5I6

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O06	C05	doub	1.22Å	1.27Å
C12	C11	doub	1.38Å	1.37Å	Aromatic
C12	C13	sing	1.39Å	1.38Å	Aromatic
O14	C13	sing	1.36Å	1.41Å
O14	C15	sing	1.43Å	1.40Å
C11	C10	sing	1.38Å	1.40Å	Aromatic
O07	C05	sing	1.35Å	1.26Å
C05	C04	sing	1.47Å	1.52Å
C13	C19	doub	1.39Å	1.40Å	Aromatic
C10	C09	sing	1.51Å	1.53Å
C10	C20	doub	1.38Å	1.38Å	Aromatic
C15	C16	sing	1.53Å	1.52Å
C19	C20	sing	1.38Å	1.39Å	Aromatic
C09	C08	sing	1.51Å	1.53Å
C04	C08	doub	1.35Å	1.41Å	Aromatic
C04	N03	sing	1.34Å	1.34Å	Aromatic
C08	S21	sing	1.76Å	1.72Å	Aromatic
C16	C17	sing	1.51Å	1.52Å
N03	C02	doub	1.29Å	1.31Å	Aromatic
C17	C18	doub	1.31Å	1.33Å
S21	C02	sing	1.76Å	1.69Å	Aromatic
C02	N01	sing	1.38Å	1.43Å
C15	H1	sing	1.09Å	1.10Å
C15	H2	sing	1.09Å	1.10Å
C16	H3	sing	1.09Å	1.10Å
C16	H4	sing	1.09Å	1.10Å
C19	H5	sing	1.08Å	1.08Å
C20	H6	sing	1.08Å	1.08Å
N01	H7	sing	0.97Å	1.00Å
N01	H8	sing	0.97Å	1.00Å
O07	H9	sing	0.97Å	0.95Å
C09	H10	sing	1.09Å	1.10Å
C09	H11	sing	1.09Å	1.10Å
C11	H12	sing	1.08Å	1.08Å
C12	H13	sing	1.08Å	1.08Å
C17	H14	sing	1.08Å	1.08Å
C18	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)
O06	C05	O07	121.0°	120.0°
O06	C05	C04	121.7°	120.0°
C11	C12	C13	119.4°	119.9°
C12	C11	C10	121.7°	120.0°
C12	C11	H12	119.2°	120.0°
C11	C12	H13	120.3°	120.0°
C12	C13	O14	118.4°	120.1°
C12	C13	C19	119.1°	119.9°
C13	C12	H13	120.3°	120.1°
C13	O14	C15	113.1°	117.0°
O14	C13	C19	122.5°	120.0°
O14	C15	C16	118.1°	109.4°
O14	C15	H1	107.3°	109.5°
O14	C15	H2	107.3°	109.5°
C11	C10	C09	118.2°	119.9°
C11	C10	C20	119.6°	120.1°
C10	C11	H12	119.1°	120.0°
O07	C05	C04	117.2°	120.0°
C05	O07	H9	109.5°	117.0°
C05	C04	C08	126.9°	122.5°
C05	C04	N03	117.2°	122.5°
C13	C19	C20	121.5°	119.9°
C13	C19	H5	119.2°	120.0°
C09	C10	C20	122.2°	120.0°
C10	C09	C08	122.9°	109.5°
C10	C09	H10	106.0°	109.4°
C10	C09	H11	106.0°	109.5°
C10	C20	C19	118.6°	120.1°
C10	C20	H6	120.7°	120.0°
C15	C16	C17	115.4°	109.5°
C16	C15	H1	107.3°	109.5°
C16	C15	H2	107.3°	109.4°
C15	C16	H3	108.0°	109.5°
C15	C16	H4	108.0°	109.5°
C20	C19	H5	119.3°	120.1°
C19	C20	H6	120.7°	120.0°
C09	C08	C04	128.3°	125.8°
C09	C08	S21	127.7°	125.9°
C08	C09	H10	106.1°	109.5°
C08	C09	H11	106.0°	109.5°
C08	C04	N03	115.7°	115.0°
C04	C08	S21	103.9°	108.3°
C04	N03	C02	116.2°	116.9°
C08	S21	C02	95.7°	90.2°
C16	C17	C18	122.3°	120.0°
C17	C16	H3	108.0°	109.5°
C17	C16	H4	108.0°	109.5°
C16	C17	H14	118.8°	120.0°
N03	C02	S21	108.5°	109.6°
N03	C02	N01	120.4°	125.2°
C18	C17	H14	118.9°	120.0°
C17	C18	H15	120.0°	120.0°
C17	C18	H16	120.0°	120.0°
S21	C02	N01	131.1°	125.2°
C02	N01	H7	109.5°	120.0°
C02	N01	H8	109.5°	120.0°
H1	C15	H2	109.5°	109.5°
H3	C16	H4	109.5°	109.4°
H7	N01	H8	109.5°	120.0°
H10	C09	H11	109.5°	109.5°
H15	C18	H16	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O06	C05	O07	C04	175.7°	179.9°
O06	C05	C04	C08	9.5°	0.1°
O06	C05	C04	N03	166.4°	179.8°
O06	C05	O07	H9	0.0°	0.0°
C11	C12	C13	H13	180.0°	180.0°
C11	C12	C13	O14	179.2°	179.7°
