WPN

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C1	doub	1.21Å	1.22Å
C2	C1	sing	1.51Å	1.52Å
C1	N1	sing	1.35Å	1.33Å
N1	C3	sing	1.46Å	1.45Å
C5	C6	sing	1.53Å	1.51Å
C5	C4	sing	1.53Å	1.52Å
C3	C4	sing	1.53Å	1.52Å
C6	N2	sing	1.47Å	1.48Å
C4	C14	sing	1.53Å	1.51Å
O3	S1	doub	1.42Å	1.43Å
N2	S1	sing	1.66Å	1.63Å
N2	C13	sing	1.47Å	1.48Å
C8	C9	doub	1.38Å	1.38Å	Aromatic
C8	C7	sing	1.38Å	1.38Å	Aromatic
S1	C7	sing	1.76Å	1.75Å
S1	O2	doub	1.42Å	1.43Å
C14	C13	sing	1.53Å	1.51Å
C9	C10	sing	1.38Å	1.38Å	Aromatic
C7	C12	doub	1.38Å	1.38Å	Aromatic
C10	BR1	sing	1.89Å	1.90Å
C10	C11	doub	1.38Å	1.38Å	Aromatic
C12	C11	sing	1.38Å	1.38Å	Aromatic
C2	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C4	H6	sing	1.09Å	1.10Å
C5	H7	sing	1.09Å	1.10Å
C5	H8	sing	1.09Å	1.10Å
C6	H9	sing	1.09Å	1.10Å
C6	H10	sing	1.09Å	1.10Å
C11	H11	sing	1.08Å	1.08Å
C14	H12	sing	1.09Å	1.10Å
C14	H13	sing	1.09Å	1.10Å
C12	H14	sing	1.08Å	1.08Å
C13	H15	sing	1.09Å	1.10Å
C13	H16	sing	1.09Å	1.10Å
C8	H17	sing	1.08Å	1.08Å
C9	H18	sing	1.08Å	1.08Å
N1	H19	sing	0.97Å	1.00Å
C2	CL1	sing	1.80Å	1.77Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	C2	115.7°	120.0°
O1	C1	N1	119.2°	120.0°
C2	C1	N1	124.8°	120.0°
C1	C2	H1	109.7°	109.5°
C1	C2	H2	109.7°	109.5°
C1	C2	CL1	108.8°	109.5°
C1	N1	C3	126.7°	120.0°
C1	N1	H19	116.7°	120.0°
N1	C3	C4	95.8°	109.5°
N1	C3	H4	112.8°	109.5°
N1	C3	H5	112.8°	109.5°
C3	N1	H19	116.6°	120.0°
C6	C5	C4	111.7°	109.3°
C5	C6	N2	110.0°	108.8°
C6	C5	H7	108.9°	109.5°
C6	C5	H8	108.9°	109.5°
C5	C6	H9	109.3°	109.6°
C5	C6	H10	109.4°	109.6°
C5	C4	C3	111.1°	109.5°
C5	C4	C14	112.1°	109.6°
C5	C4	H6	106.1°	109.4°
C4	C5	H7	108.9°	109.5°
C4	C5	H8	108.9°	109.5°
C3	C4	C14	114.4°	109.5°
C4	C3	H4	112.8°	109.4°
C4	C3	H5	112.8°	109.5°
C3	C4	H6	106.2°	109.4°
C6	N2	S1	116.1°	120.7°
C6	N2	C13	115.1°	118.7°
N2	C6	H9	109.3°	109.6°
N2	C6	H10	109.3°	109.5°
C4	C14	C13	110.9°	109.3°
C14	C4	H6	106.3°	109.5°
C4	C14	H12	109.1°	109.5°
C4	C14	H13	109.1°	109.5°
O3	S1	N2	106.9°	106.4°
O3	S1	C7	108.7°	106.4°
O3	S1	O2	119.5°	123.2°
S1	N2	C13	115.7°	120.6°
N2	S1	C7	105.9°	107.2°
N2	S1	O2	106.4°	106.4°
N2	C13	C14	111.0°	108.8°
N2	C13	H15	109.1°	109.6°
N2	C13	H16	109.1°	109.8°
C9	C8	C7	119.7°	120.0°
C8	C9	C10	119.2°	120.0°
C9	C8	H17	120.1°	120.0°
C8	C9	H18	120.4°	120.0°
C8	C7	S1	120.2°	120.0°
C8	C7	C12	120.5°	120.0°
C7	C8	H17	120.1°	120.0°
C7	S1	O2	108.5°	106.5°
S1	C7	C12	119.2°	120.0°
