A1B4F

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.51Å	1.51Å
C1	C2	sing	1.38Å	1.38Å	Aromatic
C2	C3	doub	1.38Å	1.38Å	Aromatic
C3	C4	sing	1.38Å	1.38Å	Aromatic
C4	C5	doub	1.38Å	1.39Å	Aromatic
C5	C6	sing	1.51Å	1.51Å
C6	N	sing	1.46Å	1.46Å
N	C7	sing	1.46Å	1.47Å
C7	C8	sing	1.53Å	1.53Å
C9	C8	sing	1.51Å	1.52Å
N1	C9	sing	1.35Å	1.32Å
O	C9	doub	1.21Å	1.23Å
C8	C10	sing	1.53Å	1.53Å
C10	C11	sing	1.53Å	1.53Å
C11	C12	sing	1.50Å	1.51Å
N	C12	sing	1.33Å	1.35Å
C12	O1	doub	1.21Å	1.22Å
C13	C5	sing	1.38Å	1.40Å	Aromatic
C1	C13	doub	1.38Å	1.39Å	Aromatic
N1	H12	sing	0.97Å	1.00Å
N1	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
C2	H4	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

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	C1	C2	120.6°	120.0°
C	C1	C13	121.0°	120.0°
C1	C	H2	109.5°	109.5°
C1	C	H3	109.5°	109.4°
C1	C	H1	109.5°	109.5°
C1	C2	C3	121.0°	120.0°
C2	C1	C13	118.3°	120.0°
C1	C2	H4	119.5°	120.0°
C2	C3	C4	120.0°	120.0°
C2	C3	H5	120.0°	120.0°
C3	C2	H4	119.5°	120.0°
C3	C4	C5	120.6°	120.0°
C3	C4	H6	119.7°	120.0°
C4	C3	H5	120.0°	120.0°
C4	C5	C6	118.8°	119.9°
C4	C5	C13	118.5°	120.0°
C5	C4	H6	119.7°	120.0°
C5	C6	N	116.9°	109.5°
C6	C5	C13	122.5°	120.0°
C5	C6	H8	107.6°	109.4°
C5	C6	H7	107.6°	109.5°
C6	N	C7	112.6°	118.0°
C6	N	C12	120.0°	117.9°
N	C6	H8	107.6°	109.5°
N	C6	H7	107.6°	109.5°
N	C7	C8	111.6°	110.5°
C7	N	C12	126.8°	124.1°
N	C7	H10	108.9°	109.3°
N	C7	H9	108.9°	109.1°
C7	C8	C9	109.1°	109.6°
C7	C8	C10	110.1°	108.6°
C8	C7	H10	108.9°	109.3°
C8	C7	H9	108.9°	109.3°
C7	C8	H	108.6°	109.6°
C8	C9	N1	115.8°	119.9°
C8	C9	O	121.2°	120.0°
C9	C8	C10	111.7°	109.6°
C9	C8	H	108.7°	109.8°
N1	C9	O	122.9°	120.1°
C9	N1	H12	120.0°	120.1°
C9	N1	H11	120.0°	119.9°
C8	C10	C11	111.8°	108.5°
C10	C8	H	108.6°	109.6°
C8	C10	H14	108.9°	109.7°
C8	C10	H13	108.9°	109.7°
C10	C11	C12	116.1°	109.8°
C11	C10	H14	108.9°	109.6°
C11	C10	H13	108.9°	109.7°
C10	C11	H16	107.8°	109.4°
C10	C11	H15	107.8°	109.4°
C11	C12	N	118.1°	123.5°
C11	C12	O1	119.5°	118.2°
C12	C11	H16	107.8°	109.4°
C12	C11	H15	107.8°	109.4°
N	C12	O1	122.3°	118.3°
C5	C13	C1	121.6°	120.0°
C5	C13	H17	119.2°	120.0°
C1	C13	H17	119.2°	120.0°
H12	N1	H11	120.0°	120.0°
H8	C6	H7	109.5°	109.4°
H10	C7	H9	109.5°	109.3°
H14	C10	H13	109.5°	109.7°
H16	C11	H15	109.5°	109.4°
H2	C	H3	109.5°	109.5°
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	C1	C2	C13	176.5°	179.2°
C	C1	C2	C3	177.3°	180.0°
C	C1	C13	C5	175.9°	179.8°
C	C1	C13	H17	4.1°	0.2°
C	C1	C2	H4	2.8°	0.4°
C1	C	H2	H3	120.0°	120.0°
C1	C	H2	H1	120.0°	120.0°
C1	C	H3	H1	120.0°	120.0°
C1	C2	C3	H4	180.0°	179.5°
C1	C2	C3	C4	1.0°	0.5°
C2	C1	C13	C5	0.6°	0.5°
C2	C1	C13	H17	179.4°	179.5°
C1	C2	C3	H5	179.0°	179.6°
C2	C1	C	H2	91.7°	90.0°
C2	C1	C	H3	148.2°	150.0°
C2	C1	C	H1	28.2°	30.0°
C2	C3	C4	H5	180.0°	179.9°
C2	C3	C4	C5	0.1°	0.0°
C3	C2	C1	C13	0.8°	0.8°
C2	C3	C4	H6	179.9°	179.8°
C3	C4	C5	H6	180.0°	179.8°
C3	C4	C5	C6	175.2°	179.7°
C3	C4	C5	C13	1.4°	0.2°
