WYW

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C6	N3	doub	1.31Å	1.31Å	Aromatic
C6	N2	sing	1.35Å	1.34Å	Aromatic
C8	C9	doub	1.38Å	1.39Å	Aromatic
C8	C7	sing	1.39Å	1.39Å	Aromatic
C9	C10	sing	1.38Å	1.38Å	Aromatic
N3	C5	sing	1.34Å	1.35Å	Aromatic
N2	C7	sing	1.40Å	1.43Å
N2	N1	sing	1.41Å	1.38Å	Aromatic
C7	C12	doub	1.39Å	1.39Å	Aromatic
S1	P1	doub	1.86Å	1.91Å
C10	C11	doub	1.38Å	1.38Å	Aromatic
C5	N1	doub	1.31Å	1.33Å	Aromatic
C5	O3	sing	1.36Å	1.35Å
O3	P1	sing	1.61Å	1.58Å
C12	C11	sing	1.38Å	1.39Å	Aromatic
C3	O2	sing	1.43Å	1.45Å
C3	C4	sing	1.53Å	1.48Å
P1	O2	sing	1.61Å	1.56Å
P1	O1	sing	1.61Å	1.56Å
O1	C2	sing	1.43Å	1.45Å
C2	C1	sing	1.53Å	1.48Å
C4	H1	sing	1.09Å	1.10Å
C4	H2	sing	1.09Å	1.10Å
C4	H3	sing	1.09Å	1.10Å
C6	H4	sing	1.08Å	1.08Å
C8	H5	sing	1.08Å	1.08Å
C10	H6	sing	1.08Å	1.08Å
C1	H7	sing	1.09Å	1.10Å
C1	H8	sing	1.09Å	1.10Å
C1	H9	sing	1.09Å	1.10Å
C11	H10	sing	1.08Å	1.08Å
C12	H11	sing	1.08Å	1.08Å
C2	H12	sing	1.09Å	1.10Å
C2	H13	sing	1.09Å	1.10Å
C3	H14	sing	1.09Å	1.10Å
C3	H15	sing	1.09Å	1.10Å
C9	H16	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N3	C6	N2	109.4°	108.1°
C6	N3	C5	106.8°	109.8°
N3	C6	H4	125.3°	126.0°
C6	N2	C7	131.0°	126.9°
C6	N2	N1	107.8°	106.3°
N2	C6	H4	125.3°	125.9°
C9	C8	C7	119.1°	119.9°
C8	C9	C10	120.5°	120.1°
C9	C8	H5	120.5°	120.0°
C8	C9	H16	119.7°	120.0°
C8	C7	N2	119.5°	120.0°
C8	C7	C12	120.7°	119.9°
C7	C8	H5	120.4°	120.1°
C9	C10	C11	120.0°	120.1°
C9	C10	H6	120.0°	120.0°
C10	C9	H16	119.8°	119.9°
N3	C5	N1	110.8°	108.9°
N3	C5	O3	122.7°	125.5°
C7	N2	N1	121.2°	126.8°
N2	C7	C12	119.8°	120.1°
N2	N1	C5	105.2°	106.8°
C7	C12	C11	119.1°	120.0°
C7	C12	H11	120.5°	120.0°
S1	P1	O3	114.1°	109.5°
S1	P1	O2	117.5°	109.5°
S1	P1	O1	116.7°	109.5°
C10	C11	C12	120.5°	120.1°
C11	C10	H6	120.0°	119.9°
C10	C11	H10	119.7°	120.0°
N1	C5	O3	126.4°	125.6°
C5	O3	P1	122.4°	114.0°
O3	P1	O2	99.9°	109.5°
O3	P1	O1	103.5°	109.5°
C12	C11	H10	119.7°	120.0°
C11	C12	H11	120.4°	120.0°
O2	C3	C4	110.4°	109.5°
C3	O2	P1	120.6°	123.0°
O2	C3	H14	109.2°	109.4°
O2	C3	H15	109.2°	109.4°
C3	C4	H1	109.5°	109.4°
C3	C4	H2	109.5°	109.5°
C3	C4	H3	109.5°	109.5°
C4	C3	H14	109.2°	109.5°
C4	C3	H15	109.2°	109.5°
O2	P1	O1	102.9°	109.5°
P1	O1	C2	121.0°	122.9°
O1	C2	C1	110.6°	109.4°
O1	C2	H12	109.2°	109.5°
O1	C2	H13	109.2°	109.5°
C2	C1	H7	109.5°	109.5°
C2	C1	H8	109.5°	109.5°
C2	C1	H9	109.5°	109.5°
C1	C2	H12	109.2°	109.5°
C1	C2	H13	109.2°	109.5°
H1	C4	H2	109.5°	109.5°
H1	C4	H3	109.5°	109.4°
H2	C4	H3	109.5°	109.5°
H7	C1	H8	109.5°	109.5°
H7	C1	H9	109.5°	109.4°
H8	C1	H9	109.4°	109.4°
H12	C2	H13	109.4°	109.4°
H14	C3	H15	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N3	C6	N2	H4	180.0°	180.0°
N3	C6	N2	C7	179.2°	180.0°
N3	C6	N2	N1	0.4°	0.0°
C6	N3	C5	N1	0.9°	0.0°
C6	N3	C5	O3	179.1°	180.0°
