WHS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C	sing	1.51Å	1.48Å
C1	C2	doub	1.33Å	1.35Å	Aromatic
C2	S	sing	1.76Å	1.72Å	Aromatic
S	C3	sing	1.71Å	1.77Å	Aromatic
N	C3	sing	1.39Å	1.37Å
C4	N	sing	1.47Å	1.49Å
C5	C4	sing	1.53Å	1.53Å
C5	C6	sing	1.54Å	1.54Å
C6	C7	sing	1.55Å	1.52Å
C7	C8	sing	1.55Å	1.54Å
C8	O	sing	1.44Å	1.41Å
O	C5	sing	1.44Å	1.42Å
C3	N1	doub	1.30Å	1.33Å	Aromatic
N1	C1	sing	1.32Å	1.42Å	Aromatic
C4	H5	sing	1.09Å	1.10Å
C4	H6	sing	1.09Å	1.10Å
C5	H7	sing	1.09Å	1.10Å
C6	H9	sing	1.09Å	1.10Å
C6	H8	sing	1.09Å	1.10Å
C7	H11	sing	1.09Å	1.10Å
C7	H10	sing	1.09Å	1.10Å
C8	H13	sing	1.09Å	1.10Å
C8	H12	sing	1.09Å	1.10Å
N	H4	sing	0.97Å	1.00Å
C	H2	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å
C	H	sing	1.09Å	1.10Å
C2	H3	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	C1	C2	123.9°	122.7°
C	C1	N1	120.5°	122.7°
C1	C	H2	109.5°	109.5°
C1	C	H1	109.5°	109.5°
C1	C	H	109.5°	109.5°
C1	C2	S	111.7°	108.1°
C2	C1	N1	115.6°	114.6°
C1	C2	H3	124.1°	126.0°
C2	S	C3	88.8°	90.4°
S	C2	H3	124.2°	126.0°
S	C3	N	123.3°	125.0°
S	C3	N1	114.6°	110.1°
C3	N	C4	125.1°	120.0°
N	C3	N1	122.1°	124.9°
C3	N	H4	105.4°	120.0°
N	C4	C5	109.1°	109.5°
N	C4	H5	109.5°	109.5°
N	C4	H6	109.6°	109.5°
C4	N	H4	105.4°	120.0°
C4	C5	C6	110.3°	109.9°
C4	C5	O	108.0°	109.9°
C5	C4	H5	109.6°	109.4°
C5	C4	H6	109.6°	109.5°
C4	C5	H7	109.8°	109.8°
C5	C6	C7	104.3°	104.2°
C6	C5	O	107.7°	107.3°
C6	C5	H7	109.6°	109.9°
C5	C6	H9	110.7°	110.5°
C5	C6	H8	110.8°	110.5°
C6	C7	C8	104.0°	102.1°
C7	C6	H9	110.8°	110.5°
C7	C6	H8	110.7°	110.5°
C6	C7	H11	110.8°	110.9°
C6	C7	H10	110.8°	111.0°
C7	C8	O	106.2°	103.5°
C8	C7	H11	110.8°	110.9°
C8	C7	H10	110.8°	110.9°
C7	C8	H13	110.3°	110.6°
C7	C8	H12	110.3°	110.6°
C8	O	C5	110.6°	107.0°
O	C8	H13	110.3°	110.6°
O	C8	H12	110.3°	110.6°
O	C5	H7	111.4°	110.0°
C3	N1	C1	109.3°	116.9°
H5	C4	H6	109.4°	109.5°
H9	C6	H8	109.5°	110.6°
H11	C7	H10	109.5°	110.8°
H13	C8	H12	109.4°	110.7°
H2	C	H1	109.4°	109.5°
H2	C	H	109.5°	109.5°
H1	C	H	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	C1	C2	N1	177.3°	179.9°
C	C1	C2	S	176.4°	180.0°
C	C1	N1	C3	176.6°	180.0°
C1	C	H2	H1	120.0°	120.0°
C1	C	H2	H	120.0°	120.0°
C1	C	H1	H	120.0°	120.0°
C	C1	C2	H3	3.6°	0.1°
C1	C2	S	H3	180.0°	179.9°
C1	C2	S	C3	0.6°	0.0°
C2	C1	N1	C3	0.8°	0.0°
C2	C1	C	H2	177.2°	89.9°
C2	C1	C	H1	62.8°	30.0°
