WPX

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C20	C19	sing	1.51Å	1.50Å
C19	N2	doub	1.32Å	1.35Å	Aromatic
C19	N3	sing	1.32Å	1.36Å	Aromatic
N2	C18	sing	1.33Å	1.35Å	Aromatic
N3	C21	doub	1.33Å	1.35Å	Aromatic
C17	N1	sing	1.47Å	1.48Å
C18	N1	sing	1.37Å	1.33Å	Aromatic
C18	C22	doub	1.41Å	1.39Å	Aromatic
C21	C22	sing	1.40Å	1.39Å	Aromatic
C21	N4	sing	1.38Å	1.36Å
N1	C16	sing	1.37Å	1.34Å	Aromatic
C22	C15	sing	1.47Å	1.48Å	Aromatic
C16	C15	doub	1.36Å	1.39Å	Aromatic
C15	C14	sing	1.48Å	1.49Å
C14	C13	doub	1.39Å	1.39Å	Aromatic
C14	C10	sing	1.39Å	1.38Å	Aromatic
C11	C10	sing	1.51Å	1.50Å
C13	C12	sing	1.38Å	1.40Å	Aromatic
C10	C9	doub	1.38Å	1.39Å	Aromatic
C12	C8	doub	1.39Å	1.40Å	Aromatic
C9	C8	sing	1.39Å	1.39Å	Aromatic
C8	N	sing	1.40Å	1.37Å
N	C7	sing	1.35Å	1.35Å
O1	C7	doub	1.21Å	1.23Å
C7	C6	sing	1.51Å	1.51Å
C6	O	sing	1.43Å	1.44Å
C6	C5	sing	1.51Å	1.49Å
C5	C4	doub	1.38Å	1.39Å	Aromatic
C5	C3	sing	1.38Å	1.40Å	Aromatic
C4	C	sing	1.39Å	1.39Å	Aromatic
C3	C2	doub	1.38Å	1.39Å	Aromatic
C	F	sing	1.35Å	1.34Å
C	C1	doub	1.38Å	1.40Å	Aromatic
C2	C1	sing	1.38Å	1.39Å	Aromatic
C11	H1	sing	1.09Å	1.10Å
C11	H2	sing	1.09Å	1.10Å
C11	H3	sing	1.09Å	1.10Å
C6	H4	sing	1.09Å	1.10Å
O	H5	sing	0.97Å	0.95Å
C3	H6	sing	1.08Å	1.08Å
C2	H7	sing	1.08Å	1.08Å
C1	H8	sing	1.08Å	1.08Å
C4	H9	sing	1.08Å	1.08Å
N	H10	sing	0.97Å	1.00Å
C12	H11	sing	1.08Å	1.08Å
C13	H12	sing	1.08Å	1.08Å
C9	H13	sing	1.08Å	1.08Å
C17	H14	sing	1.09Å	1.10Å
C17	H15	sing	1.09Å	1.10Å
C17	H16	sing	1.09Å	1.10Å
C16	H17	sing	1.08Å	1.08Å
N4	H18	sing	0.97Å	1.00Å
N4	H19	sing	0.97Å	1.00Å
C20	H20	sing	1.09Å	1.10Å
C20	H21	sing	1.09Å	1.10Å
C20	H22	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C20	C19	N2	119.2°	118.6°
C20	C19	N3	119.9°	118.7°
C19	C20	H20	109.5°	109.5°
C19	C20	H21	109.5°	109.5°
C19	C20	H22	109.5°	109.5°
N2	C19	N3	121.0°	122.7°
C19	N2	C18	119.4°	120.7°
C19	N3	C21	121.3°	121.0°
N2	C18	N1	130.2°	134.1°
N2	C18	C22	120.5°	118.5°
N3	C21	C22	118.5°	118.3°
N3	C21	N4	120.0°	120.8°
C17	N1	C18	124.3°	124.8°
C17	N1	C16	125.1°	124.8°
N1	C17	H14	109.5°	109.5°
N1	C17	H15	109.4°	109.5°
N1	C17	H16	109.4°	109.5°
N1	C18	C22	109.3°	107.4°
C18	N1	C16	110.6°	110.3°
