A1B0J

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C15	doub	1.21Å	1.24Å
C15	N4	sing	1.35Å	1.40Å
N4	C14	sing	1.47Å	1.48Å
C14	C13	sing	1.53Å	1.56Å
C13	N3	sing	1.47Å	1.49Å
O	C	doub	1.22Å	1.23Å
N3	C7	sing	1.38Å	1.40Å
N1	C7	doub	1.31Å	1.36Å	Aromatic
N1	C5	sing	1.35Å	1.40Å	Aromatic
C6	C5	doub	1.40Å	1.44Å	Aromatic
C6	C1	sing	1.39Å	1.39Å	Aromatic
C7	C8	sing	1.46Å	1.48Å	Aromatic
C	C1	sing	1.48Å	1.48Å
C	N	sing	1.35Å	1.35Å
C5	C4	sing	1.41Å	1.43Å	Aromatic
C1	C2	doub	1.40Å	1.45Å	Aromatic
C8	C9	doub	1.40Å	1.42Å	Aromatic
C8	C12	sing	1.41Å	1.43Å	Aromatic
C4	C12	sing	1.47Å	1.46Å	Aromatic
C4	C3	doub	1.40Å	1.43Å	Aromatic
C9	C10	sing	1.37Å	1.39Å	Aromatic
C2	C3	sing	1.36Å	1.39Å	Aromatic
C12	C11	doub	1.39Å	1.46Å	Aromatic
C10	N2	doub	1.32Å	1.39Å	Aromatic
C11	N2	sing	1.32Å	1.36Å	Aromatic
C2	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
C9	H4	sing	1.08Å	1.08Å
C10	H5	sing	1.08Å	1.08Å
C11	H6	sing	1.08Å	1.08Å
C13	H7	sing	1.09Å	1.10Å
C13	H8	sing	1.09Å	1.10Å
C14	H9	sing	1.09Å	1.10Å
C14	H10	sing	1.09Å	1.10Å
C15	H11	sing	1.08Å	1.08Å
N4	H12	sing	0.97Å	1.00Å
N3	H13	sing	0.97Å	1.00Å
N	H14	sing	0.97Å	1.00Å
N	H15	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C15	N4	121.4°	120.0°
O1	C15	H11	119.3°	119.9°
C15	N4	C14	124.8°	120.0°
N4	C15	H11	119.3°	120.0°
C15	N4	H12	117.6°	120.0°
N4	C14	C13	106.9°	109.5°
N4	C14	H9	110.1°	109.5°
N4	C14	H10	110.1°	109.4°
C14	N4	H12	117.6°	119.9°
C14	C13	N3	113.2°	109.5°
C14	C13	H7	108.5°	109.5°
C14	C13	H8	108.5°	109.5°
C13	C14	H9	110.1°	109.5°
C13	C14	H10	110.1°	109.5°
C13	N3	C7	122.0°	120.0°
N3	C13	H7	108.5°	109.4°
N3	C13	H8	108.5°	109.5°
C13	N3	H13	106.3°	120.0°
O	C	C1	124.7°	120.0°
O	C	N	120.1°	120.0°
N3	C7	N1	118.0°	119.7°
N3	C7	C8	118.9°	119.8°
C7	N3	H13	106.2°	120.0°
C7	N1	C5	118.7°	123.4°
N1	C7	C8	123.0°	120.6°
N1	C5	C6	115.7°	120.0°
N1	C5	C4	123.7°	121.1°
C5	C6	C1	118.5°	119.8°
C6	C5	C4	120.6°	118.9°
C5	C6	H3	120.7°	120.1°
C6	C1	C	120.0°	119.8°
C6	C1	C2	121.6°	120.4°
C1	C6	H3	120.8°	120.1°
C7	C8	C9	123.6°	122.9°
