HKS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O20	C19	sing	1.36Å	1.42Å
O18	C17	sing	1.36Å	1.44Å
C19	C17	doub	1.39Å	1.37Å	Aromatic
C19	C21	sing	1.39Å	1.41Å	Aromatic
C17	C09	sing	1.39Å	1.42Å	Aromatic
C21	C07	doub	1.38Å	1.41Å	Aromatic
C09	C08	doub	1.39Å	1.39Å	Aromatic
C09	S10	sing	1.76Å	1.79Å
C07	C08	sing	1.38Å	1.39Å	Aromatic
C07	C06	sing	1.51Å	1.54Å
O15	C13	doub	1.21Å	1.28Å
C06	C04	sing	1.53Å	1.59Å
S10	C11	sing	1.81Å	1.75Å
O14	C13	sing	1.34Å	1.28Å
C13	C12	sing	1.51Å	1.57Å
C04	N05	sing	1.47Å	1.38Å
C04	C02	sing	1.51Å	1.49Å
O03	C02	doub	1.21Å	1.25Å
C11	C12	sing	1.53Å	1.52Å
C12	N16	sing	1.47Å	1.45Å
C02	O01	sing	1.34Å	1.26Å
C04	H1	sing	1.09Å	1.10Å
C06	H2	sing	1.09Å	1.10Å
C06	H3	sing	1.09Å	1.10Å
C08	H4	sing	1.08Å	1.08Å
C11	H5	sing	1.09Å	1.10Å
C11	H6	sing	1.09Å	1.10Å
C12	H7	sing	1.09Å	1.10Å
C21	H8	sing	1.08Å	1.08Å
N05	H9	sing	1.01Å	1.00Å
N05	H10	sing	1.01Å	1.00Å
N16	H12	sing	1.01Å	1.00Å
N16	H13	sing	1.01Å	1.00Å
O01	H15	sing	0.97Å	0.95Å
O14	H16	sing	0.97Å	0.95Å
O18	H17	sing	0.97Å	0.95Å
O20	H18	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O20	C19	C17	115.3°	120.0°
O20	C19	C21	124.9°	120.0°
C19	O20	H18	109.5°	114.0°
O18	C17	C19	115.4°	120.1°
O18	C17	C09	125.7°	120.1°
C17	O18	H17	109.5°	114.0°
C17	C19	C21	119.8°	119.9°
C19	C17	C09	118.9°	119.8°
C19	C21	C07	121.1°	120.1°
C19	C21	H8	119.5°	119.9°
C17	C09	C08	121.8°	119.8°
C17	C09	S10	121.3°	120.1°
C21	C07	C08	119.0°	120.2°
C21	C07	C06	122.6°	119.9°
C07	C21	H8	119.4°	119.9°
C08	C09	S10	117.0°	120.1°
C09	C08	C07	119.4°	120.1°
C09	C08	H4	120.3°	119.9°
C09	S10	C11	106.5°	103.0°
C08	C07	C06	118.3°	119.9°
C07	C08	H4	120.3°	120.0°
C07	C06	C04	109.2°	109.4°
C07	C06	H2	109.6°	109.5°
C07	C06	H3	109.6°	109.5°
O15	C13	O14	120.1°	120.0°
O15	C13	C12	121.9°	120.0°
C06	C04	N05	108.2°	109.5°
C06	C04	C02	118.8°	109.5°
C06	C04	H1	106.8°	109.5°
C04	C06	H2	109.5°	109.4°
C04	C06	H3	109.5°	109.5°
S10	C11	C12	107.6°	109.4°
S10	C11	H5	109.9°	109.4°
S10	C11	H6	109.9°	109.5°
O14	C13	C12	117.9°	120.0°
C13	O14	H16	109.5°	117.0°
C13	C12	C11	114.2°	109.5°
C13	C12	N16	111.4°	109.5°
C13	C12	H7	107.2°	109.5°
N05	C04	C02	105.4°	109.5°
N05	C04	H1	109.4°	109.4°
C04	N05	H9	109.5°	111.0°
C04	N05	H10	109.5°	111.0°
C04	C02	O03	120.2°	120.0°
C04	C02	O01	119.1°	120.0°
C02	C04	H1	108.0°	109.4°
O03	C02	O01	120.6°	120.0°
C11	C12	N16	107.4°	109.5°
C12	C11	H5	109.9°	109.4°
C12	C11	H6	110.0°	109.4°
C11	C12	H7	107.9°	109.5°
N16	C12	H7	108.7°	109.4°
C12	N16	H12	109.5°	111.0°
C12	N16	H13	109.5°	111.0°
C02	O01	H15	109.5°	117.0°
H2	C06	H3	109.5°	109.5°
H5	C11	H6	109.5°	109.6°
H9	N05	H10	109.5°	111.1°
H12	N16	H13	109.5°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O20	C19	C17	O18	0.4°	0.0°
O20	C19	C17	C21	179.5°	179.8°
O20	C19	C17	C09	179.5°	180.0°
O20	C19	C21	C07	179.4°	179.7°
O20	C19	C21	H8	0.6°	0.2°
O18	C17	C19	C09	179.8°	180.0°
O18	C17	C19	C21	179.8°	179.8°
O18	C17	C09	C08	180.0°	180.0°
O18	C17	C09	S10	0.7°	0.0°
C17	C19	C21	C07	0.0°	0.5°
C19	C17	C09	C08	0.2°	0.0°
C19	C17	C09	S10	179.5°	180.0°
