WNQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C7	doub	1.22Å	1.22Å
O1	S	doub	1.42Å	1.43Å
C5	C4	doub	1.38Å	1.38Å	Aromatic
C5	C6	sing	1.40Å	1.39Å	Aromatic
C7	N2	sing	1.35Å	1.33Å
C7	C6	sing	1.48Å	1.50Å
C4	C3	sing	1.38Å	1.38Å	Aromatic
C6	C8	doub	1.40Å	1.39Å	Aromatic
C3	S	sing	1.76Å	1.76Å
C3	C9	doub	1.38Å	1.38Å	Aromatic
C8	C9	sing	1.38Å	1.38Å	Aromatic
S	O2	doub	1.42Å	1.42Å
S	N1	sing	1.66Å	1.65Å
N1	C10	sing	1.47Å	1.47Å
N1	C2	sing	1.47Å	1.47Å
C10	C11	sing	1.53Å	1.51Å
C2	C1	sing	1.53Å	1.54Å
C11	N	sing	1.47Å	1.46Å
C1	N	sing	1.47Å	1.47Å
N	C	sing	1.47Å	1.46Å
C8	H1	sing	1.08Å	1.08Å
N2	H2	sing	0.97Å	1.00Å
N2	H3	sing	0.97Å	1.00Å
C9	H4	sing	1.08Å	1.08Å
C1	H5	sing	1.09Å	1.10Å
C1	H6	sing	1.09Å	1.10Å
C5	H7	sing	1.08Å	1.08Å
C4	H8	sing	1.08Å	1.08Å
C2	H9	sing	1.09Å	1.10Å
C2	H10	sing	1.09Å	1.10Å
C10	H11	sing	1.09Å	1.10Å
C10	H12	sing	1.09Å	1.10Å
C11	H13	sing	1.09Å	1.10Å
C11	H14	sing	1.09Å	1.10Å
C	H16	sing	1.09Å	1.10Å
C	H17	sing	1.09Å	1.10Å
C	H18	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C7	N2	122.6°	120.0°
O	C7	C6	119.0°	120.0°
O1	S	C3	108.5°	106.4°
O1	S	O2	120.3°	123.2°
O1	S	N1	106.7°	106.4°
C4	C5	C6	120.7°	119.9°
C5	C4	C3	119.4°	120.1°
C4	C5	H7	119.6°	120.0°
C5	C4	H8	120.3°	119.9°
C5	C6	C7	123.6°	120.2°
C5	C6	C8	118.8°	119.7°
C6	C5	H7	119.7°	120.1°
N2	C7	C6	118.4°	120.0°
C7	N2	H2	120.0°	120.0°
C7	N2	H3	120.0°	120.0°
C7	C6	C8	117.7°	120.1°
C4	C3	S	119.8°	119.8°
C4	C3	C9	120.8°	120.3°
C3	C4	H8	120.3°	119.9°
C6	C8	C9	120.9°	119.9°
C6	C8	H1	119.5°	120.1°
S	C3	C9	119.3°	119.8°
C3	S	O2	107.7°	106.4°
C3	S	N1	105.9°	107.2°
C3	C9	C8	119.3°	120.1°
C3	C9	H4	120.4°	120.0°
C9	C8	H1	119.5°	120.0°
C8	C9	H4	120.3°	120.0°
O2	S	N1	106.8°	106.4°
S	N1	C10	117.0°	120.9°
S	N1	C2	118.6°	120.8°
C10	N1	C2	110.9°	118.3°
N1	C10	C11	108.6°	108.5°
N1	C10	H11	109.7°	109.6°
N1	C10	H12	109.7°	109.6°
N1	C2	C1	109.0°	108.5°
N1	C2	H9	109.6°	109.6°
N1	C2	H10	109.6°	109.6°
C10	C11	N	110.8°	109.4°
C11	C10	H11	109.7°	109.6°
C11	C10	H12	109.7°	109.7°
C10	C11	H13	109.1°	109.5°
