A1B1O

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C	trip	1.17Å	1.19Å
C2	C1	sing	1.47Å	1.48Å
N	C2	sing	1.47Å	1.46Å
C3	N	sing	1.47Å	1.47Å
C4	C3	sing	1.53Å	1.52Å
C5	C4	sing	1.51Å	1.50Å
C5	C6	doub	1.34Å	1.34Å	Aromatic
C6	O	sing	1.35Å	1.37Å	Aromatic
O	C7	sing	1.34Å	1.35Å	Aromatic
C7	N1	doub	1.30Å	1.28Å	Aromatic
N1	C5	sing	1.34Å	1.38Å	Aromatic
C8	C2	sing	1.51Å	1.51Å
C8	N2	doub	1.30Å	1.29Å	Aromatic
N2	N3	sing	1.40Å	1.37Å	Aromatic
C9	N3	sing	1.46Å	1.45Å
N3	C10	sing	1.37Å	1.36Å	Aromatic
C10	C11	doub	1.39Å	1.39Å	Aromatic
C11	C12	sing	1.37Å	1.39Å	Aromatic
C12	C13	doub	1.39Å	1.39Å	Aromatic
C13	C14	sing	1.36Å	1.39Å	Aromatic
C14	C15	doub	1.40Å	1.39Å	Aromatic
C15	C8	sing	1.46Å	1.46Å	Aromatic
C10	C15	sing	1.41Å	1.40Å	Aromatic
C4	H5	sing	1.09Å	1.10Å
C4	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.08Å	1.08Å
C7	H8	sing	1.08Å	1.08Å
C13	H14	sing	1.08Å	1.08Å
C	H1	sing	1.05Å	1.06Å
C2	H	sing	1.09Å	1.10Å
C14	H15	sing	1.08Å	1.08Å
C12	H13	sing	1.08Å	1.08Å
C11	H12	sing	1.08Å	1.08Å
C9	H10	sing	1.09Å	1.10Å
C9	H9	sing	1.09Å	1.10Å
C9	H11	sing	1.09Å	1.10Å
N	H16	sing	1.01Å	1.00Å
C3	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	C1	C2	176.3°	180.0°
C1	C	H1	180.0°	180.0°
C1	C2	N	111.4°	109.5°
C1	C2	C8	114.1°	109.5°
C1	C2	H	107.2°	109.5°
C2	N	C3	113.8°	111.0°
N	C2	C8	109.7°	109.4°
N	C2	H	107.4°	109.5°
C2	N	H16	108.4°	111.0°
N	C3	C4	111.0°	109.5°
C3	N	H16	108.4°	111.0°
N	C3	H3	109.1°	109.4°
N	C3	H4	109.1°	109.5°
C3	C4	C5	112.2°	109.5°
C3	C4	H5	108.8°	109.5°
C3	C4	H6	108.8°	109.4°
C4	C3	H3	109.1°	109.5°
C4	C3	H4	109.1°	109.5°
C4	C5	C6	129.7°	126.2°
C4	C5	N1	121.6°	126.2°
C5	C4	H5	108.8°	109.5°
C5	C4	H6	108.8°	109.4°
C5	C6	O	108.9°	107.1°
C6	C5	N1	108.7°	107.7°
C5	C6	H7	125.6°	126.4°
C6	O	C7	102.9°	107.8°
O	C6	H7	125.5°	126.4°
O	C7	N1	115.6°	108.7°
O	C7	H8	122.2°	125.6°
C7	N1	C5	104.0°	108.7°
N1	C7	H8	122.2°	125.7°
C2	C8	N2	120.1°	126.2°
C2	C8	C15	129.1°	126.1°
C8	C2	H	106.8°	109.5°
C8	N2	N3	107.2°	110.1°
N2	C8	C15	110.6°	107.8°
N2	N3	C9	119.8°	125.5°
