A1BBT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C4	C3	doub	1.30Å	1.33Å
C4	C5	sing	1.50Å	1.47Å
O1	C1	sing	1.43Å	1.40Å
C3	C2	sing	1.50Å	1.50Å
C5	C6	sing	1.53Å	1.52Å
C1	C2	sing	1.53Å	1.54Å
C6	N1	sing	1.47Å	1.46Å
C2	N1	sing	1.47Å	1.48Å
N1	C7	sing	1.38Å	1.43Å
C7	N2	doub	1.33Å	1.36Å	Aromatic
C7	C10	sing	1.40Å	1.42Å	Aromatic
C11	C10	sing	1.46Å	1.45Å	Aromatic
C11	C12	doub	1.34Å	1.38Å	Aromatic
N2	C8	sing	1.32Å	1.37Å	Aromatic
C10	C9	doub	1.41Å	1.41Å	Aromatic
C12	N4	sing	1.37Å	1.40Å	Aromatic
C8	N3	doub	1.31Å	1.34Å	Aromatic
C9	N4	sing	1.37Å	1.38Å	Aromatic
C9	N3	sing	1.33Å	1.37Å	Aromatic
C3	H5	sing	1.08Å	1.08Å
C6	H9	sing	1.09Å	1.10Å
C6	H10	sing	1.09Å	1.10Å
C12	H13	sing	1.08Å	1.08Å
C1	H4	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C11	H12	sing	1.08Å	1.08Å
C2	H1	sing	1.09Å	1.10Å
C4	H6	sing	1.08Å	1.08Å
C5	H7	sing	1.09Å	1.10Å
C5	H8	sing	1.09Å	1.10Å
C8	H11	sing	1.08Å	1.08Å
N4	H14	sing	0.97Å	1.00Å
O1	H2	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	C4	C5	123.1°	122.9°
C4	C3	C2	124.1°	123.3°
C4	C3	H5	118.0°	118.4°
C3	C4	H6	118.4°	118.5°
C4	C5	C6	112.7°	109.7°
C5	C4	H6	118.5°	118.6°
C4	C5	H7	108.7°	109.4°
C4	C5	H8	108.6°	109.4°
O1	C1	C2	105.6°	109.5°
O1	C1	H4	110.4°	109.4°
O1	C1	H3	110.4°	109.5°
C1	O1	H2	109.5°	114.0°
C3	C2	C1	108.8°	109.4°
C3	C2	N1	113.0°	110.2°
C2	C3	H5	118.0°	118.3°
C3	C2	H1	109.6°	109.4°
C5	C6	N1	116.0°	108.6°
C5	C6	H9	107.8°	109.8°
C5	C6	H10	107.8°	109.6°
C6	C5	H7	108.7°	109.4°
C6	C5	H8	108.7°	109.5°
C1	C2	N1	106.4°	109.3°
C2	C1	H4	110.4°	109.4°
C2	C1	H3	110.5°	109.4°
C1	C2	H1	109.0°	109.4°
C6	N1	C2	115.0°	110.5°
C6	N1	C7	123.4°	111.0°
N1	C6	H9	107.8°	109.6°
N1	C6	H10	107.8°	109.6°
C2	N1	C7	119.4°	111.1°
N1	C2	H1	109.9°	109.2°
N1	C7	N2	115.3°	120.8°
N1	C7	C10	125.1°	120.9°
N2	C7	C10	119.6°	118.4°
C7	N2	C8	118.9°	121.0°
C7	C10	C11	140.0°	135.1°
C7	C10	C9	115.5°	118.6°
C10	C11	C12	109.0°	106.8°
C11	C10	C9	104.5°	106.3°
C10	C11	H12	125.5°	126.6°
C11	C12	N4	108.0°	109.8°
C11	C12	H13	126.0°	125.1°
C12	C11	H12	125.5°	126.7°
N2	C8	N3	127.0°	122.7°
N2	C8	H11	116.5°	118.6°
C10	C9	N4	109.8°	107.1°
C10	C9	N3	125.9°	118.6°
C12	N4	C9	108.7°	110.0°
N4	C12	H13	126.0°	125.1°
C12	N4	H14	125.7°	125.0°
C8	N3	C9	113.1°	120.7°
N3	C8	H11	116.5°	118.7°
N4	C9	N3	124.4°	134.3°
C9	N4	H14	125.7°	125.0°
H9	C6	H10	109.5°	109.7°
H4	C1	H3	109.5°	109.5°
H7	C5	H8	109.5°	109.3°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	C4	C5	H6	180.0°	179.9°
C4	C3	C2	H5	180.0°	179.7°
C3	C4	C5	C6	7.2°	16.5°
C4	C3	C2	C1	110.6°	137.0°
C4	C3	C2	N1	7.3°	16.8°
C4	C3	C2	H1	130.3°	103.3°
C3	C4	C5	H7	127.7°	136.6°
C3	C4	C5	H8	113.2°	103.6°
C5	C4	C3	C2	6.0°	0.4°
C4	C5	C6	H7	120.5°	120.0°
C4	C5	C6	H8	120.5°	120.1°
C4	C5	C6	N1	34.3°	48.9°
