A1B4X

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	N	sing	1.47Å	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	1.37Å	1.38Å	Aromatic
C4	C5	doub	1.39Å	1.40Å	Aromatic
C5	C6	sing	1.51Å	1.51Å
C6	N2	sing	1.46Å	1.46Å
N2	C7	sing	1.46Å	1.47Å
C7	C8	sing	1.53Å	1.53Å
C9	C8	sing	1.51Å	1.52Å
N3	C9	sing	1.35Å	1.33Å
O	C9	doub	1.21Å	1.23Å
C8	C10	sing	1.53Å	1.54Å
C10	C11	sing	1.53Å	1.53Å
C11	C12	sing	1.50Å	1.51Å
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	1.39Å	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	119.8°	125.4°
C	N	C14	128.6°	125.5°
N	C	H2	109.5°	109.4°
N	C	H3	109.5°	109.4°
N	C	H1	109.5°	109.5°
N	N1	C1	106.2°	110.1°
N1	N	C14	111.5°	109.1°
N1	C1	C2	111.4°	107.8°
N1	C1	H4	124.3°	126.1°
C1	C2	C3	136.8°	134.0°
C1	C2	C14	104.5°	106.3°
C2	C1	H4	124.3°	126.1°
C2	C3	C4	120.1°	119.6°
C3	C2	C14	118.7°	119.6°
C2	C3	H5	119.9°	120.2°
C3	C4	C5	121.4°	120.6°
C3	C4	H6	119.3°	119.7°
C4	C3	H5	120.0°	120.2°
C4	C5	C6	119.5°	119.6°
C4	C5	C13	118.9°	120.8°
C5	C4	H6	119.3°	119.7°
C5	C6	N2	114.8°	109.5°
C6	C5	C13	121.6°	119.6°
C5	C6	H8	108.1°	109.5°
C5	C6	H7	108.1°	109.4°
C6	N2	C7	114.2°	118.0°
C6	N2	C12	120.0°	117.9°
N2	C6	H8	108.1°	109.5°
N2	C6	H7	108.1°	109.5°
N2	C7	C8	110.7°	110.5°
C7	N2	C12	125.8°	124.1°
N2	C7	H10	109.2°	109.3°
N2	C7	H9	109.2°	109.1°
C7	C8	C9	114.2°	109.6°
C7	C8	C10	107.8°	108.6°
C8	C7	H10	109.2°	109.3°
C8	C7	H9	109.1°	109.3°
C7	C8	H	106.9°	109.6°
C8	C9	N3	117.2°	120.0°
C8	C9	O	120.7°	120.0°
C9	C8	C10	113.6°	109.6°
C9	C8	H	107.0°	109.7°
N3	C9	O	122.1°	120.0°
C9	N3	H12	120.0°	120.0°
C9	N3	H11	120.0°	120.0°
C8	C10	C11	109.5°	108.5°
C10	C8	H	106.8°	109.6°
C8	C10	H14	109.5°	109.7°
C8	C10	H13	109.5°	109.6°
C10	C11	C12	116.7°	109.9°
C11	C10	H14	109.5°	109.7°
C11	C10	H13	109.5°	109.7°
C10	C11	H16	107.6°	109.4°
C10	C11	H15	107.6°	109.4°
C11	C12	N2	117.9°	123.5°
C11	C12	O1	120.0°	118.3°
C12	C11	H16	107.6°	109.4°
C12	C11	H15	107.6°	109.4°
N2	C12	O1	122.1°	118.2°
C5	C13	C14	119.8°	119.9°
C5	C13	H17	120.1°	120.1°
C13	C14	C2	121.1°	119.4°
C13	C14	N	132.4°	133.8°
