A1BWG

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O1	sing	1.43Å	1.40Å
O1	C2	sing	1.36Å	1.40Å
F1	C3	sing	1.35Å	1.37Å
C2	C3	doub	1.39Å	1.39Å	Aromatic
C2	C7	sing	1.39Å	1.38Å	Aromatic
C3	C4	sing	1.38Å	1.39Å	Aromatic
C7	C6	doub	1.38Å	1.39Å	Aromatic
C4	F2	sing	1.35Å	1.37Å
C4	C5	doub	1.40Å	1.39Å	Aromatic
C6	C5	sing	1.39Å	1.39Å	Aromatic
C5	C8	sing	1.48Å	1.53Å
C8	C9	doub	1.40Å	1.41Å	Aromatic
C8	C14	sing	1.40Å	1.41Å	Aromatic
N1	C9	sing	1.34Å	1.39Å	Aromatic
N1	C10	doub	1.31Å	1.33Å	Aromatic
C11	C10	sing	1.51Å	1.53Å
C9	N2	sing	1.37Å	1.32Å	Aromatic
C15	C14	sing	1.51Å	1.53Å
C14	N3	doub	1.31Å	1.35Å	Aromatic
C10	C12	sing	1.40Å	1.36Å	Aromatic
N2	N3	sing	1.40Å	1.41Å	Aromatic
N2	C13	sing	1.37Å	1.36Å	Aromatic
C12	C13	doub	1.36Å	1.35Å	Aromatic
C13	C16	sing	1.51Å	1.53Å
F4	C16	sing	1.40Å	1.37Å
C16	F3	sing	1.40Å	1.36Å
C16	F5	sing	1.40Å	1.36Å
C6	H1	sing	1.08Å	1.08Å
C7	H2	sing	1.08Å	1.08Å
C15	H3	sing	1.09Å	1.10Å
C15	H4	sing	1.09Å	1.10Å
C15	H5	sing	1.09Å	1.10Å
C1	H6	sing	1.09Å	1.10Å
C1	H7	sing	1.09Å	1.10Å
C1	H8	sing	1.09Å	1.10Å
C11	H9	sing	1.09Å	1.10Å
C11	H10	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C12	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	O1	C2	113.8°	117.0°
O1	C1	H6	109.5°	109.5°
O1	C1	H7	109.4°	109.5°
O1	C1	H8	109.5°	109.5°
O1	C2	C3	120.2°	120.0°
O1	C2	C7	119.8°	119.9°
F1	C3	C2	120.0°	120.0°
F1	C3	C4	120.0°	120.0°
C3	C2	C7	120.0°	120.1°
C2	C3	C4	120.0°	120.0°
C2	C7	C6	120.0°	120.2°
C2	C7	H2	120.0°	119.9°
C3	C4	F2	120.1°	120.1°
C3	C4	C5	120.0°	119.9°
C7	C6	C5	120.1°	120.0°
C7	C6	H1	120.0°	120.0°
C6	C7	H2	120.0°	119.9°
F2	C4	C5	119.9°	120.1°
C4	C5	C6	120.0°	119.8°
C4	C5	C8	120.2°	120.1°
C6	C5	C8	119.8°	120.1°
C5	C6	H1	120.0°	120.0°
C5	C8	C9	126.7°	126.4°
C5	C8	C14	125.8°	126.4°
C9	C8	C14	107.4°	107.2°
C8	C9	N1	132.9°	132.6°
C8	C9	N2	107.3°	106.8°
C8	C14	C15	126.2°	125.5°
C8	C14	N3	107.6°	108.9°
C9	N1	C10	120.0°	120.9°
N1	C9	N2	119.9°	120.7°
N1	C10	C11	120.2°	119.9°
N1	C10	C12	119.9°	120.2°