C12	C11	C10	H12	180.0°	180.0°
C11	C12	C13	C19	3.4°	0.0°
C12	C11	C10	C09	179.1°	180.0°
C12	C11	C10	C20	0.9°	0.0°
C12	C13	O14	C19	177.3°	179.7°
C12	C13	O14	C15	154.3°	0.3°
C13	C12	C11	C10	2.1°	0.0°
C12	C13	C19	C20	3.7°	0.0°
C12	C13	C19	H5	176.3°	180.0°
C13	C12	C11	H12	178.0°	180.0°
C13	O14	C15	C16	45.4°	180.0°
O14	C13	C19	C20	179.1°	179.7°
C13	O14	C15	H1	166.6°	60.1°
C13	O14	C15	H2	75.8°	60.0°
O14	C13	C19	H5	1.0°	0.3°
O14	C13	C12	H13	0.8°	0.3°
C15	O14	C13	C19	28.4°	180.0°
O14	C15	C16	H1	121.2°	120.0°
O14	C15	C16	H2	121.2°	120.0°
O14	C15	C16	C17	148.5°	180.0°
O14	C15	H1	H2	116.1°	120.1°
O14	C15	C16	H3	90.6°	60.0°
O14	C15	C16	H4	27.6°	59.9°
C11	C10	C09	C20	178.2°	180.0°
C11	C10	C20	C19	1.0°	0.0°
C11	C10	C09	C08	178.1°	90.0°
C11	C10	C20	H6	178.9°	180.0°
C11	C10	C09	H10	56.3°	150.0°
C11	C10	C09	H11	60.0°	30.1°
C10	C11	C12	H13	178.0°	180.0°
O07	C05	C04	C08	174.9°	180.0°
O07	C05	C04	N03	9.3°	0.3°
C05	C04	C08	C09	0.6°	0.2°
C05	C04	C08	N03	175.9°	179.7°
C05	C04	C08	S21	175.6°	180.0°
C05	C04	N03	C02	176.7°	179.8°
C04	C05	O07	H9	175.7°	180.0°
C13	C19	C20	C10	2.5°	0.0°
C13	C19	C20	H5	180.0°	180.0°
C13	C19	C20	H6	177.5°	180.0°
C19	C13	C12	H13	176.6°	180.0°
C09	C10	C20	C19	179.2°	180.0°
C10	C09	C08	H10	121.8°	119.9°
C10	C09	C08	H11	121.8°	120.1°
C10	C09	C08	C04	79.4°	90.0°
C10	C09	C08	S21	105.2°	89.7°
C09	C10	C20	H6	0.8°	0.0°
C10	C09	H10	H11	113.9°	120.0°
C09	C10	C11	H12	0.9°	0.0°
C10	C20	C19	H6	180.0°	180.0°
C20	C10	C09	C08	3.7°	89.9°
C10	C20	C19	H5	177.5°	180.0°
C20	C10	C09	H10	125.5°	30.0°
C20	C10	C09	H11	118.2°	150.0°
C20	C10	C11	H12	179.2°	180.0°
C15	C16	C17	H3	120.9°	120.0°
C15	C16	C17	H4	120.8°	120.0°
C15	C16	C17	C18	55.3°	125.0°
C16	C15	H1	H2	116.1°	119.9°
C15	C16	H3	H4	117.3°	120.0°
C15	C16	C17	H14	124.7°	55.0°
C09	C08	C04	S21	176.2°	179.8°
C09	C08	C04	N03	176.6°	180.0°
C09	C08	S21	C02	176.9°	179.9°
C08	C09	H10	H11	114.0°	120.0°
C08	C04	N03	C02	0.3°	0.0°
C04	C08	S21	C02	0.7°	0.3°
C04	C08	C09	H10	42.4°	150.1°
C04	C08	C09	H11	158.8°	30.0°
N03	C04	C08	S21	0.4°	0.2°
C04	N03	C02	S21	0.9°	0.2°
C04	N03	C02	N01	179.8°	179.9°
C08	S21	C02	N03	0.9°	0.3°
C08	S21	C02	N01	179.9°	180.0°
S21	C08	C09	H10	132.9°	30.2°
S21	C08	C09	H11	16.6°	150.2°
C16	C17	C18	H14	180.0°	180.0°
C17	C16	C15	H1	27.3°	60.0°
C17	C16	C15	H2	90.3°	60.0°
C17	C16	H3	H4	117.3°	120.1°
C16	C17	C18	H15	180.0°	180.0°
C16	C17	C18	H16	0.0°	0.0°
N03	C02	S21	N01	179.2°	179.7°
N03	C02	N01	H7	0.0°	0.1°
N03	C02	N01	H8	120.0°	180.0°
C18	C17	C16	H3	65.6°	5.0°
C18	C17	C16	H4	176.2°	115.0°
C17	C18	H15	H16	180.0°	180.0°
S21	C02	N01	H7	179.2°	179.7°
S21	C02	N01	H8	59.2°	0.3°
C02	N01	H7	H8	120.0°	179.9°
H1	C15	C16	H3	148.1°	60.0°
H1	C15	C16	H4	93.6°	180.0°
H2	C15	C16	H3	30.6°	180.0°
H2	C15	C16	H4	148.8°	60.0°
H3	C16	C17	H14	114.4°	175.0°
H4	C16	C17	H14	3.9°	65.0°
H5	C19	C20	H6	2.5°	0.0°
H12	C11	C12	H13	2.0°	0.0°
H14	C17	C18	H15	0.0°	0.0°
H14	C17	C18	H16	180.0°	180.0°

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