A1BSP

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	N	sing	1.47Å	1.46Å
N	N1	sing	1.28Å	1.38Å	Aromatic
N1	C1	doub	1.32Å	1.33Å	Aromatic
C1	C2	sing	1.47Å	1.50Å
C2	O	doub	1.22Å	1.23Å
N2	C2	sing	1.35Å	1.33Å
C3	N2	sing	1.47Å	1.46Å
C4	C3	sing	1.53Å	1.51Å
N3	C4	sing	1.47Å	1.46Å
N3	C5	sing	1.34Å	1.33Å	Aromatic
C5	N4	doub	1.31Å	1.32Å	Aromatic
N4	C6	sing	1.33Å	1.35Å	Aromatic
C6	N5	doub	1.31Å	1.32Å	Aromatic
N5	N3	sing	1.40Å	1.36Å	Aromatic
C7	C1	sing	1.47Å	1.44Å	Aromatic
C7	C8	doub	1.39Å	1.40Å	Aromatic
C8	C9	sing	1.37Å	1.39Å	Aromatic
C9	C10	doub	1.39Å	1.40Å	Aromatic
C10	C11	sing	1.38Å	1.39Å	Aromatic
C11	C12	doub	1.39Å	1.39Å	Aromatic
C12	C7	sing	1.41Å	1.40Å	Aromatic
N	C12	sing	1.37Å	1.36Å	Aromatic
C4	H6	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
C5	H8	sing	1.08Å	1.08Å
C6	H9	sing	1.08Å	1.08Å
C8	H10	sing	1.08Å	1.08Å
C10	H12	sing	1.08Å	1.08Å
C11	H13	sing	1.08Å	1.08Å
C9	H11	sing	1.08Å	1.08Å
C	H1	sing	1.09Å	1.10Å
C	H	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
N2	H3	sing	0.97Å	1.00Å
C3	H4	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	N	N1	119.4°	124.3°
C	N	C12	128.5°	124.4°
N	C	H1	109.5°	109.5°
N	C	H	109.4°	109.5°
N	C	H2	109.5°	109.5°
N	N1	C1	105.5°	111.9°
N1	N	C12	112.1°	111.3°
N1	C1	C2	118.1°	126.8°
N1	C1	C7	110.9°	106.4°
C1	C2	O	120.4°	120.0°
C1	C2	N2	115.1°	120.0°
C2	C1	C7	130.7°	126.8°
O	C2	N2	124.5°	120.0°
C2	N2	C3	122.0°	120.1°
C2	N2	H3	119.0°	120.0°
N2	C3	C4	111.5°	109.5°
C3	N2	H3	119.0°	120.0°
N2	C3	H4	109.0°	109.5°
N2	C3	H5	109.0°	109.5°
C3	C4	N3	112.7°	109.4°
C3	C4	H6	108.6°	109.5°
C3	C4	H7	108.6°	109.5°
C4	C3	H4	109.0°	109.5°
C4	C3	H5	109.0°	109.5°
C4	N3	C5	129.5°	126.8°
C4	N3	N5	121.0°	126.8°
N3	C4	H6	108.7°	109.5°
N3	C4	H7	108.7°	109.5°
N3	C5	N4	111.0°	108.1°
C5	N3	N5	109.4°	106.4°
N3	C5	H8	124.5°	126.0°
C5	N4	C6	102.2°	109.9°
N4	C5	H8	124.5°	126.0°
N4	C6	N5	115.3°	108.9°
N4	C6	H9	122.3°	125.5°
C6	N5	N3	102.1°	106.8°
N5	C6	H9	122.3°	125.5°
C1	C7	C8	135.6°	135.5°
C1	C7	C12	104.9°	104.3°
C7	C8	C9	118.8°	119.6°
C8	C7	C12	119.5°	120.2°
C7	C8	H10	120.6°	120.2°
C8	C9	C10	121.1°	120.5°
C9	C8	H10	120.6°	120.2°
C8	C9	H11	119.5°	119.7°
C9	C10	C11	120.8°	120.7°
C9	C10	H12	119.6°	119.6°
C10	C9	H11	119.4°	119.7°
C10	C11	C12	117.9°	119.7°
C11	C10	H12	119.6°	119.6°
C10	C11	H13	121.1°	120.1°
C11	C12	C7	121.9°	119.2°
C11	C12	N	131.5°	134.7°
C12	C11	H13	121.1°	120.2°
C7	C12	N	106.7°	106.1°
H6	C4	H7	109.5°	109.5°
H1	C	H	109.5°	109.5°
H1	C	H2	109.5°	109.5°
H	C	H2	109.5°	109.4°
H4	C3	H5	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	N	N1	C12	179.8°	180.0°
C	N	N1	C1	178.8°	180.0°
C	N	C12	C11	0.4°	0.0°
C	N	C12	C7	179.1°	180.0°
N	C	H1	H	120.0°	120.0°
N	C	H1	H2	120.0°	120.1°
N	C	H	H2	120.0°	120.0°
