A1BOP

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	O	sing	1.43Å	1.44Å
O	C1	sing	1.36Å	1.37Å
C1	C2	doub	1.39Å	1.39Å	Aromatic
C2	C3	sing	1.38Å	1.38Å	Aromatic
C3	N	doub	1.32Å	1.34Å	Aromatic
N	C4	sing	1.32Å	1.34Å	Aromatic
C4	C5	doub	1.38Å	1.39Å	Aromatic
C1	C5	sing	1.39Å	1.40Å	Aromatic
C5	C6	sing	1.51Å	1.51Å
C6	C7	sing	1.51Å	1.52Å
O1	C7	doub	1.21Å	1.23Å
C7	N1	sing	1.35Å	1.35Å
N1	C8	sing	1.47Å	1.47Å
C8	C9	sing	1.55Å	1.53Å
C9	C10	sing	1.55Å	1.54Å
C10	C11	sing	1.51Å	1.52Å
N2	C11	sing	1.35Å	1.33Å
C11	O2	doub	1.21Å	1.24Å
C12	C10	sing	1.54Å	1.54Å
N1	C12	sing	1.47Å	1.47Å
C4	H6	sing	1.08Å	1.08Å
C6	H8	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C8	H9	sing	1.09Å	1.10Å
C8	H10	sing	1.09Å	1.10Å
C10	H	sing	1.09Å	1.10Å
N2	H14	sing	0.97Å	1.00Å
N2	H13	sing	0.97Å	1.00Å
C9	H11	sing	1.09Å	1.10Å
C9	H12	sing	1.09Å	1.10Å
C12	H15	sing	1.09Å	1.10Å
C12	H16	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å
C	H3	sing	1.09Å	1.10Å
C3	H5	sing	1.08Å	1.08Å
C2	H4	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	O	C1	117.9°	117.0°
O	C	H2	109.5°	109.5°
O	C	H1	109.5°	109.5°
O	C	H3	109.5°	109.5°
O	C1	C2	124.7°	120.9°
O	C1	C5	115.0°	120.8°
C1	C2	C3	117.9°	119.1°
C2	C1	C5	120.3°	118.3°
C1	C2	H4	121.1°	120.4°
C2	C3	N	123.7°	120.8°
C2	C3	H5	118.2°	119.6°
C3	C2	H4	121.1°	120.5°
C3	N	C4	116.9°	121.9°
N	C3	H5	118.1°	119.6°
N	C4	C5	124.9°	120.8°
N	C4	H6	117.6°	119.6°
C4	C5	C1	116.3°	119.1°
C4	C5	C6	122.7°	120.4°
C5	C4	H6	117.6°	119.6°
C1	C5	C6	120.6°	120.5°
C5	C6	C7	113.0°	109.4°
C5	C6	H8	108.6°	109.5°
C5	C6	H7	108.6°	109.4°
C6	C7	O1	122.0°	120.0°
C6	C7	N1	116.0°	120.0°
C7	C6	H8	108.6°	109.5°
C7	C6	H7	108.6°	109.5°
O1	C7	N1	122.0°	120.0°
C7	N1	C8	123.2°	125.7°
C7	N1	C12	124.9°	125.6°
N1	C8	C9	102.9°	104.8°
C8	N1	C12	111.9°	108.7°
N1	C8	H9	111.1°	110.4°
N1	C8	H10	111.1°	110.3°
C8	C9	C10	102.9°	101.6°
C9	C8	H9	111.1°	110.4°
C9	C8	H10	111.1°	110.3°
C8	C9	H11	111.1°	111.0°
C8	C9	H12	111.1°	111.0°
C9	C10	C11	115.6°	110.7°
C9	C10	C12	101.0°	103.0°
