WPU

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	sing	1.48Å	1.44Å
N1	C3	sing	1.48Å	1.42Å
N1	C4	sing	1.34Å	1.41Å
C2	C5	sing	1.51Å	1.54Å
C2	S6	sing	1.83Å	1.73Å
C3	C7	sing	1.55Å	1.51Å
S6	C7	sing	1.84Å	1.75Å
C3	C8	sing	1.51Å	1.44Å
C4	N9	sing	1.34Å	1.44Å
C8	N9	sing	1.35Å	1.39Å
C4	O10	doub	1.22Å	1.21Å
C5	C11	doub	1.38Å	1.42Å	Aromatic
C5	C12	sing	1.38Å	1.39Å	Aromatic
C8	O13	doub	1.21Å	1.22Å
C11	C14	sing	1.38Å	1.40Å	Aromatic
C12	C15	doub	1.38Å	1.37Å	Aromatic
C14	C16	doub	1.38Å	1.40Å	Aromatic
C15	C16	sing	1.38Å	1.39Å	Aromatic
C11	H24	sing	1.08Å	1.08Å
C15	H26	sing	1.08Å	1.08Å
C2	H19	sing	1.09Å	1.10Å
C3	H20	sing	1.09Å	1.10Å
C7	H21	sing	1.09Å	1.10Å
C7	H22	sing	1.09Å	1.10Å
N9	H23	sing	0.97Å	1.00Å
C12	H25	sing	1.08Å	1.08Å
CL17	C14	sing	1.74Å	1.72Å
CL18	C16	sing	1.74Å	1.71Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N1	C3	119.6°	110.3°
C2	N1	C4	128.0°	143.9°
N1	C2	C5	117.6°	110.4°
N1	C2	S6	97.4°	104.3°
N1	C2	H19	110.0°	110.5°
C3	N1	C4	109.8°	105.9°
N1	C3	C7	98.9°	106.9°
N1	C3	C8	105.2°	103.4°
N1	C3	H20	110.9°	111.8°
N1	C4	N9	107.6°	112.2°
N1	C4	O10	125.2°	123.9°
C5	C2	S6	116.0°	110.5°
C2	C5	C11	119.7°	120.0°
C2	C5	C12	122.4°	120.0°
C5	C2	H19	108.6°	110.5°
C2	S6	C7	93.7°	96.2°
S6	C2	H19	106.5°	110.6°
C3	C7	S6	111.3°	100.5°
C7	C3	C8	120.9°	110.2°
C7	C3	H20	109.5°	111.6°
C3	C7	H21	109.0°	111.2°
C3	C7	H22	109.0°	111.2°
S6	C7	H21	109.0°	111.2°
S6	C7	H22	109.0°	111.2°
C3	C8	N9	110.3°	105.5°
C3	C8	O13	126.9°	127.3°
C8	C3	H20	110.5°	112.5°
C4	N9	C8	107.0°	111.5°
N9	C4	O10	127.2°	123.9°
C4	N9	H23	126.5°	124.3°
N9	C8	O13	122.7°	127.3°
C8	N9	H23	126.5°	124.2°
C11	C5	C12	117.7°	120.0°
C5	C11	C14	120.3°	120.0°
C5	C11	H24	119.8°	120.0°
C5	C12	C15	121.3°	120.0°
C5	C12	H25	119.4°	120.0°
C11	C14	C16	121.0°	120.0°
C14	C11	H24	119.8°	120.0°
C11	C14	CL17	120.3°	120.0°
C12	C15	C16	121.9°	120.0°
C12	C15	H26	119.1°	120.0°
C15	C12	H25	119.3°	120.0°
C14	C16	C15	117.8°	120.0°
C16	C14	CL17	118.5°	120.0°
C14	C16	CL18	123.0°	120.1°
C16	C15	H26	119.1°	120.1°
C15	C16	CL18	119.1°	120.0°
H21	C7	H22	109.4°	111.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	N1	C3	C4	163.3°	179.0°
N1	C2	C5	S6	114.6°	114.9°
N1	C2	C5	H19	125.6°	122.5°
N1	C2	S6	H19	113.4°	118.7°
C2	N1	C3	C7	38.8°	50.8°
N1	C2	S6	C7	31.6°	4.1°
C2	N1	C3	C8	164.3°	167.1°
C2	N1	C4	N9	163.9°	166.7°
C2	N1	C4	O10	17.1°	13.4°
N1	C2	C5	C11	155.6°	121.9°
N1	C2	C5	C12	19.7°	58.2°
C2	N1	C3	H20	76.2°	71.7°
C3	N1	C2	C5	75.2°	87.3°
