A1B3Y

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	N	sing	1.46Å	1.46Å
N	N1	sing	1.40Å	1.37Å	Aromatic
N1	C1	doub	1.30Å	1.32Å	Aromatic
C1	C2	sing	1.46Å	1.42Å	Aromatic
C2	C3	doub	1.40Å	1.40Å	Aromatic
C3	C4	sing	1.36Å	1.38Å	Aromatic
C4	C5	doub	1.39Å	1.40Å	Aromatic
C5	C6	sing	1.51Å	1.51Å
C6	N2	sing	1.47Å	1.46Å
N2	C7	sing	1.46Å	1.47Å
C7	C8	sing	1.53Å	1.54Å
C9	C8	sing	1.51Å	1.52Å
N3	C9	sing	1.35Å	1.33Å
O	C9	doub	1.21Å	1.24Å
C8	C10	sing	1.53Å	1.53Å
C10	C11	sing	1.53Å	1.53Å
C11	C12	sing	1.50Å	1.50Å
N2	C12	sing	1.33Å	1.36Å
C12	O1	doub	1.21Å	1.23Å
C13	C5	sing	1.37Å	1.40Å	Aromatic
C14	C13	doub	1.39Å	1.40Å	Aromatic
C2	C14	sing	1.41Å	1.40Å	Aromatic
N	C14	sing	1.37Å	1.37Å	Aromatic
N3	H12	sing	0.97Å	1.00Å
N3	H11	sing	0.97Å	1.00Å
C4	H6	sing	1.08Å	1.08Å
C6	H8	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C7	H10	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
C8	H	sing	1.09Å	1.10Å
C10	H14	sing	1.09Å	1.10Å
C10	H13	sing	1.09Å	1.10Å
C13	H17	sing	1.08Å	1.08Å
C11	H16	sing	1.09Å	1.10Å
C11	H15	sing	1.09Å	1.10Å
C3	H5	sing	1.08Å	1.08Å
C	H2	sing	1.09Å	1.10Å
C	H3	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å
C1	H4	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	N	N1	119.5°	125.5°
C	N	C14	128.9°	125.4°
N	C	H2	109.5°	109.5°
N	C	H3	109.5°	109.5°
N	C	H1	109.5°	109.4°
N	N1	C1	106.2°	110.1°
N1	N	C14	111.5°	109.1°
N1	C1	C2	111.5°	107.8°
N1	C1	H4	124.2°	126.1°
C1	C2	C3	136.6°	134.0°
C1	C2	C14	104.5°	106.3°
C2	C1	H4	124.3°	126.1°
C2	C3	C4	120.2°	119.6°
C3	C2	C14	118.8°	119.6°
C2	C3	H5	119.9°	120.2°
C3	C4	C5	121.3°	120.6°
C3	C4	H6	119.4°	119.7°
C4	C3	H5	119.9°	120.2°
C4	C5	C6	118.9°	119.6°
C4	C5	C13	119.0°	120.8°
C5	C4	H6	119.4°	119.7°
C5	C6	N2	115.1°	109.5°
C6	C5	C13	122.0°	119.6°
C5	C6	H8	108.0°	109.5°
C5	C6	H7	108.0°	109.5°
C6	N2	C7	112.7°	117.9°
C6	N2	C12	119.4°	117.9°
N2	C6	H8	108.1°	109.4°
N2	C6	H7	108.1°	109.5°
N2	C7	C8	113.0°	110.5°
C7	N2	C12	127.5°	124.2°
N2	C7	H10	108.6°	109.3°
N2	C7	H9	108.6°	109.1°
C7	C8	C9	114.1°	109.6°
C7	C8	C10	109.2°	108.7°
C8	C7	H10	108.6°	109.3°
C8	C7	H9	108.6°	109.3°
C7	C8	H	107.1°	109.6°
C8	C9	N3	116.0°	120.0°
C8	C9	O	121.2°	120.0°
C9	C8	C10	111.4°	109.6°
C9	C8	H	107.4°	109.7°
N3	C9	O	122.8°	120.0°
C9	N3	H12	120.0°	120.0°
C9	N3	H11	120.0°	120.1°
C8	C10	C11	111.5°	108.4°
C10	C8	H	107.2°	109.7°
