122.8°	90.0°
N2	C10	H3	121.5°	90.0°
N3	N2	IN1	114.5°	90.0°
N2	N3	C13	117.6°	90.0°
N2	IN1	CL1	108.9°	90.0°
N2	IN1	S1	64.7°	90.0°
N2	IN1	N1	68.0°	90.0°
N3	C13	S1	114.4°	90.0°
N3	C13	N4	118.5°	90.0°
S1	C13	N4	127.0°	90.0°
C13	S1	IN1	97.6°	90.0°
C13	N4	C16	125.5°	90.0°
C13	N4	C17	119.9°	90.0°
C16	N4	C17	114.7°	90.0°
N4	C16	H6	109.5°	90.0°
N4	C16	H7	109.5°	90.0°
N4	C16	H8	109.5°	90.0°
N4	C17	H9	109.5°	90.0°
N4	C17	H10	109.5°	90.0°
N4	C17	H11	109.5°	90.0°
C2	C3	C4	119.8°	90.0°
C3	C2	H12	119.5°	90.0°
C2	C3	H13	120.1°	90.0°
C3	C4	C5	119.5°	90.0°
C4	C3	H13	120.1°	90.0°
C3	C4	H14	120.3°	90.0°
C5	C4	H14	120.3°	90.0°
C4	C5	H15	119.8°	90.0°
CL1	IN1	S1	66.1°	90.0°
CL1	IN1	N1	176.9°	90.0°
H6	C16	H7	109.5°	90.0°
H6	C16	H8	109.4°	90.0°
H7	C16	H8	109.5°	90.0°
H9	C17	H10	109.5°	90.0°
H9	C17	H11	109.4°	90.0°
H10	C17	H11	109.5°	90.0°
S1	IN1	N1	111.3°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C6	C1	C7	C5	176.9°	90.0°
C1	C6	N1	C2	178.8°	90.0°
C6	C1	C7	C8	3.9°	90.0°
C1	C6	N1	C9	0.3°	90.0°
C1	C6	C2	C3	0.4°	90.0°
C6	C1	C5	C4	0.7°	90.0°
C6	C1	C7	H1	176.1°	90.0°
C1	C6	C2	H12	179.6°	90.0°
C6	C1	C5	H15	179.3°	90.0°
C1	C6	N1	IN1	179.5°	90.0°
C7	C1	C6	N1	1.9°	90.0°
C7	C1	C6	C2	176.9°	90.0°
C1	C7	C8	H1	180.0°	90.0°
C1	C7	C8	C9	3.6°	90.0°
C7	C1	C5	C4	177.6°	90.0°
C1	C7	C8	H2	176.4°	90.0°
C7	C1	C5	H15	2.4°	90.0°
C5	C1	C6	N1	178.8°	90.0°
C5	C1	C6	C2	0.1°	90.0°
C5	C1	C7	C8	179.2°	90.0°
C1	C5	C4	C3	0.9°	90.0°
C1	C5	C4	H15	180.0°	90.0°
C5	C1	C7	H1	0.8°	90.0°
C1	C5	C4	H14	179.1°	90.0°
C6	N1	C9	C8	0.7°	90.0°
C6	N1	C9	IN1	179.9°	90.0°
C6	N1	C9	C10	178.8°	90.0°
C6	N1	IN1	N2	175.9°	90.0°
N1	C6	C2	C3	179.1°	90.0°
C6	N1	IN1	CL1	161.5°	90.0°
N1	C6	C2	H12	0.9°	90.0°
C6	N1	IN1	S1	126.6°	90.0°
C2	C6	N1	C9	179.1°	90.0°
C6	C2	C3	H12	180.0°	90.0°
C6	C2	C3	C4	0.2°	90.0°
C6	C2	C3	H13	179.8°	90.0°
C2	C6	N1	IN1	0.8°	90.0°
C7	C8	C9	H2	180.0°	90.0°
C7	C8	C9	N1	1.3°	90.0°
C7	C8	C9	C10	179.3°	90.0°
C8	C9	N1	C10	179.5°	90.0°
C8	C9	C10	N2	174.0°	90.0°
C9	C8	C7	H1	176.4°	90.0°
C8	C9	C10	H3	6.0°	90.0°
