SJY

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C10	C09	sing	1.43Å	1.45Å
C10	C11	doub	1.37Å	1.37Å	Aromatic
C10	S14	sing	1.76Å	1.80Å	Aromatic
C13	C12	doub	1.34Å	1.38Å	Aromatic
C13	S14	sing	1.76Å	1.66Å	Aromatic
C15	C20	sing	1.46Å	1.52Å	Aromatic
C15	C07	doub	1.36Å	1.39Å	Aromatic
C15	C16	sing	1.51Å	1.45Å
C17	O18	doub	1.21Å	1.20Å
C17	O19	sing	1.34Å	1.22Å
C20	C21	doub	1.40Å	1.44Å	Aromatic
C20	C05	sing	1.41Å	1.43Å	Aromatic
C21	C02	sing	1.37Å	1.42Å	Aromatic
C01	C02	sing	1.51Å	1.56Å
C02	C03	doub	1.39Å	1.42Å	Aromatic
C03	C04	sing	1.38Å	1.41Å	Aromatic
C04	C05	doub	1.39Å	1.42Å	Aromatic
C05	O06	sing	1.35Å	1.35Å	Aromatic
O06	C07	sing	1.35Å	1.39Å	Aromatic
C07	C08	sing	1.43Å	1.49Å
C08	C09	trip	1.17Å	1.23Å
C11	C12	sing	1.38Å	1.40Å	Aromatic
C16	C17	sing	1.51Å	1.85Å
C13	H1	sing	1.08Å	1.08Å
C21	H2	sing	1.08Å	1.08Å
C01	H3	sing	1.09Å	1.10Å
C01	H4	sing	1.09Å	1.10Å
C01	H5	sing	1.09Å	1.10Å
C03	H6	sing	1.08Å	1.08Å
C04	H7	sing	1.08Å	1.08Å
C11	H8	sing	1.08Å	1.08Å
C12	H9	sing	1.08Å	1.08Å
C16	H10	sing	1.09Å	1.10Å
C16	H11	sing	1.09Å	1.10Å
O19	H12	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C09	C10	C11	127.1°	125.3°
C09	C10	S14	121.4°	125.4°
C10	C09	C08	176.3°	180.0°
C11	C10	S14	111.4°	109.3°
C10	C11	C12	109.4°	114.4°
C10	C11	H8	125.3°	122.9°
C10	S14	C13	91.0°	91.1°
C12	C13	S14	111.4°	110.0°
C13	C12	C11	116.7°	115.2°
C12	C13	H1	124.3°	124.9°
C13	C12	H9	121.6°	122.4°
S14	C13	H1	124.3°	125.0°
C20	C15	C07	107.2°	106.1°
C20	C15	C16	130.6°	127.0°
C15	C20	C21	140.4°	134.2°
C15	C20	C05	102.7°	105.7°
C07	C15	C16	122.2°	126.9°
C15	C07	O06	108.7°	109.7°
C15	C07	C08	131.7°	125.1°
C15	C16	C17	108.8°	109.5°
C15	C16	H10	109.7°	109.5°
C15	C16	H11	109.7°	109.5°
O18	C17	O19	140.4°	120.0°
O18	C17	C16	111.7°	120.0°
O19	C17	C16	107.9°	120.0°
C17	O19	H12	109.5°	116.9°
C21	C20	C05	116.9°	120.1°
C20	C21	C02	121.9°	119.8°
C20	C21	H2	119.1°	120.2°
C20	C05	C04	122.3°	119.2°
C20	C05	O06	111.1°	107.6°
C21	C02	C01	122.1°	119.8°
C21	C02	C03	118.6°	120.4°
C02	C21	H2	119.1°	120.1°
C01	C02	C03	119.3°	119.8°
C02	C01	H3	109.5°	109.5°
C02	C01	H4	109.5°	109.4°
C02	C01	H5	109.5°	109.5°
C02	C03	C04	121.4°	120.7°
C02	C03	H6	119.3°	119.7°
C03	C04	C05	118.9°	119.9°
C04	C03	H6	119.3°	119.6°
C03	C04	H7	120.6°	120.0°
C04	C05	O06	126.5°	133.2°
C05	C04	H7	120.5°	120.1°
C05	O06	C07	110.3°	110.9°
O06	C07	C08	119.7°	125.2°
C07	C08	C09	175.5°	180.0°
C12	C11	H8	125.3°	122.8°
C11	C12	H9	121.6°	122.4°
C17	C16	H10	109.6°	109.5°
C17	C16	H11	109.7°	109.4°
H3	C01	H4	109.5°	109.4°
H3	C01	H5	109.5°	109.5°
H4	C01	H5	109.4°	109.5°
H10	C16	H11	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C09	C10	C11	S14	179.7°	179.8°
C09	C10	S14	C13	178.1°	179.9°
C10	C09	C08	C07	14.5°	NaN°
C09	C10	C11	C12	178.5°	180.0°
C09	C10	C11	H8	1.5°	0.0°
C10	C11	C12	C13	0.0°	0.0°
