A1E46

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C	doub	1.22Å	1.23Å
C	C1	sing	1.48Å	1.45Å
C1	N	doub	1.30Å	1.34Å	Aromatic
N	N1	sing	1.29Å	1.37Å	Aromatic
N1	C2	sing	1.37Å	1.35Å	Aromatic
C2	C3	sing	1.47Å	1.47Å
N2	C3	sing	1.35Å	1.34Å
C4	N2	sing	1.46Å	1.46Å
C5	C4	sing	1.51Å	1.52Å
C5	C6	doub	1.38Å	1.39Å	Aromatic
C6	C7	sing	1.38Å	1.38Å	Aromatic
C7	C8	doub	1.38Å	1.39Å	Aromatic
C9	C8	sing	1.51Å	1.50Å
F	C9	sing	1.40Å	1.33Å
F1	C9	sing	1.40Å	1.34Å
F2	C9	sing	1.40Å	1.33Å
C8	C10	sing	1.38Å	1.39Å	Aromatic
C10	C11	doub	1.38Å	1.38Å	Aromatic
C11	C5	sing	1.38Å	1.39Å	Aromatic
C12	C4	sing	1.53Å	1.53Å
C13	C12	sing	1.53Å	1.51Å
C3	O1	doub	1.22Å	1.23Å
C14	C2	doub	1.35Å	1.40Å	Aromatic
C1	C14	sing	1.42Å	1.42Å	Aromatic
C15	C14	sing	1.50Å	1.50Å
C16	C15	sing	1.53Å	1.52Å
N3	C16	sing	1.46Å	1.46Å
C	N3	sing	1.35Å	1.34Å
C10	H5	sing	1.08Å	1.08Å
C11	H6	sing	1.08Å	1.08Å
C12	H7	sing	1.09Å	1.10Å
C12	H8	sing	1.09Å	1.10Å
C13	H10	sing	1.09Å	1.10Å
C13	H11	sing	1.09Å	1.10Å
C13	H9	sing	1.09Å	1.10Å
C15	H12	sing	1.09Å	1.10Å
C15	H13	sing	1.09Å	1.10Å
C16	H14	sing	1.09Å	1.10Å
C16	H15	sing	1.09Å	1.10Å
N1	H	sing	0.97Å	1.00Å
N3	H16	sing	0.97Å	1.00Å
N2	H1	sing	0.97Å	1.00Å
C4	H2	sing	1.09Å	1.10Å
C7	H4	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C	C1	124.9°	121.7°
O	C	N3	121.0°	121.6°
C	C1	N	129.7°	132.7°
C	C1	C14	119.2°	119.7°
C1	C	N3	114.1°	116.7°
C1	N	N1	104.9°	110.3°
N	C1	C14	111.1°	107.6°
N	N1	C2	112.8°	109.9°
N	N1	H	123.6°	125.0°
N1	C2	C3	127.2°	126.8°
N1	C2	C14	106.2°	106.4°
C2	N1	H	123.6°	125.0°
C2	C3	N2	117.1°	120.0°
C2	C3	O1	120.2°	120.0°
C3	C2	C14	126.6°	126.8°
C3	N2	C4	121.0°	120.0°
N2	C3	O1	122.7°	120.0°
C3	N2	H1	119.5°	120.0°
N2	C4	C5	112.6°	109.5°
N2	C4	C12	110.2°	109.5°
C4	N2	H1	119.5°	120.0°
N2	C4	H2	108.4°	109.5°
C4	C5	C6	120.5°	119.9°
C4	C5	C11	121.2°	120.0°
C5	C4	C12	110.2°	109.5°
C5	C4	H2	107.7°	109.4°
C5	C6	C7	121.0°	120.0°
C6	C5	C11	118.2°	120.0°
C5	C6	H3	119.5°	120.0°
C6	C7	C8	120.7°	120.0°
C6	C7	H4	119.6°	120.0°
C7	C6	H3	119.5°	120.0°
C7	C8	C9	120.7°	120.0°
C7	C8	C10	118.4°	120.0°
C8	C7	H4	119.7°	120.0°
C8	C9	F	112.6°	109.5°
C8	C9	F1	112.4°	109.5°
C8	C9	F2	112.5°	109.5°
C9	C8	C10	120.9°	120.0°
F	C9	F1	106.6°	109.4°
F	C9	F2	106.3°	109.5°
F1	C9	F2	106.0°	109.5°
C8	C10	C11	120.7°	120.0°
C8	C10	H5	119.6°	120.0°
C10	C11	C5	121.0°	120.0°
C11	C10	H5	119.6°	120.0°
C10	C11	H6	119.5°	120.0°
C5	C11	H6	119.5°	120.0°
C4	C12	C13	113.4°	109.4°
C4	C12	H7	108.5°	109.5°
C4	C12	H8	108.5°	109.4°