C4	C3	C2	H4	179.0°	179.9°
C4	C5	C6	C13	176.5°	179.9°
C4	C5	C6	N	170.9°	90.0°
C4	C5	C13	C1	1.7°	0.0°
C4	C5	C6	H8	68.0°	150.0°
C4	C5	C6	H7	49.8°	30.1°
C4	C5	C13	H17	178.3°	180.0°
C5	C4	C3	H5	179.9°	179.9°
C5	C6	N	H8	121.1°	119.9°
C5	C6	N	H7	121.1°	120.1°
C5	C6	N	C7	94.5°	90.0°
C5	C6	N	C12	94.0°	90.1°
C6	C5	C13	C1	174.8°	180.0°
C6	C5	C4	H6	4.8°	0.1°
C5	C6	H8	H7	116.6°	120.0°
C6	C5	C13	H17	5.2°	0.0°
C6	N	C7	C12	170.8°	180.0°
C6	N	C7	C8	163.7°	160.9°
C6	N	C12	C11	177.9°	177.8°
C6	N	C12	O1	0.5°	2.2°
N	C6	C5	C13	5.6°	89.9°
N	C6	H8	H7	116.7°	120.0°
C6	N	C7	H10	43.4°	78.8°
C6	N	C7	H9	76.0°	40.7°
N	C7	C8	H10	120.3°	120.3°
N	C7	C8	H9	120.3°	120.1°
N	C7	C8	C9	171.2°	170.5°
N	C7	C8	C10	48.3°	50.8°
C7	N	C12	C11	7.7°	2.3°
C7	N	C12	O1	169.8°	177.8°
C7	N	C6	H8	26.6°	30.0°
C7	N	C6	H7	144.5°	150.0°
N	C7	H10	H9	119.0°	119.4°
N	C7	C8	H	70.4°	69.0°
C7	C8	C9	C10	121.9°	119.1°
C7	C8	C9	H	118.3°	120.4°
C7	C8	C9	N1	129.4°	180.0°
C7	C8	C9	O	47.5°	0.1°
C7	C8	C10	H	118.7°	119.7°
C7	C8	C10	C11	56.3°	67.6°
C8	C7	N	C12	25.4°	19.1°
C8	C7	H10	H9	119.0°	119.6°
C7	C8	C10	H14	176.6°	172.7°
C7	C8	C10	H13	64.0°	52.2°
C8	C9	N1	O	176.8°	179.9°
C9	C8	C10	H	119.9°	120.6°
C9	C8	C10	C11	177.7°	172.7°
C8	C9	N1	H12	176.8°	0.1°
C8	C9	N1	H11	3.2°	179.7°
C9	C8	C7	H10	68.5°	50.2°
C9	C8	C7	H9	50.9°	69.4°
C9	C8	C10	H14	62.0°	53.0°
C9	C8	C10	H13	57.4°	67.5°
N1	C9	C8	C10	108.7°	60.9°
C9	N1	H12	H11	180.0°	179.8°
N1	C9	C8	H	11.1°	59.6°
O	C9	C8	C10	74.4°	119.2°
O	C9	N1	H12	0.0°	180.0°
O	C9	N1	H11	180.0°	0.2°
O	C9	C8	H	165.7°	120.3°
C8	C10	C11	H14	120.3°	119.7°
C8	C10	C11	H13	120.4°	119.8°
C8	C10	C11	C12	39.3°	49.0°
C10	C8	C7	H10	168.6°	69.5°
C10	C8	C7	H9	72.0°	170.8°
C8	C10	H14	H13	119.0°	120.6°
C8	C10	C11	H16	81.6°	71.1°
C8	C10	C11	H15	160.3°	169.0°
C10	C11	C12	H16	120.9°	120.1°
C10	C11	C12	H15	120.9°	120.1°
C10	C11	C12	N	14.3°	17.6°
C10	C11	C12	O1	163.2°	162.5°
C11	C10	C8	H	62.4°	52.1°
C11	C10	H14	H13	118.9°	120.4°
C10	C11	H16	H15	117.0°	119.8°
C11	C12	N	O1	177.4°	179.9°
C12	C11	C10	H14	159.7°	168.7°
C12	C11	C10	H13	81.1°	70.9°
C12	C11	H16	H15	117.0°	119.8°
C12	N	C6	H8	145.0°	150.0°
C12	N	C6	H7	27.1°	30.0°
C12	N	C7	H10	145.7°	101.2°
C12	N	C7	H9	94.9°	139.3°
N	C12	C11	H16	106.6°	102.5°
N	C12	C11	H15	135.3°	137.7°
O1	C12	C11	H16	75.9°	77.4°
O1	C12	C11	H15	42.2°	42.4°
C5	C13	C1	H17	180.0°	180.0°
C13	C5	C4	H6	178.6°	180.0°
C13	C5	C6	H8	115.5°	30.1°
C13	C5	C6	H7	126.7°	150.0°
C13	C1	C2	H4	179.3°	179.7°
C13	C1	C	H2	91.8°	90.8°
C13	C1	C	H3	28.2°	29.2°
C13	C1	C	H1	148.2°	149.2°
H6	C4	C3	H5	0.1°	0.1°
H10	C7	C8	H	49.9°	170.7°
H9	C7	C8	H	169.3°	51.1°
H	C8	C10	H14	57.9°	67.5°
H	C8	C10	H13	177.3°	171.9°
H14	C10	C11	H16	38.7°	48.6°
H14	C10	C11	H15	79.4°	71.2°
H13	C10	C11	H16	158.0°	169.0°
H13	C10	C11	H15	39.9°	49.2°
H5	C3	C2	H4	1.0°	0.0°
H2	C	H3	H1	120.0°	120.0°

Release date:	2025-04-02
Definition date:	2025-03-24
Last modified:	2025-03-28
Release status:	REL
Processing site:	RCSB
Derived from:	7I68