A1BG5

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.49Å
C2	C3	doub	1.35Å	1.36Å	Aromatic
C3	N1	sing	1.36Å	1.38Å	Aromatic
N1	C4	sing	1.37Å	1.38Å	Aromatic
C4	C5	doub	1.35Å	1.34Å	Aromatic
C5	C6	sing	1.42Å	1.40Å	Aromatic
C6	C7	sing	1.48Å	1.50Å
C7	O1	doub	1.22Å	1.22Å
C7	N2	sing	1.35Å	1.35Å
N2	C8	sing	1.39Å	1.43Å
C8	C9	doub	1.39Å	1.39Å	Aromatic
C9	C10	sing	1.38Å	1.37Å	Aromatic
C10	N3	doub	1.32Å	1.34Å	Aromatic
N3	C11	sing	1.32Å	1.34Å	Aromatic
C11	C12	doub	1.38Å	1.39Å	Aromatic
C12	C13	sing	1.51Å	1.50Å
C6	C14	doub	1.38Å	1.38Å	Aromatic
C14	C15	sing	1.41Å	1.40Å	Aromatic
C15	N4	doub	1.33Å	1.34Å	Aromatic
C2	N4	sing	1.33Å	1.39Å	Aromatic
N1	C15	sing	1.37Å	1.39Å	Aromatic
C8	C12	sing	1.39Å	1.40Å	Aromatic
C4	H5	sing	1.08Å	1.08Å
C5	H6	sing	1.08Å	1.08Å
C10	H9	sing	1.08Å	1.08Å
C13	H13	sing	1.09Å	1.10Å
C13	H12	sing	1.09Å	1.10Å
C13	H11	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.08Å	1.08Å
N2	H7	sing	0.97Å	1.00Å
C9	H8	sing	1.08Å	1.08Å
C11	H10	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	131.3°	125.7°
C1	C2	N4	119.1°	125.7°
C2	C1	H2	109.5°	109.4°
C2	C1	H1	109.4°	109.4°
C2	C1	H3	109.5°	109.5°
C2	C3	N1	107.1°	107.2°
C3	C2	N4	109.6°	108.6°
C2	C3	H4	126.4°	126.4°
C3	N1	C4	131.5°	132.3°
C3	N1	C15	106.5°	107.0°
N1	C3	H4	126.5°	126.4°
N1	C4	C5	119.5°	121.0°
C4	N1	C15	122.0°	120.8°
N1	C4	H5	120.3°	119.5°
C4	C5	C6	120.7°	120.1°
C5	C4	H5	120.3°	119.5°
C4	C5	H6	119.7°	119.9°
C5	C6	C7	120.7°	120.4°
C5	C6	C14	120.6°	119.3°
C6	C5	H6	119.6°	120.0°
C6	C7	O1	120.5°	120.0°
C6	C7	N2	116.5°	120.0°
C7	C6	C14	118.7°	120.4°
O1	C7	N2	123.0°	120.0°
C7	N2	C8	127.3°	120.0°
C7	N2	H7	116.3°	119.9°
N2	C8	C9	121.5°	120.9°
N2	C8	C12	119.8°	120.9°
C8	N2	H7	116.4°	120.0°
C8	C9	C10	118.5°	119.0°
C9	C8	C12	118.7°	118.3°
C8	C9	H8	120.7°	120.5°
C9	C10	N3	124.0°	120.9°
C9	C10	H9	118.0°	119.6°
C10	C9	H8	120.8°	120.5°
C10	N3	C11	117.6°	121.9°
N3	C10	H9	118.0°	119.5°
N3	C11	C12	122.7°	120.9°
N3	C11	H10	118.6°	119.6°
C11	C12	C13	119.9°	120.5°
C11	C12	C8	118.5°	119.1°
C12	C11	H10	118.6°	119.6°
C13	C12	C8	121.6°	120.4°
C12	C13	H13	109.5°	109.5°
C12	C13	H12	109.5°	109.5°
C12	C13	H11	109.5°	109.5°
C6	C14	C15	118.6°	119.1°
C6	C14	H14	120.7°	120.5°
C14	C15	N4	131.1°	132.1°
C14	C15	N1	118.6°	119.8°
C15	C14	H14	120.7°	120.5°
C15	N4	C2	106.4°	109.1°
N4	C15	N1	110.3°	108.1°
H13	C13	H12	109.5°	109.4°
H13	C13	H11	109.5°	109.4°
H12	C13	H11	109.5°	109.5°
H2	C1	H1	109.5°	109.5°
H2	C1	H3	109.4°	109.5°
H1	C1	H3	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	N4	179.9°	179.7°
C1	C2	C3	N1	180.0°	179.9°
C1	C2	N4	C15	179.7°	179.8°
C2	C1	H2	H1	120.0°	120.0°
C2	C1	H2	H3	120.0°	120.0°
C2	C1	H1	H3	120.0°	120.0°
C1	C2	C3	H4	0.0°	0.3°
