A1BU8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	N	sing	1.47Å	1.47Å
C1	N	sing	1.47Å	1.46Å
C1	C2	sing	1.53Å	1.51Å
N	C3	sing	1.47Å	1.47Å
C2	N1	sing	1.47Å	1.47Å
C3	C4	sing	1.53Å	1.53Å
C4	N1	sing	1.47Å	1.47Å
N1	C5	sing	1.39Å	1.39Å
C5	C6	doub	1.39Å	1.40Å	Aromatic
C5	N4	sing	1.33Å	1.32Å	Aromatic
C6	C7	sing	1.40Å	1.39Å	Aromatic
C12	C11	doub	1.38Å	1.38Å	Aromatic
C12	C8	sing	1.40Å	1.40Å	Aromatic
C11	N2	sing	1.32Å	1.34Å	Aromatic
N4	N3	doub	1.28Å	1.34Å	Aromatic
C7	C8	sing	1.48Å	1.49Å
C7	C13	doub	1.40Å	1.39Å	Aromatic
C8	C9	doub	1.40Å	1.39Å	Aromatic
N2	C10	doub	1.32Å	1.34Å	Aromatic
N3	C13	sing	1.32Å	1.35Å	Aromatic
C9	C10	sing	1.38Å	1.39Å	Aromatic
C3	H1	sing	1.09Å	1.10Å
C3	H2	sing	1.09Å	1.10Å
C9	H3	sing	1.08Å	1.08Å
C1	H4	sing	1.09Å	1.10Å
C1	H5	sing	1.09Å	1.10Å
C2	H6	sing	1.09Å	1.10Å
C2	H7	sing	1.09Å	1.10Å
C10	H8	sing	1.08Å	1.08Å
C4	H9	sing	1.09Å	1.10Å
C4	H10	sing	1.09Å	1.10Å
C6	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C11	H13	sing	1.08Å	1.08Å
C	H14	sing	1.09Å	1.10Å
C	H15	sing	1.09Å	1.10Å
C	H16	sing	1.09Å	1.10Å
C13	H18	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	N	C1	111.0°	111.0°
C	N	C3	111.3°	111.0°
N	C	H14	109.5°	109.5°
N	C	H15	109.5°	109.5°
N	C	H16	109.5°	109.5°
N	C1	C2	111.0°	109.4°
C1	N	C3	110.1°	110.9°
N	C1	H4	109.0°	109.5°
N	C1	H5	109.1°	109.5°
C1	C2	N1	110.7°	109.4°
C2	C1	H4	109.1°	109.5°
C2	C1	H5	109.1°	109.5°
C1	C2	H6	109.1°	109.5°
C1	C2	H7	109.1°	109.5°
N	C3	C4	111.3°	109.4°
N	C3	H1	109.0°	109.5°
N	C3	H2	109.0°	109.5°
C2	N1	C4	111.8°	110.9°
C2	N1	C5	122.7°	111.0°
N1	C2	H6	109.2°	109.5°
N1	C2	H7	109.2°	109.4°
C3	C4	N1	111.4°	109.4°
C4	C3	H1	109.0°	109.5°
C4	C3	H2	109.0°	109.5°
C3	C4	H9	109.0°	109.5°
C3	C4	H10	109.0°	109.5°
C4	N1	C5	123.5°	111.0°
N1	C4	H9	109.0°	109.5°
N1	C4	H10	109.0°	109.5°
N1	C5	C6	122.1°	120.1°
N1	C5	N4	115.1°	120.1°
C6	C5	N4	122.7°	119.8°
C5	C6	C7	118.3°	117.8°
C5	C6	H11	120.9°	121.1°
C5	N4	N3	119.7°	122.4°
C6	C7	C8	121.4°	121.1°
C6	C7	C13	116.3°	117.8°
C7	C6	H11	120.8°	121.1°
C11	C12	C8	119.6°	119.0°
