WPB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C20	N3	doub	1.31Å	1.34Å	Aromatic
C20	N2	sing	1.32Å	1.36Å	Aromatic
N3	C17	sing	1.33Å	1.35Å	Aromatic
N2	C19	doub	1.33Å	1.35Å	Aromatic
C21	N1	sing	1.46Å	1.48Å
C17	N1	sing	1.37Å	1.33Å	Aromatic
C17	C16	doub	1.40Å	1.47Å	Aromatic
N1	C18	sing	1.37Å	1.36Å	Aromatic
C19	C16	sing	1.40Å	1.47Å	Aromatic
C19	N4	sing	1.38Å	1.36Å
C16	C7	sing	1.47Å	1.47Å	Aromatic
C18	C7	doub	1.36Å	1.39Å	Aromatic
C7	C1	sing	1.48Å	1.50Å
C1	C	doub	1.39Å	1.39Å	Aromatic
C1	C2	sing	1.39Å	1.47Å	Aromatic
C6	C2	sing	1.51Å	1.50Å
C	C5	sing	1.38Å	1.39Å	Aromatic
C2	C3	doub	1.38Å	1.37Å	Aromatic
C5	C4	doub	1.39Å	1.40Å	Aromatic
C3	C4	sing	1.39Å	1.38Å	Aromatic
C4	N	sing	1.40Å	1.36Å
N	C8	sing	1.35Å	1.34Å
O	C8	doub	1.21Å	1.21Å
C8	C9	sing	1.51Å	1.49Å
C9	O1	sing	1.43Å	1.44Å
C9	C10	sing	1.51Å	1.48Å
C10	C11	doub	1.38Å	1.40Å	Aromatic
C10	C15	sing	1.38Å	1.38Å	Aromatic
C11	C12	sing	1.38Å	1.40Å	Aromatic
C15	C14	doub	1.38Å	1.38Å	Aromatic
C12	C13	doub	1.38Å	1.40Å	Aromatic
C14	C13	sing	1.38Å	1.40Å	Aromatic
C14	F	sing	1.35Å	1.34Å
C18	H1	sing	1.08Å	1.08Å
C13	H2	sing	1.08Å	1.08Å
C12	H3	sing	1.08Å	1.08Å
C11	H4	sing	1.08Å	1.08Å
C9	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.08Å	1.08Å
O1	H7	sing	0.97Å	0.95Å
C5	H8	sing	1.08Å	1.08Å
C6	H9	sing	1.09Å	1.10Å
C6	H10	sing	1.09Å	1.10Å
C6	H11	sing	1.09Å	1.10Å
C15	H12	sing	1.08Å	1.08Å
C20	H13	sing	1.08Å	1.08Å
C21	H14	sing	1.09Å	1.10Å
C21	H15	sing	1.09Å	1.10Å
C21	H16	sing	1.09Å	1.10Å
N	H17	sing	0.97Å	1.00Å
C	H18	sing	1.08Å	1.08Å
N4	H19	sing	0.97Å	1.00Å
N4	H20	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N3	C20	N2	123.2°	122.7°
C20	N3	C17	119.6°	120.7°
N3	C20	H13	118.4°	118.6°
C20	N2	C19	123.3°	121.0°
N2	C20	H13	118.4°	118.6°
N3	C17	N1	132.7°	134.1°
N3	C17	C16	119.8°	118.5°
N2	C19	C16	116.2°	118.4°
N2	C19	N4	122.4°	120.9°
C21	N1	C17	122.0°	124.9°
C21	N1	C18	126.6°	124.9°
N1	C21	H14	109.5°	109.5°
N1	C21	H15	109.5°	109.5°
N1	C21	H16	109.5°	109.5°
N1	C17	C16	107.4°	107.4°
C17	N1	C18	111.4°	110.3°
C17	C16	C19	117.9°	118.7°
