WCK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	C	sing	1.38Å	1.41Å
C	N1	doub	1.30Å	1.38Å	Aromatic
C	S	sing	1.71Å	1.78Å	Aromatic
N1	C1	sing	1.31Å	1.49Å	Aromatic
S	C3	sing	1.76Å	1.78Å	Aromatic
C1	C2	sing	1.51Å	1.21Å
C1	C3	doub	1.35Å	1.38Å	Aromatic
C3	C4	sing	1.47Å	1.47Å
C4	C7	doub	1.40Å	1.41Å	Aromatic
C4	N2	sing	1.34Å	1.39Å	Aromatic
C7	C6	sing	1.38Å	1.45Å	Aromatic
C16	O	sing	1.43Å	1.46Å
C16	C17	sing	1.53Å	1.56Å
O	C15	sing	1.43Å	1.46Å
C17	N5	sing	1.47Å	1.52Å
N2	C5	doub	1.32Å	1.42Å	Aromatic
C6	N3	doub	1.33Å	1.38Å	Aromatic
C10	C9	doub	1.38Å	1.45Å	Aromatic
C10	C11	sing	1.39Å	1.44Å	Aromatic
N5	C11	sing	1.40Å	1.54Å
N5	C14	sing	1.47Å	1.54Å
C15	C14	sing	1.53Å	1.58Å
C9	C8	sing	1.39Å	1.42Å	Aromatic
C5	N3	sing	1.33Å	1.35Å	Aromatic
C5	N4	sing	1.39Å	1.50Å
C11	C12	doub	1.39Å	1.42Å	Aromatic
C8	N4	sing	1.40Å	1.51Å
C8	C13	doub	1.39Å	1.40Å	Aromatic
C12	C13	sing	1.38Å	1.45Å	Aromatic
C14	H141	sing	1.09Å	1.10Å
C14	H142	sing	1.09Å	1.10Å
C15	H152	sing	1.09Å	1.10Å
C15	H151	sing	1.09Å	1.10Å
C16	H162	sing	1.09Å	1.10Å
C16	H161	sing	1.09Å	1.10Å
C17	H171	sing	1.09Å	1.10Å
C17	H172	sing	1.09Å	1.10Å
C12	H12	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
N4	H1	sing	0.97Å	1.00Å
C6	H6	sing	1.08Å	1.08Å
C7	H7C1	sing	1.08Å	1.08Å
C2	H2C3	sing	1.09Å	1.10Å
C2	H2C1	sing	1.09Å	1.10Å
C2	H2C2	sing	1.09Å	1.10Å
N	HN1	sing	0.97Å	1.00Å
N	HN2	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N	C	N1	127.9°	124.9°
N	C	S	122.9°	124.9°
C	N	HN1	109.5°	119.9°
C	N	HN2	109.4°	120.0°
N1	C	S	109.2°	110.3°
C	N1	C1	112.4°	117.1°
C	S	C3	95.2°	90.4°
N1	C1	C2	124.7°	122.8°
N1	C1	C3	116.0°	114.3°
S	C3	C1	107.1°	107.9°
S	C3	C4	121.9°	126.0°
C2	C1	C3	118.7°	122.9°
C1	C2	H2C3	109.5°	109.5°
C1	C2	H2C1	109.5°	109.5°
C1	C2	H2C2	109.5°	109.5°
C1	C3	C4	130.9°	126.0°
C3	C4	C7	120.4°	120.6°
C3	C4	N2	119.2°	120.5°
C7	C4	N2	120.4°	118.9°
C4	C7	C6	118.2°	118.4°
C4	C7	H7C1	120.9°	120.7°
C4	N2	C5	117.9°	120.5°
C7	C6	N3	120.7°	119.3°
C7	C6	H6	119.6°	120.3°
C6	C7	H7C1	120.9°	120.8°
O	C16	C17	118.6°	109.3°
C16	O	C15	117.1°	113.7°
O	C16	H162	107.1°	109.5°
O	C16	H161	107.2°	109.5°
C16	C17	N5	116.2°	109.3°
C17	C16	H162	107.2°	109.5°
C17	C16	H161	107.2°	109.5°
C16	C17	H171	107.7°	109.5°
C16	C17	H172	107.7°	109.5°
O	C15	C14	108.8°	109.3°
O	C15	H152	109.6°	109.5°
O	C15	H151	109.7°	109.5°
C17	N5	C11	113.4°	111.0°
C17	N5	C14	99.5°	110.7°
N5	C17	H171	107.8°	109.4°
N5	C17	H172	107.8°	109.5°
N2	C5	N3	124.2°	121.8°
N2	C5	N4	117.5°	119.1°
C6	N3	C5	118.6°	121.0°
N3	C6	H6	119.6°	120.4°
C9	C10	C11	123.5°	120.0°
C10	C9	C8	120.2°	120.1°
C9	C10	H10	118.2°	120.0°
C10	C9	H9	119.9°	120.0°