C14	C13	H17	120.1°	120.1°
C2	C14	N	106.4°	106.7°
H12	N3	H11	120.0°	120.0°
H8	C6	H7	109.5°	109.4°
H10	C7	H9	109.4°	109.3°
H14	C10	H13	109.5°	109.6°
H16	C11	H15	109.5°	109.3°
H2	C	H3	109.5°	109.4°
H2	C	H1	109.4°	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	176.3°	180.0°
C	N	C14	C13	3.1°	0.1°
C	N	C14	C2	175.7°	180.0°
N	C	H2	H3	120.0°	119.9°
N	C	H2	H1	120.0°	120.0°
N	C	H3	H1	120.0°	120.0°
N	N1	C1	C2	0.1°	0.0°
N1	N	C14	C13	179.3°	180.0°
N1	N	C14	C2	0.5°	0.0°
N1	N	C	H2	0.0°	90.1°
N1	N	C	H3	120.0°	150.0°
N1	N	C	H1	120.0°	30.0°
N	N1	C1	H4	179.9°	180.0°
N1	C1	C2	H4	180.0°	180.0°
N1	C1	C2	C3	178.4°	180.0°
N1	C1	C2	C14	0.3°	0.0°
C1	N1	N	C14	0.3°	0.1°
C1	C2	C3	C14	178.7°	180.0°
C1	C2	C3	C4	178.6°	180.0°
C1	C2	C14	C13	179.5°	180.0°
C1	C2	C14	N	0.5°	0.0°
C1	C2	C3	H5	1.4°	0.0°
C2	C3	C4	H5	180.0°	180.0°
C2	C3	C4	C5	0.2°	0.0°
C3	C2	C14	C13	0.4°	0.0°
C3	C2	C14	N	178.6°	180.0°
C2	C3	C4	H6	179.8°	180.0°
C3	C2	C1	H4	1.6°	0.0°
C3	C4	C5	H6	180.0°	180.0°
C3	C4	C5	C6	177.1°	179.9°
C3	C4	C5	C13	0.2°	0.1°
C4	C3	C2	C14	0.1°	0.0°
C4	C5	C6	C13	177.1°	179.9°
C4	C5	C6	N2	175.6°	89.9°
C4	C5	C13	C14	0.6°	0.0°
C4	C5	C6	H8	63.6°	150.0°
C4	C5	C6	H7	54.9°	30.1°
C4	C5	C13	H17	179.4°	180.0°
C5	C4	C3	H5	179.8°	180.0°
C5	C6	N2	H8	120.8°	120.0°
C5	C6	N2	H7	120.8°	120.0°
C5	C6	N2	C7	89.0°	90.0°
C5	C6	N2	C12	92.3°	90.0°
C6	C5	C13	C14	176.5°	179.9°
C6	C5	C4	H6	2.9°	0.1°
C5	C6	H8	H7	117.6°	119.9°
C6	C5	C13	H17	3.5°	0.1°
C6	N2	C7	C12	178.6°	180.0°
C6	N2	C7	C8	151.8°	160.9°
C6	N2	C12	C11	175.7°	177.8°
C6	N2	C12	O1	2.8°	2.2°
N2	C6	C5	C13	1.5°	89.9°
N2	C6	H8	H7	117.5°	120.0°
C6	N2	C7	H10	88.0°	40.6°
C6	N2	C7	H9	31.6°	78.8°
N2	C7	C8	H10	120.2°	120.3°
N2	C7	C8	H9	120.2°	120.1°
N2	C7	C8	C9	177.4°	170.5°
N2	C7	C8	C10	55.3°	50.7°
C7	N2	C12	C11	2.8°	2.3°
C7	N2	C12	O1	178.7°	177.8°
C7	N2	C6	H8	31.8°	30.0°
C7	N2	C6	H7	150.2°	150.0°
N2	C7	H10	H9	119.4°	119.3°
N2	C7	C8	H	59.3°	69.0°
C7	C8	C9	C10	124.3°	119.2°
C7	C8	C9	H	118.1°	120.4°
C7	C8	C9	N3	98.7°	180.0°
C7	C8	C9	O	79.9°	0.0°
C7	C8	C10	H	114.6°	119.7°
C7	C8	C10	C11	61.9°	67.5°
C8	C7	N2	C12	26.8°	19.1°