C2	C3	N1	H4	180.0°	179.8°
C2	C3	N1	C4	179.9°	180.0°
C3	C2	N4	C15	0.2°	0.0°
C2	C3	N1	C15	0.3°	0.3°
C3	C2	C1	H2	179.9°	90.0°
C3	C2	C1	H1	59.9°	150.0°
C3	C2	C1	H3	60.1°	30.0°
C3	N1	C4	C15	179.4°	179.7°
C3	N1	C4	C5	179.8°	179.7°
C3	N1	C15	C14	179.7°	179.8°
C3	N1	C15	N4	0.5°	0.3°
N1	C3	C2	N4	0.1°	0.2°
C3	N1	C4	H5	0.2°	0.3°
N1	C4	C5	H5	180.0°	180.0°
N1	C4	C5	C6	0.1°	0.0°
C4	N1	C15	C14	0.7°	0.0°
C4	N1	C15	N4	180.0°	180.0°
N1	C4	C5	H6	179.9°	180.0°
C4	N1	C3	H4	0.2°	0.2°
C4	C5	C6	H6	180.0°	180.0°
C4	C5	C6	C7	179.9°	180.0°
C4	C5	C6	C14	0.2°	0.1°
C5	C4	N1	C15	0.4°	0.0°
C5	C6	C7	C14	179.7°	180.0°
C5	C6	C7	O1	45.4°	179.9°
C5	C6	C7	N2	135.7°	0.0°
C5	C6	C14	C15	0.5°	0.1°
C6	C5	C4	H5	179.9°	180.0°
C5	C6	C14	H14	179.5°	179.9°
C6	C7	O1	N2	178.8°	179.9°
C6	C7	N2	C8	172.8°	174.4°
C7	C6	C14	C15	179.8°	180.0°
C7	C6	C5	H6	0.1°	0.0°
C6	C7	N2	H7	7.2°	5.5°
C7	C6	C14	H14	0.2°	0.0°
O1	C7	N2	C8	8.3°	5.7°
O1	C7	C6	C14	134.3°	0.0°
O1	C7	N2	H7	171.7°	174.4°
C7	N2	C8	H7	180.0°	179.9°
C7	N2	C8	C9	100.5°	24.5°
N2	C7	C6	C14	44.6°	180.0°
C7	N2	C8	C12	79.8°	155.4°
N2	C8	C9	C12	179.6°	179.9°
N2	C8	C9	C10	179.9°	180.0°
N2	C8	C12	C11	180.0°	180.0°
N2	C8	C12	C13	0.1°	0.1°
N2	C8	C9	H8	0.1°	0.0°
C8	C9	C10	H8	180.0°	180.0°
C8	C9	C10	N3	0.6°	0.0°
C9	C8	C12	C11	0.4°	0.0°
C9	C8	C12	C13	179.7°	180.0°
C8	C9	C10	H9	179.4°	180.0°
C9	C8	N2	H7	79.5°	155.4°
C9	C10	N3	H9	180.0°	179.9°
C9	C10	N3	C11	0.6°	0.1°
C10	C9	C8	C12	0.5°	0.0°
C10	N3	C11	C12	0.5°	0.1°
N3	C10	C9	H8	179.4°	180.0°
C10	N3	C11	H10	179.5°	179.9°
N3	C11	C12	H10	180.0°	180.0°
N3	C11	C12	C13	179.7°	180.0°
N3	C11	C12	C8	0.4°	0.0°
C11	N3	C10	H9	179.4°	180.0°
C11	C12	C13	C8	179.9°	179.9°
C11	C12	C13	H13	90.0°	89.9°
C11	C12	C13	H12	149.9°	30.0°
C11	C12	C13	H11	29.9°	150.1°
C12	C13	H13	H12	120.0°	120.0°
C12	C13	H13	H11	120.0°	120.0°
C12	C13	H12	H11	120.0°	120.0°
C13	C12	C11	H10	0.3°	0.0°
C6	C14	C15	H14	180.0°	180.0°
C6	C14	C15	N4	179.8°	180.0°
C6	C14	C15	N1	0.7°	0.1°
C14	C6	C5	H6	179.9°	180.0°
C14	C15	N4	N1	179.1°	179.9°
C14	C15	N4	C2	179.5°	179.9°
N4	C15	C14	H14	0.2°	0.0°
C2	N4	C15	N1	0.4°	0.1°
N4	C2	C1	H2	0.0°	90.3°
N4	C2	C1	H1	120.0°	29.7°
N4	C2	C1	H3	120.0°	149.7°
N4	C2	C3	H4	179.9°	180.0°
C15	N1	C4	H5	179.6°	180.0°
C15	N1	C3	H4	179.7°	179.9°
N1	C15	C14	H14	179.2°	180.0°
C8	C12	C13	H13	90.0°	90.0°
C8	C12	C13	H12	30.0°	150.0°
C8	C12	C13	H11	150.0°	30.0°
C12	C8	N2	H7	100.2°	24.7°
C12	C8	C9	H8	179.5°	180.0°
C8	C12	C11	H10	179.6°	180.0°
H5	C4	C5	H6	0.1°	0.0°
H9	C10	C9	H8	0.6°	0.0°
H13	C13	H12	H11	120.0°	119.9°
H2	C1	H1	H3	120.0°	120.1°

Release date:	2025-02-26
Definition date:	2024-11-11
Last modified:	2025-02-21
Release status:	REL
Processing site:	RCSB
Derived from:	7HP6