A1BG3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.51Å
C2	C3	doub	1.38Å	1.39Å	Aromatic
C3	C4	sing	1.40Å	1.40Å	Aromatic
C4	C5	sing	1.48Å	1.50Å
C5	C6	doub	1.39Å	1.40Å	Aromatic
C6	C7	sing	1.38Å	1.38Å	Aromatic
C7	C8	doub	1.38Å	1.38Å	Aromatic
C8	C9	sing	1.38Å	1.38Å	Aromatic
C9	C10	doub	1.39Å	1.40Å	Aromatic
C10	C11	sing	1.48Å	1.51Å
C11	O1	doub	1.22Å	1.22Å
C11	N1	sing	1.35Å	1.37Å
N1	C12	sing	1.41Å	1.41Å
C12	C13	sing	1.40Å	1.40Å	Aromatic
C13	N2	doub	1.31Å	1.32Å	Aromatic
N2	N3	sing	1.40Å	1.37Å	Aromatic
N3	C14	sing	1.46Å	1.46Å
N3	C15	sing	1.36Å	1.36Å	Aromatic
C4	C16	doub	1.39Å	1.39Å	Aromatic
C16	N4	sing	1.32Å	1.34Å	Aromatic
N4	C17	doub	1.32Å	1.30Å	Aromatic
C17	F1	sing	1.35Å	1.35Å
C2	C17	sing	1.39Å	1.39Å	Aromatic
C5	C10	sing	1.41Å	1.41Å	Aromatic
C12	C15	doub	1.36Å	1.40Å	Aromatic
N1	H9	sing	0.97Å	1.00Å
C6	H5	sing	1.08Å	1.08Å
C7	H6	sing	1.08Å	1.08Å
C8	H7	sing	1.08Å	1.08Å
C13	H10	sing	1.08Å	1.08Å
C15	H14	sing	1.08Å	1.08Å
C1	H3	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
C3	H4	sing	1.08Å	1.08Å
C9	H8	sing	1.08Å	1.08Å
C14	H11	sing	1.09Å	1.10Å
C14	H13	sing	1.09Å	1.10Å
C14	H12	sing	1.09Å	1.10Å
C16	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	121.3°	120.3°
C1	C2	C17	121.8°	120.4°
C2	C1	H3	109.5°	109.5°
C2	C1	H2	109.5°	109.5°
C2	C1	H1	109.5°	109.5°
C2	C3	C4	120.2°	118.3°
C3	C2	C17	116.9°	119.3°
C2	C3	H4	119.9°	120.8°
C3	C4	C5	122.0°	120.5°
C3	C4	C16	116.1°	119.0°
C4	C3	H4	119.9°	120.8°
C4	C5	C6	118.9°	120.2°
C5	C4	C16	121.9°	120.5°
C4	C5	C10	123.0°	120.2°
C5	C6	C7	121.7°	120.0°
C6	C5	C10	118.0°	119.6°
C5	C6	H5	119.2°	120.0°
C6	C7	C8	120.0°	120.5°
C7	C6	H5	119.1°	120.0°
C6	C7	H6	120.0°	119.8°
C7	C8	C9	119.9°	120.4°
C8	C7	H6	120.0°	119.8°
C7	C8	H7	120.1°	119.8°
C8	C9	C10	121.0°	120.0°
C9	C8	H7	120.0°	119.8°
C8	C9	H8	119.5°	120.0°
C9	C10	C11	116.9°	120.2°
C9	C10	C5	119.4°	119.6°
C10	C9	H8	119.5°	120.0°
C10	C11	O1	120.8°	120.0°
C10	C11	N1	117.1°	120.0°
C11	C10	C5	123.7°	120.2°
O1	C11	N1	122.1°	120.0°