C8	C7	H10	H9	119.4°	119.6°
C7	C8	C10	H14	58.1°	52.3°
C7	C8	C10	H13	178.1°	172.7°
C8	C9	N3	O	178.6°	180.0°
C9	C8	C10	H	117.8°	120.5°
C9	C8	C10	C11	170.4°	172.7°
C8	C9	N3	H12	178.6°	0.0°
C8	C9	N3	H11	1.4°	180.0°
C9	C8	C7	H10	62.4°	69.2°
C9	C8	C7	H9	57.2°	50.4°
C9	C8	C10	H14	69.6°	67.5°
C9	C8	C10	H13	50.4°	53.0°
N3	C9	C8	C10	25.5°	60.8°
C9	N3	H12	H11	180.0°	179.9°
N3	C9	C8	H	143.2°	59.6°
O	C9	C8	C10	155.9°	119.2°
O	C9	N3	H12	0.0°	180.0°
O	C9	N3	H11	180.0°	0.1°
O	C9	C8	H	38.2°	120.4°
C8	C10	C11	H14	120.0°	119.8°
C8	C10	C11	H13	120.0°	119.7°
C8	C10	C11	C12	39.5°	48.9°
C10	C8	C7	H10	64.9°	171.1°
C10	C8	C7	H9	175.5°	69.4°
C8	C10	H14	H13	120.0°	120.4°
C8	C10	C11	H16	160.5°	169.1°
C8	C10	C11	H15	81.6°	71.2°
C10	C11	C12	H16	121.0°	120.1°
C10	C11	C12	H15	121.0°	120.1°
C10	C11	C12	N2	9.4°	17.6°
C10	C11	C12	O1	172.1°	162.4°
C11	C10	C8	H	52.6°	52.2°
C11	C10	H14	H13	120.0°	120.5°
C10	C11	H16	H15	116.7°	119.7°
C11	C12	N2	O1	178.5°	180.0°
C12	C11	C10	H14	80.6°	70.9°
C12	C11	C10	H13	159.5°	168.7°
C12	C11	H16	H15	116.7°	119.8°
C12	N2	C6	H8	146.9°	150.0°
C12	N2	C6	H7	28.5°	30.0°
C12	N2	C7	H10	93.5°	139.4°
C12	N2	C7	H9	146.9°	101.1°
N2	C12	C11	H16	130.4°	137.8°
N2	C12	C11	H15	111.7°	102.5°
O1	C12	C11	H16	51.0°	42.3°
O1	C12	C11	H15	66.9°	77.5°
C5	C13	C14	H17	180.0°	179.9°
C5	C13	C14	C2	0.8°	0.0°
C5	C13	C14	N	177.9°	179.9°
C13	C5	C4	H6	179.9°	180.0°
C13	C5	C6	H8	119.3°	30.1°
C13	C5	C6	H7	122.3°	150.0°
C13	C14	C2	N	179.0°	180.0°
C2	C14	C13	H17	179.2°	179.9°
C14	C2	C3	H5	179.9°	180.0°
C14	C2	C1	H4	179.6°	180.0°
N	C14	C13	H17	2.1°	0.0°
C14	N	C	H2	175.9°	90.0°
C14	N	C	H3	64.1°	29.9°
C14	N	C	H1	55.9°	149.9°
H6	C4	C3	H5	0.2°	0.0°
H10	C7	C8	H	179.5°	51.3°
H9	C7	C8	H	60.9°	170.9°
H	C8	C10	H14	172.7°	172.0°
H	C8	C10	H13	67.3°	67.6°
H14	C10	C11	H16	40.5°	49.3°
H14	C10	C11	H15	158.4°	169.0°
H13	C10	C11	H16	79.5°	71.2°
H13	C10	C11	H15	38.4°	48.5°
H2	C	H3	H1	120.0°	120.1°

Release date:	2025-04-02
Definition date:	2025-03-24
Last modified:	2025-03-28
Release status:	REL
Processing site:	RCSB
Derived from:	7I6I