C13	C14	H12	109.1°	109.5°
C13	C14	H13	109.1°	109.5°
C14	C13	H15	109.1°	109.5°
C14	C13	H16	109.1°	109.6°
C9	C10	BR1	119.9°	120.0°
C9	C10	C11	121.4°	119.9°
C10	C9	H18	120.4°	120.0°
C7	C12	C11	120.2°	120.0°
C7	C12	H14	119.9°	120.0°
BR1	C10	C11	118.7°	120.0°
C10	C11	C12	118.9°	120.0°
C10	C11	H11	120.5°	120.0°
C12	C11	H11	120.6°	120.0°
C11	C12	H14	119.9°	120.0°
H1	C2	H2	109.5°	109.4°
H1	C2	CL1	109.7°	109.5°
H2	C2	CL1	109.6°	109.5°
H4	C3	H5	109.5°	109.4°
H7	C5	H8	109.5°	109.5°
H9	C6	H10	109.5°	109.7°
H12	C14	H13	109.4°	109.5°
H15	C13	H16	109.5°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	C2	N1	173.3°	179.7°
O1	C1	N1	C3	163.5°	0.3°
O1	C1	C2	H1	150.2°	119.7°
O1	C1	C2	H2	89.6°	120.3°
O1	C1	N1	H19	16.5°	179.8°
O1	C1	C2	CL1	30.3°	0.3°
C2	C1	N1	C3	23.5°	180.0°
C1	C2	H1	H2	120.3°	120.0°
C1	C2	H1	CL1	119.3°	120.0°
C1	C2	H2	CL1	119.3°	120.0°
C2	C1	N1	H19	156.5°	0.1°
C1	N1	C3	H19	180.0°	180.0°
C1	N1	C3	C4	123.7°	180.0°
N1	C1	C2	H1	23.0°	60.0°
N1	C1	C2	H2	97.2°	60.0°
C1	N1	C3	H4	6.0°	60.0°
C1	N1	C3	H5	118.7°	60.0°
N1	C1	C2	CL1	142.9°	180.0°
N1	C3	C4	C5	76.2°	64.9°
N1	C3	C4	H4	117.7°	120.0°
N1	C3	C4	H5	117.7°	120.0°
N1	C3	C4	C14	155.6°	175.0°
N1	C3	H4	H5	126.4°	120.0°
N1	C3	C4	H6	38.7°	55.0°
C6	C5	C4	H7	120.3°	120.0°
C6	C5	C4	H8	120.3°	119.9°
C6	C5	C4	C3	139.1°	178.6°
C5	C6	N2	H9	120.1°	119.8°
C5	C6	N2	H10	120.1°	119.8°
C6	C5	C4	C14	9.7°	61.3°
C5	C6	N2	S1	160.9°	126.4°
C5	C6	N2	C13	59.4°	53.7°
C6	C5	C4	H6	105.9°	58.7°
C6	C5	H7	H8	119.0°	120.1°
C5	C6	H9	H10	119.8°	120.4°
C5	C4	C3	C14	128.1°	120.1°
C5	C4	C3	H6	115.0°	119.9°
C4	C5	C6	N2	46.5°	54.7°
C5	C4	C14	H6	115.6°	120.0°
C5	C4	C14	C13	58.0°	61.3°
C5	C4	C3	H4	41.4°	175.1°
C5	C4	C3	H5	166.1°	55.1°
C4	C5	H7	H8	119.0°	120.1°
C4	C5	C6	H9	166.6°	65.2°
C4	C5	C6	H10	73.5°	174.4°
C5	C4	C14	H12	62.2°	58.6°
C5	C4	C14	H13	178.2°	178.7°
C3	C4	C14	H6	116.8°	119.9°
C3	C4	C14	C13	174.4°	178.6°
C4	C3	H4	H5	126.4°	119.9°
C3	C4	C5	H7	18.8°	58.6°
C3	C4	C5	H8	100.6°	61.5°
C3	C4	C14	H12	65.4°	61.4°
C3	C4	C14	H13	54.2°	58.6°
C4	C3	N1	H19	56.3°	0.0°
C6	N2	S1	O3	58.7°	156.4°
C6	N2	S1	C13	139.4°	179.9°
C6	N2	S1	C7	57.1°	90.0°
C6	N2	S1	O2	172.5°	23.6°
C6	N2	C13	C14	11.0°	53.7°
N2	C6	C5	H7	166.9°	174.7°
N2	C6	C5	H8	73.8°	65.3°
N2	C6	H9	H10	119.7°	120.3°
C6	N2	C13	H15	131.3°	173.4°
C6	N2	C13	H16	109.2°	66.2°
C4	C14	C13	N2	46.9°	54.6°
C4	C14	C13	H12	120.2°	119.9°
C4	C14	C13	H13	120.2°	120.0°