C5	C4	C3	H5	174.0°	179.3°
C4	C5	C6	H9	86.6°	168.7°
C4	C5	C6	H10	155.3°	70.8°
C4	C5	H7	H8	118.5°	119.8°
O1	C1	C2	C3	61.1°	55.0°
O1	C1	C2	H4	119.4°	119.9°
O1	C1	C2	H3	119.4°	120.0°
O1	C1	C2	N1	176.8°	65.8°
O1	C1	H4	H3	121.8°	120.1°
O1	C1	C2	H1	58.4°	174.7°
C3	C2	C1	N1	122.1°	120.8°
C3	C2	C1	H1	119.5°	119.7°
C3	C2	N1	C6	34.0°	50.6°
C3	C2	N1	H1	122.8°	120.1°
C3	C2	N1	C7	129.7°	174.2°
C3	C2	C1	H4	179.5°	174.9°
C3	C2	C1	H3	58.2°	65.0°
C2	C3	C4	H6	174.0°	179.7°
C5	C6	N1	H9	121.0°	119.9°
C5	C6	N1	H10	120.9°	119.7°
C5	C6	N1	C2	48.9°	68.6°
C5	C6	N1	C7	114.2°	167.8°
C5	C6	H9	H10	117.0°	120.5°
C6	C5	C4	H6	172.8°	163.5°
C6	C5	H7	H8	118.5°	119.9°
C1	C2	N1	C6	85.3°	170.9°
C1	C2	N1	H1	117.9°	119.6°
C1	C2	N1	C7	110.9°	65.5°
C1	C2	C3	H5	69.4°	42.7°
C2	C1	H4	H3	121.8°	120.0°
C2	C1	O1	H2	180.0°	180.0°
C6	N1	C2	C7	163.7°	123.6°
C6	N1	C7	N2	176.3°	124.0°
C6	N1	C7	C10	4.6°	56.1°
N1	C6	H9	H10	117.0°	120.4°
C6	N1	C2	H1	156.8°	69.5°
N1	C6	C5	H7	154.8°	168.9°
N1	C6	C5	H8	86.1°	71.2°
C2	N1	C7	N2	14.0°	0.6°
C2	N1	C7	C10	166.9°	179.4°
N1	C2	C3	H5	172.7°	162.9°
C2	N1	C6	H9	72.1°	171.5°
C2	N1	C6	H10	169.8°	51.1°
N1	C2	C1	H4	57.4°	54.1°
N1	C2	C1	H3	63.8°	174.2°
N1	C7	N2	C10	179.2°	180.0°
N1	C7	C10	C11	0.2°	0.0°
N1	C7	N2	C8	179.6°	180.0°
N1	C7	C10	C9	179.8°	180.0°
C7	N1	C6	H9	124.9°	47.9°
C7	N1	C6	H10	6.8°	72.6°
C7	N1	C2	H1	6.9°	54.1°
N2	C7	C10	C11	178.9°	180.0°
N2	C7	C10	C9	0.7°	0.0°
C7	N2	C8	N3	1.2°	0.1°
C7	N2	C8	H11	178.8°	180.0°
C7	C10	C11	C9	179.6°	180.0°
C7	C10	C11	C12	179.9°	180.0°
C10	C7	N2	C8	1.2°	0.1°
C7	C10	C9	N4	179.7°	180.0°
C7	C10	C9	N3	0.1°	0.0°
C7	C10	C11	H12	0.1°	0.1°
C10	C11	C12	H12	180.0°	180.0°
C10	C11	C12	N4	0.4°	0.0°
C11	C10	C9	N4	0.0°	0.0°
C11	C10	C9	N3	179.6°	180.0°
C10	C11	C12	H13	179.6°	180.0°
C12	C11	C10	C9	0.2°	0.0°
C11	C12	N4	H13	180.0°	180.0°
C11	C12	N4	C9	0.4°	0.0°
C11	C12	N4	H14	179.6°	180.0°
N2	C8	N3	H11	180.0°	179.9°
N2	C8	N3	C9	0.5°	0.0°
C10	C9	N4	C12	0.3°	0.0°
C10	C9	N3	C8	0.0°	0.0°
C10	C9	N4	N3	179.6°	180.0°
C9	C10	C11	H12	179.7°	180.0°
C10	C9	N4	H14	179.7°	180.0°
C12	N4	C9	H14	180.0°	180.0°
C12	N4	C9	N3	179.9°	180.0°
N4	C12	C11	H12	179.6°	180.0°
C8	N3	C9	N4	179.5°	180.0°
C9	N4	C12	H13	179.6°	180.0°
C9	N3	C8	H11	179.5°	180.0°
N3	C9	N4	H14	0.1°	0.0°
H5	C3	C2	H1	49.8°	77.1°
H5	C3	C4	H6	6.0°	0.7°
H9	C6	C5	H7	33.9°	71.3°
H9	C6	C5	H8	152.9°	48.6°
H10	C6	C5	H7	84.2°	49.2°
H10	C6	C5	H8	34.8°	169.1°
H13	C12	C11	H12	0.4°	0.0°
H13	C12	N4	H14	0.4°	0.0°
H4	C1	C2	H1	61.0°	65.3°
H4	C1	O1	H2	60.6°	60.1°
H3	C1	C2	H1	177.8°	54.7°
H3	C1	O1	H2	60.6°	60.0°
H6	C4	C5	H7	52.3°	43.5°
H6	C4	C5	H8	66.8°	76.3°

Release date:	2025-06-11
Definition date:	2024-10-01
Last modified:	2025-06-06
Release status:	REL
Processing site:	RCSB
Derived from:	7HFS