C8	C10	H14	109.0°	109.7°
C8	C10	H13	109.0°	109.7°
C10	C11	C12	114.8°	109.9°
C11	C10	H14	109.0°	109.6°
C11	C10	H13	109.0°	109.7°
C10	C11	H16	108.1°	109.4°
C10	C11	H15	108.1°	109.4°
C11	C12	N2	117.9°	123.5°
C11	C12	O1	119.5°	118.2°
C12	C11	H16	108.1°	109.5°
C12	C11	H15	108.1°	109.4°
N2	C12	O1	122.4°	118.3°
C5	C13	C14	119.7°	119.8°
C5	C13	H17	120.2°	120.1°
C13	C14	C2	121.0°	119.4°
C13	C14	N	132.6°	133.9°
C14	C13	H17	120.2°	120.1°
C2	C14	N	106.4°	106.7°
H12	N3	H11	120.0°	120.0°
H8	C6	H7	109.4°	109.4°
H10	C7	H9	109.5°	109.3°
H14	C10	H13	109.4°	109.7°
H16	C11	H15	109.5°	109.3°
H2	C	H3	109.4°	109.5°
H2	C	H1	109.5°	109.5°
H3	C	H1	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	N	N1	C14	176.6°	179.9°
C	N	N1	C1	176.5°	180.0°
C	N	C14	C13	1.8°	0.1°
C	N	C14	C2	176.2°	180.0°
N	C	H2	H3	120.0°	120.0°
N	C	H2	H1	120.0°	120.0°
N	C	H3	H1	120.0°	119.9°
N	N1	C1	C2	0.2°	0.1°
N1	N	C14	C13	178.0°	180.0°
N1	N	C14	C2	0.0°	0.0°
N1	N	C	H2	0.0°	90.0°
N1	N	C	H3	120.0°	150.0°
N1	N	C	H1	120.0°	30.0°
N	N1	C1	H4	179.8°	179.9°
N1	C1	C2	H4	180.0°	179.9°
N1	C1	C2	C3	177.6°	179.9°
N1	C1	C2	C14	0.2°	0.1°
C1	N1	N	C14	0.1°	0.1°
C1	C2	C3	C14	177.2°	179.9°
C1	C2	C3	C4	176.8°	179.9°
C1	C2	C14	C13	178.1°	180.0°
C1	C2	C14	N	0.1°	0.0°
C1	C2	C3	H5	3.2°	0.1°
C2	C3	C4	H5	180.0°	180.0°
C2	C3	C4	C5	0.3°	0.0°
C3	C2	C14	C13	0.2°	0.0°
C3	C2	C14	N	178.1°	179.9°
C2	C3	C4	H6	179.7°	180.0°
C3	C2	C1	H4	2.4°	0.2°
C3	C4	C5	H6	180.0°	180.0°
C3	C4	C5	C6	176.5°	180.0°
C3	C4	C5	C13	0.3°	0.0°
C4	C3	C2	C14	0.3°	0.1°
C4	C5	C6	C13	176.6°	180.0°
C4	C5	C6	N2	179.4°	90.0°
C4	C5	C13	C14	0.8°	0.0°
C4	C5	C6	H8	58.5°	150.0°
C4	C5	C6	H7	59.8°	30.0°
C4	C5	C13	H17	179.3°	180.0°
C5	C4	C3	H5	179.7°	180.0°
C5	C6	N2	H8	120.8°	120.0°
C5	C6	N2	H7	120.8°	120.1°
C5	C6	N2	C7	89.6°	90.0°
C5	C6	N2	C12	97.5°	90.0°
C6	C5	C13	C14	175.9°	180.0°
C6	C5	C4	H6	3.5°	0.0°
C5	C6	H8	H7	117.4°	120.0°
C6	C5	C13	H17	4.1°	0.0°
C6	N2	C7	C12	172.2°	180.0°
C6	N2	C7	C8	173.3°	160.9°
C6	N2	C12	C11	172.2°	177.7°
C6	N2	C12	O1	2.2°	2.2°
N2	C6	C5	C13	4.0°	90.0°
N2	C6	H8	H7	117.5°	119.9°
C6	N2	C7	H10	52.8°	78.8°
C6	N2	C7	H9	66.2°	40.7°
N2	C7	C8	H10	120.5°	120.3°
N2	C7	C8	H9	120.5°	120.1°
N2	C7	C8	C9	167.9°	170.5°
N2	C7	C8	C10	42.5°	50.8°
C7	N2	C12	C11	0.5°	2.3°
C7	N2	C12	O1	173.8°	177.8°
C7	N2	C6	H8	31.2°	30.1°