C17	C16	C7	105.4°	106.2°
N1	C18	C7	111.0°	109.6°
N1	C18	H1	124.5°	125.2°
C16	C19	N4	121.4°	120.8°
C19	C16	C7	136.7°	135.1°
C19	N4	H19	109.5°	120.0°
C19	N4	H20	109.5°	119.9°
C16	C7	C18	104.8°	106.5°
C16	C7	C1	128.5°	126.8°
C18	C7	C1	126.7°	126.8°
C7	C18	H1	124.5°	125.1°
C7	C1	C	124.8°	120.1°
C7	C1	C2	117.2°	120.0°
C	C1	C2	118.0°	119.9°
C1	C	C5	119.9°	119.9°
C1	C	H18	120.0°	120.1°
C1	C2	C6	119.9°	120.0°
C1	C2	C3	120.4°	119.9°
C6	C2	C3	119.7°	120.1°
C2	C6	H9	109.5°	109.4°
C2	C6	H10	109.4°	109.4°
C2	C6	H11	109.5°	109.5°
C	C5	C4	121.0°	120.1°
C	C5	H8	119.5°	119.9°
C5	C	H18	120.1°	120.0°
C2	C3	C4	120.3°	120.1°
C2	C3	H6	119.8°	119.9°
C5	C4	C3	120.4°	120.1°
C5	C4	N	126.1°	119.9°
C4	C5	H8	119.5°	120.0°
C3	C4	N	113.4°	120.0°
C4	C3	H6	119.9°	119.9°
C4	N	C8	127.7°	120.0°
C4	N	H17	116.1°	119.9°
N	C8	O	127.8°	120.0°
N	C8	C9	113.4°	120.0°
C8	N	H17	116.1°	120.1°
O	C8	C9	118.7°	120.0°
C8	C9	O1	108.8°	109.5°
C8	C9	C10	109.7°	109.5°
C8	C9	H5	108.2°	109.5°
O1	C9	C10	112.7°	109.5°
O1	C9	H5	108.9°	109.4°
C9	O1	H7	109.5°	114.0°
C9	C10	C11	123.6°	120.0°
C9	C10	C15	116.0°	120.0°
C10	C9	H5	108.3°	109.5°
C11	C10	C15	120.4°	120.0°
C10	C11	C12	120.0°	120.1°
C10	C11	H4	120.0°	120.0°
C10	C15	C14	119.7°	119.9°
C10	C15	H12	120.1°	120.0°
C11	C12	C13	119.2°	120.0°
C11	C12	H3	120.4°	120.0°
C12	C11	H4	120.0°	120.0°
C15	C14	C13	120.9°	119.9°
C15	C14	F	117.1°	120.0°
C14	C15	H12	120.1°	120.0°
C12	C13	C14	119.7°	120.0°
C12	C13	H2	120.2°	120.0°
C13	C12	H3	120.4°	120.0°
C13	C14	F	122.0°	120.0°
C14	C13	H2	120.1°	120.0°
H9	C6	H10	109.5°	109.5°
H9	C6	H11	109.5°	109.5°
H10	C6	H11	109.5°	109.5°
H14	C21	H15	109.5°	109.5°
H14	C21	H16	109.5°	109.4°
H15	C21	H16	109.5°	109.4°
H19	N4	H20	109.5°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N3	C20	N2	H13	180.0°	179.2°
N3	C20	N2	C19	0.1°	0.7°
C20	N3	C17	N1	179.3°	180.0°
C20	N3	C17	C16	0.1°	0.5°
N2	C20	N3	C17	0.2°	0.8°
C20	N2	C19	C16	0.1°	0.3°
C20	N2	C19	N4	179.8°	179.7°
N3	C17	N1	C21	0.7°	0.4°
N3	C17	N1	C16	179.3°	179.5°
N3	C17	N1	C18	179.3°	180.0°
