M2E

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL1	C13	sing	1.74Å	1.74Å
C12	C13	doub	1.38Å	1.38Å	Aromatic
C12	C11	sing	1.38Å	1.39Å	Aromatic
C13	C15	sing	1.39Å	1.38Å	Aromatic
C11	C10	doub	1.40Å	1.39Å	Aromatic
C15	C16	doub	1.38Å	1.38Å	Aromatic
C10	C16	sing	1.40Å	1.40Å	Aromatic
C10	C08	sing	1.48Å	1.49Å
O09	C08	doub	1.22Å	1.22Å
C08	N06	sing	1.35Å	1.35Å
N06	C07	sing	1.47Å	1.47Å
N06	C05	sing	1.47Å	1.48Å
C07	C02	sing	1.53Å	1.51Å
C05	C04	sing	1.53Å	1.52Å
C04	C03	sing	1.53Å	1.53Å
C02	C03	sing	1.53Å	1.52Å
C02	O01	sing	1.43Å	1.42Å
C11	H1	sing	1.08Å	1.08Å
O01	H2	sing	0.97Å	0.95Å
C02	H3	sing	1.09Å	1.10Å
C03	H4	sing	1.09Å	1.10Å
C03	H5	sing	1.09Å	1.10Å
C04	H6	sing	1.09Å	1.10Å
C04	H7	sing	1.09Å	1.10Å
C05	H8	sing	1.09Å	1.10Å
C05	H9	sing	1.09Å	1.10Å
C07	H10	sing	1.09Å	1.10Å
C07	H11	sing	1.09Å	1.10Å
C12	H12	sing	1.08Å	1.08Å
C15	H13	sing	1.08Å	1.08Å
C16	H14	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL1	C13	C12	119.5°	119.9°
CL1	C13	C15	119.0°	119.9°
C13	C12	C11	119.0°	120.1°
C12	C13	C15	121.5°	120.3°
C13	C12	H12	120.5°	120.0°
C12	C11	C10	120.7°	119.9°
C12	C11	H1	119.7°	120.1°
C11	C12	H12	120.5°	119.9°
C13	C15	C16	119.2°	120.1°
C13	C15	H13	120.4°	119.9°
C11	C10	C16	118.9°	119.8°
C11	C10	C08	121.0°	120.1°
C10	C11	H1	119.7°	120.1°
C15	C16	C10	120.7°	119.9°
C16	C15	H13	120.4°	119.9°
C15	C16	H14	119.6°	120.1°
C16	C10	C08	120.1°	120.1°
C10	C16	H14	119.6°	120.1°
C10	C08	O09	118.3°	119.9°
C10	C08	N06	119.5°	120.0°
O09	C08	N06	121.9°	120.0°
C08	N06	C07	119.0°	120.6°
C08	N06	C05	126.7°	120.7°
C07	N06	C05	114.2°	118.7°
N06	C07	C02	110.8°	108.8°
N06	C07	H10	109.1°	109.6°
N06	C07	H11	109.2°	109.6°
N06	C05	C04	111.1°	108.8°
N06	C05	H8	109.1°	109.6°
N06	C05	H9	109.1°	109.7°
C07	C02	C03	110.9°	109.3°
C07	C02	O01	109.6°	109.5°
C07	C02	H3	107.8°	109.6°
C02	C07	H10	109.1°	109.6°
C02	C07	H11	109.1°	109.6°
C05	C04	C03	110.9°	109.3°
C05	C04	H6	109.1°	109.5°
C05	C04	H7	109.1°	109.5°
C04	C05	H8	109.1°	109.6°
C04	C05	H9	109.0°	109.6°
C04	C03	C02	111.1°	109.5°
C04	C03	H4	109.0°	109.4°
C04	C03	H5	109.1°	109.4°
C03	C04	H6	109.1°	109.5°
C03	C04	H7	109.1°	109.5°
C03	C02	O01	111.7°	109.5°
C03	C02	H3	107.8°	109.5°
C02	C03	H4	109.1°	109.5°
C02	C03	H5	109.0°	109.5°
C02	O01	H2	109.5°	114.0°
O01	C02	H3	109.0°	109.5°
H4	C03	H5	109.5°	109.5°
H6	C04	H7	109.5°	109.5°
H8	C05	H9	109.5°	109.6°
H10	C07	H11	109.5°	109.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL1	C13	C12	C15	179.1°	180.0°
CL1	C13	C12	C11	179.6°	180.0°
CL1	C13	C15	C16	179.1°	180.0°
CL1	C13	C12	H12	0.4°	0.1°
CL1	C13	C15	H13	0.9°	0.0°
C13	C12	C11	H12	180.0°	179.9°
C13	C12	C11	C10	0.4°	0.0°
C12	C13	C15	C16	0.1°	0.0°
C13	C12	C11	H1	179.6°	180.0°
C12	C13	C15	H13	179.9°	180.0°
C11	C12	C13	C15	0.4°	0.0°
C12	C11	C10	H1	180.0°	179.9°
C12	C11	C10	C16	1.7°	0.1°
C12	C11	C10	C08	177.9°	179.8°
C13	C15	C16	H13	180.0°	180.0°
C13	C15	C16	C10	1.4°	0.1°