C7	C8	C12	117.2°	118.8°
C1	C	N	115.1°	120.0°
C	C1	C2	118.2°	119.8°
C	N	H14	120.0°	120.0°
C	N	H15	120.0°	120.0°
C5	C4	C12	117.1°	118.5°
C5	C4	C3	119.5°	120.3°
C1	C2	C3	119.6°	120.4°
C1	C2	H1	120.2°	119.8°
C9	C8	C12	119.2°	118.3°
C8	C9	C10	118.9°	118.5°
C8	C9	H4	120.6°	120.7°
C8	C12	C4	120.2°	117.7°
C8	C12	C11	117.0°	119.1°
C12	C4	C3	123.4°	121.3°
C4	C12	C11	122.7°	123.2°
C4	C3	C2	120.2°	120.2°
C4	C3	H2	119.9°	120.0°
C9	C10	N2	124.0°	121.8°
C10	C9	H4	120.5°	120.8°
C9	C10	H5	118.0°	119.1°
C3	C2	H1	120.2°	119.7°
C2	C3	H2	119.9°	119.9°
C12	C11	N2	123.3°	119.7°
C12	C11	H6	118.3°	120.1°
C10	N2	C11	117.5°	122.6°
N2	C10	H5	118.0°	119.1°
N2	C11	H6	118.3°	120.2°
H7	C13	H8	109.5°	109.5°
H9	C14	H10	109.5°	109.5°
H14	N	H15	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C15	N4	H11	180.0°	180.0°
O1	C15	N4	C14	168.2°	0.0°
O1	C15	N4	H12	11.8°	180.0°
C15	N4	C14	H12	180.0°	180.0°
C15	N4	C14	C13	135.1°	180.0°
C15	N4	C14	H9	105.3°	60.0°
C15	N4	C14	H10	15.5°	60.0°
N4	C14	C13	H9	119.6°	120.0°
N4	C14	C13	H10	119.6°	120.0°
N4	C14	C13	N3	175.2°	180.0°
N4	C14	C13	H7	64.3°	60.0°
N4	C14	C13	H8	54.7°	60.0°
N4	C14	H9	H10	121.2°	120.0°
C14	N4	C15	H11	11.8°	180.0°
C14	C13	N3	H7	120.5°	120.0°
C14	C13	N3	H8	120.5°	120.0°
C14	C13	N3	C7	141.4°	180.0°
C14	C13	H7	H8	118.3°	120.0°
C13	C14	H9	H10	121.2°	120.0°
C13	C14	N4	H12	44.9°	0.0°
C14	C13	N3	H13	19.7°	0.0°
C13	N3	C7	H13	121.8°	180.0°
C13	N3	C7	N1	0.0°	0.0°
C13	N3	C7	C8	177.7°	180.0°
N3	C13	H7	H8	118.3°	120.0°
N3	C13	C14	H9	55.6°	60.0°
N3	C13	C14	H10	65.2°	60.0°
O	C	C1	C6	18.8°	0.3°
O	C	C1	N	177.7°	180.0°
O	C	C1	C2	165.6°	180.0°
O	C	N	H14	0.0°	180.0°
O	C	N	H15	180.0°	0.0°
N3	C7	N1	C8	177.6°	180.0°
N3	C7	N1	C5	176.5°	179.9°
N3	C7	C8	C9	2.0°	0.0°
N3	C7	C8	C12	176.3°	180.0°
C7	N3	C13	H7	98.0°	60.0°
C7	N3	C13	H8	20.9°	60.0°
C7	N1	C5	C6	180.0°	180.0°
C7	N1	C5	C4	0.3°	0.1°
N1	C7	C8	C9	179.6°	180.0°
N1	C7	C8	C12	1.2°	0.0°
N1	C7	N3	H13	121.8°	180.0°
N1	C5	C6	C4	179.8°	179.9°
N1	C5	C6	C1	179.3°	179.9°
C5	N1	C7	C8	1.1°	0.1°