C18	C22	C21	119.3°	118.8°
C18	C22	C15	105.5°	106.1°
C22	C21	N4	121.5°	120.9°
C21	C22	C15	135.2°	135.1°
C21	N4	H18	109.5°	120.0°
C21	N4	H19	109.4°	120.0°
N1	C16	C15	110.1°	109.6°
N1	C16	H17	125.0°	125.2°
C22	C15	C16	104.5°	106.5°
C22	C15	C14	131.7°	126.7°
C16	C15	C14	123.7°	126.8°
C15	C16	H17	125.0°	125.2°
C15	C14	C13	121.0°	120.1°
C15	C14	C10	119.7°	120.1°
C13	C14	C10	119.2°	119.9°
C14	C13	C12	120.2°	120.0°
C14	C13	H12	119.9°	120.0°
C14	C10	C11	120.3°	120.0°
C14	C10	C9	120.7°	120.0°
C11	C10	C9	119.0°	120.0°
C10	C11	H1	109.5°	109.5°
C10	C11	H2	109.5°	109.5°
C10	C11	H3	109.5°	109.5°
C13	C12	C8	120.7°	120.0°
C13	C12	H11	119.6°	120.0°
C12	C13	H12	119.9°	120.0°
C10	C9	C8	121.0°	120.0°
C10	C9	H13	119.5°	120.0°
C12	C8	C9	118.1°	120.1°
C12	C8	N	125.9°	119.9°
C8	C12	H11	119.6°	120.0°
C9	C8	N	116.0°	120.0°
C8	C9	H13	119.5°	120.0°
C8	N	C7	126.8°	120.0°
C8	N	H10	116.6°	120.0°
N	C7	O1	126.3°	120.0°
N	C7	C6	115.1°	120.0°
C7	N	H10	116.6°	120.0°
O1	C7	C6	118.5°	120.0°
C7	C6	O	109.6°	109.5°
C7	C6	C5	112.0°	109.5°
C7	C6	H4	107.6°	109.5°
O	C6	C5	111.2°	109.4°
O	C6	H4	108.5°	109.5°
C6	O	H5	109.5°	114.0°
C6	C5	C4	117.8°	120.0°
C6	C5	C3	122.6°	120.0°
C5	C6	H4	107.9°	109.5°
C4	C5	C3	119.7°	120.0°
C5	C4	C	120.1°	120.0°
C5	C4	H9	120.0°	120.0°
C5	C3	C2	120.3°	120.1°
C5	C3	H6	119.9°	120.0°
C4	C	F	118.7°	120.0°
C4	C	C1	120.4°	119.9°
C	C4	H9	120.0°	120.0°
C3	C2	C1	119.6°	120.0°
C2	C3	H6	119.8°	120.0°
C3	C2	H7	120.2°	120.0°
F	C	C1	121.0°	120.1°
C	C1	C2	120.0°	120.0°
C	C1	H8	120.1°	120.0°
C1	C2	H7	120.2°	120.0°
C2	C1	H8	120.0°	120.0°
H1	C11	H2	109.4°	109.5°
H1	C11	H3	109.5°	109.4°
H2	C11	H3	109.5°	109.5°
H14	C17	H15	109.5°	109.5°
H14	C17	H16	109.5°	109.5°
H15	C17	H16	109.5°	109.4°
H18	N4	H19	109.5°	120.0°
H20	C20	H21	109.5°	109.4°
H20	C20	H22	109.4°	109.4°
H21	C20	H22	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C20	C19	N2	N3	180.0°	179.5°
C20	C19	N2	C18	180.0°	180.0°
C20	C19	N3	C21	180.0°	179.8°
C19	C20	H20	H21	120.0°	120.0°
C19	C20	H20	H22	120.0°	120.1°
C19	C20	H21	H22	120.0°	120.1°
N2	C19	N3	C21	0.0°	0.2°
C19	N2	C18	N1	179.9°	179.8°
C19	N2	C18	C22	0.0°	0.5°
N2	C19	C20	H20	0.0°	90.0°
N2	C19	C20	H21	120.0°	150.0°
