5A5

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O07	C05	doub	1.22Å	1.27Å
N01	C02	sing	1.38Å	1.45Å
N03	C02	doub	1.29Å	1.33Å	Aromatic
N03	C04	sing	1.34Å	1.36Å	Aromatic
C05	C04	sing	1.47Å	1.52Å
C05	O06	sing	1.35Å	1.26Å
C02	S19	sing	1.76Å	1.71Å	Aromatic
C04	C08	doub	1.35Å	1.42Å	Aromatic
S19	C08	sing	1.76Å	1.70Å	Aromatic
C08	C09	sing	1.51Å	1.52Å
C09	C10	sing	1.51Å	1.52Å
C11	C10	doub	1.38Å	1.37Å	Aromatic
C11	C12	sing	1.38Å	1.38Å	Aromatic
C10	C18	sing	1.38Å	1.38Å	Aromatic
C12	C13	doub	1.38Å	1.37Å	Aromatic
C18	C17	doub	1.38Å	1.38Å	Aromatic
C13	C17	sing	1.38Å	1.39Å	Aromatic
C13	C14	sing	1.51Å	1.53Å
C16	C14	sing	1.53Å	1.54Å
C14	C15	sing	1.53Å	1.53Å
N01	H1	sing	0.97Å	1.00Å
N01	H2	sing	0.97Å	1.00Å
O06	H3	sing	0.97Å	0.95Å
C09	H4	sing	1.09Å	1.10Å
C09	H5	sing	1.09Å	1.10Å
C11	H6	sing	1.08Å	1.08Å
C12	H7	sing	1.08Å	1.08Å
C14	H8	sing	1.09Å	1.10Å
C15	H9	sing	1.09Å	1.10Å
C15	H10	sing	1.09Å	1.10Å
C15	H11	sing	1.09Å	1.10Å
C16	H12	sing	1.09Å	1.10Å
C16	H13	sing	1.09Å	1.10Å
C16	H14	sing	1.09Å	1.10Å
C17	H15	sing	1.08Å	1.08Å
C18	H16	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O07	C05	C04	118.3°	120.0°
O07	C05	O06	121.7°	120.0°
N01	C02	N03	123.9°	125.2°
N01	C02	S19	128.9°	125.2°
C02	N01	H1	109.5°	120.0°
C02	N01	H2	109.5°	120.0°
C02	N03	C04	116.7°	116.9°
N03	C02	S19	107.2°	109.6°
N03	C04	C05	119.3°	122.5°
N03	C04	C08	114.8°	115.0°
C04	C05	O06	119.9°	120.0°
C05	C04	C08	125.9°	122.5°
C05	O06	H3	109.5°	117.0°
C02	S19	C08	96.7°	90.2°
C04	C08	S19	104.6°	108.2°
C04	C08	C09	128.2°	125.8°
S19	C08	C09	127.1°	125.9°
C08	C09	C10	115.8°	109.5°
C08	C09	H4	107.8°	109.5°
C08	C09	H5	107.9°	109.5°
C09	C10	C11	118.5°	120.0°
C09	C10	C18	121.3°	120.0°
C10	C09	H4	107.9°	109.4°
C10	C09	H5	107.9°	109.4°
C10	C11	C12	120.6°	120.0°
C11	C10	C18	120.2°	120.0°
C10	C11	H6	119.7°	120.0°
C11	C12	C13	119.8°	120.0°
C12	C11	H6	119.7°	120.0°
C11	C12	H7	120.1°	120.0°
C10	C18	C17	119.5°	120.0°
C10	C18	H16	120.2°	120.0°
C12	C13	C17	119.6°	120.0°
C12	C13	C14	117.7°	120.0°
C13	C12	H7	120.1°	120.0°
C18	C17	C13	120.2°	120.0°
C18	C17	H15	119.9°	120.0°
C17	C18	H16	120.2°	120.0°
C17	C13	C14	122.7°	120.0°
C13	C17	H15	119.9°	120.0°
C13	C14	C16	110.7°	109.5°
C13	C14	C15	110.4°	109.4°
C13	C14	H8	108.2°	109.5°
C16	C14	C15	111.3°	109.5°
C16	C14	H8	108.0°	109.5°
C14	C16	H12	109.5°	109.5°
C14	C16	H13	109.5°	109.4°
C14	C16	H14	109.5°	109.4°
C15	C14	H8	108.2°	109.5°
C14	C15	H9	109.5°	109.5°
C14	C15	H10	109.5°	109.5°
C14	C15	H11	109.5°	109.5°
H1	N01	H2	109.5°	120.0°
H4	C09	H5	109.5°	109.5°
H9	C15	H10	109.5°	109.4°
H9	C15	H11	109.5°	109.5°
H10	C15	H11	109.4°	109.4°
H12	C16	H13	109.4°	109.5°
H12	C16	H14	109.5°	109.5°
H13	C16	H14	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O07	C05	C04	N03	6.4°	180.0°
O07	C05	C04	O06	179.1°	179.9°
O07	C05	C04	C08	173.0°	0.1°
O07	C05	O06	H3	0.0°	0.0°
N01	C02	N03	S19	179.6°	179.7°
N01	C02	N03	C04	179.2°	180.0°
N01	C02	S19	C08	179.2°	179.9°
C02	N01	H1	H2	120.0°	179.6°
C02	N03	C04	C05	179.9°	180.0°
C02	N03	C04	C08	0.6°	0.0°
