31W

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C19	C20	doub	1.38Å	1.39Å	Aromatic
C19	C17	sing	1.39Å	1.39Å	Aromatic
C20	C14	sing	1.39Å	1.39Å	Aromatic
F2	C18	sing	1.40Å	1.32Å
C2	C1	sing	1.53Å	1.49Å
C2	C3	sing	1.53Å	1.50Å
C1	C3	sing	1.53Å	1.49Å
C1	N	sing	1.47Å	1.48Å
C17	O	sing	1.36Å	1.41Å
C17	C16	doub	1.39Å	1.39Å	Aromatic
C14	N2	sing	1.40Å	1.42Å
C14	C15	doub	1.39Å	1.39Å	Aromatic
O	C18	sing	1.43Å	1.34Å
N2	C	sing	1.35Å	1.36Å
C18	F	sing	1.40Å	1.32Å
C18	F1	sing	1.40Å	1.32Å
N	C	sing	1.35Å	1.40Å
N	C4	sing	1.47Å	1.47Å
C	O1	doub	1.22Å	1.22Å
C16	C15	sing	1.38Å	1.39Å	Aromatic
C4	C5	sing	1.51Å	1.51Å
C5	C13	doub	1.38Å	1.39Å	Aromatic
C5	C6	sing	1.38Å	1.39Å	Aromatic
C13	C12	sing	1.38Å	1.39Å	Aromatic
C6	C7	doub	1.39Å	1.39Å	Aromatic
C12	C11	doub	1.38Å	1.39Å	Aromatic
C7	C11	sing	1.40Å	1.40Å	Aromatic
C7	C8	sing	1.48Å	1.48Å
S	C8	sing	1.76Å	1.73Å	Aromatic
S	C10	sing	1.76Å	1.70Å	Aromatic
C8	N1	doub	1.30Å	1.30Å	Aromatic
C10	C9	doub	1.34Å	1.34Å	Aromatic
N1	C9	sing	1.31Å	1.38Å	Aromatic
C2	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C9	H5	sing	1.08Å	1.08Å
C10	H6	sing	1.08Å	1.08Å
C11	H7	sing	1.08Å	1.08Å
C12	H8	sing	1.08Å	1.08Å
C13	H9	sing	1.08Å	1.08Å
C15	H10	sing	1.08Å	1.08Å
C20	H11	sing	1.08Å	1.08Å
N2	H12	sing	0.97Å	1.00Å
C19	H13	sing	1.08Å	1.08Å
C16	H14	sing	1.08Å	1.08Å
C1	H15	sing	1.09Å	1.10Å
C4	H16	sing	1.09Å	1.10Å
C4	H17	sing	1.09Å	1.10Å
C6	H18	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C20	C19	C17	119.9°	120.0°
C19	C20	C14	120.4°	120.0°
C19	C20	H11	119.8°	119.9°
C20	C19	H13	120.1°	120.0°
C19	C17	O	122.7°	120.0°
C19	C17	C16	120.1°	120.1°
C17	C19	H13	120.1°	120.0°
C20	C14	N2	121.5°	120.0°
C20	C14	C15	119.2°	120.0°
C14	C20	H11	119.8°	120.0°
F2	C18	O	112.6°	109.5°
F2	C18	F	105.8°	109.5°
F2	C18	F1	107.6°	109.5°
C1	C2	C3	59.8°	60.0°
C2	C1	C3	60.3°	60.0°
C2	C1	N	119.0°	117.5°
C1	C2	H1	120.0°	117.5°
C1	C2	H2	120.0°	117.5°
C2	C1	H15	115.5°	117.5°
C2	C3	C1	59.9°	60.0°
C3	C2	H1	120.0°	117.5°
C3	C2	H2	120.0°	117.5°
C2	C3	H3	120.0°	117.5°
C2	C3	H4	120.0°	117.5°
C3	C1	N	119.7°	117.5°
C1	C3	H3	120.0°	117.5°
C1	C3	H4	120.0°	117.5°
C3	C1	H15	115.5°	117.5°
C1	N	C	117.8°	120.1°
C1	N	C4	123.0°	120.0°
N	C1	H15	115.6°	115.5°
O	C17	C16	117.2°	119.9°
C17	O	C18	118.3°	117.0°
C17	C16	C15	119.8°	120.0°
C17	C16	H14	120.1°	120.0°
N2	C14	C15	119.2°	120.0°
C14	N2	C	125.7°	120.0°
C14	N2	H12	117.1°	120.0°
C14	C15	C16	120.6°	120.0°
C14	C15	H10	119.7°	120.1°
O	C18	F	111.6°	109.5°
O	C18	F1	112.4°	109.4°
N2	C	N	116.9°	120.0°
N2	C	O1	122.4°	120.0°
C	N2	H12	117.1°	120.0°
