A1BPT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	C	sing	1.35Å	1.32Å
O	C	doub	1.21Å	1.23Å
C	C1	sing	1.51Å	1.52Å
C1	C2	sing	1.53Å	1.54Å
C2	C3	sing	1.53Å	1.53Å
C3	C4	sing	1.53Å	1.52Å
C4	N1	sing	1.47Å	1.47Å
N1	C5	sing	1.35Å	1.35Å
O1	C5	doub	1.21Å	1.22Å
C5	C6	sing	1.51Å	1.52Å
C6	C7	sing	1.51Å	1.50Å
C7	C8	doub	1.39Å	1.39Å	Aromatic
C8	C9	sing	1.38Å	1.37Å	Aromatic
C9	N2	doub	1.32Å	1.34Å	Aromatic
N2	C10	sing	1.32Å	1.38Å	Aromatic
O2	C10	sing	1.36Å	1.30Å
C10	C11	doub	1.39Å	1.37Å	Aromatic
C7	C11	sing	1.38Å	1.39Å	Aromatic
C11	BR	sing	1.89Å	1.89Å
C12	N1	sing	1.47Å	1.46Å
C1	C12	sing	1.54Å	1.53Å
C4	H8	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
C6	H10	sing	1.09Å	1.10Å
C6	H9	sing	1.09Å	1.10Å
C8	H11	sing	1.08Å	1.08Å
O2	H13	sing	0.97Å	0.95Å
C9	H12	sing	1.08Å	1.08Å
C3	H6	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C12	H15	sing	1.09Å	1.10Å
C12	H14	sing	1.09Å	1.10Å
C1	H	sing	1.09Å	1.10Å
N	H2	sing	0.97Å	1.00Å
N	H1	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N	C	O	123.2°	120.0°
N	C	C1	115.8°	120.0°
C	N	H2	120.0°	120.0°
C	N	H1	120.0°	120.0°
O	C	C1	121.0°	120.0°
C	C1	C2	112.0°	109.5°
C	C1	C12	112.5°	109.4°
C	C1	H	108.0°	109.6°
C1	C2	C3	110.8°	109.5°
C2	C1	C12	108.5°	109.2°
C1	C2	H4	109.1°	109.4°
C1	C2	H3	109.1°	109.4°
C2	C1	H	107.8°	109.5°
C2	C3	C4	110.0°	109.3°
C2	C3	H6	109.3°	109.4°
C2	C3	H5	109.3°	109.5°
C3	C2	H4	109.1°	109.5°
C3	C2	H3	109.2°	109.5°
C3	C4	N1	110.6°	108.8°
C3	C4	H8	109.2°	109.6°
C3	C4	H7	109.2°	109.7°
C4	C3	H6	109.3°	109.5°
C4	C3	H5	109.3°	109.5°
C4	N1	C5	124.8°	120.6°
C4	N1	C12	114.7°	118.7°
N1	C4	H8	109.2°	109.6°
N1	C4	H7	109.2°	109.6°
N1	C5	O1	122.7°	120.0°
N1	C5	C6	115.1°	120.0°
C5	N1	C12	120.0°	120.6°
O1	C5	C6	122.2°	120.0°
C5	C6	C7	110.8°	109.5°
C5	C6	H10	109.1°	109.5°
C5	C6	H9	109.2°	109.5°
C6	C7	C8	120.4°	120.8°
C6	C7	C11	121.7°	120.7°
C7	C6	H10	109.2°	109.5°
C7	C6	H9	109.2°	109.5°
C7	C8	C9	119.4°	119.3°
C8	C7	C11	118.0°	118.5°
C7	C8	H11	120.3°	120.3°
C8	C9	N2	123.8°	120.9°
C9	C8	H11	120.3°	120.3°