C8	C9	N1	IN1	179.2°	90.0°
N1	C9	C10	N2	5.5°	90.0°
C9	N1	IN1	N2	4.3°	90.0°
C9	N1	IN1	CL1	18.6°	90.0°
N1	C9	C8	H2	178.7°	90.0°
N1	C9	C10	H3	174.5°	90.0°
C9	N1	IN1	S1	53.6°	90.0°
C9	C10	N2	H3	180.0°	90.0°
C9	C10	N2	N3	167.0°	90.0°
C9	C10	N2	IN1	10.4°	90.0°
C10	C9	C8	H2	0.7°	90.0°
C10	C9	N1	IN1	1.3°	90.0°
C10	N2	N3	IN1	177.6°	90.0°
C10	N2	N3	C13	149.9°	90.0°
C10	N2	IN1	CL1	172.7°	90.0°
C10	N2	IN1	S1	136.7°	90.0°
C10	N2	IN1	N1	8.1°	90.0°
N2	N3	C13	S1	20.3°	90.0°
N2	N3	C13	N4	157.4°	90.0°
N3	N2	IN1	CL1	9.7°	90.0°
N3	N2	C10	H3	13.0°	90.0°
N3	N2	IN1	S1	40.9°	90.0°
N3	N2	IN1	N1	169.5°	90.0°
IN1	N2	N3	C13	27.6°	90.0°
N2	IN1	S1	C13	42.6°	90.0°
N2	IN1	CL1	S1	49.8°	90.0°
N2	IN1	CL1	N1	14.1°	90.0°
IN1	N2	C10	H3	169.6°	90.0°
N2	IN1	S1	N1	51.1°	90.0°
N3	C13	S1	N4	177.4°	90.0°
N3	C13	N4	C16	140.5°	90.0°
N3	C13	N4	C17	38.1°	90.0°
N3	C13	S1	IN1	49.5°	90.0°
S1	C13	N4	C16	36.9°	90.0°
S1	C13	N4	C17	144.6°	90.0°
C13	S1	IN1	CL1	84.3°	90.0°
C13	S1	IN1	N1	93.7°	90.0°
C13	N4	C16	C17	178.6°	90.0°
C13	N4	C16	H6	180.0°	90.0°
C13	N4	C16	H7	60.0°	90.0°
C13	N4	C16	H8	60.0°	90.0°
C13	N4	C17	H9	180.0°	90.0°
C13	N4	C17	H10	60.0°	90.0°
C13	N4	C17	H11	60.0°	90.0°
N4	C13	S1	IN1	127.9°	90.0°
N4	C16	H6	H7	120.0°	90.0°
N4	C16	H6	H8	120.0°	90.0°
N4	C16	H7	H8	120.0°	90.0°
C16	N4	C17	H9	1.3°	90.0°
C16	N4	C17	H10	121.3°	90.0°
C16	N4	C17	H11	118.7°	90.0°
C17	N4	C16	H6	1.4°	90.0°
C17	N4	C16	H7	118.7°	90.0°
C17	N4	C16	H8	121.4°	90.0°
N4	C17	H9	H10	120.0°	90.0°
N4	C17	H9	H11	120.0°	90.0°
N4	C17	H10	H11	120.0°	90.0°
C2	C3	C4	H13	180.0°	90.0°
C2	C3	C4	C5	0.5°	90.0°
C2	C3	C4	H14	179.5°	90.0°
C3	C4	C5	H14	180.0°	90.0°
C4	C3	C2	H12	179.8°	90.0°
C3	C4	C5	H15	179.1°	90.0°
C5	C4	C3	H13	179.5°	90.0°
CL1	IN1	S1	N1	178.0°	90.0°
H1	C7	C8	H2	3.6°	90.0°
H6	C16	H7	H8	120.0°	90.0°
H9	C17	H10	H11	120.0°	90.0°
H12	C2	C3	H13	0.2°	90.0°
H13	C3	C4	H14	0.5°	90.0°
H14	C4	C5	H15	0.9°	90.0°

Release date:	2023-02-22
Definition date:	2022-02-24
Last modified:	2023-02-17
Release status:	REL
Processing site:	PDBJ
Derived from:	7WZ9