C10	C11	N5	120.9°	120.0°
C10	C11	C12	114.2°	120.0°
C11	C10	H10	118.3°	120.0°
C11	N5	C14	128.7°	111.1°
N5	C11	C12	123.5°	120.0°
N5	C14	C15	107.7°	109.3°
N5	C14	H141	109.9°	109.5°
N5	C14	H142	109.9°	109.5°
C15	C14	H141	109.9°	109.6°
C15	C14	H142	109.9°	109.5°
C14	C15	H152	109.7°	109.5°
C14	C15	H151	109.6°	109.5°
C9	C8	N4	121.2°	120.0°
C9	C8	C13	117.4°	120.0°
C8	C9	H9	119.8°	120.0°
N3	C5	N4	118.3°	119.1°
C5	N4	C8	122.9°	120.0°
C5	N4	H1	118.6°	120.0°
C11	C12	C13	122.6°	120.0°
C11	C12	H12	118.7°	120.1°
N4	C8	C13	121.4°	120.0°
C8	N4	H1	118.6°	120.0°
C8	C13	C12	121.9°	120.0°
C8	C13	H13	119.0°	120.0°
C13	C12	H12	118.7°	120.0°
C12	C13	H13	119.0°	119.9°
H141	C14	H142	109.5°	109.5°
H152	C15	H151	109.5°	109.6°
H162	C16	H161	109.5°	109.4°
H171	C17	H172	109.5°	109.6°
H2C3	C2	H2C1	109.5°	109.5°
H2C3	C2	H2C2	109.5°	109.5°
H2C1	C2	H2C2	109.4°	109.4°
HN1	N	HN2	109.5°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	C	N1	S	179.8°	180.0°
N	C	N1	C1	179.1°	180.0°
N	C	S	C3	179.4°	179.9°
C	N	HN1	HN2	120.0°	179.9°
N1	C	S	C3	0.4°	0.2°
C	N1	C1	C2	174.0°	179.9°
C	N1	C1	C3	2.8°	0.2°
N1	C	N	HN1	0.0°	0.1°
N1	C	N	HN2	120.0°	180.0°
S	C	N1	C1	1.1°	0.1°
C	S	C3	C1	1.9°	0.3°
C	S	C3	C4	179.8°	180.0°
S	C	N	HN1	179.7°	179.9°
S	C	N	HN2	60.2°	0.1°
N1	C1	C3	S	2.9°	0.3°
N1	C1	C2	C3	171.0°	179.9°
N1	C1	C3	C4	179.0°	180.0°
N1	C1	C2	H2C3	0.0°	89.9°
N1	C1	C2	H2C1	120.0°	30.1°
N1	C1	C2	H2C2	120.0°	150.1°
S	C3	C1	C2	174.7°	179.8°
S	C3	C1	C4	178.1°	179.7°
S	C3	C4	C7	18.0°	0.0°
S	C3	C4	N2	162.9°	179.2°
C2	C1	C3	C4	7.2°	0.1°
C1	C2	H2C3	H2C1	120.0°	120.0°
C1	C2	H2C3	H2C2	120.0°	120.0°
C1	C2	H2C1	H2C2	120.0°	120.0°
C1	C3	C4	C7	164.2°	179.7°
C1	C3	C4	N2	14.9°	0.5°
C3	C1	C2	H2C3	171.1°	89.9°
C3	C1	C2	H2C1	51.0°	150.0°
C3	C1	C2	H2C2	68.9°	30.1°
C3	C4	C7	N2	179.1°	179.2°
C3	C4	C7	C6	180.0°	180.0°
C3	C4	N2	C5	179.9°	179.7°
C3	C4	C7	H7C1	0.0°	0.6°
C4	C7	C6	H7C1	180.0°	179.4°
C7	C4	N2	C5	1.0°	0.6°
C4	C7	C6	N3	0.3°	0.5°
C4	C7	C6	H6	179.7°	179.4°
N2	C4	C7	C6	0.9°	0.8°
C4	N2	C5	N3	0.5°	0.0°
C4	N2	C5	N4	179.5°	179.7°
N2	C4	C7	H7C1	179.1°	179.7°
C7	C6	N3	H6	180.0°	180.0°
C7	C6	N3	C5	0.2°	0.0°
O	C16	C17	H162	121.3°	120.0°
O	C16	C17	H161	121.3°	120.0°
O	C16	C17	N5	11.0°	56.9°
C16	O	C15	C14	8.3°	58.6°
C16	O	C15	H152	128.2°	61.3°
C16	O	C15	H151	111.6°	178.6°
O	C16	H162	H161	115.9°	120.1°
O	C16	C17	H171	109.9°	176.7°
O	C16	C17	H172	132.0°	63.0°
C17	C16	O	C15	28.4°	58.7°
C16	C17	N5	H171	121.0°	120.0°
C16	C17	N5	H172	121.0°	119.9°
C16	C17	N5	C11	178.7°	177.6°
C16	C17	N5	C14	39.0°	58.6°
C17	C16	H162	H161	115.9°	120.1°
C16	C17	H171	H172	116.9°	120.2°
