C1W

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL1	C7	sing	1.74Å	1.74Å
C8	C7	doub	1.38Å	1.38Å	Aromatic
C8	N1	sing	1.33Å	1.34Å	Aromatic
C7	C6	sing	1.40Å	1.40Å	Aromatic
N1	C9	doub	1.33Å	1.34Å	Aromatic
C9	N3	sing	1.39Å	1.37Å
C9	N2	sing	1.33Å	1.34Å	Aromatic
C6	N2	doub	1.33Å	1.34Å	Aromatic
C6	N	sing	1.39Å	1.37Å
N3	C10	sing	1.39Å	1.41Å
N	C5	sing	1.40Å	1.41Å
C10	C11	doub	1.39Å	1.39Å	Aromatic
C10	C15	sing	1.39Å	1.39Å	Aromatic
C5	C	doub	1.39Å	1.39Å	Aromatic
C5	C4	sing	1.39Å	1.39Å	Aromatic
C11	C12	sing	1.38Å	1.39Å	Aromatic
C	C1	sing	1.38Å	1.39Å	Aromatic
C15	C14	doub	1.38Å	1.38Å	Aromatic
C4	C3	doub	1.38Å	1.38Å	Aromatic
C12	C13	doub	1.40Å	1.40Å	Aromatic
C1	C2	doub	1.39Å	1.38Å	Aromatic
C14	C13	sing	1.40Å	1.40Å	Aromatic
C14	CL	sing	1.74Å	1.73Å
C13	C16	sing	1.47Å	1.50Å
C3	C2	sing	1.38Å	1.37Å	Aromatic
C2	F	sing	1.35Å	1.36Å
C16	O	doub	1.22Å	1.23Å
C16	O1	sing	1.35Å	1.31Å
C1	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
C8	H5	sing	1.08Å	1.08Å
C11	H7	sing	1.08Å	1.08Å
C12	H8	sing	1.08Å	1.08Å
C15	H9	sing	1.08Å	1.08Å
C4	H3	sing	1.08Å	1.08Å
C	H	sing	1.08Å	1.08Å
N	H4	sing	0.97Å	1.00Å
N3	H6	sing	0.97Å	1.00Å
O1	H10	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL1	C7	C8	119.8°	120.7°
CL1	C7	C6	122.6°	120.7°
C7	C8	N1	122.6°	119.2°
C8	C7	C6	117.5°	118.5°
C7	C8	H5	118.7°	120.4°
C8	N1	C9	115.6°	121.0°
N1	C8	H5	118.7°	120.4°
C7	C6	N2	120.4°	119.0°
C7	C6	N	121.1°	120.5°
N1	C9	N3	116.4°	119.2°
N1	C9	N2	126.3°	121.6°
N3	C9	N2	117.2°	119.2°
C9	N3	C10	129.8°	120.0°
C9	N3	H6	115.1°	120.0°
C9	N2	C6	117.5°	120.6°
N2	C6	N	118.4°	120.5°
C6	N	C5	129.7°	120.0°
C6	N	H4	115.2°	120.0°
N3	C10	C11	121.5°	119.9°
N3	C10	C15	118.9°	119.9°
C10	N3	H6	115.1°	120.0°
N	C5	C	120.5°	120.0°
N	C5	C4	120.1°	120.1°
C5	N	H4	115.2°	120.0°
C11	C10	C15	119.5°	120.1°
C10	C11	C12	120.1°	120.2°
C10	C11	H7	119.9°	119.9°
C10	C15	C14	119.8°	120.1°
C10	C15	H9	120.1°	120.0°
C	C5	C4	119.4°	119.9°
C5	C	C1	120.4°	119.9°
C5	C	H	119.8°	120.0°
C5	C4	C3	120.6°	120.0°
C5	C4	H3	119.7°	120.0°
C11	C12	C13	121.2°	119.9°
C12	C11	H7	119.9°	119.9°
C11	C12	H8	119.4°	120.1°
C	C1	C2	118.3°	120.1°
C	C1	H1	120.9°	120.0°
C1	C	H	119.8°	120.1°
C15	C14	C13	121.6°	119.9°
C15	C14	CL	117.2°	120.1°
C14	C15	H9	120.1°	119.9°
C4	C3	C2	118.4°	120.0°
C4	C3	H2	120.8°	120.0°
C3	C4	H3	119.7°	120.0°
C12	C13	C14	117.7°	119.8°
C12	C13	C16	118.0°	120.1°
C13	C12	H8	119.4°	120.0°
C1	C2	C3	122.9°	120.1°
C1	C2	F	118.9°	119.9°
C2	C1	H1	120.8°	120.0°
C13	C14	CL	121.2°	120.1°
C14	C13	C16	124.2°	120.1°
C13	C16	O	121.7°	120.0°
C13	C16	O1	115.4°	120.0°
C3	C2	F	118.2°	120.0°
C2	C3	H2	120.8°	120.0°
O	C16	O1	122.9°	120.0°
C16	O1	H10	109.5°	117.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL1	C7	C8	C6	177.3°	179.7°
CL1	C7	C8	N1	179.5°	179.8°
CL1	C7	C6	N2	177.8°	179.8°
