9V4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N13	N12	sing	1.28Å	1.35Å	Aromatic
N13	N14	doub	1.29Å	1.34Å	Aromatic
N12	C11	doub	1.31Å	1.34Å	Aromatic
O9	C8	doub	1.22Å	1.19Å
O18	S7	doub	1.42Å	1.46Å
N14	N15	sing	1.41Å	1.35Å	Aromatic
C11	N15	sing	1.35Å	1.33Å	Aromatic
C11	N10	sing	1.39Å	1.45Å
O19	S7	doub	1.42Å	1.47Å
N15	C16	sing	1.46Å	1.44Å
C8	N10	sing	1.35Å	1.45Å
C8	C1	sing	1.48Å	1.53Å
S7	C17	sing	1.81Å	1.82Å
S7	C6	sing	1.76Å	1.80Å
C1	C6	doub	1.40Å	1.52Å	Aromatic
C1	C2	sing	1.40Å	1.53Å	Aromatic
C6	C5	sing	1.38Å	1.52Å	Aromatic
C2	C3	doub	1.38Å	1.53Å	Aromatic
C5	C4	doub	1.38Å	1.52Å	Aromatic
C3	C4	sing	1.38Å	1.52Å	Aromatic
C4	C20	sing	1.51Å	1.51Å
F22	C20	sing	1.40Å	1.36Å
F23	C20	sing	1.40Å	1.37Å
C20	F21	sing	1.40Å	1.36Å
C17	H1	sing	1.09Å	1.10Å
C17	H2	sing	1.09Å	1.10Å
C17	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.08Å	1.08Å
C3	H5	sing	1.08Å	1.08Å
C5	H6	sing	1.08Å	1.08Å
C16	H7	sing	1.09Å	1.10Å
C16	H8	sing	1.09Å	1.10Å
C16	H9	sing	1.09Å	1.10Å
N10	H10	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N12	N13	N14	107.8°	110.3°
N13	N12	C11	107.6°	110.5°
N13	N14	N15	107.9°	106.8°
N12	C11	N15	108.6°	107.1°
N12	C11	N10	128.2°	126.5°
O9	C8	N10	120.7°	120.0°
O9	C8	C1	120.9°	120.0°
O18	S7	O19	103.7°	121.0°
O18	S7	C17	111.9°	110.5°
O18	S7	C6	109.5°	104.3°
N14	N15	C11	108.1°	105.3°
N14	N15	C16	127.8°	127.3°
N15	C11	N10	123.1°	126.4°
C11	N15	C16	124.1°	127.4°
C11	N10	C8	120.6°	120.0°
C11	N10	H10	119.7°	120.0°
O19	S7	C17	112.8°	110.5°
O19	S7	C6	110.7°	104.3°
N15	C16	H7	109.5°	109.5°
N15	C16	H8	109.5°	109.5°
N15	C16	H9	109.5°	109.5°
N10	C8	C1	118.4°	120.0°
C8	N10	H10	119.7°	120.0°
C8	C1	C6	122.1°	120.1°
C8	C1	C2	118.2°	120.1°
C17	S7	C6	108.2°	104.5°
S7	C17	H1	109.5°	109.4°
S7	C17	H2	109.5°	109.5°
S7	C17	H3	109.5°	109.5°
S7	C6	C1	121.6°	120.1°
S7	C6	C5	117.7°	120.1°
C6	C1	C2	119.7°	119.7°
C1	C6	C5	120.7°	119.9°
C1	C2	C3	120.0°	119.8°
C1	C2	H4	120.0°	120.1°
C6	C5	C4	119.1°	120.1°
C6	C5	H6	120.4°	119.9°
C2	C3	C4	119.1°	120.2°
C3	C2	H4	120.0°	120.1°
C2	C3	H5	120.4°	119.9°
C5	C4	C3	121.3°	120.3°
C5	C4	C20	117.8°	119.8°
C4	C5	H6	120.5°	120.0°
C3	C4	C20	120.8°	119.9°
C4	C3	H5	120.4°	119.9°
C4	C20	F22	106.4°	109.5°
C4	C20	F23	107.8°	109.4°
C4	C20	F21	109.2°	109.5°
F22	C20	F23	110.2°	109.5°
F22	C20	F21	111.7°	109.5°
F23	C20	F21	111.3°	109.5°
H1	C17	H2	109.5°	109.5°
H1	C17	H3	109.4°	109.5°
H2	C17	H3	109.5°	109.5°
H7	C16	H8	109.5°	109.4°
H7	C16	H9	109.4°	109.4°
H8	C16	H9	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N12	N13	N14	N15	0.7°	0.1°
N13	N12	C11	N15	1.3°	0.0°
N13	N12	C11	N10	178.2°	180.0°
N14	N13	N12	C11	1.2°	0.1°
N13	N14	N15	C11	0.1°	0.0°
