A1BSD

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	O	sing	1.43Å	1.42Å
O	C1	sing	1.43Å	1.42Å
C1	C2	sing	1.53Å	1.55Å
C3	C2	sing	1.53Å	1.52Å
C2	N	sing	1.46Å	1.46Å
N	C4	sing	1.35Å	1.34Å
C4	O1	doub	1.22Å	1.23Å
C5	C4	sing	1.47Å	1.51Å
C5	N1	doub	1.32Å	1.34Å	Aromatic
N1	N2	sing	1.28Å	1.38Å	Aromatic
C6	N2	sing	1.46Å	1.46Å
N2	C7	sing	1.37Å	1.36Å	Aromatic
C7	C8	doub	1.39Å	1.39Å	Aromatic
C8	C9	sing	1.38Å	1.39Å	Aromatic
C9	C10	doub	1.39Å	1.39Å	Aromatic
C10	C11	sing	1.37Å	1.39Å	Aromatic
C11	C12	doub	1.39Å	1.39Å	Aromatic
C12	C5	sing	1.47Å	1.44Å	Aromatic
C7	C12	sing	1.41Å	1.40Å	Aromatic
C6	H11	sing	1.09Å	1.10Å
C6	H10	sing	1.09Å	1.10Å
C6	H12	sing	1.09Å	1.10Å
C8	H13	sing	1.08Å	1.08Å
C10	H15	sing	1.08Å	1.08Å
N	H9	sing	0.97Å	1.00Å
C2	H	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C3	H7	sing	1.09Å	1.10Å
C3	H8	sing	1.09Å	1.10Å
C1	H5	sing	1.09Å	1.10Å
C1	H4	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C	H3	sing	1.09Å	1.10Å
C11	H16	sing	1.08Å	1.08Å
C9	H14	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	O	C1	112.1°	114.0°
O	C	H1	109.5°	109.5°
O	C	H2	109.5°	109.5°
O	C	H3	109.4°	109.5°
O	C1	C2	108.5°	109.5°
O	C1	H5	109.7°	109.5°
O	C1	H4	109.7°	109.5°
C1	C2	C3	111.4°	109.4°
C1	C2	N	109.0°	109.5°
C1	C2	H	108.0°	109.5°
C2	C1	H5	109.7°	109.5°
C2	C1	H4	109.7°	109.5°
C3	C2	N	110.8°	109.5°
C3	C2	H	108.4°	109.5°
C2	C3	H6	109.5°	109.5°
C2	C3	H7	109.5°	109.5°
C2	C3	H8	109.5°	109.5°
C2	N	C4	120.3°	120.0°
C2	N	H9	119.8°	120.0°
N	C2	H	109.1°	109.5°
N	C4	O1	122.9°	120.0°
N	C4	C5	116.8°	120.0°
C4	N	H9	119.9°	120.0°
O1	C4	C5	120.3°	120.0°
C4	C5	N1	121.9°	126.8°
C4	C5	C12	127.2°	126.8°
C5	N1	N2	105.6°	111.9°
N1	C5	C12	110.9°	106.4°
N1	N2	C6	120.0°	124.3°
N1	N2	C7	112.0°	111.3°
C6	N2	C7	128.0°	124.4°
N2	C6	H11	109.5°	109.5°
N2	C6	H10	109.5°	109.5°
N2	C6	H12	109.5°	109.5°
N2	C7	C8	131.5°	134.7°
N2	C7	C12	106.7°	106.1°
C7	C8	C9	118.4°	119.7°
C8	C7	C12	121.7°	119.2°
C7	C8	H13	120.8°	120.2°
C8	C9	C10	120.6°	120.7°
C9	C8	H13	120.8°	120.1°
C8	C9	H14	119.7°	119.6°
C9	C10	C11	120.8°	120.5°
C9	C10	H15	119.6°	119.8°
C10	C9	H14	119.7°	119.6°
C10	C11	C12	119.5°	119.6°
C11	C10	H15	119.6°	119.7°
C10	C11	H16	120.2°	120.2°
C11	C12	C5	136.0°	135.5°
C11	C12	C7	119.0°	120.2°
C12	C11	H16	120.3°	120.2°
C5	C12	C7	104.8°	104.3°
H11	C6	H10	109.5°	109.4°
H11	C6	H12	109.5°	109.5°
H10	C6	H12	109.5°	109.5°
H6	C3	H7	109.4°	109.5°
H6	C3	H8	109.4°	109.5°
H7	C3	H8	109.5°	109.4°
H5	C1	H4	109.5°	109.5°
H1	C	H2	109.4°	109.5°
H1	C	H3	109.5°	109.4°
H2	C	H3	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	O	C1	C2	160.6°	180.0°
C	O	C1	H5	40.8°	60.0°
C	O	C1	H4	79.5°	60.0°
O	C	H1	H2	120.0°	120.0°
O	C	H1	H3	120.0°	120.0°
O	C	H2	H3	120.0°	120.0°
O	C1	C2	H5	119.8°	120.0°
O	C1	C2	H4	119.8°	120.0°