C11	N1	C12	124.7°	120.0°
C11	N1	H9	117.7°	120.0°
N1	C12	C13	126.5°	126.0°
N1	C12	C15	128.7°	126.1°
C12	N1	H9	117.6°	120.0°
C12	C13	N2	112.0°	108.3°
C13	C12	C15	104.8°	107.9°
C12	C13	H10	124.0°	125.8°
C13	N2	N3	105.0°	108.4°
N2	C13	H10	124.0°	125.9°
N2	N3	C14	119.5°	126.1°
N2	N3	C15	111.8°	107.9°
C14	N3	C15	128.8°	126.0°
N3	C14	H11	109.5°	109.5°
N3	C14	H13	109.4°	109.5°
N3	C14	H12	109.5°	109.5°
N3	C15	C12	106.4°	107.5°
N3	C15	H14	126.8°	126.2°
C4	C16	N4	124.6°	120.5°
C4	C16	H15	117.7°	119.8°
C16	N4	C17	116.9°	121.9°
N4	C16	H15	117.7°	119.7°
N4	C17	F1	115.7°	119.5°
N4	C17	C2	125.2°	121.0°
F1	C17	C2	119.1°	119.5°
C12	C15	H14	126.8°	126.2°
H3	C1	H2	109.5°	109.4°
H3	C1	H1	109.4°	109.5°
H2	C1	H1	109.4°	109.5°
H11	C14	H13	109.5°	109.4°
H11	C14	H12	109.4°	109.5°
H13	C14	H12	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	C17	179.9°	180.0°
C1	C2	C3	C4	179.0°	180.0°
C1	C2	C17	N4	179.7°	179.7°
C1	C2	C17	F1	0.1°	0.0°
C2	C1	H3	H2	120.0°	120.0°
C2	C1	H3	H1	120.0°	120.0°
C2	C1	H2	H1	120.0°	120.1°
C1	C2	C3	H4	1.0°	0.0°
C2	C3	C4	H4	180.0°	180.0°
C2	C3	C4	C5	179.1°	180.0°
C2	C3	C4	C16	1.7°	0.3°
C3	C2	C17	N4	0.4°	0.3°
C3	C2	C17	F1	180.0°	180.0°
C3	C2	C1	H3	90.0°	90.1°
C3	C2	C1	H2	149.9°	150.0°
C3	C2	C1	H1	29.9°	30.0°
C3	C4	C5	C16	177.3°	179.7°
C3	C4	C5	C6	57.3°	57.9°
C3	C4	C16	N4	1.7°	0.3°
C4	C3	C2	C17	1.1°	0.0°
C3	C4	C5	C10	126.0°	121.8°
C3	C4	C16	H15	178.4°	179.7°
C4	C5	C6	C10	176.9°	179.8°
C4	C5	C6	C7	178.4°	180.0°
C4	C5	C10	C9	178.2°	179.8°
C4	C5	C10	C11	3.3°	0.0°
C5	C4	C16	N4	179.1°	180.0°
C4	C5	C6	H5	1.7°	0.0°
C5	C4	C3	H4	0.9°	0.0°
C5	C4	C16	H15	0.9°	0.0°
C5	C6	C7	H5	180.0°	179.9°
C5	C6	C7	C8	0.7°	0.0°
C6	C5	C10	C9	1.5°	0.4°
C6	C5	C10	C11	180.0°	179.8°
C6	C5	C4	C16	120.0°	121.8°
C5	C6	C7	H6	179.3°	180.0°
C6	C7	C8	H6	180.0°	180.0°
C6	C7	C8	C9	0.1°	0.1°
C7	C6	C5	C10	1.5°	0.2°
C6	C7	C8	H7	179.9°	179.9°
C7	C8	C9	H7	180.0°	179.8°
C7	C8	C9	C10	0.1°	0.3°
C8	C7	C6	H5	179.3°	179.9°
C7	C8	C9	H8	179.8°	179.9°
C8	C9	C10	H8	180.0°	179.8°
