TJB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C01	C02	sing	1.47Å	1.52Å
C03	C02	doub	1.40Å	1.40Å	Aromatic
C03	C04	sing	1.38Å	1.38Å	Aromatic
C02	C18	sing	1.40Å	1.37Å	Aromatic
C04	C05	doub	1.39Å	1.39Å	Aromatic
C18	CL1	sing	1.74Å	1.78Å
C18	C17	doub	1.38Å	1.38Å	Aromatic
C05	C17	sing	1.39Å	1.39Å	Aromatic
C05	N06	sing	1.40Å	1.45Å
N06	C16	sing	1.37Å	1.31Å	Aromatic
N06	C07	sing	1.37Å	1.35Å	Aromatic
C16	C15	doub	1.35Å	1.36Å	Aromatic
C13	C12	doub	1.38Å	1.39Å	Aromatic
C13	C08	sing	1.40Å	1.39Å	Aromatic
C12	C11	sing	1.38Å	1.39Å	Aromatic
C07	C08	sing	1.48Å	1.53Å
C07	N14	doub	1.32Å	1.34Å	Aromatic
C08	C09	doub	1.40Å	1.39Å	Aromatic
C15	N14	sing	1.34Å	1.32Å	Aromatic
C11	C10	doub	1.38Å	1.40Å	Aromatic
C09	C10	sing	1.38Å	1.39Å	Aromatic
C01	H1	sing	1.08Å	1.08Å
C03	H4	sing	1.08Å	1.08Å
C04	H5	sing	1.08Å	1.08Å
C09	H6	sing	1.08Å	1.08Å
C10	H7	sing	1.08Å	1.08Å
C11	H8	sing	1.08Å	1.08Å
C12	H9	sing	1.08Å	1.08Å
C13	H10	sing	1.08Å	1.08Å
C15	H11	sing	1.08Å	1.08Å
C16	H12	sing	1.08Å	1.08Å
C17	H13	sing	1.08Å	1.08Å
C01	O1	doub	1.21Å	1.43Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C01	C02	C03	122.3°	120.2°
C01	C02	C18	116.5°	120.1°
C02	C01	H1	122.1°	120.0°
C02	C01	O1	115.8°	120.0°
C02	C03	C04	118.6°	120.0°
C03	C02	C18	121.2°	119.8°
C02	C03	H4	120.7°	120.0°
C03	C04	C05	119.9°	120.1°
C04	C03	H4	120.7°	120.0°
C03	C04	H5	120.0°	120.0°
C02	C18	CL1	118.5°	120.1°
C02	C18	C17	120.3°	119.9°
C04	C05	C17	120.9°	120.3°
C04	C05	N06	119.4°	119.9°
C05	C04	H5	120.0°	119.9°
CL1	C18	C17	121.2°	120.0°
C18	C17	C05	119.1°	120.0°
C18	C17	H13	120.5°	120.0°
C17	C05	N06	119.7°	119.9°
C05	C17	H13	120.5°	120.0°
C05	N06	C16	124.1°	126.5°
C05	N06	C07	127.0°	126.5°
C16	N06	C07	108.9°	106.9°
N06	C16	C15	107.6°	107.0°
N06	C16	H12	126.3°	126.5°
N06	C07	C08	128.1°	125.9°
N06	C07	N14	107.3°	108.3°
C16	C15	N14	107.9°	108.5°
C16	C15	H11	126.0°	125.8°
C15	C16	H12	126.2°	126.5°
C12	C13	C08	119.8°	119.9°
C13	C12	C11	120.6°	120.1°
C13	C12	H9	119.7°	119.9°
C12	C13	H10	120.1°	120.1°
C13	C08	C07	121.2°	120.1°
C13	C08	C09	119.8°	119.7°
C08	C13	H10	120.1°	120.1°
C12	C11	C10	119.8°	120.3°
C12	C11	H8	120.1°	119.9°
C11	C12	H9	119.7°	119.9°
C08	C07	N14	124.6°	125.9°
C07	C08	C09	118.9°	120.2°
C07	N14	C15	108.3°	109.3°
C08	C09	C10	120.7°	119.9°
C08	C09	H6	119.7°	120.0°
N14	C15	H11	126.0°	125.8°
C11	C10	C09	119.3°	120.1°
C11	C10	H7	120.4°	119.9°
C10	C11	H8	120.1°	119.8°
C10	C09	H6	119.6°	120.1°
C09	C10	H7	120.4°	119.9°
H1	C01	O1	122.1°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C01	C02	C03	C18	180.0°	179.7°
C01	C02	C03	C04	179.6°	180.0°
C01	C02	C18	CL1	0.4°	0.0°
C01	C02	C18	C17	179.9°	179.7°
C02	C01	H1	O1	180.0°	179.7°
