W1X

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C11	C12	doub	1.38Å	1.37Å	Aromatic
C11	C10	sing	1.39Å	1.39Å	Aromatic
O2	C1	doub	1.21Å	1.21Å
C12	C7	sing	1.40Å	1.40Å	Aromatic
N3	C10	sing	1.39Å	1.37Å
N1	C1	sing	1.34Å	1.38Å
N1	C5	sing	1.34Å	1.38Å
C1	C2	sing	1.51Å	1.52Å
C10	C9	doub	1.39Å	1.39Å	Aromatic
N2	C2	sing	1.47Å	1.45Å
N2	C6	sing	1.35Å	1.34Å
C5	O3	doub	1.21Å	1.22Å
C5	C4	sing	1.51Å	1.50Å
C3	C2	sing	1.53Å	1.52Å
C3	C4	sing	1.53Å	1.52Å
C7	C6	sing	1.48Å	1.50Å
C7	C8	doub	1.40Å	1.41Å	Aromatic
C6	O1	doub	1.22Å	1.23Å
C9	C8	sing	1.38Å	1.39Å	Aromatic
C8	C13	sing	1.51Å	1.50Å
F3	C13	sing	1.40Å	1.34Å
C13	F1	sing	1.40Å	1.33Å
C13	F2	sing	1.40Å	1.34Å
C4	H5	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
C3	H2	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
N2	H7	sing	0.97Å	1.00Å
N1	H6	sing	0.97Å	1.00Å
C11	H10	sing	1.08Å	1.08Å
C9	H8	sing	1.08Å	1.08Å
C2	H1	sing	1.09Å	1.10Å
C12	H11	sing	1.08Å	1.08Å
N3	HN3	sing	0.97Å	1.00Å
N3	HN31	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C12	C11	C10	120.6°	120.1°
C11	C12	C7	120.6°	119.9°
C12	C11	H10	119.7°	119.9°
C11	C12	H11	119.7°	120.1°
C11	C10	N3	120.7°	119.9°
C11	C10	C9	119.2°	120.1°
C10	C11	H10	119.7°	120.0°
O2	C1	N1	121.3°	119.3°
O2	C1	C2	122.7°	119.4°
C12	C7	C6	118.7°	120.1°
C12	C7	C8	119.3°	119.9°
C7	C12	H11	119.7°	120.0°
N3	C10	C9	120.1°	119.9°
C10	N3	HN3	109.5°	120.0°
C10	N3	HN31	109.5°	120.0°
C1	N1	C5	126.6°	122.6°
N1	C1	C2	116.0°	121.3°
C1	N1	H6	116.7°	118.8°
N1	C5	O3	120.2°	119.4°
N1	C5	C4	117.2°	121.2°
C5	N1	H6	116.7°	118.7°
C1	C2	N2	111.9°	109.6°
C1	C2	C3	110.1°	109.1°
C1	C2	H1	107.2°	109.6°
C10	C9	C8	121.2°	120.1°
C10	C9	H8	119.4°	120.0°
C2	N2	C6	120.7°	120.0°
N2	C2	C3	112.2°	109.5°
C2	N2	H7	119.6°	120.0°
N2	C2	H1	108.0°	109.6°
N2	C6	C7	118.5°	120.0°
N2	C6	O1	121.8°	120.0°
C6	N2	H7	119.6°	120.0°
O3	C5	C4	122.6°	119.4°
C5	C4	C3	113.9°	109.3°
C5	C4	H5	108.3°	109.5°
C5	C4	H4	108.3°	109.5°
C2	C3	C4	108.8°	108.6°
C2	C3	H2	109.7°	109.6°
C2	C3	H3	109.7°	109.7°
C3	C2	H1	107.2°	109.5°
C3	C4	H5	108.4°	109.5°
C3	C4	H4	108.3°	109.6°
C4	C3	H2	109.6°	109.5°
C4	C3	H3	109.6°	109.7°
C6	C7	C8	121.8°	120.1°
C7	C6	O1	119.6°	120.0°
C7	C8	C9	118.9°	119.9°
C7	C8	C13	122.4°	120.0°
C9	C8	C13	118.6°	120.0°
C8	C9	H8	119.4°	120.0°
C8	C13	F3	112.5°	109.5°
C8	C13	F1	112.9°	109.5°
C8	C13	F2	113.2°	109.5°
F3	C13	F1	105.8°	109.4°
F3	C13	F2	106.4°	109.5°
F1	C13	F2	105.4°	109.5°
H5	C4	H4	109.5°	109.5°
H2	C3	H3	109.4°	109.8°
HN3	N3	HN31	109.4°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C12	C11	C10	H10	180.0°	179.7°
C11	C12	C7	H11	180.0°	180.0°
C12	C11	C10	N3	179.8°	180.0°
C12	C11	C10	C9	0.2°	0.0°
C11	C12	C7	C6	177.9°	180.0°
C11	C12	C7	C8	2.9°	0.0°
C10	C11	C12	C7	1.1°	0.0°
C11	C10	N3	C9	179.6°	180.0°
C11	C10	C9	C8	0.3°	0.0°
C11	C10	C9	H8	179.7°	180.0°
C10	C11	C12	H11	178.9°	180.0°