C14	C4	C3	H4	86.7°	54.9°
C14	C4	C3	H5	38.0°	65.0°
C14	C4	C5	H7	110.6°	178.7°
C14	C4	C5	H8	130.1°	58.6°
C4	C14	H12	H13	119.4°	120.1°
C4	C14	C13	H15	73.3°	174.4°
C4	C14	C13	H16	167.1°	65.3°
O3	S1	N2	C7	115.8°	113.5°
O3	S1	N2	O2	128.8°	132.9°
O3	S1	N2	C13	161.8°	23.5°
O3	S1	C7	C8	14.5°	156.4°
O3	S1	C7	O2	131.4°	133.0°
O3	S1	C7	C12	168.6°	23.5°
N2	S1	C7	C8	100.1°	90.1°
N2	S1	C7	O2	114.0°	113.5°
S1	N2	C13	C14	150.9°	126.4°
N2	S1	C7	C12	76.8°	90.0°
S1	N2	C6	H9	40.9°	113.8°
S1	N2	C6	H10	79.0°	6.6°
S1	N2	C13	H15	88.9°	6.7°
S1	N2	C13	H16	30.6°	113.7°
C13	N2	S1	C7	82.3°	90.0°
C13	N2	S1	O2	33.0°	156.4°
N2	C13	C14	H15	120.2°	119.8°
N2	C13	C14	H16	120.3°	120.0°
C13	N2	C6	H9	179.5°	66.2°
C13	N2	C6	H10	60.7°	173.4°
N2	C13	C14	H12	73.3°	65.3°
N2	C13	C14	H13	167.1°	174.6°
N2	C13	H15	H16	119.3°	120.5°
C9	C8	C7	H17	180.0°	179.5°
C9	C8	C7	S1	179.1°	179.8°
C8	C9	C10	H18	180.0°	179.5°
C9	C8	C7	C12	2.2°	0.3°
C8	C9	C10	BR1	179.6°	179.8°
C8	C9	C10	C11	0.4°	0.5°
C8	C7	S1	C12	176.9°	179.9°
C8	C7	S1	O2	145.9°	23.5°
C7	C8	C9	C10	0.4°	0.5°
C8	C7	C12	C11	3.2°	0.0°
C8	C7	C12	H14	176.8°	179.9°
C7	C8	C9	H18	179.5°	179.9°
S1	C7	C12	C11	179.9°	179.9°
S1	C7	C12	H14	0.1°	0.0°
S1	C7	C8	H17	0.9°	0.3°
O2	S1	C7	C12	37.2°	156.5°
C13	C14	C4	H6	57.6°	58.7°
C13	C14	H12	H13	119.4°	120.1°
C14	C13	H15	H16	119.3°	120.2°
C9	C10	BR1	C11	180.0°	179.7°
C9	C10	C11	C12	0.6°	0.2°
C9	C10	C11	H11	179.4°	179.8°
C10	C9	C8	H17	179.6°	180.0°
C7	C12	C11	C10	2.4°	0.0°
C7	C12	C11	H14	180.0°	179.9°
C7	C12	C11	H11	177.6°	180.0°
C12	C7	C8	H17	177.8°	179.7°
BR1	C10	C11	C12	179.4°	179.9°
BR1	C10	C11	H11	0.6°	0.0°
BR1	C10	C9	H18	0.3°	0.2°
C10	C11	C12	H11	180.0°	180.0°
C10	C11	C12	H14	177.6°	179.9°
C11	C10	C9	H18	179.7°	180.0°
H1	C2	H2	CL1	120.3°	120.0°
H4	C3	C4	H6	156.4°	65.0°
H4	C3	N1	H19	174.0°	119.9°
H5	C3	C4	H6	78.9°	175.0°
H5	C3	N1	H19	61.4°	120.1°
H6	C4	C5	H7	133.8°	61.3°
H6	C4	C5	H8	14.4°	178.6°
H6	C4	C14	H12	177.8°	178.6°
H6	C4	C14	H13	62.6°	61.3°
H7	C5	C6	H9	73.0°	54.8°
H7	C5	C6	H10	46.8°	65.6°
H8	C5	C6	H9	46.3°	174.9°
H8	C5	C6	H10	166.1°	54.5°
H11	C11	C12	H14	2.4°	0.1°
H12	C14	C13	H15	166.4°	54.5°
H12	C14	C13	H16	46.9°	174.8°
H13	C14	C13	H15	46.9°	65.6°
H13	C14	C13	H16	72.6°	54.6°
H17	C8	C9	H18	0.5°	0.5°

Release date:	2025-04-23
Definition date:	2023-10-10
Last modified:	2025-04-18
Release status:	REL
Processing site:	PDBE
Derived from:	8QS4