N2	N3	C10	111.9°	109.0°
C9	N3	C10	128.2°	125.4°
N3	C9	H10	109.5°	109.4°
N3	C9	H9	109.5°	109.5°
N3	C9	H11	109.5°	109.5°
N3	C10	C11	131.6°	133.9°
N3	C10	C15	106.2°	106.7°
C10	C11	C12	118.1°	119.9°
C11	C10	C15	122.2°	119.4°
C10	C11	H12	120.9°	120.0°
C11	C12	C13	120.7°	120.8°
C11	C12	H13	119.6°	119.6°
C12	C11	H12	120.9°	120.1°
C12	C13	C14	120.7°	120.7°
C12	C13	H14	119.6°	119.6°
C13	C12	H13	119.7°	119.6°
C13	C14	C15	119.8°	119.6°
C14	C13	H14	119.6°	119.7°
C13	C14	H15	120.1°	120.2°
C14	C15	C8	137.5°	134.0°
C14	C15	C10	118.4°	119.7°
C15	C14	H15	120.1°	120.2°
C8	C15	C10	104.1°	106.3°
H5	C4	H6	109.4°	109.5°
H10	C9	H9	109.5°	109.4°
H10	C9	H11	109.5°	109.4°
H9	C9	H11	109.5°	109.5°
H3	C3	H4	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	C1	C2	N	66.0°	177.3°
C	C1	C2	C8	169.1°	57.3°
C	C1	C2	H	51.2°	62.7°
C1	C2	N	C8	127.3°	120.0°
C1	C2	N	H	117.0°	120.0°
C1	C2	N	C3	68.4°	85.0°
C1	C2	C8	H	118.2°	120.0°
C1	C2	C8	N2	168.2°	75.0°
C1	C2	C8	C15	4.7°	104.5°
C2	C1	C	H1	112.8°	167.6°
C1	C2	N	H16	170.9°	151.0°
C2	N	C3	H16	120.7°	124.0°
C2	N	C3	C4	167.1°	180.0°
N	C2	C8	H	116.1°	120.0°
N	C2	C8	N2	66.1°	45.0°
N	C2	C8	C15	121.0°	135.5°
C2	N	C3	H3	72.7°	60.0°
C2	N	C3	H4	46.8°	60.0°
N	C3	C4	H3	120.2°	120.0°
N	C3	C4	H4	120.2°	120.0°
N	C3	C4	C5	63.4°	179.9°
C3	N	C2	C8	164.3°	155.0°
N	C3	C4	H5	176.2°	60.0°
N	C3	C4	H6	57.0°	60.0°
C3	N	C2	H	48.6°	35.1°
N	C3	H3	H4	119.3°	120.0°
C3	C4	C5	H5	120.4°	120.1°
C3	C4	C5	H6	120.4°	119.9°
C3	C4	C5	C6	37.7°	125.0°
C3	C4	C5	N1	143.8°	55.1°
C3	C4	H5	H6	118.8°	120.0°
C4	C3	N	H16	46.4°	56.0°
C4	C3	H3	H4	119.3°	120.0°
C4	C5	C6	N1	178.7°	180.0°
C4	C5	C6	O	178.8°	180.0°
C4	C5	N1	C7	179.1°	179.9°
C5	C4	H5	H6	118.7°	120.0°
C4	C5	C6	H7	1.2°	0.1°
C5	C4	C3	H3	56.8°	60.0°
C5	C4	C3	H4	176.4°	60.0°
C5	C6	O	H7	180.0°	179.9°
C5	C6	O	C7	0.1°	0.1°
C6	C5	N1	C7	0.3°	0.0°
C6	C5	C4	H5	82.8°	115.0°
C6	C5	C4	H6	158.1°	5.1°
C6	O	C7	N1	0.3°	0.1°
O	C6	C5	N1	0.1°	0.0°
C6	O	C7	H8	179.7°	180.0°
O	C7	N1	H8	180.0°	179.9°
O	C7	N1	C5	0.4°	0.1°