C8	C9	H12	118.1°	119.6°
C9	N2	C10	116.4°	121.6°
N2	C9	H12	118.1°	119.5°
N2	C10	O2	113.7°	119.7°
N2	C10	C11	122.7°	120.6°
O2	C10	C11	123.5°	119.7°
C10	O2	H13	109.5°	114.0°
C10	C11	C7	119.8°	119.1°
C10	C11	BR	121.7°	120.4°
C7	C11	BR	118.5°	120.5°
N1	C12	C1	108.0°	108.6°
N1	C12	H15	109.8°	109.6°
N1	C12	H14	109.9°	109.6°
C1	C12	H15	109.8°	109.6°
C1	C12	H14	109.9°	109.8°
C12	C1	H	107.9°	109.6°
H8	C4	H7	109.4°	109.6°
H10	C6	H9	109.5°	109.5°
H6	C3	H5	109.5°	109.5°
H4	C2	H3	109.5°	109.5°
H15	C12	H14	109.5°	109.6°
H2	N	H1	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	C	O	C1	177.6°	179.9°
N	C	C1	C2	69.1°	180.0°
N	C	C1	C12	53.4°	60.3°
N	C	C1	H	172.4°	59.8°
C	N	H2	H1	180.0°	179.9°
O	C	C1	C2	113.1°	0.1°
O	C	C1	C12	124.4°	119.8°
O	C	C1	H	5.4°	120.1°
O	C	N	H2	0.0°	180.0°
O	C	N	H1	180.0°	0.1°
C	C1	C2	C12	124.8°	119.8°
C	C1	C2	H	118.6°	120.2°
C	C1	C2	C3	176.0°	178.7°
C	C1	C12	N1	175.9°	174.7°
C	C1	C12	H	119.0°	120.2°
C	C1	C2	H4	55.8°	61.2°
C	C1	C2	H3	63.7°	58.7°
C	C1	C12	H15	56.2°	65.6°
C	C1	C12	H14	64.3°	54.9°
C1	C	N	H2	177.7°	0.1°
C1	C	N	H1	2.3°	180.0°
C1	C2	C3	H4	120.2°	120.0°
C1	C2	C3	H3	120.2°	119.9°
C1	C2	C3	C4	55.3°	61.4°
C2	C1	C12	N1	59.7°	54.9°
C2	C1	C12	H	116.5°	120.0°
C1	C2	C3	H6	64.8°	178.7°
C1	C2	C3	H5	175.3°	58.6°
C1	C2	H4	H3	119.4°	119.9°
C2	C1	C12	H15	179.4°	174.6°
C2	C1	C12	H14	60.1°	64.9°
C2	C3	C4	H6	120.0°	119.9°
C2	C3	C4	H5	120.1°	120.0°
C2	C3	C4	N1	52.4°	54.7°
C3	C2	C1	C12	59.2°	61.5°
C2	C3	C4	H8	172.6°	65.1°
C2	C3	C4	H7	67.8°	174.5°
C2	C3	H6	H5	119.8°	120.1°
C3	C2	H4	H3	119.4°	120.0°
C3	C2	C1	H	57.4°	58.5°
C3	C4	N1	H8	120.2°	119.8°
C3	C4	N1	H7	120.2°	119.9°
C3	C4	N1	C5	114.8°	126.4°
C3	C4	N1	C12	57.4°	53.8°
C3	C4	H8	H7	119.5°	120.4°
C4	C3	H6	H5	119.8°	120.1°
C4	C3	C2	H4	175.5°	58.6°
C4	C3	C2	H3	64.9°	178.7°
C4	N1	C5	C12	171.8°	179.7°
C4	N1	C5	O1	179.0°	180.0°
C4	N1	C5	C6	2.4°	0.0°
C4	N1	C12	C1	60.8°	53.9°
N1	C4	H8	H7	119.5°	120.3°
N1	C4	C3	H6	67.6°	174.6°
N1	C4	C3	H5	172.5°	65.4°
C4	N1	C12	H15	179.5°	173.6°
C4	N1	C12	H14	59.0°	66.1°