C11	C10	C12	119.8°	119.9°
C10	C11	H9	109.5°	109.5°
C10	C11	H10	109.5°	109.5°
C10	C11	H11	109.5°	109.4°
C9	N2	N3	110.4°	107.9°
C9	N2	C13	120.4°	119.7°
C15	C14	N3	126.2°	125.5°
C14	C15	H3	109.5°	109.4°
C14	C15	H4	109.4°	109.5°
C14	C15	H5	109.5°	109.5°
C14	N3	N2	107.3°	109.2°
C10	C12	C13	119.9°	119.5°
C10	C12	H12	120.1°	120.3°
N3	N2	C13	129.1°	132.4°
N2	C13	C12	120.0°	119.1°
N2	C13	C16	120.4°	120.4°
C12	C13	C16	119.7°	120.5°
C13	C12	H12	120.1°	120.2°
C13	C16	F4	109.8°	109.4°
C13	C16	F3	109.2°	109.5°
C13	C16	F5	109.5°	109.5°
F4	C16	F3	109.2°	109.4°
F4	C16	F5	109.5°	109.5°
F3	C16	F5	109.6°	109.5°
H3	C15	H4	109.5°	109.5°
H3	C15	H5	109.4°	109.5°
H4	C15	H5	109.5°	109.5°
H6	C1	H7	109.5°	109.5°
H6	C1	H8	109.5°	109.4°
H7	C1	H8	109.5°	109.4°
H9	C11	H10	109.5°	109.5°
H9	C11	H11	109.5°	109.5°
H10	C11	H11	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	O1	C2	C3	119.8°	180.0°
C1	O1	C2	C7	60.0°	0.5°
O1	C1	H6	H7	120.0°	120.0°
O1	C1	H6	H8	120.0°	120.1°
O1	C1	H7	H8	120.0°	120.0°
O1	C2	C3	F1	0.2°	0.0°
O1	C2	C3	C7	179.8°	179.5°
O1	C2	C3	C4	179.9°	180.0°
O1	C2	C7	C6	179.9°	179.7°
O1	C2	C7	H2	0.1°	0.2°
C2	O1	C1	H6	180.0°	60.0°
C2	O1	C1	H7	60.0°	180.0°
C2	O1	C1	H8	60.0°	60.0°
F1	C3	C2	C4	179.9°	180.0°
F1	C3	C2	C7	180.0°	179.5°
F1	C3	C4	F2	0.0°	0.2°
F1	C3	C4	C5	179.9°	179.4°
C3	C2	C7	C6	0.1°	0.2°
C2	C3	C4	F2	179.9°	179.7°
C2	C3	C4	C5	0.0°	0.6°
C3	C2	C7	H2	179.9°	179.7°
C7	C2	C3	C4	0.1°	0.6°
C2	C7	C6	H2	180.0°	179.9°
C2	C7	C6	C5	0.0°	0.0°
C2	C7	C6	H1	180.0°	180.0°
C3	C4	F2	C5	179.9°	179.7°
C3	C4	C5	C6	0.1°	0.4°
C3	C4	C5	C8	179.9°	179.7°
C7	C6	C5	C4	0.1°	0.0°
C7	C6	C5	H1	180.0°	180.0°
C7	C6	C5	C8	179.9°	179.9°
F2	C4	C5	C6	180.0°	180.0°
F2	C4	C5	C8	0.2°	0.1°
C4	C5	C6	C8	179.7°	179.9°
C4	C5	C8	C9	85.9°	89.9°
C4	C5	C8	C14	94.4°	90.0°
C4	C5	C6	H1	179.9°	180.0°
C6	C5	C8	C9	94.4°	90.0°
C6	C5	C8	C14	85.3°	90.1°
C5	C6	C7	H2	180.0°	180.0°
C5	C8	C9	C14	179.8°	180.0°
C5	C8	C9	N1	0.2°	0.1°
C5	C8	C9	N2	179.9°	180.0°
C5	C8	C14	C15	0.2°	0.1°
C5	C8	C14	N3	179.8°	180.0°