C11	C10	S14	C13	1.6°	0.3°
C11	C10	C09	C08	22.4°	160.6°
C10	C11	C12	H8	180.0°	179.9°
C10	C11	C12	H9	180.0°	179.8°
C10	S14	C13	C12	1.5°	0.3°
S14	C10	C09	C08	157.9°	19.6°
S14	C10	C11	C12	1.1°	0.2°
C10	S14	C13	H1	178.5°	179.9°
S14	C10	C11	H8	178.9°	179.8°
C12	C13	S14	H1	180.0°	179.8°
C13	C12	C11	H9	180.0°	179.7°
C13	C12	C11	H8	180.0°	180.0°
S14	C13	C12	C11	1.2°	0.2°
S14	C13	C12	H9	178.8°	180.0°
C20	C15	C07	C16	179.0°	179.7°
C15	C20	C21	C05	178.0°	180.0°
C15	C20	C21	C02	178.9°	180.0°
C15	C20	C05	C04	179.4°	180.0°
C15	C20	C05	O06	1.2°	0.0°
C20	C15	C07	O06	1.2°	0.0°
C20	C15	C07	C08	179.4°	180.0°
C20	C15	C16	C17	71.4°	90.0°
C15	C20	C21	H2	1.1°	0.0°
C20	C15	C16	H10	48.5°	150.0°
C20	C15	C16	H11	168.7°	30.0°
C07	C15	C20	C21	179.7°	180.0°
C07	C15	C20	C05	1.5°	0.0°
C15	C07	O06	C05	0.4°	0.0°
C15	C07	O06	C08	179.5°	180.0°
C15	C07	C08	C09	173.8°	160.6°
C07	C15	C16	C17	107.3°	90.3°
C07	C15	C16	H10	132.8°	29.7°
C07	C15	C16	H11	12.6°	149.7°
C15	C16	C17	O18	114.6°	0.0°
C15	C16	C17	O19	64.2°	180.0°
C16	C15	C20	C21	1.4°	0.2°
C16	C15	C20	C05	179.6°	179.7°
C16	C15	C07	O06	179.8°	179.7°
C16	C15	C07	C08	0.4°	0.3°
C15	C16	C17	H10	119.9°	120.0°
C15	C16	C17	H11	119.9°	120.0°
C15	C16	H10	H11	120.3°	120.0°
O18	C17	O19	C16	178.3°	180.0°
O18	C17	C16	H10	5.3°	120.0°
O18	C17	C16	H11	125.5°	120.0°
O18	C17	O19	H12	0.0°	0.0°
O19	C17	C16	H10	175.9°	60.0°
O19	C17	C16	H11	55.7°	60.0°
C20	C21	C02	H2	180.0°	180.0°
C20	C21	C02	C01	179.7°	180.0°
C20	C21	C02	C03	0.6°	0.0°
C21	C20	C05	C04	0.7°	0.0°
C21	C20	C05	O06	180.0°	180.0°
C05	C20	C21	C02	0.8°	0.0°
C20	C05	C04	C03	0.2°	0.1°
C20	C05	C04	O06	179.3°	180.0°
C20	C05	O06	C07	0.6°	0.0°
C05	C20	C21	H2	179.2°	180.0°
C20	C05	C04	H7	179.7°	180.0°
C21	C02	C01	C03	179.7°	180.0°
C21	C02	C03	C04	0.1°	0.0°
C21	C02	C01	H3	90.1°	90.1°
C21	C02	C01	H4	149.8°	150.0°
C21	C02	C01	H5	29.9°	30.0°
C21	C02	C03	H6	179.9°	180.0°
C01	C02	C03	C04	179.9°	180.0°
C01	C02	C21	H2	0.3°	0.0°
C02	C01	H3	H4	120.0°	119.9°
C02	C01	H3	H5	120.0°	120.1°
C02	C01	H4	H5	120.0°	120.0°
C01	C02	C03	H6	0.1°	0.1°
C02	C03	C04	H6	180.0°	180.0°
C02	C03	C04	C05	0.0°	0.0°
C03	C02	C21	H2	179.4°	180.0°
C03	C02	C01	H3	90.1°	90.0°
C03	C02	C01	H4	29.9°	30.0°
C03	C02	C01	H5	149.9°	150.0°
C02	C03	C04	H7	180.0°	180.0°
C03	C04	C05	H7	180.0°	180.0°
C03	C04	C05	O06	179.5°	180.0°
C04	C05	O06	C07	179.9°	180.0°
C05	C04	C03	H6	180.0°	179.9°
C05	O06	C07	C08	179.9°	180.0°
O06	C05	C04	H7	0.5°	0.0°
O06	C07	C08	C09	6.9°	19.4°
C11	C12	C13	H1	178.8°	180.0°
C17	C16	H10	H11	120.3°	120.0°
C16	C17	O19	H12	178.3°	180.0°
H1	C13	C12	H9	1.2°	0.2°
H3	C01	H4	H5	120.0°	120.0°
H6	C03	C04	H7	0.0°	0.0°
H8	C11	C12	H9	0.0°	0.3°

Release date:	2021-03-10
Definition date:	2020-03-10
Last modified:	2021-03-05
Release status:	REL
Processing site:	RCSB
Derived from:	6W42