C8	C9	C10	C11	179.3°	179.7°
C8	C9	C10	C5	0.7°	0.5°
C9	C8	C7	H6	179.9°	180.0°
C9	C10	C11	C5	178.5°	179.8°
C9	C10	C11	O1	130.6°	173.6°
C9	C10	C11	N1	48.8°	6.4°
C10	C9	C8	H7	179.9°	179.8°
C10	C11	O1	N1	179.4°	180.0°
C10	C11	N1	C12	177.8°	180.0°
C10	C11	N1	H9	2.2°	0.3°
C11	C10	C9	H8	0.7°	0.0°
O1	C11	N1	C12	1.7°	0.0°
O1	C11	C10	C5	47.9°	6.6°
O1	C11	N1	H9	178.3°	179.7°
C11	N1	C12	H9	180.0°	179.7°
C11	N1	C12	C13	172.8°	0.3°
N1	C11	C10	C5	132.7°	173.4°
C11	N1	C12	C15	7.3°	179.7°
N1	C12	C13	C15	179.9°	180.0°
N1	C12	C13	N2	179.9°	179.7°
N1	C12	C15	N3	179.9°	180.0°
N1	C12	C13	H10	0.1°	0.2°
N1	C12	C15	H14	0.1°	0.1°
C12	C13	N2	H10	180.0°	179.6°
C12	C13	N2	N3	0.2°	0.4°
C13	C12	C15	N3	0.2°	0.0°
C13	C12	N1	H9	7.2°	180.0°
C13	C12	C15	H14	179.8°	179.9°
C13	N2	N3	C14	179.7°	179.9°
C13	N2	N3	C15	0.0°	0.4°
N2	C13	C12	C15	0.2°	0.2°
N2	N3	C14	C15	179.7°	179.6°
N2	N3	C15	C12	0.1°	0.3°
N3	N2	C13	H10	179.8°	180.0°
N2	N3	C15	H14	179.8°	179.8°
N2	N3	C14	H11	0.0°	90.3°
N2	N3	C14	H13	120.0°	29.7°
N2	N3	C14	H12	120.0°	149.7°
C14	N3	C15	C12	179.8°	180.0°
C14	N3	C15	H14	0.2°	0.1°
N3	C14	H11	H13	120.0°	120.0°
N3	C14	H11	H12	120.0°	120.1°
N3	C14	H13	H12	120.0°	120.0°
N3	C15	C12	H14	180.0°	179.9°
C15	N3	C14	H11	179.7°	90.1°
C15	N3	C14	H13	60.3°	149.9°
C15	N3	C14	H12	59.7°	30.0°
C4	C16	N4	H15	180.0°	180.0°
C4	C16	N4	C17	1.0°	0.0°
C16	C4	C5	C10	56.7°	58.4°
C16	C4	C3	H4	178.3°	179.7°
C16	N4	C17	F1	179.9°	180.0°
C16	N4	C17	C2	0.4°	0.3°
N4	C17	F1	C2	179.6°	179.7°
C17	N4	C16	H15	179.0°	180.0°
C17	C2	C1	H3	90.1°	90.0°
C17	C2	C1	H2	30.0°	30.0°
C17	C2	C1	H1	149.9°	150.0°
C17	C2	C3	H4	178.9°	180.0°
C10	C5	C6	H5	178.5°	179.7°
C5	C10	C9	H8	179.3°	179.7°
C15	C12	N1	H9	172.7°	0.0°
C15	C12	C13	H10	179.7°	179.8°
H5	C6	C7	H6	0.7°	0.0°
H6	C7	C8	H7	0.1°	0.1°
H7	C8	C9	H8	0.1°	0.1°
H3	C1	H2	H1	120.0°	120.0°
H11	C14	H13	H12	120.0°	120.0°

Release date:	2025-02-26
Definition date:	2024-11-11
Last modified:	2025-02-21
Release status:	REL
Processing site:	RCSB
Derived from:	7HOU