C8	C5	C6	H1	0.1°	0.1°
C8	C9	N1	N2	179.9°	179.9°
C8	C9	N1	C10	179.9°	179.9°
C9	C8	C14	C15	180.0°	180.0°
C9	C8	C14	N3	0.1°	0.0°
C8	C9	N2	N3	0.1°	0.1°
C8	C9	N2	C13	179.9°	180.0°
C14	C8	C9	N1	180.0°	180.0°
C14	C8	C9	N2	0.1°	0.1°
C8	C14	C15	N3	179.9°	179.9°
C8	C14	N3	N2	0.0°	0.0°
C8	C14	C15	H3	179.9°	90.0°
C8	C14	C15	H4	60.0°	150.0°
C8	C14	C15	H5	59.9°	30.0°
C9	N1	C10	C11	180.0°	179.9°
C9	N1	C10	C12	0.1°	0.0°
N1	C9	N2	N3	180.0°	180.0°
N1	C9	N2	C13	0.1°	0.1°
N1	C10	C11	C12	179.9°	180.0°
C10	N1	C9	N2	0.0°	0.0°
N1	C10	C12	C13	0.2°	0.1°
N1	C10	C11	H9	0.0°	0.0°
N1	C10	C11	H10	120.0°	120.0°
N1	C10	C11	H11	120.0°	120.0°
N1	C10	C12	H12	179.8°	180.0°
C11	C10	C12	C13	179.8°	179.9°
C10	C11	H9	H10	120.0°	120.0°
C10	C11	H9	H11	120.0°	119.9°
C10	C11	H10	H11	120.0°	120.0°
C11	C10	C12	H12	0.2°	0.0°
C9	N2	N3	C14	0.0°	0.0°
C9	N2	N3	C13	180.0°	179.9°
C9	N2	C13	C12	0.2°	0.1°
C9	N2	C13	C16	179.9°	180.0°
C15	C14	N3	N2	180.0°	179.9°
C14	C15	H3	H4	120.0°	120.0°
C14	C15	H3	H5	120.0°	120.0°
C14	C15	H4	H5	120.0°	120.0°
C14	N3	N2	C13	179.9°	180.0°
N3	C14	C15	H3	0.0°	89.9°
N3	C14	C15	H4	120.0°	30.0°
N3	C14	C15	H5	120.0°	150.1°
C10	C12	C13	N2	0.3°	0.1°
C10	C12	C13	H12	180.0°	179.9°
C10	C12	C13	C16	180.0°	180.0°
C12	C10	C11	H9	179.9°	180.0°
C12	C10	C11	H10	59.9°	59.9°
C12	C10	C11	H11	60.0°	60.1°
N3	N2	C13	C12	179.8°	180.0°
N3	N2	C13	C16	0.2°	0.1°
N2	C13	C12	C16	179.7°	179.9°
N2	C13	C16	F4	42.4°	60.1°
N2	C13	C16	F3	162.1°	180.0°
N2	C13	C16	F5	77.9°	59.9°
N2	C13	C12	H12	179.7°	180.0°
C12	C13	C16	F4	137.9°	120.1°
C12	C13	C16	F3	18.2°	0.1°
C12	C13	C16	F5	101.8°	120.0°
C13	C16	F4	F3	119.7°	120.0°
C13	C16	F4	F5	120.3°	120.0°
C13	C16	F3	F5	119.9°	120.1°
C16	C13	C12	H12	0.0°	0.1°
F4	C16	F3	F5	120.0°	120.0°
H1	C6	C7	H2	0.0°	0.0°
H3	C15	H4	H5	120.0°	120.0°
H6	C1	H7	H8	120.0°	119.9°
H9	C11	H10	H11	120.0°	120.0°

Release date:	2026-09-09
Definition date:	2025-02-10
Last modified:	2026-09-04
Release status:	REL
Processing site:	RCSB
Derived from:	9N8Y