C6	N2	C7	C8	19.4°	0.3°
N2	C6	N3	C5	0.8°	0.0°
C6	N2	C7	N1	178.7°	180.0°
C6	N2	C7	C12	159.0°	180.0°
C6	N2	N1	C5	0.1°	0.0°
C9	C8	C7	H5	180.0°	180.0°
C8	C9	C10	H16	180.0°	180.0°
C9	C8	C7	N2	179.6°	179.7°
C9	C8	C7	C12	1.2°	0.0°
C8	C9	C10	C11	0.1°	0.0°
C8	C9	C10	H6	179.9°	180.0°
C7	C8	C9	C10	0.8°	0.0°
C8	C7	N2	C12	178.4°	179.8°
C8	C7	N2	N1	161.9°	179.7°
C8	C7	C12	C11	0.9°	0.0°
C8	C7	C12	H11	179.1°	180.0°
C7	C8	C9	H16	179.2°	180.0°
C9	C10	C11	H6	180.0°	179.9°
C9	C10	C11	C12	0.2°	0.1°
C10	C9	C8	H5	179.2°	179.9°
C9	C10	C11	H10	179.8°	180.0°
N3	C5	N1	N2	0.6°	0.0°
N3	C5	N1	O3	178.1°	180.0°
N3	C5	O3	P1	117.2°	90.0°
C5	N3	C6	H4	179.2°	180.0°
C7	N2	N1	C5	178.8°	180.0°
N2	C7	C12	C11	179.3°	179.7°
C7	N2	C6	H4	0.8°	0.0°
N2	C7	C8	H5	0.4°	0.3°
N2	C7	C12	H11	0.7°	0.2°
N1	N2	C7	C12	19.7°	0.0°
N2	N1	C5	O3	178.7°	180.0°
N1	N2	C6	H4	179.6°	180.0°
C7	C12	C11	C10	0.2°	0.1°
C7	C12	C11	H11	180.0°	179.9°
C12	C7	C8	H5	178.8°	179.9°
C7	C12	C11	H10	179.8°	180.0°
S1	P1	O3	C5	56.4°	45.0°
S1	P1	O3	O2	126.2°	120.0°
S1	P1	O3	O1	127.8°	120.0°
S1	P1	O2	C3	56.4°	45.0°
S1	P1	O2	O1	129.7°	120.0°
S1	P1	O1	C2	52.4°	45.0°
C10	C11	C12	H10	180.0°	180.0°
C10	C11	C12	H11	179.8°	180.0°
C11	C10	C9	H16	179.9°	180.0°
N1	C5	O3	P1	60.7°	90.0°
C5	O3	P1	O2	177.4°	165.0°
C5	O3	P1	O1	71.5°	75.0°
O3	P1	O2	C3	67.5°	165.0°
O3	P1	O2	O1	106.5°	120.0°
O3	P1	O1	C2	178.5°	165.0°
C12	C11	C10	H6	179.8°	180.0°
O2	C3	C4	H14	120.2°	120.0°
O2	C3	C4	H15	120.1°	120.0°
C3	O2	P1	O1	173.9°	75.0°
O2	C3	C4	H1	180.0°	180.0°
O2	C3	C4	H2	60.0°	60.0°
O2	C3	C4	H3	60.0°	60.0°
O2	C3	H14	H15	119.5°	119.9°
C4	C3	O2	P1	175.8°	180.0°
C3	C4	H1	H2	120.0°	120.0°
C3	C4	H1	H3	120.0°	120.0°
C3	C4	H2	H3	120.0°	120.1°
C4	C3	H14	H15	119.6°	120.1°
O2	P1	O1	C2	77.8°	75.0°
P1	O2	C3	H14	55.6°	60.0°
P1	O2	C3	H15	64.1°	60.0°
P1	O1	C2	C1	178.8°	180.0°
P1	O1	C2	H12	58.6°	60.0°
P1	O1	C2	H13	61.1°	60.0°
O1	C2	C1	H12	120.2°	120.0°
O1	C2	C1	H13	120.2°	120.0°
O1	C2	C1	H7	180.0°	180.0°
O1	C2	C1	H8	60.0°	60.0°
O1	C2	C1	H9	60.0°	60.0°
O1	C2	H12	H13	119.5°	120.0°
C2	C1	H7	H8	120.0°	120.1°
C2	C1	H7	H9	120.0°	120.0°
C2	C1	H8	H9	120.0°	120.0°
C1	C2	H12	H13	119.5°	120.0°
H1	C4	H2	H3	120.0°	120.0°
H1	C4	C3	H14	59.8°	60.1°
H1	C4	C3	H15	59.9°	60.0°
H2	C4	C3	H14	179.8°	59.9°
H2	C4	C3	H15	60.1°	180.0°
H3	C4	C3	H14	60.2°	180.0°
H3	C4	C3	H15	179.9°	60.0°
H5	C8	C9	H16	0.8°	0.0°
H6	C10	C11	H10	0.2°	0.0°
H6	C10	C9	H16	0.1°	0.1°
H7	C1	H8	H9	120.0°	120.0°
H7	C1	C2	H12	59.8°	60.0°
H7	C1	C2	H13	59.8°	59.9°
H8	C1	C2	H12	179.8°	60.0°
H8	C1	C2	H13	60.2°	180.0°
H9	C1	C2	H12	60.2°	NaN°
H9	C1	C2	H13	179.9°	60.0°
H10	C11	C12	H11	0.2°	0.1°

Release date:	2023-10-25
Definition date:	2022-10-24
Last modified:	2023-10-20
Release status:	REL
Processing site:	RCSB
Derived from:	8H7N