O	C15	C14	N5	64.8°	56.9°
O	C15	C14	H152	119.9°	119.9°
O	C15	C14	H151	119.9°	120.0°
O	C15	C14	H141	175.5°	63.1°
O	C15	C14	H142	54.9°	176.8°
O	C15	H152	H151	120.3°	120.1°
C15	O	C16	H162	149.7°	61.4°
C15	O	C16	H161	93.0°	178.6°
C17	N5	C11	C10	0.7°	0.3°
C17	N5	C11	C14	125.2°	123.6°
C17	N5	C14	C15	77.8°	58.6°
C17	N5	C11	C12	166.2°	180.0°
C17	N5	C14	H141	162.4°	61.4°
C17	N5	C14	H142	41.9°	178.5°
N5	C17	C16	H162	132.3°	63.1°
N5	C17	C16	H161	110.3°	176.9°
N5	C17	H171	H172	116.9°	120.1°
N2	C5	N3	C6	0.1°	0.3°
N2	C5	N3	N4	180.0°	179.6°
N2	C5	N4	C8	21.7°	174.7°
N2	C5	N4	H1	158.3°	5.2°
C6	N3	C5	N4	179.9°	180.0°
N3	C6	C7	H7C1	179.7°	179.9°
C9	C10	C11	H10	180.0°	180.0°
C9	C10	C11	N5	171.3°	180.0°
C10	C9	C8	H9	180.0°	180.0°
C9	C10	C11	C12	4.5°	0.3°
C10	C9	C8	N4	179.1°	180.0°
C10	C9	C8	C13	0.3°	0.3°
C10	C11	N5	C12	165.5°	179.7°
C10	C11	N5	C14	125.9°	123.9°
C11	C10	C9	C8	2.3°	0.0°
C10	C11	C12	C13	4.3°	0.2°
C10	C11	C12	H12	175.7°	179.7°
C11	C10	C9	H9	177.7°	180.0°
C11	N5	C14	C15	151.6°	177.6°
N5	C11	C12	C13	170.7°	179.9°
C11	N5	C14	H141	31.9°	62.4°
C11	N5	C14	H142	88.6°	57.7°
C11	N5	C17	H171	60.4°	57.7°
C11	N5	C17	H172	57.7°	62.5°
N5	C11	C12	H12	9.3°	0.0°
N5	C11	C10	H10	8.7°	0.0°
N5	C14	C15	H141	119.7°	120.0°
N5	C14	C15	H142	119.7°	119.9°
C14	N5	C11	C12	68.6°	56.4°
N5	C14	H141	H142	120.8°	120.0°
N5	C14	C15	H152	175.3°	63.0°
N5	C14	C15	H151	55.1°	176.8°
C14	N5	C17	H171	159.9°	178.5°
C14	N5	C17	H172	82.0°	61.4°
C15	C14	H141	H142	120.8°	120.1°
C14	C15	H152	H151	120.3°	120.1°
C9	C8	N4	C5	39.4°	141.2°
C9	C8	N4	C13	178.8°	179.7°
C9	C8	C13	C12	0.4°	0.3°
C9	C8	C13	H13	179.6°	179.7°
C8	C9	C10	H10	177.7°	180.0°
C9	C8	N4	H1	140.6°	38.9°
N3	C5	N4	C8	158.2°	5.6°
N3	C5	N4	H1	21.7°	174.4°
C5	N3	C6	H6	179.8°	180.0°
C5	N4	C8	H1	180.0°	179.9°
C5	N4	C8	C13	139.4°	39.1°
C11	C12	C13	C8	2.1°	0.1°
C11	C12	C13	H12	180.0°	179.9°
C11	C12	C13	H13	177.9°	180.0°
C12	C11	C10	H10	175.5°	179.7°
N4	C8	C13	C12	179.2°	179.9°
N4	C8	C13	H13	0.8°	0.0°
N4	C8	C9	H9	0.9°	0.0°
C8	C13	C12	H13	180.0°	179.9°
C8	C13	C12	H12	177.9°	180.0°
C13	C8	C9	H9	179.7°	179.7°
C13	C8	N4	H1	40.6°	140.8°
H141	C14	C15	H152	55.6°	177.0°
H141	C14	C15	H151	64.6°	56.8°
H142	C14	C15	H152	65.0°	56.9°
H142	C14	C15	H151	174.8°	63.3°
H162	C16	C17	H171	11.4°	56.8°
H162	C16	C17	H172	106.7°	177.0°
H161	C16	C17	H171	128.7°	63.3°
H161	C16	C17	H172	10.7°	56.9°
H12	C12	C13	H13	2.1°	0.0°
H10	C10	C9	H9	2.4°	0.0°
H6	C6	C7	H7C1	0.3°	0.0°
H2C3	C2	H2C1	H2C2	120.0°	120.0°

Release date:	2024-04-17
Definition date:	2023-09-29
Last modified:	2024-04-12
Release status:	REL
Processing site:	RCSB
Derived from:	8UDC