C15	C13	C12	H12	179.5°	179.9°
C13	C15	C16	H14	178.6°	179.7°
C11	C10	C16	C15	2.2°	0.1°
C11	C10	C16	C08	176.3°	179.8°
C11	C10	C08	O09	68.4°	129.2°
C11	C10	C08	N06	118.0°	50.8°
C10	C11	C12	H12	179.6°	179.9°
C11	C10	C16	H14	177.8°	179.7°
C15	C16	C10	H14	180.0°	179.7°
C15	C16	C10	C08	178.5°	179.7°
C16	C10	C08	O09	107.9°	50.6°
C16	C10	C08	N06	65.7°	129.4°
C16	C10	C11	H1	178.3°	180.0°
C10	C16	C15	H13	178.6°	180.0°
C10	C08	O09	N06	173.5°	180.0°
C10	C08	N06	C07	175.1°	3.8°
C10	C08	N06	C05	7.8°	176.2°
C08	C10	C11	H1	2.1°	0.2°
C08	C10	C16	H14	1.5°	0.1°
O09	C08	N06	C07	1.7°	176.3°
O09	C08	N06	C05	178.8°	3.8°
C08	N06	C07	C05	177.5°	180.0°
C08	N06	C07	C02	169.8°	126.4°
C08	N06	C05	C04	131.1°	126.4°
C08	N06	C05	H8	10.8°	6.6°
C08	N06	C05	H9	108.7°	113.7°
C08	N06	C07	H10	49.6°	113.8°
C08	N06	C07	H11	70.0°	6.6°
N06	C07	C02	H10	120.2°	119.9°
N06	C07	C02	H11	120.2°	119.8°
C07	N06	C05	C04	46.2°	53.6°
N06	C07	C02	C03	61.2°	54.7°
N06	C07	C02	O01	175.0°	174.6°
N06	C07	C02	H3	56.5°	65.3°
C07	N06	C05	H8	166.5°	173.4°
C07	N06	C05	H9	74.0°	66.3°
N06	C07	H10	H11	119.4°	120.4°
C05	N06	C07	C02	12.7°	53.6°
N06	C05	C04	H8	120.3°	119.8°
N06	C05	C04	H9	120.3°	120.0°
N06	C05	C04	C03	58.8°	54.6°
N06	C05	C04	H6	61.4°	65.3°
N06	C05	C04	H7	179.0°	174.6°
N06	C05	H8	H9	119.3°	120.4°
C05	N06	C07	H10	132.9°	66.2°
C05	N06	C07	H11	107.5°	173.4°
C07	C02	C03	C04	47.2°	61.4°
C07	C02	C03	O01	122.5°	119.9°
C07	C02	C03	H3	117.8°	120.0°
C07	C02	O01	H3	117.8°	120.1°
C07	C02	O01	H2	180.0°	60.2°
C07	C02	C03	H4	73.0°	178.6°
C07	C02	C03	H5	167.5°	58.6°
C02	C07	H10	H11	119.4°	120.3°
C05	C04	C03	H6	120.2°	119.9°
C05	C04	C03	H7	120.2°	120.0°
C05	C04	C03	C02	10.9°	61.4°
C05	C04	C03	H4	131.1°	178.6°
C05	C04	C03	H5	109.3°	58.6°
C05	C04	H6	H7	119.4°	120.1°
C04	C05	H8	H9	119.2°	120.3°
C04	C03	C02	H4	120.2°	120.0°
C04	C03	C02	H5	120.2°	120.0°
C04	C03	C02	O01	169.7°	178.7°
C04	C03	C02	H3	70.6°	58.7°
C04	C03	H4	H5	119.3°	119.9°
C03	C04	H6	H7	119.4°	120.1°
C03	C04	C05	H8	179.1°	174.4°
C03	C04	C05	H9	61.4°	65.3°
C03	C02	O01	H3	119.0°	120.1°
C03	C02	O01	H2	56.8°	180.0°
C02	C03	H4	H5	119.2°	120.0°
C02	C03	C04	H6	109.3°	58.6°
C02	C03	C04	H7	131.1°	178.7°
C03	C02	C07	H10	178.6°	65.2°
C03	C02	C07	H11	59.0°	174.5°
O01	C02	C03	H4	49.5°	58.7°
O01	C02	C03	H5	70.0°	61.3°
O01	C02	C07	H10	54.8°	54.7°
O01	C02	C07	H11	64.8°	65.6°
H1	C11	C12	H12	0.3°	0.0°
H2	O01	C02	H3	62.2°	59.9°
H3	C02	C03	H4	169.2°	61.3°
H3	C02	C03	H5	49.7°	178.6°
H3	C02	C07	H10	63.6°	174.8°
H3	C02	C07	H11	176.8°	54.5°
H4	C03	C04	H6	10.9°	61.5°
H4	C03	C04	H7	108.6°	58.6°
H5	C03	C04	H6	130.5°	178.6°
H5	C03	C04	H7	10.9°	61.3°
H6	C04	C05	H8	58.9°	54.5°
H6	C04	C05	H9	178.4°	174.7°
H7	C04	C05	H8	60.7°	65.6°
H7	C04	C05	H9	58.8°	54.6°
H13	C15	C16	H14	1.4°	0.3°

Release date:	2020-01-22
Definition date:	2019-10-02
Last modified:	2020-01-17
Release status:	REL
Processing site:	PDBE
Derived from:	6SZG