N2	C19	C20	H22	120.0°	30.0°
N3	C19	N2	C18	0.0°	0.5°
C19	N3	C21	C22	0.1°	0.0°
C19	N3	C21	N4	180.0°	179.9°
N3	C19	C20	H20	180.0°	89.5°
N3	C19	C20	H21	60.0°	30.4°
N3	C19	C20	H22	60.0°	150.5°
N2	C18	N1	C17	0.0°	0.3°
N2	C18	N1	C22	180.0°	179.7°
N2	C18	C22	C21	0.0°	0.2°
N2	C18	N1	C16	179.9°	180.0°
N2	C18	C22	C15	179.9°	179.8°
N3	C21	C22	C18	0.1°	0.0°
N3	C21	C22	N4	180.0°	179.9°
N3	C21	C22	C15	179.9°	180.0°
N3	C21	N4	H18	0.0°	180.0°
N3	C21	N4	H19	120.0°	0.1°
C17	N1	C18	C16	179.9°	179.7°
C17	N1	C18	C22	180.0°	180.0°
C17	N1	C16	C15	179.9°	179.8°
N1	C17	H14	H15	120.0°	120.0°
N1	C17	H14	H16	120.0°	120.0°
N1	C17	H15	H16	120.0°	120.0°
C17	N1	C16	H17	0.1°	0.2°
N1	C18	C22	C21	180.0°	180.0°
N1	C18	C22	C15	0.1°	0.0°
C18	N1	C16	C15	0.2°	0.4°
C18	N1	C17	H14	180.0°	90.0°
C18	N1	C17	H15	60.0°	150.0°
C18	N1	C17	H16	60.0°	30.0°
C18	N1	C16	H17	179.8°	180.0°
C18	C22	C21	C15	179.9°	180.0°
C18	C22	C21	N4	180.0°	180.0°
C22	C18	N1	C16	0.1°	0.2°
C18	C22	C15	C16	0.2°	0.3°
C18	C22	C15	C14	179.6°	180.0°
C21	C22	C15	C16	179.9°	179.8°
C21	C22	C15	C14	0.5°	0.0°
C22	C21	N4	H18	180.0°	0.0°
C22	C21	N4	H19	60.0°	180.0°
N4	C21	C22	C15	0.1°	0.1°
C21	N4	H18	H19	120.0°	180.0°
N1	C16	C15	C22	0.3°	0.4°
N1	C16	C15	H17	180.0°	179.6°
N1	C16	C15	C14	179.7°	179.9°
C16	N1	C17	H14	0.1°	89.7°
C16	N1	C17	H15	120.1°	30.3°
C16	N1	C17	H16	119.9°	150.3°
C22	C15	C16	C14	179.5°	179.7°
C22	C15	C14	C13	68.0°	115.0°
C22	C15	C14	C10	114.9°	65.0°
C22	C15	C16	H17	179.7°	180.0°
C16	C15	C14	C13	111.3°	64.7°
C16	C15	C14	C10	65.8°	115.3°
C15	C14	C13	C10	177.2°	180.0°
C15	C14	C10	C11	2.2°	0.3°
C15	C14	C13	C12	178.6°	179.5°
C15	C14	C10	C9	178.4°	180.0°
C15	C14	C13	H12	1.4°	0.3°
C14	C15	C16	H17	0.2°	0.3°
C13	C14	C10	C11	179.4°	179.7°
C14	C13	C12	H12	180.0°	179.2°
C13	C14	C10	C9	1.2°	0.0°
C14	C13	C12	C8	0.4°	0.8°
C14	C13	C12	H11	179.6°	179.7°
C14	C10	C11	C9	179.5°	179.7°
C10	C14	C13	C12	1.5°	0.5°
C14	C10	C9	C8	0.3°	0.3°
C14	C10	C11	H1	90.3°	89.8°
C14	C10	C11	H2	149.7°	30.3°
C14	C10	C11	H3	29.7°	150.3°
C10	C14	C13	H12	178.5°	179.7°
C14	C10	C9	H13	179.8°	179.8°
C11	C10	C9	C8	179.2°	180.0°
C10	C11	H1	H2	120.0°	120.0°
C10	C11	H1	H3	120.0°	120.0°