C12	C11	N2	123.6°	120.8°
C11	C12	H12	120.2°	120.5°
C12	C11	H13	118.1°	119.5°
C12	C8	C7	121.5°	120.9°
C12	C8	C9	117.1°	118.2°
C8	C12	H12	120.2°	120.5°
C11	N2	C10	116.4°	122.0°
N2	C11	H13	118.2°	119.6°
N4	N3	C13	120.0°	122.4°
C8	C7	C13	122.3°	121.1°
C7	C8	C9	121.4°	120.9°
C7	C13	N3	122.9°	119.9°
C7	C13	H18	118.5°	120.1°
C8	C9	C10	119.3°	119.0°
C8	C9	H3	120.3°	120.5°
N2	C10	C9	123.9°	120.9°
N2	C10	H8	118.1°	119.5°
N3	C13	H18	118.6°	120.0°
C10	C9	H3	120.3°	120.5°
C9	C10	H8	118.1°	119.5°
H1	C3	H2	109.5°	109.5°
H4	C1	H5	109.5°	109.6°
H6	C2	H7	109.5°	109.6°
H9	C4	H10	109.5°	109.6°
H14	C	H15	109.5°	109.5°
H14	C	H16	109.4°	109.4°
H15	C	H16	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	N	C1	C3	123.7°	123.9°
C	N	C1	C2	168.9°	176.8°
C	N	C3	C4	149.4°	176.8°
C	N	C3	H1	29.2°	56.8°
C	N	C3	H2	90.3°	63.3°
C	N	C1	H4	48.7°	63.3°
C	N	C1	H5	70.8°	56.8°
N	C	H14	H15	120.0°	120.1°
N	C	H14	H16	120.0°	120.0°
N	C	H15	H16	120.0°	120.0°
N	C1	C2	H4	120.2°	119.9°
N	C1	C2	H5	120.3°	119.9°
N	C1	C2	N1	41.7°	58.4°
C1	N	C3	C4	26.0°	59.3°
C1	N	C3	H1	94.3°	179.3°
C1	N	C3	H2	146.2°	60.7°
N	C1	H4	H5	119.3°	120.0°
N	C1	C2	H6	78.5°	178.3°
N	C1	C2	H7	161.9°	61.5°
C1	N	C	H14	180.0°	60.0°
C1	N	C	H15	60.0°	180.0°
C1	N	C	H16	60.0°	60.0°
C2	C1	N	C3	67.4°	59.3°
C1	C2	N1	H6	120.2°	120.0°
C1	C2	N1	H7	120.2°	119.9°
C1	C2	N1	C4	21.3°	59.3°
C1	C2	N1	C5	142.8°	176.8°
C2	C1	H4	H5	119.3°	120.1°
C1	C2	H6	H7	119.4°	120.1°
N	C3	C4	H1	120.2°	120.0°
N	C3	C4	H2	120.3°	120.0°
N	C3	C4	N1	35.9°	58.4°
N	C3	H1	H2	119.2°	120.1°
C3	N	C1	H4	172.3°	60.6°
C3	N	C1	H5	52.8°	179.3°
N	C3	C4	H9	84.3°	61.5°
N	C3	C4	H10	156.2°	178.3°
C3	N	C	H14	57.1°	176.2°
C3	N	C	H15	62.9°	56.2°
C3	N	C	H16	177.1°	63.8°
C2	N1	C4	C3	61.6°	59.3°
C2	N1	C4	C5	163.9°	123.9°
C2	N1	C5	C6	45.7°	180.0°
C2	N1	C5	N4	130.0°	0.0°
N1	C2	C1	H4	161.9°	61.5°
N1	C2	C1	H5	78.6°	178.3°
N1	C2	H6	H7	119.4°	120.0°
C2	N1	C4	H9	58.7°	60.6°
C2	N1	C4	H10	178.1°	179.2°
C3	C4	N1	H9	120.3°	120.0°
C3	C4	N1	H10	120.3°	119.9°
C3	C4	N1	C5	102.3°	176.8°
