A1BPJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.51Å	1.50Å
C1	C2	doub	1.39Å	1.39Å	Aromatic
C2	C3	sing	1.38Å	1.38Å	Aromatic
C3	C4	doub	1.39Å	1.39Å	Aromatic
C4	C5	sing	1.47Å	1.45Å	Aromatic
C5	C6	sing	1.47Å	1.50Å
C6	O	doub	1.22Å	1.22Å
N	C6	sing	1.35Å	1.34Å
C7	N	sing	1.47Å	1.44Å
C8	C7	sing	1.53Å	1.51Å
C9	C8	sing	1.51Å	1.47Å
C9	C10	doub	1.34Å	1.33Å	Aromatic
C10	O1	sing	1.35Å	1.36Å	Aromatic
O1	C11	sing	1.34Å	1.34Å	Aromatic
C11	N1	doub	1.30Å	1.28Å	Aromatic
N1	C9	sing	1.34Å	1.38Å	Aromatic
C12	C5	doub	1.36Å	1.37Å	Aromatic
N2	C12	sing	1.35Å	1.37Å	Aromatic
C13	N2	sing	1.38Å	1.37Å	Aromatic
C4	C13	sing	1.40Å	1.41Å	Aromatic
C14	C13	doub	1.39Å	1.38Å	Aromatic
C1	C14	sing	1.38Å	1.39Å	Aromatic
C7	H8	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C8	H9	sing	1.09Å	1.10Å
C8	H10	sing	1.09Å	1.10Å
C10	H11	sing	1.08Å	1.08Å
C12	H13	sing	1.08Å	1.08Å
N2	H	sing	0.97Å	1.00Å
C3	H5	sing	1.08Å	1.08Å
C2	H4	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C	H3	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å
N	H6	sing	0.97Å	1.00Å
C11	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	C1	C2	120.5°	119.7°
C	C1	C14	120.4°	119.7°
C1	C	H3	109.5°	109.4°
C1	C	H2	109.5°	109.5°
C1	C	H1	109.5°	109.4°
C1	C2	C3	121.7°	120.3°
C2	C1	C14	118.9°	120.7°
C1	C2	H4	119.1°	119.9°
C2	C3	C4	119.7°	119.7°
C2	C3	H5	120.1°	120.2°
C3	C2	H4	119.2°	119.9°
C3	C4	C5	134.7°	134.0°
C3	C4	C13	118.5°	120.1°
C4	C3	H5	120.1°	120.1°
C4	C5	C6	121.3°	126.8°
C4	C5	C12	106.1°	106.5°
C5	C4	C13	106.7°	105.9°
C5	C6	O	119.6°	120.0°
C5	C6	N	118.2°	120.0°
C6	C5	C12	132.4°	126.8°
O	C6	N	122.1°	120.1°
C6	N	C7	123.2°	120.0°
C6	N	H6	118.4°	120.0°
N	C7	C8	111.8°	109.4°
N	C7	H8	108.9°	109.4°
N	C7	H7	108.9°	109.5°
C7	N	H6	118.4°	120.0°
C7	C8	C9	87.6°	109.5°
C8	C7	H8	108.9°	109.5°
C8	C7	H7	108.9°	109.5°
C7	C8	H9	114.6°	109.5°
C7	C8	H10	114.7°	109.5°
C8	C9	C10	128.9°	126.2°
C8	C9	N1	121.5°	126.1°
C9	C8	H9	114.6°	109.4°
C9	C8	H10	114.6°	109.5°
C9	C10	O1	108.7°	107.1°
C10	C9	N1	108.7°	107.7°
C9	C10	H11	125.6°	126.5°
C10	O1	C11	103.3°	107.8°
O1	C10	H11	125.6°	126.4°
O1	C11	N1	115.2°	108.7°
O1	C11	H12	122.4°	125.6°
C11	N1	C9	104.0°	108.7°
N1	C11	H12	122.4°	125.7°
C5	C12	N2	110.1°	109.8°
C5	C12	H13	124.9°	125.1°
C12	N2	C13	109.1°	110.5°
N2	C12	H13	124.9°	125.1°
C12	N2	H	125.5°	124.8°
N2	C13	C4	107.9°	107.4°
N2	C13	C14	130.6°	133.2°
C13	N2	H	125.5°	124.8°
C4	C13	C14	121.4°	119.4°
C13	C14	C1	119.6°	119.9°
C13	C14	H14	120.2°	120.1°
C1	C14	H14	120.2°	120.0°
H8	C7	H7	109.5°	109.5°
H9	C8	H10	109.5°	109.5°
H3	C	H2	109.5°	109.5°
H3	C	H1	109.4°	109.4°
H2	C	H1	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	C1	C2	C14	175.6°	179.7°
C	C1	C2	C3	173.2°	179.9°
C	C1	C14	C13	172.6°	179.9°
C	C1	C2	H4	6.8°	0.0°
C	C1	C14	H14	7.4°	0.1°
C1	C	H3	H2	120.0°	120.0°
C1	C	H3	H1	120.0°	119.9°
C1	C	H2	H1	120.0°	120.0°
