LWN

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	O	sing	1.45Å	1.45Å
O1	C1	doub	1.21Å	1.19Å
O	C1	sing	1.34Å	1.34Å
C1	C2	sing	1.51Å	1.51Å
C2	N	sing	1.47Å	1.44Å
N	C3	sing	1.38Å	1.34Å
C3	C7	doub	1.41Å	1.40Å	Aromatic
C3	N1	sing	1.33Å	1.34Å	Aromatic
C6	C7	sing	1.41Å	1.41Å	Aromatic
C6	N4	doub	1.30Å	1.31Å	Aromatic
C7	C5	sing	1.41Å	1.39Å	Aromatic
N1	C4	doub	1.33Å	1.35Å	Aromatic
C11	C10	doub	1.38Å	1.40Å	Aromatic
C11	C12	sing	1.38Å	1.37Å	Aromatic
C10	C9	sing	1.39Å	1.40Å	Aromatic
N4	N3	sing	1.40Å	1.37Å	Aromatic
C4	N2	sing	1.32Å	1.35Å	Aromatic
C4	N5	sing	1.38Å	1.37Å
C5	N3	sing	1.36Å	1.35Å	Aromatic
C5	N2	doub	1.33Å	1.34Å	Aromatic
C12	F1	sing	1.35Å	1.33Å
C12	C13	doub	1.39Å	1.37Å	Aromatic
C9	N5	sing	1.40Å	1.41Å
C9	C14	doub	1.39Å	1.38Å	Aromatic
N3	C8	sing	1.47Å	1.46Å
C13	C14	sing	1.38Å	1.37Å	Aromatic
C13	F	sing	1.35Å	1.33Å
C14	H1	sing	1.08Å	1.08Å
C6	H2	sing	1.08Å	1.08Å
C11	H3	sing	1.08Å	1.08Å
C8	H4	sing	1.09Å	1.10Å
C8	H5	sing	1.09Å	1.10Å
C8	H6	sing	1.09Å	1.10Å
C10	H7	sing	1.08Å	1.08Å
N5	H8	sing	0.97Å	1.00Å
N	H9	sing	0.97Å	1.00Å
C2	H10	sing	1.09Å	1.10Å
C2	H11	sing	1.09Å	1.10Å
C	H12	sing	1.09Å	1.10Å
C	H13	sing	1.09Å	1.10Å
C	H14	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	O	C1	118.0°	117.0°
O	C	H12	109.5°	109.5°
O	C	H13	109.5°	109.4°
O	C	H14	109.5°	109.5°
O1	C1	O	124.7°	120.0°
O1	C1	C2	126.0°	120.0°
O	C1	C2	109.4°	120.0°
C1	C2	N	117.0°	109.5°
C1	C2	H10	107.6°	109.5°
C1	C2	H11	107.6°	109.5°
C2	N	C3	123.8°	120.0°
C2	N	H9	105.8°	120.0°
N	C2	H10	107.6°	109.5°
N	C2	H11	107.6°	109.5°
N	C3	C7	118.8°	120.7°
N	C3	N1	119.6°	120.8°
C3	N	H9	105.8°	120.1°
C7	C3	N1	121.5°	118.5°
C3	C7	C6	141.1°	134.6°
C3	C7	C5	114.4°	118.3°
C3	N1	C4	118.0°	121.1°
C7	C6	N4	111.3°	108.5°
C6	C7	C5	104.5°	107.0°
C7	C6	H2	124.4°	125.8°
C6	N4	N3	106.1°	109.7°
N4	C6	H2	124.3°	125.8°
C7	C5	N3	107.1°	106.5°
C7	C5	N2	126.4°	118.9°
N1	C4	N2	126.3°	122.4°
N1	C4	N5	116.9°	118.8°
C10	C11	C12	118.5°	120.1°
C11	C10	C9	120.5°	120.0°
C10	C11	H3	120.7°	120.0°