N3	C17	C16	C19	0.4°	0.1°
N3	C17	C16	C7	179.2°	179.9°
C17	N3	C20	H13	179.8°	180.0°
N2	C19	C16	C17	0.4°	0.0°
N2	C19	C16	N4	179.9°	180.0°
N2	C19	C16	C7	179.0°	180.0°
C19	N2	C20	H13	179.9°	179.9°
N2	C19	N4	H19	0.0°	179.9°
N2	C19	N4	H20	120.0°	0.0°
C21	N1	C17	C18	180.0°	179.5°
C21	N1	C17	C16	179.9°	180.0°
C21	N1	C18	C7	179.7°	180.0°
C21	N1	C18	H1	0.3°	0.3°
N1	C21	H14	H15	120.0°	120.0°
N1	C21	H14	H16	120.0°	120.0°
N1	C21	H15	H16	120.0°	120.0°
N1	C17	C16	C19	179.7°	179.8°
N1	C17	C16	C7	0.2°	0.3°
C17	N1	C18	C7	0.3°	0.5°
C17	N1	C18	H1	179.7°	179.9°
C17	N1	C21	H14	180.0°	90.0°
C17	N1	C21	H15	60.0°	150.0°
C17	N1	C21	H16	60.0°	30.0°
C16	C17	N1	C18	0.1°	0.5°
C17	C16	C19	C7	179.3°	179.9°
C17	C16	C19	N4	179.6°	180.0°
C17	C16	C7	C18	0.4°	0.0°
C17	C16	C7	C1	178.2°	180.0°
N1	C18	C7	C16	0.4°	0.3°
N1	C18	C7	H1	180.0°	179.7°
N1	C18	C7	C1	178.3°	179.7°
C18	N1	C21	H14	0.0°	90.5°
C18	N1	C21	H15	120.1°	29.5°
C18	N1	C21	H16	120.0°	149.5°
C19	C16	C7	C18	179.8°	180.0°
C19	C16	C7	C1	2.4°	0.1°
C16	C19	N4	H19	180.0°	0.1°
C16	C19	N4	H20	59.9°	180.0°
N4	C19	C16	C7	1.1°	0.1°
C19	N4	H19	H20	120.0°	179.9°
C16	C7	C18	C1	177.9°	179.9°
C16	C7	C1	C	69.2°	115.0°
C16	C7	C1	C2	110.1°	64.8°
C16	C7	C18	H1	179.6°	179.9°
C18	C7	C1	C	113.5°	65.0°
C18	C7	C1	C2	67.3°	115.3°
C7	C1	C	C2	179.2°	179.7°
C7	C1	C2	C6	0.0°	0.3°
C7	C1	C	C5	180.0°	179.7°
C7	C1	C2	C3	179.7°	179.7°
C1	C7	C18	H1	1.7°	0.0°
C7	C1	C	H18	0.0°	0.3°
C	C1	C2	C6	179.3°	180.0°
C1	C	C5	H18	180.0°	179.9°
C	C1	C2	C3	1.1°	0.0°
C1	C	C5	C4	0.6°	0.1°
C1	C	C5	H8	179.4°	180.0°
C1	C2	C6	C3	179.6°	180.0°
C2	C1	C	C5	0.8°	0.1°
C1	C2	C3	C4	1.1°	0.0°
C1	C2	C3	H6	178.9°	179.9°
C1	C2	C6	H9	89.8°	90.0°
C1	C2	C6	H10	150.2°	150.0°
C1	C2	C6	H11	30.2°	30.0°
C2	C1	C	H18	179.2°	180.0°
C6	C2	C3	C4	179.3°	180.0°
C6	C2	C3	H6	0.7°	0.1°
C2	C6	H9	H10	120.0°	120.0°
C2	C6	H9	H11	120.0°	120.0°
C2	C6	H10	H11	120.0°	120.0°
C	C5	C4	H8	180.0°	179.9°
C	C5	C4	C3	0.7°	0.0°
C	C5	C4	N	178.6°	179.9°
C2	C3	C4	C5	0.9°	0.0°
C2	C3	C4	H6	180.0°	180.0°
C2	C3	C4	N	179.1°	180.0°