F	C18	F1	106.2°	109.5°
C	N	C4	119.2°	120.0°
N	C	O1	120.7°	120.1°
N	C4	C5	115.4°	109.4°
N	C4	H16	108.0°	109.4°
N	C4	H17	108.0°	109.5°
C16	C15	H10	119.7°	119.9°
C15	C16	H14	120.1°	120.0°
C4	C5	C13	121.6°	119.9°
C4	C5	C6	119.5°	119.9°
C5	C4	H16	108.0°	109.5°
C5	C4	H17	108.0°	109.5°
C13	C5	C6	118.7°	120.1°
C5	C13	C12	120.8°	120.3°
C5	C13	H9	119.6°	119.9°
C5	C6	C7	121.0°	119.9°
C5	C6	H18	119.5°	120.1°
C13	C12	C11	120.1°	120.2°
C13	C12	H8	119.9°	120.0°
C12	C13	H9	119.6°	119.8°
C6	C7	C11	119.3°	119.7°
C6	C7	C8	119.8°	120.2°
C7	C6	H18	119.5°	120.0°
C12	C11	C7	120.1°	119.8°
C12	C11	H7	120.0°	120.1°
C11	C12	H8	120.0°	119.9°
C11	C7	C8	120.9°	120.1°
C7	C11	H7	119.9°	120.1°
C7	C8	S	121.3°	125.5°
C7	C8	N1	124.3°	125.5°
C8	S	C10	89.3°	89.9°
S	C8	N1	114.4°	109.0°
S	C10	C9	110.2°	108.2°
S	C10	H6	124.9°	125.9°
C8	N1	C9	109.9°	117.0°
C10	C9	N1	116.2°	115.8°
C10	C9	H5	121.9°	122.1°
C9	C10	H6	124.9°	125.9°
N1	C9	H5	121.9°	122.1°
H1	C2	H2	109.5°	115.6°
H3	C3	H4	109.5°	115.6°
H16	C4	H17	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C20	C19	C17	H13	180.0°	179.8°
C19	C20	C14	H11	180.0°	180.0°
C20	C19	C17	O	178.3°	180.0°
C20	C19	C17	C16	1.1°	0.2°
C19	C20	C14	N2	175.9°	180.0°
C19	C20	C14	C15	1.7°	0.0°
C17	C19	C20	C14	0.4°	0.2°
C19	C17	O	C16	179.4°	179.8°
C19	C17	O	C18	82.0°	180.0°
C19	C17	C16	C15	1.2°	0.0°
C17	C19	C20	H11	179.6°	179.8°
C19	C17	C16	H14	178.8°	180.0°
C20	C14	N2	C15	177.6°	180.0°
C20	C14	N2	C	122.6°	155.9°
C20	C14	C15	C16	1.5°	0.2°
C20	C14	C15	H10	178.5°	180.0°
C20	C14	N2	H12	57.5°	24.1°
C14	C20	C19	H13	179.6°	179.9°
F2	C18	O	C17	66.1°	180.0°
F2	C18	O	F	118.9°	120.0°
F2	C18	O	F1	121.8°	120.0°
F2	C18	F	F1	114.3°	120.0°
C1	C2	C3	H1	109.4°	107.5°
C1	C2	C3	H2	109.4°	107.5°
C2	C1	C3	N	108.5°	107.5°
C2	C1	C3	H15	106.1°	107.5°
C2	C1	N	H15	144.3°	145.7°
C2	C1	N	C	136.6°	108.6°
C2	C1	N	C4	41.4°	71.4°
C1	C2	H1	H2	144.8°	145.7°
C1	C2	C3	H3	109.4°	107.5°
C1	C2	C3	H4	109.4°	107.5°
C3	C2	H1	H2	144.8°	145.7°
C2	C3	H3	H4	144.8°	145.7°
C3	C1	N	H15	145.4°	145.7°
C3	C1	N	C	153.0°	177.2°
C3	C1	N	C4	29.0°	2.8°
C1	C3	H3	H4	144.8°	145.8°
C1	N	C	N2	6.1°	6.2°
C1	N	C	C4	178.1°	180.0°
C1	N	C	O1	174.2°	173.8°
C1	N	C4	C5	87.5°	90.0°
N	C1	C2	H1	0.2°	145.0°
N	C1	C2	H2	141.0°	0.0°
N	C1	C3	H3	0.9°	0.0°
N	C1	C3	H4	142.0°	145.1°
C1	N	C4	H16	151.7°	150.0°
C1	N	C4	H17	33.4°	30.0°
C17	O	C18	F	175.0°	60.0°
C17	O	C18	F1	55.7°	60.0°
O	C17	C16	C15	178.2°	179.8°
O	C17	C19	H13	1.7°	0.2°
O	C17	C16	H14	1.8°	0.3°
C17	C16	C15	C14	0.1°	0.2°
C16	C17	O	C18	97.4°	0.2°
C17	C16	C15	H14	180.0°	180.0°
C17	C16	C15	H10	179.9°	180.0°