C10	C11	H14	109.1°	109.5°
C2	C1	N	111.3°	109.4°
C2	C1	H5	109.0°	109.5°
C2	C1	H6	109.0°	109.5°
C1	C2	H9	109.6°	109.6°
C1	C2	H10	109.6°	109.6°
C11	N	C1	109.5°	111.2°
C11	N	C	110.0°	111.0°
N	C11	H13	109.1°	109.5°
N	C11	H14	109.1°	109.5°
C1	N	C	110.5°	111.0°
N	C1	H5	109.0°	109.5°
N	C1	H6	109.0°	109.5°
N	C	H16	109.5°	109.4°
N	C	H17	109.5°	109.4°
N	C	H18	109.5°	109.5°
H2	N2	H3	120.0°	120.0°
H5	C1	H6	109.5°	109.5°
H9	C2	H10	109.5°	109.8°
H11	C10	H12	109.5°	109.8°
H13	C11	H14	109.5°	109.5°
H16	C	H17	109.5°	109.5°
H16	C	H18	109.5°	109.5°
H17	C	H18	109.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C7	C6	C5	152.4°	0.0°
O	C7	N2	C6	178.1°	179.9°
O	C7	C6	C8	28.3°	179.9°
O	C7	N2	H2	0.0°	180.0°
O	C7	N2	H3	180.0°	0.0°
O1	S	C3	C4	33.1°	156.5°
O1	S	C3	O2	131.7°	132.9°
O1	S	C3	N1	114.3°	113.5°
O1	S	C3	C9	150.1°	24.1°
O1	S	O2	N1	121.7°	123.0°
O1	S	N1	C10	45.7°	23.5°
O1	S	N1	C2	177.2°	156.2°
C4	C5	C6	H7	180.0°	179.2°
C4	C5	C6	C7	177.8°	179.5°
C5	C4	C3	H8	180.0°	179.2°
C4	C5	C6	C8	3.0°	0.6°
C5	C4	C3	S	178.6°	180.0°
C5	C4	C3	C9	1.8°	0.5°
C5	C6	C7	N2	29.4°	180.0°
C5	C6	C7	C8	179.3°	180.0°
C6	C5	C4	C3	1.2°	0.9°
C5	C6	C8	C9	1.8°	0.0°
C5	C6	C8	H1	178.3°	179.7°
C6	C5	C4	H8	178.8°	180.0°
N2	C7	C6	C8	149.8°	0.0°
C7	N2	H2	H3	180.0°	180.0°
C7	C6	C8	C9	178.9°	180.0°
C7	C6	C8	H1	1.0°	0.2°
C6	C7	N2	H2	178.1°	0.1°
C6	C7	N2	H3	1.9°	180.0°
C7	C6	C5	H7	2.2°	0.3°
C4	C3	S	C9	176.8°	179.4°
C4	C3	C9	C8	3.0°	0.0°
C4	C3	S	O2	164.9°	23.6°
C4	C3	S	N1	81.1°	90.0°
C4	C3	C9	H4	177.0°	180.0°
C3	C4	C5	H7	178.8°	180.0°
C6	C8	C9	C3	1.2°	0.3°
C6	C8	C9	H1	180.0°	179.7°
C6	C8	C9	H4	178.8°	179.8°
C8	C6	C5	H7	177.0°	179.7°
S	C3	C9	C8	179.8°	179.4°
C3	S	O2	N1	113.4°	114.1°
C3	S	N1	C10	69.8°	90.0°
C3	S	N1	C2	67.3°	90.3°
S	C3	C9	H4	0.2°	0.5°
S	C3	C4	H8	1.4°	0.9°
C3	C9	C8	H4	180.0°	179.9°
C9	C3	S	O2	18.3°	157.0°
C9	C3	S	N1	95.7°	89.4°
C3	C9	C8	H1	178.8°	180.0°
C9	C3	C4	H8	178.2°	179.7°
O2	S	N1	C10	175.5°	156.5°
O2	S	N1	C2	47.3°	23.2°
S	N1	C10	C2	140.2°	179.7°