N03	C02	S19	C08	1.2°	0.3°
N03	C02	N01	H1	0.0°	179.6°
N03	C02	N01	H2	120.0°	0.0°
N03	C04	C05	C08	179.5°	180.0°
N03	C04	C05	O06	172.6°	0.0°
C04	N03	C02	S19	1.2°	0.3°
N03	C04	C08	S19	0.3°	0.3°
N03	C04	C08	C09	176.6°	180.0°
C05	C04	C08	S19	179.1°	179.8°
C05	C04	C08	C09	2.9°	0.1°
C04	C05	O06	H3	179.0°	180.0°
O06	C05	C04	C08	7.9°	180.0°
C02	S19	C08	C04	0.9°	0.3°
C02	S19	C08	C09	177.1°	180.0°
S19	C02	N01	H1	179.6°	0.0°
S19	C02	N01	H2	59.5°	179.7°
C04	C08	S19	C09	176.3°	179.7°
C04	C08	C09	C10	100.4°	90.0°
C04	C08	C09	H4	138.7°	150.1°
C04	C08	C09	H5	20.6°	30.0°
S19	C08	C09	C10	84.2°	89.6°
S19	C08	C09	H4	36.7°	30.3°
S19	C08	C09	H5	154.8°	150.4°
C08	C09	C10	H4	120.9°	120.0°
C08	C09	C10	H5	121.0°	120.1°
C08	C09	C10	C11	75.6°	89.7°
C08	C09	C10	C18	106.7°	89.9°
C08	C09	H4	H5	117.1°	120.1°
C09	C10	C11	C18	177.8°	179.6°
C09	C10	C11	C12	177.8°	180.0°
C09	C10	C18	C17	179.1°	179.8°
C10	C09	H4	H5	117.1°	119.9°
C09	C10	C11	H6	2.1°	0.1°
C09	C10	C18	H16	0.9°	0.1°
C10	C11	C12	H6	180.0°	179.9°
C10	C11	C12	C13	1.9°	0.0°
C11	C10	C18	C17	1.4°	0.6°
C11	C10	C09	H4	163.5°	150.3°
C11	C10	C09	H5	45.4°	30.3°
C10	C11	C12	H7	178.1°	179.9°
C11	C10	C18	H16	178.6°	179.7°
C12	C11	C10	C18	0.1°	0.3°
C11	C12	C13	H7	180.0°	180.0°
C11	C12	C13	C17	2.6°	0.0°
C11	C12	C13	C14	178.7°	180.0°
C10	C18	C17	H16	180.0°	179.7°
C10	C18	C17	C13	0.7°	0.5°
C18	C10	C09	H4	14.2°	30.1°
C18	C10	C09	H5	132.4°	150.0°
C18	C10	C11	H6	179.9°	179.7°
C10	C18	C17	H15	179.3°	179.8°
C12	C13	C17	C18	1.3°	0.2°
C12	C13	C17	C14	178.7°	180.0°
C12	C13	C14	C16	64.5°	120.0°
C12	C13	C14	C15	171.9°	120.0°
C13	C12	C11	H6	178.1°	180.0°
C12	C13	C14	H8	53.7°	0.0°
C12	C13	C17	H15	178.7°	179.9°
C18	C17	C13	H15	180.0°	179.7°
C18	C17	C13	C14	179.9°	179.8°
C17	C13	C14	C16	116.8°	60.0°
C17	C13	C14	C15	6.8°	60.0°
C17	C13	C12	H7	177.4°	180.0°
C17	C13	C14	H8	125.0°	180.0°
C13	C17	C18	H16	179.3°	179.7°
C13	C14	C16	C15	123.1°	120.0°
C13	C14	C16	H8	118.3°	120.0°
C13	C14	C15	H8	118.2°	120.0°
C14	C13	C12	H7	1.3°	0.0°
C13	C14	C15	H9	180.0°	60.0°
C13	C14	C15	H10	60.0°	180.0°
C13	C14	C15	H11	60.0°	60.0°
C13	C14	C16	H12	180.0°	60.0°
C13	C14	C16	H13	60.0°	60.0°
C13	C14	C16	H14	60.0°	180.0°
C14	C13	C17	H15	0.1°	0.1°
C16	C14	C15	H8	118.5°	120.0°
C16	C14	C15	H9	56.7°	60.0°
C16	C14	C15	H10	63.3°	60.0°
C16	C14	C15	H11	176.8°	180.0°
C14	C16	H12	H13	120.0°	120.0°
C14	C16	H12	H14	120.0°	119.9°
C14	C16	H13	H14	120.0°	120.0°
C14	C15	H9	H10	120.0°	120.0°
C14	C15	H9	H11	120.0°	120.0°
C14	C15	H10	H11	120.0°	120.0°
C15	C14	C16	H12	56.9°	59.9°
C15	C14	C16	H13	176.9°	180.0°
C15	C14	C16	H14	63.1°	60.0°
H6	C11	C12	H7	1.9°	0.0°
H8	C14	C15	H9	61.8°	180.0°
H8	C14	C15	H10	178.2°	60.0°
H8	C14	C15	H11	58.2°	60.0°
H8	C14	C16	H12	61.7°	180.0°
H8	C14	C16	H13	58.2°	60.0°
H8	C14	C16	H14	178.2°	60.0°
H9	C15	H10	H11	120.0°	120.0°
H12	C16	H13	H14	120.0°	120.0°
H15	C17	C18	H16	0.7°	0.0°

Release date:	2023-11-01
Definition date:	2023-01-09
Last modified:	2023-10-27
Release status:	REL
Processing site:	PDBC
Derived from:	8HXI