9IV

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C3	C2	doub	1.38Å	1.38Å	Aromatic
C3	C4	sing	1.38Å	1.39Å	Aromatic
C2	C1	sing	1.38Å	1.38Å	Aromatic
C4	C5	doub	1.39Å	1.39Å	Aromatic
C1	C	doub	1.38Å	1.39Å	Aromatic
C5	C	sing	1.39Å	1.39Å	Aromatic
C5	O	sing	1.36Å	1.39Å
C	CL	sing	1.74Å	1.74Å
O	C6	sing	1.36Å	1.40Å
C17	C6	doub	1.39Å	1.39Å	Aromatic
C17	C16	sing	1.38Å	1.38Å	Aromatic
C6	C7	sing	1.39Å	1.39Å	Aromatic
C16	C9	doub	1.39Å	1.40Å	Aromatic
C7	C8	doub	1.38Å	1.38Å	Aromatic
C9	C8	sing	1.39Å	1.39Å	Aromatic
C9	N	sing	1.40Å	1.41Å
N1	C11	doub	1.32Å	1.34Å	Aromatic
N1	C10	sing	1.33Å	1.35Å	Aromatic
C11	N2	sing	1.32Å	1.34Å	Aromatic
N	C10	sing	1.38Å	1.37Å
C10	C15	doub	1.40Å	1.43Å	Aromatic
N2	C12	doub	1.33Å	1.34Å	Aromatic
C15	C12	sing	1.41Å	1.41Å	Aromatic
C15	C14	sing	1.46Å	1.43Å	Aromatic
C12	N3	sing	1.37Å	1.37Å	Aromatic
C14	C13	doub	1.34Å	1.36Å	Aromatic
N3	C13	sing	1.37Å	1.38Å	Aromatic
C2	H1	sing	1.08Å	1.08Å
N3	H2	sing	0.97Å	1.00Å
C4	H3	sing	1.08Å	1.08Å
C3	H4	sing	1.08Å	1.08Å
C1	H5	sing	1.08Å	1.08Å
C17	H6	sing	1.08Å	1.08Å
C16	H7	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C7	H9	sing	1.08Å	1.08Å
N	H10	sing	0.97Å	1.00Å
C14	H11	sing	1.08Å	1.08Å
C13	H12	sing	1.08Å	1.08Å
C11	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C3	C4	120.5°	120.0°
C3	C2	C1	120.3°	120.1°
C3	C2	H1	119.9°	119.9°
C2	C3	H4	119.8°	119.9°
C3	C4	C5	119.6°	120.0°
C3	C4	H3	120.2°	120.0°
C4	C3	H4	119.8°	120.0°
C2	C1	C	119.4°	120.0°
C1	C2	H1	119.8°	119.9°
C2	C1	H5	120.3°	120.0°
C4	C5	C	119.5°	119.9°
C4	C5	O	121.6°	120.1°
C5	C4	H3	120.2°	120.0°
C1	C	C5	120.6°	119.9°
C1	C	CL	119.6°	120.0°
C	C1	H5	120.3°	120.0°
C	C5	O	118.5°	120.1°
C5	C	CL	119.7°	120.0°
C5	O	C6	121.3°	118.0°
O	C6	C17	122.8°	119.9°
O	C6	C7	116.9°	120.0°
C6	C17	C16	119.7°	120.0°
C17	C6	C7	120.2°	120.0°
C6	C17	H6	120.1°	120.0°
C17	C16	C9	120.3°	120.0°
C16	C17	H6	120.2°	120.0°
C17	C16	H7	119.9°	120.0°
C6	C7	C8	120.0°	120.0°
C6	C7	H9	120.0°	119.9°
C16	C9	C8	119.4°	120.0°
C16	C9	N	121.9°	120.0°
C9	C16	H7	119.9°	120.0°
C7	C8	C9	120.4°	120.0°
C7	C8	H8	119.8°	120.0°
C8	C7	H9	120.0°	120.1°
C8	C9	N	118.5°	120.0°
C9	C8	H8	119.8°	120.0°
C9	N	C10	128.8°	120.0°
C9	N	H10	115.6°	120.0°
C11	N1	C10	116.8°	121.0°
N1	C11	N2	128.8°	122.7°
N1	C11	H13	115.6°	118.6°
N1	C10	N	118.9°	120.8°
N1	C10	C15	120.9°	118.3°
C11	N2	C12	113.1°	120.7°
N2	C11	H13	115.6°	118.7°
N	C10	C15	120.2°	120.9°
C10	N	H10	115.6°	120.0°
C10	C15	C12	114.6°	118.7°
C10	C15	C14	137.7°	135.1°
N2	C12	C15	125.7°	118.6°
N2	C12	N3	125.7°	134.3°
C12	C15	C14	106.8°	106.2°
C15	C12	N3	108.3°	107.1°
C15	C14	C13	106.6°	106.8°
C15	C14	H11	126.7°	126.6°
C12	N3	C13	108.0°	110.0°
C12	N3	H2	126.0°	125.0°
C14	C13	N3	110.2°	109.8°
C13	C14	H11	126.7°	126.6°
C14	C13	H12	124.9°	125.1°
C13	N3	H2	126.0°	124.9°
N3	C13	H12	124.9°	125.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C3	C4	H4	180.0°	179.9°
C3	C2	C1	H1	180.0°	179.8°
C2	C3	C4	C5	0.8°	0.1°
C3	C2	C1	C	0.5°	0.2°