C9	C10	H	109.1°	110.7°
C10	C9	H11	111.1°	111.0°
C10	C9	H12	111.1°	111.1°
C10	C11	N2	115.9°	120.0°
C10	C11	O2	121.0°	120.0°
C11	C10	C12	112.1°	110.8°
C11	C10	H	109.4°	110.6°
N2	C11	O2	123.1°	120.0°
C11	N2	H14	120.0°	120.0°
C11	N2	H13	120.0°	120.0°
C10	C12	N1	103.1°	107.3°
C12	C10	H	109.2°	110.9°
C10	C12	H15	111.0°	109.9°
C10	C12	H16	111.0°	109.9°
N1	C12	H15	111.0°	109.9°
N1	C12	H16	111.1°	109.9°
H8	C6	H7	109.5°	109.5°
H9	C8	H10	109.5°	110.4°
H14	N2	H13	120.0°	120.0°
H11	C9	H12	109.5°	110.9°
H15	C12	H16	109.5°	110.0°
H2	C	H1	109.5°	109.5°
H2	C	H3	109.4°	109.5°
H1	C	H3	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	O	C1	C2	6.5°	0.0°
C	O	C1	C5	175.3°	180.0°
O	C	H2	H1	120.0°	120.0°
O	C	H2	H3	120.0°	120.0°
O	C	H1	H3	120.0°	120.0°
O	C1	C2	C5	178.0°	180.0°
O	C1	C2	C3	178.1°	179.4°
O	C1	C5	C4	180.0°	180.0°
O	C1	C5	C6	7.4°	0.0°
C1	O	C	H2	180.0°	60.0°
C1	O	C	H1	60.0°	60.0°
C1	O	C	H3	60.0°	180.0°
O	C1	C2	H4	1.9°	0.1°
C1	C2	C3	H4	180.0°	179.3°
C1	C2	C3	N	1.2°	0.9°
C2	C1	C5	C4	1.8°	0.0°
C2	C1	C5	C6	170.9°	180.0°
C1	C2	C3	H5	178.8°	179.7°
C2	C3	N	H5	180.0°	179.4°
C2	C3	N	C4	0.5°	0.7°
C3	C2	C1	C5	0.1°	0.6°
C3	N	C4	C5	1.5°	0.1°
C3	N	C4	H6	178.5°	179.7°
N	C3	C2	H4	178.8°	179.7°
N	C4	C5	H6	180.0°	179.8°
N	C4	C5	C1	2.6°	0.2°
N	C4	C5	C6	169.9°	179.7°
C4	N	C3	H5	179.5°	180.0°
C4	C5	C1	C6	172.7°	180.0°
C4	C5	C6	C7	100.9°	95.0°
C4	C5	C6	H8	138.6°	25.0°
C4	C5	C6	H7	19.6°	145.0°
C1	C5	C6	C7	86.9°	85.0°
C1	C5	C4	H6	177.4°	180.0°
C1	C5	C6	H8	33.6°	155.0°
C1	C5	C6	H7	152.6°	34.9°
C5	C1	C2	H4	179.9°	179.9°
C5	C6	C7	H8	120.5°	120.0°
C5	C6	C7	H7	120.5°	119.9°
C5	C6	C7	O1	26.5°	0.0°
C5	C6	C7	N1	154.5°	179.9°
C6	C5	C4	H6	10.1°	0.0°
C5	C6	H8	H7	118.4°	120.0°
C6	C7	O1	N1	178.9°	179.9°
C6	C7	N1	C8	177.0°	0.0°
C6	C7	N1	C12	1.9°	179.8°
C7	C6	H8	H7	118.4°	120.0°
O1	C7	N1	C8	2.0°	180.0°
O1	C7	N1	C12	179.2°	0.2°
O1	C7	C6	H8	147.0°	120.0°
O1	C7	C6	H7	94.0°	119.9°
C7	N1	C8	C12	179.0°	179.8°
C7	N1	C8	C9	167.7°	156.1°
C7	N1	C12	C10	165.7°	179.2°
N1	C7	C6	H8	34.0°	60.0°