CL1	C7	C6	N	0.3°	0.3°
CL1	C7	C8	H5	0.5°	0.3°
C7	C8	N1	H5	180.0°	180.0°
C7	C8	N1	C9	3.0°	0.0°
C8	C7	C6	N2	0.6°	0.0°
C8	C7	C6	N	177.5°	180.0°
N1	C8	C7	C6	2.3°	0.1°
C8	N1	C9	N3	179.0°	180.0°
C8	N1	C9	N2	2.2°	0.0°
C7	C6	N2	C9	0.2°	0.0°
C7	C6	N2	N	178.1°	179.9°
C7	C6	N	C5	175.6°	174.4°
C6	C7	C8	H5	177.7°	180.0°
C7	C6	N	H4	4.4°	5.5°
N1	C9	N3	N2	178.9°	180.0°
N1	C9	N2	C6	0.7°	0.0°
N1	C9	N3	C10	179.4°	4.9°
C9	N1	C8	H5	177.0°	180.0°
N1	C9	N3	H6	0.6°	175.2°
N3	C9	N2	C6	179.5°	180.0°
C9	N3	C10	H6	180.0°	179.9°
C9	N3	C10	C11	136.1°	34.0°
C9	N3	C10	C15	45.9°	145.8°
C9	N2	C6	N	178.4°	180.0°
N2	C9	N3	C10	1.7°	175.1°
N2	C9	N3	H6	178.3°	4.8°
N2	C6	N	C5	2.5°	5.6°
N2	C6	N	H4	177.5°	174.5°
C6	N	C5	H4	180.0°	179.9°
C6	N	C5	C	130.4°	147.3°
C6	N	C5	C4	48.6°	33.2°
N3	C10	C11	C15	178.0°	179.8°
N3	C10	C11	C12	179.2°	179.7°
N3	C10	C15	C14	179.5°	179.7°
N3	C10	C11	H7	0.9°	0.3°
N3	C10	C15	H9	0.5°	0.2°
N	C5	C	C4	179.0°	179.5°
N	C5	C	C1	178.5°	180.0°
N	C5	C4	C3	178.1°	179.7°
N	C5	C4	H3	1.9°	0.2°
N	C5	C	H	1.5°	0.5°
C10	C11	C12	H7	180.0°	180.0°
C11	C10	C15	C14	2.4°	0.1°
C10	C11	C12	C13	0.5°	0.0°
C10	C11	C12	H8	179.5°	179.9°
C11	C10	C15	H9	177.6°	180.0°
C11	C10	N3	H6	43.9°	146.0°
C15	C10	C11	C12	1.1°	0.0°
C10	C15	C14	H9	180.0°	179.9°
C10	C15	C14	C13	2.1°	0.0°
C10	C15	C14	CL	179.9°	180.0°
C15	C10	C11	H7	178.9°	180.0°
C15	C10	N3	H6	134.1°	34.3°
C5	C	C1	H	180.0°	179.4°
C	C5	C4	C3	2.9°	0.3°
C5	C	C1	C2	1.6°	0.6°
C5	C	C1	H1	178.4°	179.8°
C	C5	C4	H3	177.1°	179.7°
C	C5	N	H4	49.6°	32.8°
C4	C5	C	C1	2.5°	0.6°
C5	C4	C3	H3	180.0°	180.0°
C5	C4	C3	C2	2.3°	0.0°
C5	C4	C3	H2	177.7°	180.0°
C4	C5	C	H	177.4°	180.0°
C4	C5	N	H4	131.4°	146.7°
C11	C12	C13	H8	180.0°	179.9°
C11	C12	C13	C14	0.8°	0.0°
C11	C12	C13	C16	179.1°	180.0°
C	C1	C2	H1	180.0°	179.6°
C	C1	C2	C3	1.1°	0.3°
C	C1	C2	F	178.9°	179.7°
C15	C14	C13	C12	0.5°	0.0°
C15	C14	C13	CL	178.0°	180.0°
C15	C14	C13	C16	177.7°	180.0°
C4	C3	C2	C1	1.4°	0.0°
C4	C3	C2	H2	180.0°	179.9°
C4	C3	C2	F	179.3°	180.0°
C12	C13	C14	C16	178.1°	180.0°
C12	C13	C14	CL	178.4°	180.0°
C12	C13	C16	O	37.0°	180.0°
C12	C13	C16	O1	143.2°	0.0°
C13	C12	C11	H7	179.5°	180.0°
C1	C2	C3	F	177.8°	180.0°
C1	C2	C3	H2	178.6°	179.9°
C2	C1	C	H	178.4°	180.0°
C14	C13	C16	O	141.1°	0.0°
C14	C13	C16	O1	38.6°	180.0°
C14	C13	C12	H8	179.2°	180.0°
C13	C14	C15	H9	177.9°	179.9°
CL	C14	C13	C16	0.3°	0.0°
CL	C14	C15	H9	0.1°	0.1°
C13	C16	O	O1	179.7°	180.0°
C16	C13	C12	H8	1.0°	0.1°
C13	C16	O1	H10	179.7°	180.0°
C3	C2	C1	H1	178.9°	179.9°
C2	C3	C4	H3	177.7°	180.0°
F	C2	C1	H1	1.1°	0.1°
F	C2	C3	H2	0.8°	0.0°
O	C16	O1	H10	0.0°	0.1°
H1	C1	C	H	1.6°	0.4°
H2	C3	C4	H3	2.3°	0.1°
H7	C11	C12	H8	0.5°	0.1°

Release date:	2018-10-24
Definition date:	2017-11-04
Last modified:	2018-10-19
Release status:	REL
Processing site:	RCSB
Derived from:	6EW7