C2	C3	C4	H3	179.2°	179.8°
C3	C2	C1	H5	179.5°	179.7°
C4	C3	C2	C1	1.9°	0.1°
C3	C4	C5	H3	180.0°	179.8°
C3	C4	C5	C	1.7°	0.2°
C3	C4	C5	O	170.9°	179.8°
C4	C3	C2	H1	178.1°	179.7°
C2	C1	C	H5	180.0°	180.0°
C2	C1	C	C5	2.0°	0.5°
C2	C1	C	CL	174.9°	180.0°
C1	C2	C3	H4	178.1°	180.0°
C4	C5	C	C1	3.1°	0.5°
C4	C5	C	O	172.8°	180.0°
C4	C5	C	CL	173.8°	180.0°
C4	C5	O	C6	100.1°	1.5°
C5	C4	C3	H4	179.2°	180.0°
C1	C	C5	CL	176.9°	179.5°
C1	C	C5	O	169.7°	179.5°
C	C1	C2	H1	179.5°	180.0°
C	C5	O	C6	87.3°	178.4°
C	C5	C4	H3	178.3°	179.9°
C5	C	C1	H5	178.0°	179.5°
O	C5	C	CL	13.4°	0.0°
C5	O	C6	C17	2.9°	84.8°
C5	O	C6	C7	173.1°	95.5°
O	C5	C4	H3	9.1°	0.0°
CL	C	C1	H5	5.1°	0.0°
O	C6	C17	C7	175.9°	179.7°
O	C6	C17	C16	173.3°	179.7°
O	C6	C7	C8	174.1°	179.7°
O	C6	C17	H6	6.8°	0.3°
O	C6	C7	H9	5.9°	0.0°
C6	C17	C16	H6	180.0°	180.0°
C6	C17	C16	C9	0.6°	0.0°
C17	C6	C7	C8	2.0°	0.0°
C6	C17	C16	H7	179.4°	180.0°
C17	C6	C7	H9	178.0°	179.7°
C16	C17	C6	C7	2.6°	0.0°
C17	C16	C9	H7	180.0°	180.0°
C17	C16	C9	C8	2.0°	0.0°
C17	C16	C9	N	172.6°	180.0°
C6	C7	C8	H9	180.0°	179.7°
C6	C7	C8	C9	0.6°	0.0°
C7	C6	C17	H6	177.4°	180.0°
C6	C7	C8	H8	179.4°	180.0°
C16	C9	C8	C7	2.6°	0.1°
C16	C9	C8	N	174.8°	179.9°
C16	C9	N	C10	119.3°	34.2°
C9	C16	C17	H6	179.4°	180.0°
C16	C9	C8	H8	177.4°	180.0°
C16	C9	N	H10	60.7°	145.8°
C7	C8	C9	H8	180.0°	180.0°
C7	C8	C9	N	172.2°	180.0°
C8	C9	N	C10	55.4°	145.7°
C8	C9	C16	H7	178.0°	180.0°
C9	C8	C7	H9	179.4°	179.8°
C8	C9	N	H10	124.6°	34.3°
C9	N	C10	N1	9.1°	6.0°
C9	N	C10	H10	180.0°	180.0°
C9	N	C10	C15	171.7°	174.0°
N	C9	C16	H7	7.4°	0.0°
N	C9	C8	H8	7.8°	0.0°
N1	C11	N2	H13	180.0°	180.0°
C11	N1	C10	N	179.1°	180.0°
C11	N1	C10	C15	0.1°	0.0°
N1	C11	N2	C12	0.4°	0.1°
C10	N1	C11	N2	0.0°	0.1°
N1	C10	N	C15	179.2°	180.0°
N1	C10	C15	C12	0.5°	0.0°
N1	C10	C15	C14	168.1°	180.0°
N1	C10	N	H10	170.9°	174.0°
C10	N1	C11	H13	180.0°	180.0°
C11	N2	C12	C15	0.8°	0.1°
C11	N2	C12	N3	172.9°	179.9°
N	C10	C15	C12	178.7°	180.0°
N	C10	C15	C14	11.1°	0.1°
C10	C15	C12	N2	0.9°	0.0°
C10	C15	C12	C14	171.3°	179.9°
C10	C15	C12	N3	173.8°	180.0°
C10	C15	C14	C13	169.9°	180.0°
C15	C10	N	H10	8.3°	6.0°
C10	C15	C14	H11	10.1°	0.1°
N2	C12	C15	N3	174.7°	180.0°
N2	C12	C15	C14	172.2°	179.9°
N2	C12	N3	C13	172.4°	180.0°
N2	C12	N3	H2	7.6°	0.1°
C12	N2	C11	H13	179.6°	179.9°
C12	C15	C14	C13	1.7°	0.1°
C15	C12	N3	C13	2.3°	0.0°
C15	C12	N3	H2	177.7°	180.0°
C12	C15	C14	H11	178.4°	180.0°
C14	C15	C12	N3	2.5°	0.0°
C15	C14	C13	H11	180.0°	179.9°
C15	C14	C13	N3	0.3°	0.1°
C15	C14	C13	H12	179.7°	180.0°
C12	N3	C13	C14	1.3°	0.1°
C12	N3	C13	H2	180.0°	179.9°
C12	N3	C13	H12	178.7°	180.0°
C14	C13	N3	H12	180.0°	179.9°
C14	C13	N3	H2	178.8°	180.0°
N3	C13	C14	H11	179.7°	180.0°
H1	C2	C3	H4	1.9°	0.2°
H1	C2	C1	H5	0.5°	0.0°
H2	N3	C13	H12	1.2°	0.1°
H3	C4	C3	H4	0.8°	0.2°
H6	C17	C16	H7	0.6°	0.0°
H8	C8	C7	H9	0.6°	0.3°
H11	C14	C13	H12	0.3°	0.1°

Release date:	2022-03-09
Definition date:	2021-11-12
Last modified:	2022-08-22
Release status:	REL
Processing site:	PDBE
Derived from:	7Q8V