C10	C11	H2	H3	120.0°	120.0°
C11	C10	C9	H13	0.8°	0.1°
C13	C12	C8	H11	180.0°	179.5°
C13	C12	C8	C9	1.0°	0.5°
C13	C12	C8	N	178.5°	179.5°
C10	C9	C8	C12	1.3°	0.1°
C10	C9	C8	H13	180.0°	179.9°
C10	C9	C8	N	179.1°	180.0°
C9	C10	C11	H1	90.3°	89.9°
C9	C10	C11	H2	29.7°	150.0°
C9	C10	C11	H3	149.7°	30.0°
C12	C8	C9	N	177.8°	180.0°
C12	C8	N	C7	9.7°	35.1°
C12	C8	N	H10	170.3°	144.9°
C8	C12	C13	H12	179.6°	180.0°
C12	C8	C9	H13	178.7°	180.0°
C9	C8	N	C7	167.9°	144.9°
C9	C8	N	H10	12.2°	35.1°
C9	C8	C12	H11	179.0°	180.0°
C8	N	C7	H10	180.0°	180.0°
C8	N	C7	O1	12.3°	4.6°
C8	N	C7	C6	163.6°	175.4°
N	C8	C12	H11	1.5°	0.0°
N	C8	C9	H13	0.9°	0.0°
N	C7	O1	C6	175.7°	180.0°
N	C7	C6	O	35.9°	175.0°
N	C7	C6	C5	87.9°	65.0°
N	C7	C6	H4	153.7°	55.0°
O1	C7	C6	O	140.3°	5.0°
O1	C7	C6	C5	95.9°	115.0°
O1	C7	C6	H4	22.5°	125.0°
O1	C7	N	H10	167.7°	175.4°
C7	C6	O	C5	124.3°	120.0°
C7	C6	O	H4	117.2°	120.0°
C7	C6	C5	H4	118.3°	120.1°
C7	C6	C5	C4	69.4°	95.0°
C7	C6	C5	C3	111.2°	85.3°
C7	C6	O	H5	180.0°	60.0°
C6	C7	N	H10	16.4°	4.6°
O	C6	C5	H4	118.8°	120.0°
O	C6	C5	C4	167.7°	145.0°
O	C6	C5	C3	11.7°	34.7°
C6	C5	C4	C3	179.4°	179.7°
C6	C5	C4	C	179.8°	179.7°
C6	C5	C3	C2	179.9°	180.0°
C5	C6	O	H5	55.7°	60.0°
C6	C5	C3	H6	0.1°	0.0°
C6	C5	C4	H9	0.2°	0.0°
C5	C4	C	H9	180.0°	179.7°
C4	C5	C3	C2	0.6°	0.3°
C5	C4	C	F	179.8°	180.0°
C5	C4	C	C1	0.2°	0.6°
C4	C5	C6	H4	48.9°	25.0°
C4	C5	C3	H6	179.4°	179.7°
C3	C5	C4	C	0.4°	0.6°
C5	C3	C2	H6	180.0°	180.0°
C5	C3	C2	C1	0.5°	0.0°
C3	C5	C6	H4	130.5°	154.7°
C5	C3	C2	H7	179.5°	179.9°
C3	C5	C4	H9	179.6°	179.7°
C4	C	F	C1	180.0°	179.4°
C4	C	C1	C2	0.1°	0.3°
C4	C	C1	H8	179.9°	179.7°
C3	C2	C1	C	0.3°	0.0°
C3	C2	C1	H7	180.0°	180.0°
C3	C2	C1	H8	179.7°	180.0°
F	C	C1	C2	179.9°	179.7°
F	C	C1	H8	0.1°	0.3°
F	C	C4	H9	0.2°	0.3°
C	C1	C2	H8	180.0°	180.0°
C	C1	C2	H7	179.7°	180.0°
C1	C	C4	H9	179.8°	179.7°
C1	C2	C3	H6	179.5°	180.0°
H1	C11	H2	H3	120.0°	120.0°
H4	C6	O	H5	62.8°	180.0°
H6	C3	C2	H7	0.5°	0.0°
H7	C2	C1	H8	0.3°	0.0°
H11	C12	C13	H12	0.4°	0.5°
H14	C17	H15	H16	120.0°	120.0°
H20	C20	H21	H22	120.0°	119.9°

Release date:	2022-11-30
Definition date:	2022-10-11
Last modified:	2022-11-25
Release status:	REL
Processing site:	RCSB
Derived from:	8EQD