C01	C02	C03	H4	0.4°	0.0°
C02	C03	C04	H4	180.0°	180.0°
C02	C03	C04	C05	0.5°	0.0°
C03	C02	C18	CL1	179.6°	179.7°
C03	C02	C18	C17	0.2°	0.6°
C03	C02	C01	H1	160.7°	0.3°
C02	C03	C04	H5	179.5°	180.0°
C03	C02	C01	O1	19.4°	180.0°
C04	C03	C02	C18	0.4°	0.3°
C03	C04	C05	H5	180.0°	180.0°
C03	C04	C05	C17	0.3°	0.1°
C03	C04	C05	N06	180.0°	180.0°
C02	C18	CL1	C17	179.7°	179.7°
C02	C18	C17	C05	0.0°	0.5°
C18	C02	C01	H1	19.3°	180.0°
C18	C02	C03	H4	179.6°	179.7°
C02	C18	C17	H13	180.0°	179.7°
C18	C02	C01	O1	160.7°	0.3°
C04	C05	C17	C18	0.1°	0.2°
C04	C05	C17	N06	179.7°	179.9°
C04	C05	N06	C16	49.6°	56.8°
C04	C05	N06	C07	129.4°	123.3°
C05	C04	C03	H4	179.5°	179.9°
C04	C05	C17	H13	179.9°	180.0°
CL1	C18	C17	C05	179.7°	179.7°
CL1	C18	C17	H13	0.2°	0.0°
C18	C17	C05	H13	180.0°	179.8°
C18	C17	C05	N06	179.7°	179.7°
C17	C05	N06	C16	130.7°	123.3°
C17	C05	N06	C07	50.3°	56.6°
C17	C05	C04	H5	179.7°	180.0°
C05	N06	C16	C07	179.2°	179.9°
C05	N06	C16	C15	179.6°	179.9°
C05	N06	C07	C08	1.3°	0.1°
C05	N06	C07	N14	179.3°	179.8°
N06	C05	C04	H5	0.0°	0.1°
C05	N06	C16	H12	0.4°	0.1°
N06	C05	C17	H13	0.3°	0.1°
N06	C16	C15	H12	180.0°	180.0°
C16	N06	C07	C08	179.6°	180.0°
C16	N06	C07	N14	0.2°	0.3°
N06	C16	C15	N14	0.5°	0.1°
N06	C16	C15	H11	179.5°	179.8°
C07	N06	C16	C15	0.4°	0.1°
N06	C07	C08	C13	56.1°	20.4°
N06	C07	C08	N14	179.3°	179.7°
N06	C07	C08	C09	123.6°	160.0°
N06	C07	N14	C15	0.1°	0.3°
C07	N06	C16	H12	179.6°	179.8°
C16	C15	N14	C07	0.4°	0.2°
C16	C15	N14	H11	180.0°	179.8°
C12	C13	C08	H10	180.0°	179.3°
C13	C12	C11	H9	180.0°	179.7°
C12	C13	C08	C07	179.8°	179.7°
C12	C13	C08	C09	0.1°	0.7°
C13	C12	C11	C10	0.3°	0.3°
C13	C12	C11	H8	179.7°	179.7°
C08	C13	C12	C11	0.2°	0.7°
C13	C08	C07	C09	179.7°	179.7°
C13	C08	C07	N14	124.6°	159.3°
C13	C08	C09	C10	0.5°	0.3°
C13	C08	C09	H6	179.5°	179.7°
C08	C13	C12	H9	179.7°	179.7°
C12	C11	C10	H8	180.0°	180.0°
C12	C11	C10	C09	0.9°	0.0°
C12	C11	C10	H7	179.1°	180.0°
C11	C12	C13	H10	179.8°	180.0°
C08	C07	N14	C15	179.3°	180.0°
C07	C08	C09	C10	179.2°	180.0°
C07	C08	C09	H6	0.8°	0.1°
C07	C08	C13	H10	0.2°	0.4°
N14	C07	C08	C09	55.7°	20.3°
C07	N14	C15	H11	179.6°	180.0°
C08	C09	C10	C11	1.0°	0.0°
C08	C09	C10	H6	180.0°	180.0°
C08	C09	C10	H7	179.0°	180.0°
C09	C08	C13	H10	179.9°	180.0°
N14	C15	C16	H12	179.5°	180.0°
C11	C10	C09	H7	180.0°	180.0°
C11	C10	C09	H6	179.0°	180.0°
C10	C11	C12	H9	179.8°	180.0°
C09	C10	C11	H8	179.1°	180.0°
H4	C03	C04	H5	0.5°	0.0°
H6	C09	C10	H7	1.0°	0.0°
H7	C10	C11	H8	0.9°	0.0°
H8	C11	C12	H9	0.3°	0.0°
H9	C12	C13	H10	0.3°	0.3°
H11	C15	C16	H12	0.5°	0.2°

Release date:	2021-06-16
Definition date:	2020-12-22
Last modified:	2024-09-27
Release status:	REL
Processing site:	PDBE
Derived from:	7BDP