C3	C2	C6	H9	89.8°	90.0°
C3	C2	C6	H10	30.2°	30.0°
C3	C2	C6	H11	150.1°	150.0°
C5	C4	C3	N	178.2°	180.0°
C5	C4	N	C8	9.9°	35.1°
C5	C4	C3	H6	179.1°	180.0°
C5	C4	N	H17	170.1°	144.9°
C4	C5	C	H18	179.4°	180.0°
C3	C4	N	C8	168.2°	144.8°
C3	C4	C5	H8	179.3°	180.0°
C3	C4	N	H17	11.8°	35.1°
C4	N	C8	H17	180.0°	180.0°
C4	N	C8	O	15.4°	4.6°
C4	N	C8	C9	161.1°	175.4°
N	C4	C3	H6	0.9°	0.0°
N	C4	C5	H8	1.4°	0.0°
N	C8	O	C9	176.4°	180.0°
N	C8	C9	O1	24.6°	175.0°
N	C8	C9	C10	99.3°	65.0°
N	C8	C9	H5	142.7°	55.0°
O	C8	C9	O1	152.3°	5.0°
O	C8	C9	C10	83.9°	115.0°
O	C8	C9	H5	34.2°	124.9°
O	C8	N	H17	164.6°	175.4°
C8	C9	O1	C10	122.0°	120.0°
C8	C9	O1	H5	117.8°	120.0°
C8	C9	C10	H5	118.0°	120.1°
C8	C9	C10	C11	107.3°	95.0°
C8	C9	C10	C15	73.5°	85.0°
C8	C9	O1	H7	180.0°	60.0°
C9	C8	N	H17	18.9°	4.6°
O1	C9	C10	H5	120.5°	119.9°
O1	C9	C10	C11	14.2°	145.0°
O1	C9	C10	C15	165.0°	35.0°
C9	C10	C11	C15	179.2°	180.0°
C9	C10	C11	C12	179.8°	180.0°
C9	C10	C15	C14	179.9°	179.8°
C9	C10	C11	H4	0.2°	0.0°
C10	C9	O1	H7	58.0°	60.0°
C9	C10	C15	H12	0.1°	0.1°
C10	C11	C12	H4	180.0°	179.9°
C11	C10	C15	C14	0.7°	0.2°
C10	C11	C12	C13	0.5°	0.0°
C10	C11	C12	H3	179.5°	180.0°
C11	C10	C9	H5	134.8°	25.0°
C11	C10	C15	H12	179.3°	179.9°
C15	C10	C11	C12	0.6°	0.0°
C10	C15	C14	H12	180.0°	179.7°
C10	C15	C14	C13	0.6°	0.5°
C10	C15	C14	F	180.0°	179.7°
C15	C10	C11	H4	179.4°	180.0°
C15	C10	C9	H5	44.5°	155.0°
C11	C12	C13	H3	180.0°	180.0°
C11	C12	C13	C14	0.4°	0.2°
C11	C12	C13	H2	179.6°	180.0°
C15	C14	C13	C12	0.4°	0.5°
C15	C14	C13	F	179.4°	179.8°
C15	C14	C13	H2	179.6°	179.7°
C12	C13	C14	H2	180.0°	179.8°
C12	C13	C14	F	179.9°	179.7°
C13	C12	C11	H4	179.5°	180.0°
C14	C13	C12	H3	179.6°	179.8°
C13	C14	C15	H12	179.5°	179.8°
F	C14	C13	H2	0.1°	0.0°
F	C14	C15	H12	0.0°	0.0°
H2	C13	C12	H3	0.4°	0.0°
H3	C12	C11	H4	0.5°	0.0°
H5	C9	O1	H7	62.2°	180.0°
H8	C5	C	H18	0.6°	0.0°
H9	C6	H10	H11	120.0°	120.1°
H14	C21	H15	H16	120.0°	119.9°

Release date:	2022-11-30
Definition date:	2022-10-10
Last modified:	2022-11-25
Release status:	REL
Processing site:	RCSB
Derived from:	8EQ9