C2	C1	C	H	57.1°	150.1°
C2	S	C3	N	178.3°	180.0°
C2	S	C3	N1	0.2°	0.0°
S	C2	C1	N1	0.9°	0.0°
S	C3	N	N1	178.4°	180.0°
S	C3	N	C4	1.6°	0.0°
S	C3	N1	C1	0.3°	0.0°
S	C3	N	H4	123.7°	180.0°
C3	S	C2	H3	179.4°	179.9°
C3	N	C4	H4	122.1°	180.0°
C3	N	C4	C5	108.6°	180.0°
N	C3	N1	C1	178.8°	180.0°
C3	N	C4	H5	11.4°	60.1°
C3	N	C4	H6	131.4°	60.0°
N	C4	C5	H5	119.9°	120.0°
N	C4	C5	H6	120.0°	120.0°
N	C4	C5	C6	62.6°	180.0°
N	C4	C5	O	54.9°	62.1°
C4	N	C3	N1	176.8°	180.0°
N	C4	H5	H6	120.1°	120.0°
N	C4	C5	H7	176.5°	59.0°
C4	C5	C6	O	117.7°	119.4°
C4	C5	C6	H7	121.0°	120.9°
C4	C5	C6	C7	111.1°	121.5°
C4	C5	O	C8	130.2°	146.0°
C4	C5	O	H7	120.6°	121.1°
C5	C4	H5	H6	120.2°	120.0°
C4	C5	C6	H9	129.8°	119.9°
C4	C5	C6	H8	8.1°	2.8°
C5	C4	N	H4	129.3°	0.1°
C5	C6	C7	H9	119.2°	118.6°
C5	C6	C7	H8	119.2°	118.7°
C5	C6	C7	C8	19.9°	20.9°
C6	C5	O	C8	11.1°	26.6°
C6	C5	O	H7	120.2°	119.5°
C6	C5	C4	H5	177.5°	60.0°
C6	C5	C4	H6	57.4°	60.0°
C5	C6	H9	H8	122.4°	122.7°
C5	C6	C7	H11	139.0°	139.0°
C5	C6	C7	H10	99.2°	97.3°
C6	C7	C8	H11	119.1°	118.2°
C6	C7	C8	H10	119.2°	118.3°
C6	C7	C8	O	27.2°	37.1°
C7	C6	C5	O	6.6°	2.0°
C7	C6	C5	H7	127.9°	117.6°
C7	C6	H9	H8	122.4°	122.6°
C6	C7	H11	H10	122.6°	123.7°
C6	C7	C8	H13	92.3°	81.4°
C6	C7	C8	H12	146.7°	155.5°
C7	C8	O	H13	119.5°	118.5°
C7	C8	O	H12	119.5°	118.5°
C7	C8	O	C5	24.1°	40.1°
C8	C7	C6	H9	99.2°	97.7°
C8	C7	C6	H8	139.1°	139.6°
C8	C7	H11	H10	122.5°	123.6°
C7	C8	H13	H12	121.5°	123.0°
C8	O	C5	H7	109.1°	93.0°
O	C8	C7	H11	146.3°	155.2°
O	C8	C7	H10	92.0°	81.2°
O	C8	H13	H12	121.5°	123.0°
O	C5	C4	H5	65.0°	57.8°
O	C5	C4	H6	174.9°	177.8°
O	C5	C6	H9	112.6°	120.7°
O	C5	C6	H8	125.7°	116.6°
C5	O	C8	H13	95.4°	78.4°
C5	O	C8	H12	143.6°	158.6°
N1	C3	N	H4	54.7°	0.0°
N1	C1	C	H2	0.0°	90.0°
N1	C1	C	H1	120.0°	150.0°
N1	C1	C	H	120.0°	30.0°
N1	C1	C2	H3	179.1°	179.9°
H5	C4	C5	H7	56.6°	179.0°
H5	C4	N	H4	110.7°	120.0°
H6	C4	C5	H7	63.5°	61.0°
H6	C4	N	H4	9.4°	120.0°
H7	C5	C6	H9	8.8°	1.1°
H7	C5	C6	H8	112.9°	123.8°
H9	C6	C7	H11	19.9°	20.4°
H9	C6	C7	H10	141.6°	144.0°
H8	C6	C7	H11	101.8°	102.2°
H8	C6	C7	H10	20.0°	21.4°
H11	C7	C8	H13	26.8°	36.7°
H11	C7	C8	H12	94.2°	86.3°
H10	C7	C8	H13	148.5°	160.3°
H10	C7	C8	H12	27.5°	37.3°
H2	C	H1	H	120.0°	120.0°

Release date:	2020-11-11
Definition date:	2020-10-30
Last modified:	2020-11-06
Release status:	REL
Processing site:	RCSB
Derived from:	5RZI