W9K

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C01	C02	sing	1.49Å	1.51Å
C01	S03	sing	1.82Å	1.83Å
C01	C04	sing	1.51Å	1.59Å
C01	C05	sing	1.52Å	1.54Å
C02	C06	doub	1.32Å	1.38Å
S03	C07	sing	1.77Å	1.77Å
C04	N08	sing	1.32Å	1.47Å
C04	O09	doub	1.21Å	1.33Å
C05	C10	sing	1.54Å	1.52Å
C06	C11	sing	1.48Å	1.48Å
C06	S12	sing	1.76Å	1.73Å
C07	N08	sing	1.33Å	1.38Å
C07	O13	doub	1.22Å	1.20Å
C10	S12	sing	1.82Å	1.78Å
C11	C14	doub	1.40Å	1.41Å	Aromatic
C11	C15	sing	1.39Å	1.44Å	Aromatic
C14	C16	sing	1.38Å	1.38Å	Aromatic
C15	C17	doub	1.38Å	1.39Å	Aromatic
C16	C18	doub	1.39Å	1.42Å	Aromatic
C17	C18	sing	1.39Å	1.41Å	Aromatic
C18	O19	sing	1.36Å	1.40Å
C02	H21	sing	1.08Å	1.08Å
C05	H22	sing	1.09Å	1.10Å
C05	H23	sing	1.09Å	1.10Å
C10	H26	sing	1.09Å	1.10Å
C10	H25	sing	1.09Å	1.10Å
C15	H28	sing	1.08Å	1.08Å
C16	H29	sing	1.08Å	1.08Å
C17	H30	sing	1.08Å	1.08Å
N08	H24	sing	0.97Å	1.00Å
C14	H27	sing	1.08Å	1.08Å
O19	H1	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C02	C01	S03	109.5°	109.9°
C02	C01	C04	107.3°	110.5°
C02	C01	C05	111.0°	113.4°
C01	C02	C06	131.0°	127.1°
C01	C02	H21	114.5°	116.5°
S03	C01	C04	106.3°	103.0°
S03	C01	C05	109.6°	109.5°
C01	S03	C07	91.5°	94.2°
C04	C01	C05	113.0°	110.0°
C01	C04	N08	112.7°	113.8°
C01	C04	O09	126.4°	123.1°
C01	C05	C10	107.9°	109.4°
C01	C05	H22	109.8°	109.5°
C01	C05	H23	109.8°	109.5°
C02	C06	C11	123.8°	118.7°
C02	C06	S12	123.3°	122.6°
C06	C02	H21	114.5°	116.4°
S03	C07	N08	117.4°	107.7°
S03	C07	O13	119.1°	126.1°
N08	C04	O09	120.9°	123.1°
C04	N08	C07	110.7°	121.3°
C04	N08	H24	124.6°	119.4°
C05	C10	S12	117.7°	107.6°
C10	C05	H22	109.9°	109.5°
C10	C05	H23	109.9°	109.5°
C05	C10	H26	107.4°	109.8°
C05	C10	H25	107.4°	109.9°
C11	C06	S12	112.8°	118.7°
C06	C11	C14	122.0°	120.1°
C06	C11	C15	119.9°	120.1°
C06	S12	C10	94.9°	102.1°
N08	C07	O13	122.8°	126.2°
C07	N08	H24	124.7°	119.3°
S12	C10	H26	107.4°	109.9°
S12	C10	H25	107.4°	109.8°
C14	C11	C15	118.1°	119.9°
C11	C14	C16	120.1°	119.9°
C11	C14	H27	120.0°	120.0°
C11	C15	C17	121.7°	119.9°
C11	C15	H28	119.1°	120.1°
C14	C16	C18	121.7°	120.1°
C14	C16	H29	119.2°	120.0°
C16	C14	H27	119.9°	120.1°
C15	C17	C18	118.8°	120.0°
C17	C15	H28	119.2°	120.0°
C15	C17	H30	120.6°	120.0°
C16	C18	C17	119.6°	120.2°
C16	C18	O19	123.5°	120.0°
C18	C16	H29	119.1°	119.9°
C17	C18	O19	116.8°	119.9°
C18	C17	H30	120.6°	120.0°
C18	O19	H1	109.5°	114.0°
H22	C05	H23	109.5°	109.5°
H26	C10	H25	109.5°	109.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C02	C01	S03	C04	115.6°	117.8°
C02	C01	S03	C05	122.0°	125.2°
C02	C01	C04	C05	122.8°	126.0°
C01	C02	C06	H21	180.0°	180.0°
C02	C01	S03	C07	105.5°	117.8°
C02	C01	C04	N08	109.6°	117.4°
C02	C01	C04	O09	68.1°	62.6°
C02	C01	C05	C10	42.0°	57.1°
C01	C02	C06	C11	178.6°	179.2°
C01	C02	C06	S12	2.1°	0.8°
C02	C01	C05	H22	161.8°	62.9°
C02	C01	C05	H23	77.7°	177.0°
S03	C01	C04	C05	120.2°	116.6°