C3	N1	C2	S6	49.3°	31.4°
N1	C3	C7	C8	113.8°	111.8°
N1	C3	C7	H20	116.0°	122.6°
N1	C3	C7	S6	8.2°	42.6°
N1	C3	C8	H20	119.8°	120.8°
C3	N1	C4	N9	2.4°	11.7°
N1	C3	C8	N9	0.8°	8.3°
C3	N1	C4	O10	178.6°	168.2°
N1	C3	C8	O13	177.6°	171.7°
C3	N1	C2	H19	159.9°	150.2°
N1	C3	C7	H21	128.5°	160.4°
N1	C3	C7	H22	112.0°	75.2°
C4	N1	C2	C5	124.9°	94.3°
C4	N1	C2	S6	110.5°	147.0°
C4	N1	C3	C7	124.5°	128.2°
C4	N1	C3	C8	1.1°	11.9°
N1	C4	N9	O10	178.9°	179.9°
N1	C4	N9	C8	2.9°	6.5°
C4	N1	C2	H19	0.0°	28.2°
C4	N1	C3	H20	120.6°	109.4°
N1	C4	N9	H23	177.2°	173.6°
C5	C2	S6	H19	120.9°	122.6°
C5	C2	S6	C7	94.1°	114.6°
C2	C5	C11	C12	175.5°	179.9°
C2	C5	C11	C14	177.1°	180.0°
C2	C5	C12	C15	174.7°	179.9°
C2	C5	C11	H24	2.9°	0.2°
C2	C5	C12	H25	5.3°	0.0°
C2	S6	C7	C3	15.2°	21.7°
S6	C2	C5	C11	41.0°	123.3°
S6	C2	C5	C12	134.3°	56.6°
C2	S6	C7	H21	105.1°	139.4°
C2	S6	C7	H22	135.5°	96.2°
C3	C7	S6	H21	120.3°	117.8°
C3	C7	S6	H22	120.3°	117.8°
C7	C3	C8	H20	129.8°	125.2°
C7	C3	C8	N9	111.2°	122.3°
C7	C3	C8	O13	71.9°	57.7°
C3	C7	H21	H22	119.2°	124.4°
S6	C7	C3	C8	122.0°	154.4°
C7	S6	C2	H19	145.0°	122.8°
S6	C7	C3	H20	107.8°	79.9°
S6	C7	H21	H22	119.1°	124.5°
C3	C8	N9	C4	2.2°	1.8°
C3	C8	N9	O13	177.0°	180.0°
C8	C3	C7	H21	117.7°	87.8°
C8	C3	C7	H22	1.8°	36.6°
C3	C8	N9	H23	177.8°	178.2°
C4	N9	C8	H23	180.0°	180.0°
C4	N9	C8	O13	179.2°	178.2°
C8	N9	C4	O10	178.2°	173.4°
N9	C8	C3	H20	119.0°	112.5°
O10	C4	N9	H23	1.8°	6.5°
C5	C11	C14	H24	180.0°	179.8°
C11	C5	C12	C15	0.7°	0.0°
C5	C11	C14	C16	2.3°	0.2°
C11	C5	C2	H19	78.8°	0.6°
C11	C5	C12	H25	179.3°	179.9°
C5	C11	C14	CL17	177.4°	179.7°
C12	C5	C11	C14	1.6°	0.1°
C5	C12	C15	H25	180.0°	180.0°
C5	C12	C15	C16	2.4°	0.3°
C12	C5	C11	H24	178.4°	179.7°
C5	C12	C15	H26	177.6°	179.7°
C12	C5	C2	H19	105.9°	179.3°
O13	C8	C3	H20	57.9°	67.5°
O13	C8	N9	H23	0.8°	1.8°
C11	C14	C16	CL17	175.3°	179.9°
C11	C14	C16	C15	0.6°	0.5°
C11	C14	C16	CL18	176.1°	179.5°
C12	C15	C16	C14	1.7°	0.5°
C12	C15	C16	H26	180.0°	179.5°
C12	C15	C16	CL18	178.5°	179.4°
C14	C16	C15	CL18	176.8°	180.0°
C16	C14	C11	H24	177.7°	180.0°
C14	C16	C15	H26	178.3°	180.0°
C16	C15	C12	H25	177.6°	179.8°
C15	C16	C14	CL17	175.9°	179.4°
H24	C11	C14	CL17	2.6°	0.1°
H26	C15	C12	H25	2.4°	0.3°
H26	C15	C16	CL18	1.5°	0.0°
H20	C3	C7	H21	12.6°	37.9°
H20	C3	C7	H22	132.0°	162.2°
CL17	C14	C16	CL18	0.8°	0.6°

Release date:	2023-06-14
Definition date:	2023-05-15
Last modified:	2023-06-09
Release status:	REL
Processing site:	RCSB
Derived from:	7G1S