N1	C5	O1	C6	178.5°	180.0°
N1	C5	C6	C7	163.0°	180.0°
C5	N1	C12	C1	111.9°	126.4°
C5	N1	C4	H8	5.4°	113.8°
C5	N1	C4	H7	125.0°	6.5°
N1	C5	C6	H10	42.9°	59.9°
N1	C5	C6	H9	76.7°	60.0°
C5	N1	C12	H15	7.9°	6.7°
C5	N1	C12	H14	128.4°	113.6°
O1	C5	C6	C7	15.6°	0.0°
O1	C5	N1	C12	9.2°	0.3°
O1	C5	C6	H10	135.8°	120.0°
O1	C5	C6	H9	104.6°	120.0°
C5	C6	C7	H10	120.2°	120.0°
C5	C6	C7	H9	120.2°	120.0°
C5	C6	C7	C8	76.7°	95.0°
C5	C6	C7	C11	104.0°	84.7°
C6	C5	N1	C12	169.5°	179.7°
C5	C6	H10	H9	119.4°	120.0°
C6	C7	C8	C11	179.4°	179.7°
C6	C7	C8	C9	178.3°	179.9°
C6	C7	C11	C10	177.4°	180.0°
C6	C7	C11	BR	5.9°	0.0°
C7	C6	H10	H9	119.4°	120.0°
C6	C7	C8	H11	1.6°	0.0°
C7	C8	C9	H11	180.0°	180.0°
C7	C8	C9	N2	0.2°	0.0°
C8	C7	C11	C10	2.0°	0.2°
C8	C7	C11	BR	174.8°	179.8°
C8	C7	C6	H10	43.5°	145.0°
C8	C7	C6	H9	163.1°	25.0°
C7	C8	C9	H12	179.8°	180.0°
C8	C9	N2	H12	180.0°	180.0°
C8	C9	N2	C10	0.5°	0.3°
C9	C8	C7	C11	1.0°	0.2°
C9	N2	C10	O2	179.3°	179.7°
C9	N2	C10	C11	0.5°	0.2°
N2	C9	C8	H11	179.8°	180.0°
N2	C10	O2	C11	179.9°	180.0°
N2	C10	C11	C7	1.8°	0.0°
N2	C10	C11	BR	174.8°	180.0°
N2	C10	O2	H13	0.0°	90.0°
C10	N2	C9	H12	179.5°	179.8°
O2	C10	C11	C7	178.1°	180.0°
O2	C10	C11	BR	5.3°	0.0°
C10	C11	C7	BR	176.7°	180.0°
C11	C10	O2	H13	179.9°	90.0°
C11	C7	C6	H10	135.8°	35.3°
C11	C7	C6	H9	16.2°	155.3°
C11	C7	C8	H11	179.0°	179.7°
N1	C12	C1	H15	119.7°	119.7°
N1	C12	C1	H14	119.8°	119.8°
C12	N1	C4	H8	177.6°	65.9°
C12	N1	C4	H7	62.8°	173.8°
N1	C12	H15	H14	120.7°	120.3°
N1	C12	C1	H	56.9°	65.1°
C12	C1	C2	H4	179.4°	58.6°
C12	C1	C2	H3	61.0°	178.5°
C1	C12	H15	H14	120.7°	120.6°
H8	C4	C3	H6	52.6°	54.8°
H8	C4	C3	H5	67.3°	174.8°
H7	C4	C3	H6	172.2°	65.6°
H7	C4	C3	H5	52.3°	54.5°
H11	C8	C9	H12	0.2°	0.0°
H6	C3	C2	H4	55.4°	61.3°
H6	C3	C2	H3	175.0°	58.7°
H5	C3	C2	H4	64.5°	178.6°
H5	C3	C2	H3	55.1°	61.3°
H4	C2	C1	H	62.8°	178.6°
H3	C2	C1	H	177.7°	61.5°
H15	C12	C1	H	62.9°	54.6°
H14	C12	C1	H	176.7°	175.1°

Release date:	2025-02-26
Definition date:	2025-01-13
Last modified:	2025-02-21
Release status:	REL
Processing site:	RCSB
Derived from:	7HY8