S03	C01	C02	C06	111.9°	143.3°
S03	C01	C04	N08	7.5°	0.0°
S03	C01	C04	O09	174.9°	180.0°
S03	C01	C05	C10	79.0°	179.8°
C01	S03	C07	N08	11.9°	0.0°
C01	S03	C07	O13	159.7°	180.0°
S03	C01	C02	H21	68.1°	36.7°
S03	C01	C05	H22	40.7°	60.2°
S03	C01	C05	H23	161.2°	59.8°
C04	C01	C02	C06	133.2°	103.6°
C04	C01	S03	C07	10.1°	0.0°
C01	C04	N08	O09	177.8°	180.0°
C04	C01	C05	C10	162.7°	67.2°
C01	C04	N08	C07	0.4°	0.0°
C04	C01	C02	H21	46.8°	76.4°
C04	C01	C05	H22	77.5°	172.8°
C04	C01	C05	H23	42.9°	52.7°
C01	C04	N08	H24	179.6°	179.9°
C05	C01	C02	C06	9.2°	20.5°
C05	C01	S03	C07	132.5°	117.0°
C05	C01	C04	N08	127.7°	116.7°
C05	C01	C04	O09	54.7°	63.4°
C01	C05	C10	H22	119.7°	120.0°
C01	C05	C10	H23	119.7°	119.9°
C01	C05	C10	S12	71.6°	70.4°
C05	C01	C02	H21	170.8°	159.5°
C01	C05	H22	H23	120.7°	120.0°
C01	C05	C10	H26	49.5°	170.0°
C01	C05	C10	H25	167.2°	49.1°
C02	C06	C11	S12	176.8°	180.0°
C02	C06	S12	C10	16.4°	13.5°
C02	C06	C11	C14	23.5°	46.5°
C02	C06	C11	C15	154.2°	133.1°
S03	C07	N08	C04	9.1°	0.0°
S03	C07	N08	O13	171.3°	180.0°
S03	C07	N08	H24	170.9°	180.0°
C04	N08	C07	H24	180.0°	180.0°
C04	N08	C07	O13	162.2°	180.0°
O09	C04	N08	C07	177.4°	180.0°
O09	C04	N08	H24	2.6°	0.0°
C05	C10	S12	C06	53.8°	46.2°
C05	C10	S12	H26	121.2°	119.5°
C05	C10	S12	H25	121.2°	119.5°
C10	C05	H22	H23	120.8°	120.1°
C05	C10	H26	H25	116.2°	120.9°
C11	C06	S12	C10	160.4°	166.5°
C06	C11	C14	C15	177.7°	179.6°
C06	C11	C14	C16	179.7°	179.7°
C06	C11	C15	C17	177.6°	180.0°
C11	C06	C02	H21	1.4°	0.8°
C06	C11	C15	H28	2.4°	0.0°
C06	C11	C14	H27	0.4°	0.0°
S12	C06	C11	C14	159.7°	133.5°
S12	C06	C11	C15	22.7°	46.9°
S12	C06	C02	H21	177.9°	179.2°
C06	S12	C10	H26	67.4°	165.7°
C06	S12	C10	H25	175.0°	73.4°
O13	C07	N08	H24	17.8°	0.1°
S12	C10	C05	H22	168.6°	49.5°
S12	C10	C05	H23	48.1°	169.7°
S12	C10	H26	H25	116.3°	120.9°
C11	C14	C16	H27	180.0°	179.7°
C14	C11	C15	C17	0.2°	0.3°
C11	C14	C16	C18	2.0°	0.6°
C14	C11	C15	H28	179.8°	179.7°
C11	C14	C16	H29	178.0°	179.7°
C15	C11	C14	C16	1.9°	0.7°
C11	C15	C17	H28	180.0°	180.0°
C11	C15	C17	C18	2.2°	0.0°
C11	C15	C17	H30	177.8°	180.0°
C15	C11	C14	H27	178.1°	179.7°
C14	C16	C18	H29	180.0°	179.7°
C14	C16	C18	C17	0.0°	0.3°
C14	C16	C18	O19	179.2°	180.0°
C15	C17	C18	C16	2.2°	0.0°
C15	C17	C18	H30	180.0°	180.0°
C15	C17	C18	O19	177.1°	179.7°
C16	C18	C17	O19	179.3°	179.7°
C16	C18	C17	H30	177.9°	180.0°
C18	C16	C14	H27	178.0°	179.7°
C16	C18	O19	H1	180.0°	89.9°
C18	C17	C15	H28	177.8°	180.0°
C17	C18	C16	H29	179.9°	180.0°
C17	C18	O19	H1	0.7°	89.8°
O19	C18	C16	H29	0.8°	0.3°
O19	C18	C17	H30	2.9°	0.3°
H22	C05	C10	H26	70.2°	70.0°
H22	C05	C10	H25	47.4°	169.1°
H23	C05	C10	H26	169.3°	50.1°
H23	C05	C10	H25	73.1°	70.8°
H28	C15	C17	H30	2.2°	0.0°
H29	C16	C14	H27	2.0°	0.0°

Release date:	2023-06-14
Definition date:	2023-05-09
Last modified:	2023-06-09
Release status:	REL
Processing site:	RCSB
Derived from:	7FYS