C1	C2	C3	H4	180.0°	180.0°
C1	C2	C3	C4	0.4°	0.0°
C2	C1	C14	C13	3.0°	0.4°
C1	C2	C3	H5	179.7°	180.0°
C2	C1	C14	H14	177.0°	179.7°
C2	C1	C	H3	92.2°	90.0°
C2	C1	C	H2	147.8°	150.0°
C2	C1	C	H1	27.8°	29.9°
C2	C3	C4	H5	180.0°	180.0°
C2	C3	C4	C5	178.0°	179.9°
C2	C3	C4	C13	1.2°	0.3°
C3	C2	C1	C14	2.5°	0.3°
C3	C4	C5	C13	179.3°	179.7°
C3	C4	C5	C6	5.3°	0.4°
C3	C4	C5	C12	179.8°	179.7°
C3	C4	C13	N2	179.7°	179.7°
C3	C4	C13	C14	0.6°	0.3°
C4	C3	C2	H4	179.7°	180.0°
C4	C5	C6	C12	173.4°	179.9°
C4	C5	C6	O	25.3°	0.0°
C4	C5	C6	N	156.8°	180.0°
C4	C5	C12	N2	1.2°	0.0°
C5	C4	C13	N2	0.3°	0.0°
C5	C4	C13	C14	178.8°	180.0°
C4	C5	C12	H13	178.7°	179.9°
C5	C4	C3	H5	2.0°	0.1°
C5	C6	O	N	177.8°	180.0°
C5	C6	N	C7	91.1°	180.0°
C6	C5	C12	N2	172.9°	180.0°
C6	C5	C4	C13	174.0°	180.0°
C6	C5	C12	H13	7.2°	0.0°
C5	C6	N	H6	89.0°	0.0°
O	C6	N	C7	91.1°	0.0°
O	C6	C5	C12	148.0°	179.9°
O	C6	N	H6	88.8°	180.0°
C6	N	C7	H6	180.0°	180.0°
C6	N	C7	C8	148.4°	180.0°
N	C6	C5	C12	29.8°	0.0°
C6	N	C7	H8	91.2°	60.0°
C6	N	C7	H7	28.0°	60.0°
N	C7	C8	H8	120.4°	120.0°
N	C7	C8	H7	120.3°	120.0°
N	C7	C8	C9	162.3°	180.0°
N	C7	H8	H7	118.9°	120.0°
N	C7	C8	H9	46.2°	60.0°
N	C7	C8	H10	81.6°	60.0°
C7	C8	C9	H9	116.1°	120.0°
C7	C8	C9	H10	116.1°	120.0°
C7	C8	C9	C10	95.3°	125.0°
C7	C8	C9	N1	72.9°	55.1°
C8	C7	H8	H7	118.9°	120.0°
C7	C8	H9	H10	130.5°	120.0°
C8	C7	N	H6	31.6°	0.0°
C8	C9	C10	N1	169.3°	179.9°
C8	C9	C10	O1	167.9°	179.9°
C8	C9	N1	C11	168.8°	180.0°
C9	C8	C7	H8	77.3°	60.0°
C9	C8	C7	H7	42.0°	60.1°
C9	C8	H9	H10	130.4°	120.1°
C8	C9	C10	H11	12.1°	0.0°
C9	C10	O1	H11	180.0°	180.0°
C9	C10	O1	C11	0.9°	0.0°
C10	C9	N1	C11	1.5°	0.0°
C10	C9	C8	H9	148.7°	5.0°
C10	C9	C8	H10	20.8°	115.0°
C10	O1	C11	N1	0.1°	0.0°
O1	C10	C9	N1	1.5°	0.0°
C10	O1	C11	H12	179.9°	180.0°
O1	C11	N1	H12	180.0°	180.0°
O1	C11	N1	C9	0.9°	0.0°
C11	O1	C10	H11	179.2°	180.0°
N1	C9	C8	H9	43.2°	175.0°
N1	C9	C8	H10	171.0°	64.9°
N1	C9	C10	H11	178.6°	180.0°
C9	N1	C11	H12	179.1°	180.0°
C5	C12	N2	H13	180.0°	180.0°
C5	C12	N2	C13	1.1°	0.0°
C12	C5	C4	C13	0.9°	0.0°
C5	C12	N2	H	178.9°	180.0°
C12	N2	C13	H	180.0°	180.0°
C12	N2	C13	C4	0.4°	0.0°
C12	N2	C13	C14	179.4°	180.0°
N2	C13	C4	C14	179.1°	180.0°
N2	C13	C14	C1	177.4°	179.9°
C13	N2	C12	H13	178.9°	179.9°
N2	C13	C14	H14	2.6°	0.0°
C4	C13	C14	C1	1.5°	0.1°
C4	C13	N2	H	179.6°	180.0°
C13	C4	C3	H5	178.8°	179.7°
C4	C13	C14	H14	178.5°	180.0°
C13	C14	C1	H14	180.0°	180.0°
C14	C13	N2	H	0.6°	0.0°
C14	C1	C2	H4	177.5°	179.7°
C14	C1	C	H3	92.2°	89.8°
C14	C1	C	H2	27.8°	30.3°
C14	C1	C	H1	147.8°	150.3°
H8	C7	C8	H9	166.6°	59.9°
H8	C7	C8	H10	38.7°	179.9°
H8	C7	N	H6	88.8°	120.0°
H7	C7	C8	H9	74.1°	180.0°
H7	C7	C8	H10	158.0°	60.0°
H7	C7	N	H6	152.0°	120.0°
H13	C12	N2	H	1.1°	0.0°
H5	C3	C2	H4	0.3°	0.0°
H3	C	H2	H1	119.9°	120.0°

Release date:	2025-02-26
Definition date:	2025-01-13
Last modified:	2025-02-21
Release status:	REL
Processing site:	RCSB
Derived from:	7HVN