C11	C10	H7	119.7°	120.0°
C11	C12	F1	120.7°	120.0°
C11	C12	C13	120.8°	120.1°
C12	C11	H3	120.7°	119.9°
C10	C9	N5	123.7°	120.0°
C10	C9	C14	119.7°	119.9°
C9	C10	H7	119.8°	120.0°
N4	N3	C5	111.0°	108.2°
N4	N3	C8	117.6°	125.9°
N2	C4	N5	116.5°	118.8°
C4	N2	C5	113.3°	120.7°
C4	N5	C9	132.3°	120.0°
C4	N5	H8	113.9°	120.0°
N3	C5	N2	126.5°	134.5°
C5	N3	C8	131.4°	125.8°
F1	C12	C13	118.3°	119.9°
C12	C13	C14	121.6°	120.0°
C12	C13	F	118.4°	120.0°
N5	C9	C14	116.6°	120.0°
C9	N5	H8	113.8°	120.0°
C9	C14	C13	118.9°	119.9°
C9	C14	H1	120.6°	120.0°
N3	C8	H4	109.5°	109.5°
N3	C8	H5	109.4°	109.4°
N3	C8	H6	109.5°	109.5°
C14	C13	F	119.9°	120.0°
C13	C14	H1	120.6°	120.0°
H4	C8	H5	109.5°	109.5°
H4	C8	H6	109.4°	109.5°
H5	C8	H6	109.5°	109.4°
H10	C2	H11	109.4°	109.5°
H12	C	H13	109.5°	109.5°
H12	C	H14	109.4°	109.5°
H13	C	H14	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	O	C1	O1	1.2°	0.0°
C	O	C1	C2	178.6°	180.0°
O	C	H12	H13	120.0°	119.9°
O	C	H12	H14	120.0°	120.0°
O	C	H13	H14	120.0°	120.0°
O1	C1	O	C2	179.8°	180.0°
O1	C1	C2	N	30.5°	0.1°
O1	C1	C2	H10	151.6°	120.0°
O1	C1	C2	H11	90.6°	120.0°
O	C1	C2	N	149.8°	180.0°
O	C1	C2	H10	28.6°	60.0°
O	C1	C2	H11	89.1°	60.0°
C1	O	C	H12	180.0°	60.0°
C1	O	C	H13	60.0°	60.0°
C1	O	C	H14	60.0°	180.0°
C1	C2	N	H10	121.1°	120.0°
C1	C2	N	H11	121.1°	120.0°
C1	C2	N	C3	57.7°	180.0°
C1	C2	N	H9	179.6°	0.1°
C1	C2	H10	H11	116.6°	120.0°
C2	N	C3	H9	122.0°	179.9°
C2	N	C3	C7	173.1°	180.0°
C2	N	C3	N1	9.3°	0.3°
N	C2	H10	H11	116.6°	120.0°
N	C3	C7	N1	177.6°	179.7°
N	C3	C7	C6	0.6°	0.1°
N	C3	C7	C5	177.8°	179.9°
N	C3	N1	C4	179.1°	179.7°
C3	N	C2	H10	63.5°	60.0°
C3	N	C2	H11	178.8°	60.1°
C3	C7	C6	C5	177.4°	179.9°
C3	C7	C6	N4	178.1°	179.4°
C7	C3	N1	C4	1.6°	0.0°
C3	C7	C5	N3	178.1°	179.9°
C3	C7	C5	N2	1.3°	0.4°
C3	C7	C6	H2	1.9°	0.0°
C7	C3	N	H9	65.0°	0.0°
N1	C3	C7	C6	177.0°	179.9°
N1	C3	C7	C5	0.3°	0.2°
C3	N1	C4	N2	1.6°	0.0°
C3	N1	C4	N5	174.6°	179.8°
N1	C3	N	H9	112.7°	179.7°
C7	C6	N4	H2	180.0°	179.4°
C7	C6	N4	N3	1.1°	0.8°