C11	C10	N3	HN3	180.0°	0.0°
C11	C10	N3	HN31	60.0°	180.0°
O2	C1	N1	C2	178.8°	180.0°
O2	C1	N1	C5	176.8°	179.5°
O2	C1	C2	N2	18.5°	31.1°
O2	C1	C2	C3	144.0°	151.0°
O2	C1	N1	H6	3.2°	0.6°
O2	C1	C2	H1	99.8°	89.2°
C12	C7	C6	N2	44.7°	0.0°
C12	C7	C6	C8	174.9°	180.0°
C12	C7	C6	O1	132.0°	180.0°
C12	C7	C8	C9	3.3°	0.0°
C12	C7	C8	C13	179.8°	180.0°
C7	C12	C11	H10	178.9°	179.7°
N3	C10	C9	C8	179.4°	180.0°
N3	C10	C11	H10	0.2°	0.2°
N3	C10	C9	H8	0.6°	0.0°
C10	N3	HN3	HN31	120.0°	180.0°
C1	N1	C5	H6	180.0°	179.9°
N1	C1	C2	N2	162.7°	149.0°
C1	N1	C5	O3	174.4°	179.5°
C1	N1	C5	C4	5.4°	0.5°
N1	C1	C2	C3	37.1°	29.0°
N1	C1	C2	H1	79.1°	90.8°
C5	N1	C1	C2	4.4°	0.5°
N1	C5	O3	C4	179.8°	180.0°
N1	C5	C4	C3	18.8°	29.1°
N1	C5	C4	H5	139.5°	90.8°
N1	C5	C4	H4	101.8°	149.1°
C1	C2	N2	C3	124.4°	119.7°
C1	C2	N2	H1	117.7°	120.2°
C1	C2	N2	C6	121.6°	85.3°
C1	C2	C3	H1	116.2°	119.9°
C1	C2	C3	C4	58.8°	55.5°
C1	C2	C3	H2	178.7°	64.1°
C1	C2	C3	H3	61.1°	175.3°
C1	C2	N2	H7	58.4°	94.6°
C2	C1	N1	H6	175.7°	179.4°
C10	C9	C8	C7	2.0°	0.0°
C10	C9	C8	H8	180.0°	180.0°
C10	C9	C8	C13	179.0°	180.0°
C9	C10	C11	H10	179.8°	179.7°
C9	C10	N3	HN3	0.4°	180.0°
C9	C10	N3	HN31	119.6°	0.0°
C2	N2	C6	H7	180.0°	179.9°
N2	C2	C3	H1	118.4°	120.1°
N2	C2	C3	C4	175.8°	175.5°
C2	N2	C6	C7	178.4°	180.0°
C2	N2	C6	O1	4.9°	0.0°
N2	C2	C3	H2	55.9°	55.9°
N2	C2	C3	H3	64.3°	64.7°
C6	N2	C2	C3	114.1°	155.0°
N2	C6	C7	O1	176.7°	180.0°
N2	C6	C7	C8	140.4°	180.0°
C6	N2	C2	H1	3.9°	34.9°
O3	C5	C4	C3	161.4°	150.9°
O3	C5	C4	H5	40.7°	89.2°
O3	C5	C4	H4	78.0°	30.9°
O3	C5	N1	H6	5.6°	0.6°
C5	C4	C3	C2	50.4°	55.6°
C5	C4	C3	H5	120.7°	119.9°
C5	C4	C3	H4	120.6°	120.0°
C5	C4	H5	H4	117.9°	120.1°
C5	C4	C3	H2	170.3°	64.1°
C5	C4	C3	H3	69.5°	175.4°
C4	C5	N1	H6	174.6°	179.4°
C2	C3	C4	H2	119.9°	119.7°
C2	C3	C4	H3	119.9°	119.8°
C2	C3	C4	H5	171.0°	64.3°
C2	C3	C4	H4	70.3°	175.6°
C2	C3	H2	H3	120.3°	120.5°
C3	C2	N2	H7	65.9°	25.1°
C3	C4	H5	H4	118.0°	120.1°
C4	C3	H2	H3	120.3°	120.5°
C4	C3	C2	H1	57.4°	64.4°
C6	C7	C8	C9	178.1°	180.0°
C6	C7	C8	C13	5.0°	0.0°
C7	C6	N2	H7	1.6°	0.0°
C6	C7	C12	H11	2.1°	0.0°
C8	C7	C6	O1	42.8°	0.0°
C7	C8	C9	C13	177.0°	180.0°
C7	C8	C13	F3	47.2°	60.0°
C7	C8	C13	F1	166.9°	179.9°
C7	C8	C13	F2	73.5°	60.1°
C7	C8	C9	H8	178.0°	180.0°
C8	C7	C12	H11	177.1°	180.0°
O1	C6	N2	H7	175.1°	179.9°
C9	C8	C13	F3	129.7°	120.0°
C9	C8	C13	F1	10.0°	0.0°
C9	C8	C13	F2	109.6°	120.0°
C8	C13	F3	F1	123.7°	120.0°
C8	C13	F3	F2	124.5°	120.0°
C8	C13	F1	F2	124.1°	120.0°
C13	C8	C9	H8	1.0°	0.1°
F3	C13	F1	F2	112.5°	120.0°
H5	C4	C3	H2	69.0°	176.0°
H5	C4	C3	H3	51.1°	55.5°
H4	C4	C3	H2	49.7°	55.9°
H4	C4	C3	H3	169.8°	64.6°
H2	C3	C2	H1	62.5°	176.0°
H3	C3	C2	H1	177.3°	55.4°
H7	N2	C2	H1	176.1°	145.2°
H10	C11	C12	H11	1.1°	0.3°

Release date:	2023-11-15
Definition date:	2023-04-24
Last modified:	2023-11-10
Release status:	REL
Processing site:	PDBE
Derived from:	8OU5