C12	C4	H2	107.6°	109.4°
C13	C12	H7	108.5°	109.5°
C13	C12	H8	108.5°	109.5°
C12	C13	H10	109.5°	109.5°
C12	C13	H11	109.5°	109.5°
C12	C13	H9	109.5°	109.4°
C2	C14	C1	105.1°	105.8°
C2	C14	C15	130.6°	132.8°
C1	C14	C15	124.4°	121.5°
C14	C15	C16	108.4°	108.7°
C14	C15	H12	109.7°	109.6°
C14	C15	H13	109.7°	109.6°
C15	C16	N3	109.8°	113.2°
C16	C15	H12	109.7°	109.6°
C16	C15	H13	109.7°	109.7°
C15	C16	H14	109.4°	108.7°
C15	C16	H15	109.4°	108.8°
C16	N3	C	124.0°	123.1°
N3	C16	H14	109.4°	108.7°
N3	C16	H15	109.4°	108.7°
C16	N3	H16	118.0°	118.4°
C	N3	H16	118.0°	118.5°
H7	C12	H8	109.4°	109.5°
H10	C13	H11	109.5°	109.5°
H10	C13	H9	109.5°	109.4°
H11	C13	H9	109.4°	109.5°
H12	C15	H13	109.5°	109.6°
H14	C16	H15	109.4°	108.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C	C1	N3	179.5°	179.4°
O	C	C1	N	3.6°	12.1°
O	C	C1	C14	177.8°	167.3°
O	C	N3	C16	147.6°	171.4°
O	C	N3	H16	32.4°	8.3°
C	C1	N	C14	178.7°	179.4°
C	C1	N	N1	178.5°	179.6°
C	C1	C14	C2	178.8°	179.7°
C	C1	C14	C15	2.1°	0.6°
C1	C	N3	C16	31.9°	9.1°
C1	C	N3	H16	148.1°	171.1°
C1	N	N1	C2	0.2°	0.1°
N	C1	C14	C2	0.1°	0.2°
N	C1	C14	C15	179.1°	179.9°
N	C1	C	N3	176.9°	168.5°
C1	N	N1	H	179.8°	179.8°
N	N1	C2	H	180.0°	179.9°
N	N1	C2	C3	179.4°	179.9°
N	N1	C2	C14	0.2°	0.1°
N1	N	C1	C14	0.2°	0.2°
N1	C2	C3	C14	179.5°	179.9°
N1	C2	C3	N2	9.6°	0.1°
N1	C2	C3	O1	170.6°	179.9°
N1	C2	C14	C1	0.0°	0.2°
N1	C2	C14	C15	179.1°	179.8°
C2	C3	N2	O1	179.7°	180.0°
C2	C3	N2	C4	172.1°	180.0°
C3	C2	C14	C1	179.6°	179.9°
C3	C2	C14	C15	0.5°	0.3°
C3	C2	N1	H	0.6°	0.2°
C2	C3	N2	H1	7.9°	0.1°
C3	N2	C4	H1	180.0°	179.9°
C3	N2	C4	C5	101.0°	154.9°
C3	N2	C4	C12	135.5°	85.0°
N2	C3	C2	C14	169.9°	179.9°
C3	N2	C4	H2	18.0°	34.9°
N2	C4	C5	C12	123.5°	120.0°
N2	C4	C5	H2	119.5°	120.0°
N2	C4	C5	C6	71.0°	40.0°
N2	C4	C5	C11	111.3°	140.0°
N2	C4	C12	H2	118.0°	120.0°
N2	C4	C12	C13	74.7°	65.0°
C4	N2	C3	O1	7.6°	0.1°
N2	C4	C12	H7	45.9°	175.0°
N2	C4	C12	H8	164.7°	55.0°
C4	C5	C6	C11	177.7°	180.0°
C4	C5	C6	C7	176.7°	179.5°
C4	C5	C11	C10	176.7°	179.9°
C5	C4	C12	H2	117.1°	119.9°
C5	C4	C12	C13	160.5°	175.0°
C4	C5	C11	H6	3.3°	0.0°
C5	C4	C12	H7	78.9°	55.0°
C5	C4	C12	H8	39.9°	65.0°
C5	C4	N2	H1	79.0°	25.0°
C4	C5	C6	H3	3.3°	0.0°
C5	C6	C7	H3	180.0°	179.5°
C5	C6	C7	C8	0.1°	0.8°
C6	C5	C11	C10	1.0°	0.1°
C6	C5	C4	C12	165.5°	80.0°
C6	C5	C11	H6	179.0°	180.0°
C6	C5	C4	H2	48.5°	160.0°
C5	C6	C7	H4	179.9°	179.8°
C6	C7	C8	H4	180.0°	179.4°
C6	C7	C8	C9	177.3°	179.5°
C6	C7	C8	C10	0.9°	0.5°
C7	C6	C5	C11	1.0°	0.5°
C7	C8	C9	C10	178.1°	180.0°