C4	C3	H1	H2	119.2°	120.1°
C3	C4	H9	H10	119.1°	120.1°
C4	N1	C5	C6	152.0°	56.2°
C4	N1	C5	N4	32.2°	123.8°
N1	C4	C3	H1	156.2°	178.4°
N1	C4	C3	H2	84.3°	61.6°
C4	N1	C2	H6	141.5°	179.3°
C4	N1	C2	H7	98.9°	60.6°
N1	C4	H9	H10	119.1°	120.1°
N1	C5	C6	N4	175.4°	179.9°
N1	C5	C6	C7	173.4°	180.0°
N1	C5	N4	N3	175.1°	180.0°
C5	N1	C2	H6	22.6°	56.8°
C5	N1	C2	H7	97.0°	63.3°
C5	N1	C4	H9	137.4°	63.3°
C5	N1	C4	H10	18.0°	56.9°
N1	C5	C6	H11	6.6°	0.1°
C5	C6	C7	H11	180.0°	179.9°
C6	C5	N4	N3	0.7°	0.1°
C5	C6	C7	C8	178.8°	179.9°
C5	C6	C7	C13	1.8°	0.0°
N4	C5	C6	C7	2.0°	0.1°
C5	N4	N3	C13	0.7°	0.1°
N4	C5	C6	H11	178.0°	180.0°
C6	C7	C8	C12	16.8°	0.0°
C6	C7	C8	C13	179.4°	179.9°
C6	C7	C8	C9	166.2°	180.0°
C6	C7	C13	N3	0.5°	0.0°
C6	C7	C13	H18	179.5°	180.0°
C11	C12	C8	H12	180.0°	180.0°
C12	C11	N2	H13	180.0°	180.0°
C11	C12	C8	C7	177.6°	180.0°
C11	C12	C8	C9	0.4°	0.0°
C12	C11	N2	C10	1.1°	0.0°
C8	C12	C11	N2	1.2°	0.0°
C12	C8	C7	C9	177.0°	179.9°
C12	C8	C7	C13	162.6°	180.0°
C12	C8	C9	C10	1.9°	0.1°
C12	C8	C9	H3	178.1°	180.0°
C8	C12	C11	H13	178.8°	180.0°
C11	N2	C10	C9	0.5°	0.0°
C11	N2	C10	H8	179.5°	179.9°
N2	C11	C12	H12	178.8°	180.0°
N4	N3	C13	C7	0.8°	0.0°
N4	N3	C13	H18	179.2°	179.9°
C8	C7	C13	N3	179.9°	179.9°
C7	C8	C9	C10	179.1°	180.0°
C7	C8	C9	H3	0.9°	0.0°
C8	C7	C6	H11	1.3°	0.0°
C7	C8	C12	H12	2.4°	0.0°
C8	C7	C13	H18	0.1°	0.1°
C13	C7	C8	C9	14.5°	0.1°
C7	C13	N3	H18	180.0°	179.9°
C13	C7	C6	H11	178.1°	179.9°
C8	C9	C10	N2	2.1°	0.1°
C8	C9	C10	H3	180.0°	180.0°
C8	C9	C10	H8	177.9°	180.0°
C9	C8	C12	H12	179.6°	179.9°
N2	C10	C9	H8	180.0°	179.9°
N2	C10	C9	H3	177.9°	180.0°
C10	N2	C11	H13	178.8°	180.0°
H1	C3	C4	H9	35.9°	58.4°
H1	C3	C4	H10	83.5°	61.7°
H2	C3	C4	H9	155.4°	178.5°
H2	C3	C4	H10	36.0°	58.4°
H3	C9	C10	H8	2.1°	0.1°
H4	C1	C2	H6	41.7°	58.4°
H4	C1	C2	H7	77.9°	178.6°
H5	C1	C2	H6	161.3°	61.7°
H5	C1	C2	H7	41.6°	58.4°
H12	C12	C11	H13	1.2°	0.0°
H14	C	H15	H16	119.9°	120.0°

Release date:	2025-03-26
Definition date:	2025-01-28
Last modified:	2025-03-21
Release status:	REL
Processing site:	RCSB
Derived from:	9N1T