N13	N14	N15	C16	179.9°	180.0°
N12	C11	N15	N14	0.9°	0.0°
N12	C11	N15	N10	177.1°	180.0°
N12	C11	N15	C16	179.1°	180.0°
N12	C11	N10	C8	5.3°	0.0°
N12	C11	N10	H10	174.7°	179.9°
O9	C8	N10	C11	1.0°	0.0°
O9	C8	N10	C1	178.8°	179.9°
O9	C8	C1	C6	81.0°	3.7°
O9	C8	C1	C2	98.5°	176.0°
O9	C8	N10	H10	179.0°	179.9°
O18	S7	O19	C17	121.2°	131.5°
O18	S7	O19	C6	117.3°	116.8°
O18	S7	C17	C6	120.8°	111.6°
O18	S7	C6	C1	80.4°	52.6°
O18	S7	C6	C5	99.6°	127.4°
O18	S7	C17	H1	180.0°	68.6°
O18	S7	C17	H2	60.0°	171.4°
O18	S7	C17	H3	60.0°	51.3°
N14	N15	C11	C16	180.0°	180.0°
N14	N15	C11	N10	177.9°	180.0°
N14	N15	C16	H7	0.0°	90.0°
N14	N15	C16	H8	120.0°	30.0°
N14	N15	C16	H9	120.0°	150.0°
N15	C11	N10	C8	178.2°	180.0°
C11	N15	C16	H7	180.0°	90.0°
C11	N15	C16	H8	59.9°	150.0°
C11	N15	C16	H9	60.1°	30.0°
N15	C11	N10	H10	1.8°	0.0°
N10	C11	N15	C16	2.0°	0.0°
C11	N10	C8	H10	180.0°	180.0°
C11	N10	C8	C1	177.8°	180.0°
O19	S7	C17	C6	122.8°	111.7°
O19	S7	C6	C1	33.3°	179.6°
O19	S7	C6	C5	146.7°	0.4°
O19	S7	C17	H1	63.6°	154.7°
O19	S7	C17	H2	176.4°	34.7°
O19	S7	C17	H3	56.4°	85.4°
N15	C16	H7	H8	120.0°	120.0°
N15	C16	H7	H9	120.0°	120.0°
N15	C16	H8	H9	120.0°	120.0°
N10	C8	C1	C6	100.2°	176.2°
N10	C8	C1	C2	80.3°	4.1°
C8	C1	C6	S7	0.7°	0.3°
C8	C1	C6	C2	179.5°	179.7°
C8	C1	C6	C5	179.3°	179.7°
C8	C1	C2	C3	179.1°	179.7°
C8	C1	C2	H4	0.9°	0.3°
C1	C8	N10	H10	2.2°	0.0°
C17	S7	C6	C1	157.3°	63.5°
C17	S7	C6	C5	22.7°	116.5°
S7	C17	H1	H2	120.0°	119.9°
S7	C17	H1	H3	120.0°	120.0°
S7	C17	H2	H3	120.0°	120.0°
S7	C6	C1	C5	180.0°	180.0°
S7	C6	C1	C2	179.8°	180.0°
S7	C6	C5	C4	179.9°	180.0°
C6	S7	C17	H1	59.2°	43.0°
C6	S7	C17	H2	60.8°	77.0°
C6	S7	C17	H3	179.2°	163.0°
S7	C6	C5	H6	0.1°	0.0°
C6	C1	C2	C3	0.4°	0.1°
C1	C6	C5	C4	0.1°	0.1°
C6	C1	C2	H4	179.6°	180.0°
C1	C6	C5	H6	179.9°	180.0°
C2	C1	C6	C5	0.2°	0.1°
C1	C2	C3	H4	180.0°	179.9°
C1	C2	C3	C4	0.6°	0.1°
C1	C2	C3	H5	179.4°	180.0°
C6	C5	C4	H6	180.0°	180.0°
C6	C5	C4	C3	0.3°	0.0°
C6	C5	C4	C20	179.5°	180.0°
C2	C3	C4	C5	0.6°	0.0°
C2	C3	C4	H5	180.0°	180.0°
C2	C3	C4	C20	179.7°	180.0°
C5	C4	C3	C20	179.1°	180.0°
C5	C4	C20	F22	116.3°	60.0°
C5	C4	C20	F23	1.9°	60.0°
C5	C4	C20	F21	123.0°	179.9°
C5	C4	C3	H5	179.4°	180.0°
C3	C4	C20	F22	62.8°	120.0°
C3	C4	C20	F23	178.9°	120.0°
C3	C4	C20	F21	57.9°	0.0°
C4	C3	C2	H4	179.4°	180.0°
C3	C4	C5	H6	179.7°	180.0°
C4	C20	F22	F23	116.6°	120.0°
C4	C20	F22	F21	119.1°	120.0°
C4	C20	F23	F21	119.7°	120.0°
C20	C4	C3	H5	0.3°	0.0°
C20	C4	C5	H6	0.5°	0.0°
F22	C20	F23	F21	124.5°	120.1°
H1	C17	H2	H3	120.0°	120.1°
H4	C2	C3	H5	0.6°	0.0°
H7	C16	H8	H9	120.0°	120.0°

Release date:	2022-06-01
Definition date:	2022-03-14
Last modified:	2022-05-27
Release status:	REL
Processing site:	PDBJ
Derived from:	7X5X