C7	O	C6	H7	179.9°	180.0°
N1	C5	C4	H5	95.8°	65.0°
N1	C5	C4	H6	23.3°	175.0°
N1	C5	C6	H7	179.9°	179.9°
C5	N1	C7	H8	179.6°	180.0°
C2	C8	N2	C15	174.1°	179.6°
C2	C8	N2	N3	171.9°	180.0°
C2	C8	C15	C14	8.5°	0.1°
C2	C8	C15	C10	171.6°	179.8°
C8	C2	N	H16	43.6°	31.0°
C8	N2	N3	C9	173.9°	179.8°
C8	N2	N3	C10	1.8°	0.5°
N2	C8	C15	C14	178.0°	179.7°
N2	C8	C15	C10	1.8°	0.3°
N2	C8	C2	H	50.0°	165.0°
N2	N3	C9	C10	174.9°	179.7°
N2	N3	C10	C11	179.7°	179.7°
N3	N2	C8	C15	2.2°	0.5°
N2	N3	C10	C15	0.6°	0.3°
N2	N3	C9	H10	0.0°	89.7°
N2	N3	C9	H9	120.0°	30.3°
N2	N3	C9	H11	120.0°	150.4°
C9	N3	C10	C11	5.0°	0.0°
C9	N3	C10	C15	174.7°	180.0°
N3	C9	H10	H9	120.0°	120.0°
N3	C9	H10	H11	120.0°	120.0°
N3	C9	H9	H11	120.0°	120.1°
N3	C10	C11	C15	179.7°	180.0°
N3	C10	C11	C12	179.2°	180.0°
N3	C10	C15	C14	179.2°	180.0°
N3	C10	C15	C8	0.7°	0.0°
N3	C10	C11	H12	0.8°	0.1°
C10	N3	C9	H10	175.0°	90.0°
C10	N3	C9	H9	54.9°	150.0°
C10	N3	C9	H11	65.0°	29.9°
C10	C11	C12	H12	180.0°	179.9°
C10	C11	C12	C13	0.5°	0.1°
C11	C10	C15	C14	1.0°	0.0°
C11	C10	C15	C8	179.1°	180.0°
C10	C11	C12	H13	179.5°	179.9°
C11	C12	C13	H13	180.0°	179.9°
C11	C12	C13	C14	0.3°	0.1°
C12	C11	C10	C15	1.2°	0.0°
C11	C12	C13	H14	179.7°	180.0°
C12	C13	C14	H14	180.0°	179.9°
C12	C13	C14	C15	0.4°	0.1°
C12	C13	C14	H15	179.6°	180.0°
C13	C12	C11	H12	179.5°	180.0°
C13	C14	C15	H15	180.0°	179.9°
C13	C14	C15	C8	179.9°	180.0°
C13	C14	C15	C10	0.2°	0.0°
C14	C13	C12	H13	179.7°	180.0°
C14	C15	C8	C10	179.9°	180.0°
C15	C14	C13	H14	179.6°	180.0°
C15	C8	C2	H	122.9°	15.5°
C8	C15	C14	H15	0.1°	0.0°
C10	C15	C14	H15	179.8°	180.0°
C15	C10	C11	H12	178.9°	179.9°
H5	C4	C3	H3	63.6°	180.0°
H5	C4	C3	H4	55.9°	60.1°
H6	C4	C3	H3	177.2°	60.0°
H6	C4	C3	H4	63.2°	180.0°
H14	C13	C14	H15	0.4°	0.0°
H14	C13	C12	H13	0.3°	0.1°
H	C2	N	H16	72.1°	89.0°
H13	C12	C11	H12	0.4°	0.2°
H10	C9	H9	H11	120.0°	120.0°
H16	N	C3	H3	166.6°	64.0°
H16	N	C3	H4	73.9°	176.0°

Release date:	2025-04-02
Definition date:	2025-03-19
Last modified:	2025-03-28
Release status:	REL
Processing site:	RCSB
Derived from:	7I3G