C16	C17	C19	H13	178.9°	180.0°
C14	N2	C	H12	180.0°	180.0°
C14	N2	C	N	176.7°	173.4°
C14	N2	C	O1	3.0°	6.6°
N2	C14	C15	C16	176.1°	179.8°
N2	C14	C15	H10	3.9°	0.0°
N2	C14	C20	H11	4.1°	0.0°
C15	C14	N2	C	55.1°	24.1°
C14	C15	C16	H10	180.0°	179.7°
C15	C14	C20	H11	178.3°	180.0°
C15	C14	N2	H12	124.9°	155.9°
C14	C15	C16	H14	179.9°	179.7°
O	C18	F	F1	122.9°	119.9°
N2	C	N	O1	179.7°	180.0°
N2	C	N	C4	175.8°	173.8°
C	N	C4	C5	94.5°	90.0°
N	C	N2	H12	3.3°	6.6°
C	N	C1	H15	7.6°	37.1°
C	N	C4	H16	26.3°	30.0°
C	N	C4	H17	144.6°	150.0°
C4	N	C	O1	3.9°	6.2°
N	C4	C5	H16	120.9°	119.9°
N	C4	C5	H17	120.9°	120.0°
N	C4	C5	C13	20.5°	90.0°
N	C4	C5	C6	164.4°	89.7°
C4	N	C1	H15	174.3°	142.9°
N	C4	H16	H17	117.3°	120.0°
O1	C	N2	H12	177.0°	173.4°
C4	C5	C13	C6	175.2°	179.8°
C4	C5	C13	C12	172.9°	179.7°
C4	C5	C6	C7	172.8°	179.8°
C4	C5	C13	H9	7.1°	0.3°
C5	C4	H16	H17	117.3°	120.1°
C4	C5	C6	H18	7.2°	0.2°
C5	C13	C12	H9	180.0°	180.0°
C13	C5	C6	C7	2.5°	0.0°
C5	C13	C12	C11	0.3°	0.1°
C5	C13	C12	H8	179.7°	180.0°
C13	C5	C4	H16	100.3°	150.0°
C13	C5	C4	H17	141.4°	30.0°
C13	C5	C6	H18	177.5°	180.0°
C6	C5	C13	C12	2.2°	0.0°
C5	C6	C7	H18	180.0°	180.0°
C5	C6	C7	C11	0.8°	0.0°
C5	C6	C7	C8	179.2°	180.0°
C6	C5	C13	H9	177.7°	180.0°
C6	C5	C4	H16	74.8°	30.2°
C6	C5	C4	H17	43.5°	150.3°
C13	C12	C11	H8	180.0°	179.9°
C13	C12	C11	C7	1.4°	0.1°
C13	C12	C11	H7	178.6°	180.0°
C6	C7	C11	C12	1.1°	0.1°
C6	C7	C11	C8	180.0°	179.9°
C6	C7	C8	S	3.4°	0.5°
C6	C7	C8	N1	175.9°	179.9°
C6	C7	C11	H7	178.9°	180.0°
C12	C11	C7	H7	180.0°	179.9°
C12	C11	C7	C8	178.8°	180.0°
C11	C12	C13	H9	179.6°	179.9°
C11	C7	C8	S	176.6°	179.4°
C11	C7	C8	N1	4.2°	0.0°
C7	C11	C12	H8	178.6°	180.0°
C11	C7	C6	H18	179.2°	180.0°
C7	C8	S	N1	179.4°	179.5°
C7	C8	S	C10	179.3°	179.8°
C7	C8	N1	C9	179.2°	180.0°
C8	C7	C11	H7	1.2°	0.1°
C8	C7	C6	H18	0.8°	0.0°
C8	S	C10	C9	0.0°	0.0°
S	C8	N1	C9	0.1°	0.5°
C8	S	C10	H6	180.0°	180.0°
C10	S	C8	N1	0.1°	0.3°
S	C10	C9	H6	180.0°	180.0°
S	C10	C9	N1	0.0°	0.3°
S	C10	C9	H5	180.0°	180.0°
C8	N1	C9	C10	0.1°	0.6°
C8	N1	C9	H5	179.9°	179.7°
C10	C9	N1	H5	180.0°	179.7°
N1	C9	C10	H6	179.9°	179.7°
H1	C2	C3	H3	0.0°	145.0°
H1	C2	C3	H4	141.2°	0.0°
H1	C2	C1	H15	144.5°	0.0°
H2	C2	C3	H3	141.1°	0.0°
H2	C2	C3	H4	0.0°	145.0°
H2	C2	C1	H15	3.3°	145.0°
H3	C3	C1	H15	144.5°	145.0°
H4	C3	C1	H15	3.4°	0.1°
H5	C9	C10	H6	0.1°	0.0°
H7	C11	C12	H8	1.4°	0.1°
H8	C12	C13	H9	0.4°	0.0°
H10	C15	C16	H14	0.1°	0.0°
H11	C20	C19	H13	0.4°	0.0°

Release date:	2014-06-18
Definition date:	2014-05-22
Last modified:	2014-09-05
Release status:	REL
Processing site:	RCSB
Derived from:	4PMP