O	C1	C2	C3	179.8°	55.0°
O	C1	C2	N	57.6°	65.0°
O	C1	C2	H	60.9°	175.0°
O	C1	H5	H4	120.4°	120.0°
C1	O	C	H1	180.0°	60.0°
C1	O	C	H2	60.0°	60.0°
C1	O	C	H3	60.0°	179.9°
C1	C2	C3	N	121.6°	120.0°
C1	C2	C3	H	118.7°	120.0°
C1	C2	N	H	117.8°	120.0°
C1	C2	N	C4	147.3°	155.0°
C1	C2	N	H9	32.7°	25.0°
C1	C2	C3	H6	180.0°	60.0°
C1	C2	C3	H7	60.0°	60.1°
C1	C2	C3	H8	60.0°	180.0°
C2	C1	H5	H4	120.5°	120.0°
C3	C2	N	H	119.2°	120.0°
C3	C2	N	C4	89.7°	85.0°
C3	C2	N	H9	90.3°	95.0°
C2	C3	H6	H7	120.0°	120.0°
C2	C3	H6	H8	120.0°	120.0°
C2	C3	H7	H8	120.0°	120.0°
C3	C2	C1	H5	60.4°	175.0°
C3	C2	C1	H4	60.0°	65.0°
C2	N	C4	H9	180.0°	180.0°
C2	N	C4	O1	14.2°	0.0°
C2	N	C4	C5	165.0°	180.0°
N	C2	C3	H6	58.4°	60.0°
N	C2	C3	H7	61.6°	180.0°
N	C2	C3	H8	178.4°	60.0°
N	C2	C1	H5	62.2°	55.0°
N	C2	C1	H4	177.5°	175.0°
N	C4	O1	C5	179.1°	179.9°
N	C4	C5	N1	0.4°	0.0°
N	C4	C5	C12	179.1°	180.0°
C4	N	C2	H	29.5°	35.0°
O1	C4	C5	N1	178.7°	180.0°
O1	C4	C5	C12	0.1°	0.1°
O1	C4	N	H9	165.8°	179.9°
C4	C5	N1	C12	178.9°	180.0°
C4	C5	N1	N2	179.0°	180.0°
C4	C5	C12	C11	3.3°	0.1°
C4	C5	C12	C7	179.1°	180.0°
C5	C4	N	H9	15.0°	0.0°
C5	N1	N2	C6	177.2°	180.0°
C5	N1	N2	C7	0.1°	0.0°
N1	C5	C12	C11	175.4°	179.9°
N1	C5	C12	C7	0.3°	0.0°
N1	N2	C6	C7	176.9°	179.9°
N1	N2	C7	C8	176.5°	180.0°
N2	N1	C5	C12	0.1°	0.0°
N1	N2	C7	C12	0.3°	0.0°
N1	N2	C6	H11	0.0°	90.0°
N1	N2	C6	H10	120.0°	150.1°
N1	N2	C6	H12	120.0°	30.0°
C6	N2	C7	C8	0.6°	0.0°
C6	N2	C7	C12	176.8°	180.0°
N2	C6	H11	H10	120.0°	120.0°
N2	C6	H11	H12	120.0°	120.0°
N2	C6	H10	H12	120.0°	120.1°
N2	C7	C8	C12	175.7°	180.0°
N2	C7	C8	C9	174.9°	180.0°
N2	C7	C12	C11	176.3°	180.0°
N2	C7	C12	C5	0.3°	0.0°
C7	N2	C6	H11	176.9°	90.1°
C7	N2	C6	H10	56.9°	29.9°
C7	N2	C6	H12	63.1°	149.9°
N2	C7	C8	H13	5.2°	0.1°
C7	C8	C9	H13	180.0°	179.9°
C7	C8	C9	C10	0.4°	0.1°
C8	C7	C12	C11	0.4°	0.1°
C8	C7	C12	C5	177.0°	180.0°
C7	C8	C9	H14	179.6°	179.9°
C8	C9	C10	H14	180.0°	180.0°
C8	C9	C10	C11	0.5°	0.1°
C9	C8	C7	C12	0.9°	0.1°
C8	C9	C10	H15	179.5°	180.0°
C9	C10	C11	H15	180.0°	179.9°
C9	C10	C11	C12	1.0°	0.1°
C10	C9	C8	H13	179.5°	180.0°
C9	C10	C11	H16	179.0°	180.0°
C10	C11	C12	H16	180.0°	179.9°
C10	C11	C12	C5	174.7°	180.0°
C10	C11	C12	C7	0.5°	0.1°
C11	C10	C9	H14	179.5°	179.9°
C11	C12	C5	C7	175.7°	179.9°
C12	C11	C10	H15	179.0°	179.9°
C5	C12	C11	H16	5.3°	0.1°
C12	C7	C8	H13	179.1°	180.0°
C7	C12	C11	H16	179.4°	180.0°
H11	C6	H10	H12	120.0°	120.0°
H13	C8	C9	H14	0.5°	0.0°
H15	C10	C11	H16	1.0°	0.0°
H15	C10	C9	H14	0.5°	0.0°
H9	N	C2	H	150.5°	144.9°
H	C2	C3	H6	61.3°	180.0°
H	C2	C3	H7	178.7°	59.9°
H	C2	C3	H8	58.7°	60.0°
H	C2	C1	H5	179.3°	65.0°
H	C2	C1	H4	59.0°	55.0°
H6	C3	H7	H8	119.9°	120.0°
H1	C	H2	H3	120.0°	120.0°

Release date:	2025-02-26
Definition date:	2025-01-14
Last modified:	2025-02-21
Release status:	REL
Processing site:	RCSB
Derived from:	7HUI