N1	C5	C4	C12	0.3°	0.1°
N1	C5	C4	C3	179.7°	179.9°
N1	C5	C6	H3	0.7°	0.1°
C5	C6	C1	H3	180.0°	180.0°
C5	C6	C1	C	173.9°	179.7°
C5	C6	C1	C2	1.5°	0.0°
C6	C5	C4	C12	179.4°	180.0°
C6	C5	C4	C3	0.5°	0.0°
C6	C1	C	C2	175.6°	179.7°
C6	C1	C	N	158.9°	179.7°
C1	C6	C5	C4	0.4°	0.0°
C6	C1	C2	C3	1.7°	0.0°
C6	C1	C2	H1	178.3°	180.0°
C7	C8	C9	C12	178.3°	180.0°
C7	C8	C12	C4	0.6°	0.0°
C7	C8	C9	C10	177.5°	180.0°
C7	C8	C12	C11	178.6°	180.0°
C7	C8	C9	H4	2.5°	0.1°
C8	C7	N3	H13	60.5°	0.0°
C	C1	C2	C3	173.8°	179.7°
C	C1	C2	H1	6.2°	0.3°
C	C1	C6	H3	6.1°	0.3°
C1	C	N	H14	177.8°	0.0°
C1	C	N	H15	2.2°	180.0°
N	C	C1	C2	16.7°	0.0°
C	N	H14	H15	180.0°	180.0°
C5	C4	C12	C8	0.1°	0.0°
C5	C4	C12	C3	180.0°	180.0°
C5	C4	C3	C2	0.4°	0.0°
C5	C4	C12	C11	179.3°	180.0°
C5	C4	C3	H2	179.7°	180.0°
C4	C5	C6	H3	179.6°	180.0°
C1	C2	C3	C4	0.7°	0.0°
C1	C2	C3	H1	180.0°	179.9°
C1	C2	C3	H2	179.2°	180.0°
C2	C1	C6	H3	178.5°	180.0°
C9	C8	C12	C4	179.0°	180.0°
C8	C9	C10	H4	180.0°	179.9°
C9	C8	C12	C11	0.2°	0.0°
C8	C9	C10	N2	1.1°	0.1°
C8	C9	C10	H5	178.9°	180.0°
C8	C12	C4	C11	179.2°	180.0°
C8	C12	C4	C3	179.9°	180.0°
C12	C8	C9	C10	0.9°	0.0°
C8	C12	C11	N2	1.1°	0.0°
C12	C8	C9	H4	179.2°	179.9°
C8	C12	C11	H6	178.9°	179.9°
C12	C4	C3	C2	179.6°	180.0°
C4	C12	C11	N2	178.1°	180.0°
C12	C4	C3	H2	0.4°	0.0°
C4	C12	C11	H6	1.9°	0.1°
C4	C3	C2	H2	180.0°	180.0°
C3	C4	C12	C11	0.8°	0.0°
C4	C3	C2	H1	179.3°	180.0°
C9	C10	N2	H5	180.0°	180.0°
C9	C10	N2	C11	0.2°	0.1°
C12	C11	N2	C10	0.9°	0.1°
C12	C11	N2	H6	180.0°	179.9°
N2	C10	C9	H4	178.9°	180.0°
C10	N2	C11	H6	179.1°	180.0°
C11	N2	C10	H5	179.8°	179.9°
H1	C2	C3	H2	0.8°	0.0°
H4	C9	C10	H5	1.1°	0.0°
H7	C13	C14	H9	176.1°	60.0°
H7	C13	C14	H10	55.3°	NaN°
H7	C13	N3	H13	140.2°	120.0°
H8	C13	C14	H9	65.0°	180.0°
H8	C13	C14	H10	174.3°	60.0°
H8	C13	N3	H13	100.9°	120.0°
H9	C14	N4	H12	74.7°	120.0°
H10	C14	N4	H12	164.5°	120.0°
H11	C15	N4	H12	168.2°	0.0°

Release date:	2026-01-14
Definition date:	2025-03-12
Last modified:	2026-01-09
Release status:	REL
Processing site:	RCSB
Derived from:	7I88