C7	N2	C6	H7	149.6°	150.0°
N2	C7	H10	H9	118.4°	119.4°
N2	C7	C8	H	73.4°	69.0°
C7	C8	C9	C10	124.2°	119.1°
C7	C8	C9	H	118.6°	120.4°
C7	C8	C9	N3	133.2°	180.0°
C7	C8	C9	O	44.2°	0.0°
C7	C8	C10	H	115.8°	119.8°
C7	C8	C10	C11	58.6°	67.6°
C8	C7	N2	C12	14.5°	19.1°
C8	C7	H10	H9	118.4°	119.6°
C7	C8	C10	H14	178.9°	172.8°
C7	C8	C10	H13	61.7°	52.2°
C8	C9	N3	O	177.4°	180.0°
C9	C8	C10	H	117.3°	120.5°
C9	C8	C10	C11	174.4°	172.7°
C8	C9	N3	H12	177.4°	0.0°
C8	C9	N3	H11	2.7°	180.0°
C9	C8	C7	H10	71.6°	50.2°
C9	C8	C7	H9	47.4°	69.4°
C9	C8	C10	H14	54.1°	53.1°
C9	C8	C10	H13	65.3°	67.5°
N3	C9	C8	C10	102.5°	60.9°
C9	N3	H12	H11	179.9°	179.9°
N3	C9	C8	H	14.6°	59.6°
O	C9	C8	C10	80.1°	119.1°
O	C9	N3	H12	0.0°	179.9°
O	C9	N3	H11	180.0°	0.0°
O	C9	C8	H	162.8°	120.4°
C8	C10	C11	H14	120.3°	119.7°
C8	C10	C11	H13	120.3°	119.8°
C8	C10	C11	C12	46.0°	49.0°
C10	C8	C7	H10	163.0°	69.5°
C10	C8	C7	H9	78.0°	170.9°
C8	C10	H14	H13	119.1°	120.6°
C8	C10	C11	H16	74.8°	71.2°
C8	C10	C11	H15	166.8°	169.1°
C10	C11	C12	H16	120.8°	120.1°
C10	C11	C12	H15	120.8°	120.1°
C10	C11	C12	N2	16.3°	17.6°
C10	C11	C12	O1	158.2°	162.5°
C11	C10	C8	H	57.2°	52.2°
C11	C10	H14	H13	119.1°	120.5°
C10	C11	H16	H15	117.6°	119.7°
C11	C12	N2	O1	174.3°	179.9°
C12	C11	C10	H14	166.3°	168.6°
C12	C11	C10	H13	74.3°	70.8°
C12	C11	H16	H15	117.6°	119.8°
C12	N2	C6	H8	141.6°	150.0°
C12	N2	C6	H7	23.3°	30.1°
C12	N2	C7	H10	135.0°	101.2°
C12	N2	C7	H9	106.0°	139.3°
N2	C12	C11	H16	104.5°	102.5°
N2	C12	C11	H15	137.0°	137.7°
O1	C12	C11	H16	81.0°	77.4°
O1	C12	C11	H15	37.4°	42.4°
C5	C13	C14	H17	180.0°	180.0°
C5	C13	C14	C2	0.7°	0.0°
C5	C13	C14	N	177.0°	180.0°
C13	C5	C4	H6	179.8°	180.0°
C13	C5	C6	H8	124.8°	30.0°
C13	C5	C6	H7	116.8°	150.0°
C13	C14	C2	N	178.3°	180.0°
C2	C14	C13	H17	179.3°	180.0°
C14	C2	C3	H5	179.6°	180.0°
C14	C2	C1	H4	179.8°	179.9°
N	C14	C13	H17	3.0°	0.1°
C14	N	C	H2	175.9°	89.9°
C14	N	C	H3	64.1°	30.1°
C14	N	C	H1	55.9°	150.0°
H6	C4	C3	H5	0.3°	0.0°
H10	C7	C8	H	47.2°	170.7°
H9	C7	C8	H	166.1°	51.0°
H	C8	C10	H14	63.1°	67.4°
H	C8	C10	H13	177.5°	172.0°
H14	C10	C11	H16	45.5°	48.5°
H14	C10	C11	H15	72.9°	71.2°
H13	C10	C11	H16	164.9°	169.0°
H13	C10	C11	H15	46.5°	49.3°
H2	C	H3	H1	120.0°	120.0°

Release date:	2025-04-02
Definition date:	2025-03-21
Last modified:	2025-03-28
Release status:	REL
Processing site:	RCSB
Derived from:	7I5I