C17	C19	C21	H8	180.0°	180.0°
C19	C17	O18	H17	156.2°	90.0°
C17	C19	O20	H18	180.0°	90.1°
C21	C19	C17	C09	0.0°	0.2°
C19	C21	C07	H8	180.0°	179.5°
C19	C21	C07	C08	0.2°	0.6°
C19	C21	C07	C06	179.1°	179.8°
C21	C19	O20	H18	0.6°	89.7°
C17	C09	C08	S10	179.3°	179.9°
C17	C09	C08	C07	0.4°	0.0°
C17	C09	S10	C11	83.5°	179.9°
C17	C09	C08	H4	179.7°	180.0°
C09	C17	O18	H17	24.0°	90.0°
C21	C07	C08	C09	0.4°	0.3°
C21	C07	C08	C06	178.9°	179.6°
C21	C07	C06	C04	87.6°	90.3°
C21	C07	C06	H2	152.5°	149.8°
C21	C07	C06	H3	32.3°	29.7°
C21	C07	C08	H4	179.7°	179.7°
C09	C08	C07	H4	180.0°	180.0°
C09	C08	C07	C06	179.3°	180.0°
C08	C09	S10	C11	95.8°	0.0°
S10	C09	C08	C07	179.7°	179.9°
C09	S10	C11	C12	146.0°	180.0°
S10	C09	C08	H4	0.4°	0.0°
C09	S10	C11	H5	94.3°	60.1°
C09	S10	C11	H6	26.2°	60.1°
C08	C07	C06	C04	91.3°	90.0°
C08	C07	C06	H2	28.6°	29.9°
C08	C07	C06	H3	148.7°	150.0°
C08	C07	C21	H8	179.8°	179.9°
C07	C06	C04	H2	120.0°	120.0°
C07	C06	C04	H3	120.0°	120.0°
C07	C06	C04	N05	58.9°	65.0°
C07	C06	C04	C02	178.9°	175.0°
C07	C06	C04	H1	58.8°	55.0°
C07	C06	H2	H3	120.2°	120.1°
C06	C07	C08	H4	0.7°	0.1°
C06	C07	C21	H8	0.9°	0.3°
O15	C13	O14	C12	179.6°	179.9°
O15	C13	C12	C11	29.4°	99.9°
O15	C13	C12	N16	92.4°	20.1°
O15	C13	C12	H7	148.8°	140.0°
O15	C13	O14	H16	0.0°	0.1°
C06	C04	N05	C02	128.0°	120.0°
C06	C04	N05	H1	116.0°	120.0°
C06	C04	C02	H1	121.7°	120.0°
C06	C04	C02	O03	70.8°	99.7°
C06	C04	C02	O01	112.1°	79.9°
C04	C06	H2	H3	120.1°	120.0°
C06	C04	N05	H9	180.0°	176.0°
C06	C04	N05	H10	60.0°	60.0°
S10	C11	C12	C13	55.7°	175.0°
S10	C11	C12	H5	119.7°	119.9°
S10	C11	C12	H6	119.7°	120.0°
S10	C11	C12	N16	179.7°	65.0°
S10	C11	H5	H6	120.8°	120.1°
S10	C11	C12	H7	63.3°	55.0°
O14	C13	C12	C11	151.0°	80.0°
O14	C13	C12	N16	87.2°	160.0°
O14	C13	C12	H7	31.6°	40.1°
C13	C12	C11	N16	124.0°	120.0°
C13	C12	C11	H7	119.0°	120.0°
C13	C12	N16	H7	117.9°	120.0°
C13	C12	C11	H5	175.4°	55.0°
C13	C12	C11	H6	64.0°	65.0°
C13	C12	N16	H12	180.0°	60.1°
C13	C12	N16	H13	60.0°	63.9°
C12	C13	O14	H16	179.5°	179.9°
N05	C04	C02	H1	116.9°	119.9°
N05	C04	C02	O03	50.5°	20.3°
N05	C04	C02	O01	126.5°	160.0°
N05	C04	C06	H2	178.9°	55.0°
N05	C04	C06	H3	61.1°	175.0°
C04	N05	H9	H10	120.0°	124.0°
C04	C02	O03	O01	177.0°	179.7°
C02	C04	C06	H2	61.2°	65.0°
C02	C04	C06	H3	58.9°	55.0°
C02	C04	N05	H9	51.9°	64.0°
C02	C04	N05	H10	68.1°	60.1°
C04	C02	O01	H15	177.0°	180.0°
O03	C02	C04	H1	167.5°	140.3°
O03	C02	O01	H15	0.0°	0.3°
C11	C12	N16	H7	116.4°	120.0°
C12	C11	H5	H6	120.9°	120.0°
C11	C12	N16	H12	54.3°	60.0°
C11	C12	N16	H13	65.7°	176.1°
N16	C12	C11	H5	60.6°	175.1°
N16	C12	C11	H6	60.0°	55.0°
C12	N16	H12	H13	120.0°	123.9°
O01	C02	C04	H1	9.6°	40.1°
H1	C04	C06	H2	61.2°	175.0°
H1	C04	C06	H3	178.8°	65.0°
H1	C04	N05	H9	64.0°	56.0°
H1	C04	N05	H10	176.0°	180.0°
H5	C11	C12	H7	56.4°	65.0°
H6	C11	C12	H7	177.0°	174.9°
H7	C12	N16	H12	62.1°	180.0°
H7	C12	N16	H13	177.9°	56.1°

Release date:	2019-05-22
Definition date:	2018-07-10
Last modified:	2020-05-27
Release status:	REL
Processing site:	RCSB
Derived from:	6E13