S	N1	C10	C11	159.6°	128.5°
S	N1	C2	C1	162.4°	128.5°
S	N1	C2	H9	42.5°	8.8°
S	N1	C2	H10	77.6°	111.8°
S	N1	C10	H11	80.6°	111.8°
S	N1	C10	H12	39.7°	8.8°
N1	C10	C11	H11	119.9°	119.7°
N1	C10	C11	H12	119.8°	119.8°
C10	N1	C2	C1	58.0°	51.2°
N1	C10	C11	N	60.6°	53.8°
C10	N1	C2	H9	177.9°	170.8°
C10	N1	C2	H10	61.9°	68.5°
N1	C10	H11	H12	120.4°	120.5°
N1	C10	C11	H13	179.2°	173.8°
N1	C10	C11	H14	59.6°	66.1°
C2	N1	C10	C11	60.2°	51.2°
N1	C2	C1	H9	119.9°	119.7°
N1	C2	C1	H10	119.9°	119.7°
N1	C2	C1	N	56.4°	53.8°
N1	C2	C1	H5	63.9°	66.1°
N1	C2	C1	H6	176.7°	173.8°
N1	C2	H9	H10	120.2°	120.5°
C2	N1	C10	H11	59.7°	68.5°
C2	N1	C10	H12	179.9°	170.9°
C10	C11	N	H13	120.2°	120.0°
C10	C11	N	H14	120.2°	120.0°
C10	C11	N	C1	59.3°	63.1°
C10	C11	N	C	179.1°	172.8°
C11	C10	H11	H12	120.4°	120.5°
C10	C11	H13	H14	119.4°	120.1°
C2	C1	N	C11	57.1°	63.1°
C2	C1	N	H5	120.3°	120.0°
C2	C1	N	H6	120.3°	119.9°
C2	C1	N	C	178.4°	172.7°
C2	C1	H5	H6	119.2°	120.1°
C1	C2	H9	H10	120.2°	120.5°
C11	N	C1	C	121.3°	124.2°
C11	N	C1	H5	63.2°	56.9°
C11	N	C1	H6	177.3°	176.9°
N	C11	C10	H11	59.3°	65.8°
N	C11	C10	H12	179.6°	173.6°
N	C11	H13	H14	119.4°	120.0°
C11	N	C	H16	180.0°	175.7°
C11	N	C	H17	60.0°	55.7°
C11	N	C	H18	60.0°	64.2°
N	C1	H5	H6	119.2°	120.1°
N	C1	C2	H9	176.3°	173.5°
N	C1	C2	H10	63.6°	65.8°
C1	N	C11	H13	179.4°	176.9°
C1	N	C11	H14	60.9°	56.9°
C1	N	C	H16	59.0°	60.0°
C1	N	C	H17	179.0°	180.0°
C1	N	C	H18	61.1°	60.0°
C	N	C1	H5	58.1°	67.3°
C	N	C1	H6	61.4°	52.8°
C	N	C11	H13	58.9°	52.8°
C	N	C11	H14	60.7°	67.2°
N	C	H16	H17	120.0°	120.0°
N	C	H16	H18	120.0°	120.0°
N	C	H17	H18	120.0°	120.0°
H1	C8	C9	H4	1.2°	0.0°
H5	C1	C2	H9	56.0°	53.5°
H5	C1	C2	H10	176.2°	174.2°
H6	C1	C2	H9	63.4°	66.5°
H6	C1	C2	H10	56.7°	54.1°
H7	C5	C4	H8	1.2°	0.8°
H11	C10	C11	H13	60.9°	54.1°
H11	C10	C11	H14	179.5°	174.2°
H12	C10	C11	H13	59.4°	66.5°
H12	C10	C11	H14	60.3°	53.6°
H16	C	H17	H18	120.0°	120.1°

Release date:	2023-01-18
Definition date:	2022-10-04
Last modified:	2023-01-13
Release status:	REL
Processing site:	RCSB
Derived from:	8EOM