N	N1	C1	C2	173.9°	180.0°
N	N1	C1	C7	1.0°	0.1°
N1	N	C12	C11	179.3°	179.9°
N1	N	C12	C7	0.6°	0.0°
N1	N	C	H1	0.0°	90.0°
N1	N	C	H	120.0°	150.0°
N1	N	C	H2	120.0°	30.1°
N1	C1	C2	C7	173.7°	180.0°
N1	C1	C2	O	162.5°	179.9°
N1	C1	C2	N2	16.1°	0.0°
N1	C1	C7	C8	179.2°	180.0°
N1	C1	C7	C12	0.7°	0.1°
C1	N1	N	C12	1.0°	0.0°
C1	C2	O	N2	178.5°	179.9°
C1	C2	N2	C3	164.9°	180.0°
C2	C1	C7	C8	5.1°	0.0°
C2	C1	C7	C12	173.4°	180.0°
C1	C2	N2	H3	15.1°	0.1°
O	C2	N2	C3	13.7°	0.1°
O	C2	C1	C7	11.2°	0.1°
O	C2	N2	H3	166.4°	180.0°
C2	N2	C3	H3	180.0°	180.0°
C2	N2	C3	C4	151.8°	180.0°
N2	C2	C1	C7	170.2°	180.0°
C2	N2	C3	H4	31.5°	60.0°
C2	N2	C3	H5	87.9°	59.9°
N2	C3	C4	H4	120.3°	120.0°
N2	C3	C4	H5	120.3°	120.0°
N2	C3	C4	N3	68.6°	180.0°
N2	C3	C4	H6	170.9°	60.0°
N2	C3	C4	H7	51.9°	60.0°
N2	C3	H4	H5	119.1°	120.0°
C3	C4	N3	H6	120.5°	120.0°
C3	C4	N3	H7	120.5°	120.0°
C3	C4	N3	C5	131.1°	125.0°
C3	C4	N3	N5	52.3°	55.3°
C3	C4	H6	H7	118.5°	120.0°
C4	C3	N2	H3	28.2°	0.0°
C4	C3	H4	H5	119.1°	120.0°
C4	N3	C5	N5	176.9°	179.7°
C4	N3	C5	N4	176.9°	180.0°
C4	N3	N5	C6	177.7°	180.0°
N3	C4	H6	H7	118.5°	120.0°
C4	N3	C5	H8	3.0°	0.0°
N3	C4	C3	H4	51.7°	60.0°
N3	C4	C3	H5	171.0°	60.0°
N3	C5	N4	H8	180.0°	179.9°
N3	C5	N4	C6	0.4°	0.2°
C5	N3	N5	C6	0.5°	0.3°
C5	N3	C4	H6	108.4°	115.0°
C5	N3	C4	H7	10.7°	5.0°
C5	N4	C6	N5	0.7°	0.1°
N4	C5	N3	N5	0.0°	0.3°
C5	N4	C6	H9	179.2°	179.8°
N4	C6	N5	H9	180.0°	179.9°
N4	C6	N5	N3	0.8°	0.1°
C6	N4	C5	H8	179.6°	179.8°
N5	N3	C4	H6	68.2°	64.7°
N5	N3	C4	H7	172.8°	175.3°
N5	N3	C5	H8	179.9°	179.8°
N3	N5	C6	H9	179.2°	180.0°
C1	C7	C8	C12	178.4°	179.9°
C1	C7	C8	C9	176.4°	179.9°
C1	C7	C12	C11	178.9°	180.0°
C1	C7	C12	N	0.0°	0.0°
C1	C7	C8	H10	3.6°	0.1°
C7	C8	C9	H10	180.0°	180.0°
C7	C8	C9	C10	2.7°	0.1°
C8	C7	C12	C11	0.0°	0.1°
C8	C7	C12	N	178.8°	180.0°
C7	C8	C9	H11	177.2°	180.0°
C8	C9	C10	H11	180.0°	179.9°
C8	C9	C10	C11	1.6°	0.1°
C9	C8	C7	C12	1.9°	0.0°
C8	C9	C10	H12	178.4°	179.9°
C9	C10	C11	H12	180.0°	179.9°
C9	C10	C11	C12	0.4°	0.0°
C10	C9	C8	H10	177.3°	179.9°
C9	C10	C11	H13	179.6°	179.9°
C10	C11	C12	H13	180.0°	180.0°
C10	C11	C12	C7	1.2°	0.0°
C10	C11	C12	N	177.3°	180.0°
C11	C10	C9	H11	178.4°	180.0°
C11	C12	C7	N	178.9°	179.9°
C12	C11	C10	H12	179.6°	180.0°
C12	C7	C8	H10	178.1°	180.0°
C7	C12	C11	H13	178.8°	180.0°
N	C12	C11	H13	2.6°	0.1°
C12	N	C	H1	179.7°	90.0°
C12	N	C	H	59.7°	30.0°
C12	N	C	H2	60.3°	150.0°
H6	C4	C3	H4	68.9°	180.0°
H6	C4	C3	H5	50.5°	60.0°
H7	C4	C3	H4	172.2°	60.0°
H7	C4	C3	H5	68.5°	180.0°
H10	C8	C9	H11	2.7°	0.0°
H12	C10	C11	H13	0.4°	0.0°
H12	C10	C9	H11	1.6°	0.1°
H1	C	H	H2	120.0°	120.0°
H3	N2	C3	H4	148.5°	120.0°
H3	N2	C3	H5	92.1°	120.0°

Release date:	2025-02-26
Definition date:	2025-01-15
Last modified:	2025-02-21
Release status:	REL
Processing site:	RCSB
Derived from:	7HUL