N1	C7	C6	H7	85.0°	60.0°
C7	N1	C8	H9	48.7°	37.2°
C7	N1	C8	H10	73.4°	85.1°
C7	N1	C12	H15	75.3°	61.4°
C7	N1	C12	H16	46.8°	59.7°
N1	C8	C9	H9	119.0°	118.9°
N1	C8	C9	H10	118.9°	118.8°
N1	C8	C9	C10	33.4°	37.0°
C8	N1	C12	C10	15.3°	1.0°
N1	C8	H9	H10	123.0°	122.3°
N1	C8	C9	H11	85.6°	81.1°
N1	C8	C9	H12	152.3°	155.1°
C8	N1	C12	H15	103.6°	118.4°
C8	N1	C12	H16	134.2°	120.4°
C8	C9	C10	H11	118.9°	118.0°
C8	C9	C10	H12	118.9°	118.1°
C8	C9	C10	C11	163.7°	153.9°
C8	C9	C10	C12	42.5°	35.5°
C9	C8	N1	C12	11.4°	24.1°
C9	C8	H9	H10	123.0°	122.3°
C8	C9	C10	H	72.5°	83.1°
C8	C9	H11	H12	123.0°	123.8°
C9	C10	C11	C12	115.0°	113.6°
C9	C10	C11	H	123.7°	123.1°
C9	C10	C11	N2	129.6°	63.8°
C9	C10	C11	O2	54.1°	116.2°
C9	C10	C12	H	114.9°	118.4°
C9	C10	C12	N1	35.0°	22.2°
C10	C9	C8	H9	152.3°	155.8°
C10	C9	C8	H10	85.6°	81.8°
C10	C9	H11	H12	123.0°	124.0°
C9	C10	C12	H15	83.9°	141.6°
C9	C10	C12	H16	154.0°	97.2°
C10	C11	N2	O2	176.3°	179.9°
C11	C10	C12	H	121.5°	123.2°
C11	C10	C12	N1	158.7°	140.6°
C10	C11	N2	H14	176.3°	0.0°
C10	C11	N2	H13	3.7°	180.0°
C11	C10	C9	H11	44.8°	35.9°
C11	C10	C9	H12	77.3°	88.0°
C11	C10	C12	H15	39.7°	100.0°
C11	C10	C12	H16	82.4°	21.2°
N2	C11	C10	C12	115.4°	177.4°
N2	C11	C10	H	5.9°	59.3°
C11	N2	H14	H13	180.0°	180.0°
O2	C11	C10	C12	61.0°	2.6°
O2	C11	C10	H	177.7°	120.8°
O2	C11	N2	H14	0.0°	180.0°
O2	C11	N2	H13	180.0°	0.0°
C10	C12	N1	H15	118.9°	119.4°
C10	C12	N1	H16	118.9°	119.4°
C12	C10	C9	H11	76.4°	82.6°
C12	C10	C9	H12	161.5°	153.5°
C10	C12	H15	H16	123.0°	121.1°
C12	N1	C8	H9	130.3°	143.0°
C12	N1	C8	H10	107.6°	94.7°
N1	C12	C10	H	79.9°	96.2°
N1	C12	H15	H16	123.0°	121.1°
H9	C8	C9	H11	33.4°	37.8°
H9	C8	C9	H12	88.7°	86.0°
H10	C8	C9	H11	155.5°	160.1°
H10	C8	C9	H12	33.4°	36.3°
H	C10	C9	H11	168.6°	158.9°
H	C10	C9	H12	46.5°	35.0°
H	C10	C12	H15	161.2°	23.2°
H	C10	C12	H16	39.1°	144.4°
H2	C	H1	H3	119.9°	120.0°
H5	C3	C2	H4	1.2°	0.3°

Release date:	2025-02-26
Definition date:	2025-01-10
Last modified:	2025-02-21
Release status:	REL
Processing site:	RCSB
Derived from:	7HYU