C6	C7	C5	N3	0.1°	0.0°
C6	C7	C5	N2	179.5°	179.6°
N4	C6	C7	C5	0.7°	0.5°
C6	N4	N3	C5	1.2°	0.8°
C6	N4	N3	C8	176.8°	179.3°
C7	C5	N3	N4	0.8°	0.4°
C7	C5	N2	C4	1.3°	0.4°
C7	C5	N3	N2	179.4°	179.6°
C7	C5	N3	C8	176.9°	179.6°
C5	C7	C6	H2	179.4°	179.9°
N1	C4	N2	N5	173.0°	179.8°
N1	C4	N2	C5	0.2°	0.2°
N1	C4	N5	C9	6.7°	5.9°
N1	C4	N5	H8	173.3°	174.1°
C10	C11	C12	H3	180.0°	179.8°
C11	C10	C9	H7	180.0°	179.9°
C10	C11	C12	F1	171.9°	180.0°
C10	C11	C12	C13	2.1°	0.2°
C11	C10	C9	N5	176.4°	180.0°
C11	C10	C9	C14	0.5°	0.1°
C12	C11	C10	C9	1.1°	0.2°
C11	C12	F1	C13	174.1°	179.8°
C11	C12	C13	C14	1.4°	0.1°
C11	C12	C13	F	179.9°	179.9°
C12	C11	C10	H7	178.9°	179.7°
C10	C9	N5	C4	6.7°	33.6°
C10	C9	N5	C14	177.0°	179.9°
C10	C9	C14	C13	1.2°	0.4°
C10	C9	C14	H1	178.8°	179.9°
C9	C10	C11	H3	178.9°	180.0°
C10	C9	N5	H8	173.3°	146.4°
N4	N3	C5	C8	177.7°	179.9°
N4	N3	C5	N2	179.8°	180.0°
N3	N4	C6	H2	178.9°	179.8°
N4	N3	C8	H4	0.0°	89.9°
N4	N3	C8	H5	120.0°	30.1°
N4	N3	C8	H6	120.0°	150.0°
C4	N2	C5	N3	178.0°	180.0°
N2	C4	N5	C9	167.0°	174.4°
N2	C4	N5	H8	13.0°	5.7°
N5	C4	N2	C5	173.3°	180.0°
C4	N5	C9	H8	180.0°	180.0°
C4	N5	C9	C14	170.3°	146.3°
C5	N3	C8	H4	177.5°	90.0°
C5	N3	C8	H5	62.4°	150.0°
C5	N3	C8	H6	57.5°	30.1°
N2	C5	N3	C8	2.5°	0.0°
F1	C12	C13	C14	172.7°	179.7°
F1	C12	C13	F	5.7°	0.3°
F1	C12	C11	H3	8.1°	0.2°
C12	C13	C14	C9	0.3°	0.4°
C12	C13	C14	F	178.4°	180.0°
C12	C13	C14	H1	179.8°	179.9°
C13	C12	C11	H3	177.9°	180.0°
N5	C9	C14	C13	175.9°	179.7°
N5	C9	C14	H1	4.1°	0.1°
N5	C9	C10	H7	3.6°	0.1°
C9	C14	C13	H1	180.0°	179.6°
C9	C14	C13	F	178.2°	179.6°
C14	C9	C10	H7	179.5°	180.0°
C14	C9	N5	H8	9.7°	33.7°
N3	C8	H4	H5	120.0°	120.0°
N3	C8	H4	H6	120.0°	120.1°
N3	C8	H5	H6	120.0°	120.0°
F	C13	C14	H1	1.8°	0.1°
H3	C11	C10	H7	1.1°	0.1°
H4	C8	H5	H6	120.0°	120.0°
H9	N	C2	H10	58.5°	119.9°
H9	N	C2	H11	59.2°	120.0°
H12	C	H13	H14	120.0°	120.0°

Release date:	2020-08-05
Definition date:	2019-09-24
Last modified:	2020-07-31
Release status:	REL
Processing site:	PDBE
Derived from:	6SWX