C7	C8	C9	F	125.9°	150.0°
C7	C8	C9	F1	113.7°	30.0°
C7	C8	C9	F2	5.8°	90.0°
C7	C8	C10	C11	0.9°	0.0°
C7	C8	C10	H5	179.1°	179.7°
C8	C7	C6	H3	179.9°	179.8°
C8	C9	F	F1	123.7°	120.0°
C8	C9	F	F2	123.6°	120.0°
C8	C9	F1	F2	123.3°	120.0°
C9	C8	C10	C11	177.3°	180.0°
C9	C8	C10	H5	2.7°	0.3°
C9	C8	C7	H4	2.7°	0.0°
F	C9	F1	F2	112.9°	120.0°
F	C9	C8	C10	56.0°	30.0°
F1	C9	C8	C10	64.4°	150.0°
F2	C9	C8	C10	176.1°	90.0°
C8	C10	C11	H5	180.0°	179.7°
C8	C10	C11	C5	0.0°	0.3°
C8	C10	C11	H6	179.9°	179.8°
C10	C8	C7	H4	179.2°	179.9°
C10	C11	C5	H6	180.0°	179.9°
C11	C5	C4	C12	12.2°	100.0°
C5	C11	C10	H5	179.9°	180.0°
C11	C5	C4	H2	129.2°	20.0°
C11	C5	C6	H3	179.0°	180.0°
C4	C12	C13	H7	120.6°	120.0°
C4	C12	C13	H8	120.6°	120.0°
C4	C12	H7	H8	118.2°	119.9°
C4	C12	C13	H10	180.0°	60.1°
C4	C12	C13	H11	60.0°	60.0°
C4	C12	C13	H9	60.0°	180.0°
C12	C4	N2	H1	44.5°	95.1°
C13	C12	H7	H8	118.2°	120.1°
C12	C13	H10	H11	120.0°	120.1°
C12	C13	H10	H9	120.0°	119.9°
C12	C13	H11	H9	120.0°	119.9°
C13	C12	C4	H2	43.3°	55.0°
O1	C3	C2	C14	9.8°	0.1°
O1	C3	N2	H1	172.4°	180.0°
C2	C14	C1	C15	179.2°	179.7°
C2	C14	C15	C16	159.3°	151.4°
C2	C14	C15	H12	39.4°	88.8°
C2	C14	C15	H13	80.9°	31.5°
C14	C2	N1	H	179.8°	180.0°
C1	C14	C15	C16	19.7°	28.2°
C14	C1	C	N3	1.7°	12.2°
C1	C14	C15	H12	139.5°	91.6°
C1	C14	C15	H13	100.2°	148.1°
C14	C15	C16	H12	119.9°	119.7°
C14	C15	C16	H13	119.8°	119.8°
C14	C15	C16	N3	42.3°	46.2°
C14	C15	H12	H13	120.5°	120.3°
C14	C15	C16	H14	77.8°	167.1°
C14	C15	C16	H15	162.3°	74.8°
C15	C16	N3	H14	120.1°	120.9°
C15	C16	N3	H15	120.1°	121.0°
C15	C16	N3	C	54.8°	40.1°
C16	C15	H12	H13	120.5°	120.5°
C15	C16	H14	H15	119.8°	118.2°
C15	C16	N3	H16	125.2°	140.2°
C16	N3	C	H16	180.0°	179.7°
N3	C16	C15	H12	162.1°	73.6°
N3	C16	C15	H13	77.6°	166.0°
N3	C16	H14	H15	119.8°	118.2°
C	N3	C16	H14	65.3°	160.9°
C	N3	C16	H15	174.8°	80.9°
H5	C10	C11	H6	0.1°	0.1°
H7	C12	C13	H10	59.4°	59.9°
H7	C12	C13	H11	179.4°	NaN°
H7	C12	C13	H9	60.6°	60.0°
H7	C12	C4	H2	163.9°	65.0°
H8	C12	C13	H10	59.4°	180.0°
H8	C12	C13	H11	60.6°	59.9°
H8	C12	C13	H9	179.4°	60.0°
H8	C12	C4	H2	77.3°	175.1°
H10	C13	H11	H9	120.0°	120.0°
H12	C15	C16	H14	42.0°	47.3°
H12	C15	C16	H15	77.8°	165.5°
H13	C15	C16	H14	162.4°	73.1°
H13	C15	C16	H15	42.5°	45.1°
H14	C16	N3	H16	114.7°	19.3°
H15	C16	N3	H16	5.2°	98.8°
H1	N2	C4	H2	162.0°	145.0°
H4	C7	C6	H3	0.1°	0.3°

Release date:	2026-02-18
Definition date:	2026-02-08
Last modified:	2026-02-13
Release status:	REL
Processing site:	PDBC
Derived from:	9WP3