7WL

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C17	C16	doub	1.38Å	1.41Å	Aromatic
C17	C18	sing	1.38Å	1.42Å	Aromatic
C12	S2	sing	1.71Å	1.73Å	Aromatic
C12	C11	doub	1.33Å	1.39Å	Aromatic
C16	C15	sing	1.38Å	1.40Å	Aromatic
C18	C19	doub	1.38Å	1.40Å	Aromatic
S2	C13	sing	1.76Å	1.76Å	Aromatic
C11	C10	sing	1.38Å	1.39Å	Aromatic
C13	C10	doub	1.38Å	1.37Å	Aromatic
C13	C14	sing	1.41Å	1.42Å
C15	C20	doub	1.38Å	1.41Å	Aromatic
C15	S3	sing	1.76Å	1.75Å
C19	C20	sing	1.38Å	1.42Å	Aromatic
N1	C14	sing	1.35Å	1.35Å
N1	S3	sing	1.66Å	1.68Å
C10	S1	sing	1.76Å	1.75Å
O4	S3	doub	1.42Å	1.47Å
C14	O2	doub	1.22Å	1.23Å
S3	O3	doub	1.42Å	1.46Å
S1	C9	sing	1.81Å	1.81Å
C9	C3	sing	1.51Å	1.50Å
F1	C8	sing	1.40Å	1.34Å
C2	C3	doub	1.38Å	1.38Å	Aromatic
C2	C1	sing	1.38Å	1.41Å	Aromatic
F2	C8	sing	1.40Å	1.33Å
C3	C4	sing	1.39Å	1.39Å	Aromatic
C8	C1	sing	1.51Å	1.50Å
C8	F3	sing	1.40Å	1.33Å
C1	C6	doub	1.38Å	1.40Å	Aromatic
C4	O1	sing	1.36Å	1.38Å
C4	C5	doub	1.39Å	1.41Å	Aromatic
O1	C7	sing	1.43Å	1.43Å
C6	C5	sing	1.38Å	1.38Å	Aromatic
C21	C7	sing	1.53Å	1.52Å
C17	H1	sing	1.08Å	1.08Å
C18	H2	sing	1.08Å	1.08Å
C19	H3	sing	1.08Å	1.08Å
C20	H4	sing	1.08Å	1.08Å
N1	H5	sing	0.97Å	1.00Å
C2	H6	sing	1.08Å	1.08Å
C6	H7	sing	1.08Å	1.08Å
C5	H8	sing	1.08Å	1.08Å
C7	H9	sing	1.09Å	1.10Å
C7	H10	sing	1.09Å	1.10Å
C21	H11	sing	1.09Å	1.10Å
C21	H12	sing	1.09Å	1.10Å
C21	H13	sing	1.09Å	1.10Å
C9	H14	sing	1.09Å	1.10Å
C9	H15	sing	1.09Å	1.10Å
C11	H16	sing	1.08Å	1.08Å
C12	H17	sing	1.08Å	1.08Å
C16	H18	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C16	C17	C18	121.4°	120.0°
C17	C16	C15	117.1°	120.0°
C16	C17	H1	119.3°	120.0°
C17	C16	H18	121.5°	120.0°
C17	C18	C19	121.0°	120.0°
C18	C17	H1	119.3°	120.0°
C17	C18	H2	119.5°	119.9°
S2	C12	C11	112.8°	111.3°
C12	S2	C13	88.7°	91.7°
S2	C12	H17	123.6°	124.4°
C12	C11	C10	113.1°	115.1°
C12	C11	H16	123.4°	122.5°
C11	C12	H17	123.6°	124.4°
C16	C15	C20	121.9°	119.9°
C16	C15	S3	120.5°	120.0°
C15	C16	H18	121.5°	119.9°
C18	C19	C20	117.7°	120.0°
C19	C18	H2	119.5°	120.1°
C18	C19	H3	121.2°	119.9°
S2	C13	C10	113.4°	109.1°
S2	C13	C14	121.5°	125.5°
C11	C10	C13	111.9°	112.9°
C11	C10	S1	128.6°	123.5°
C10	C11	H16	123.5°	122.4°
C10	C13	C14	125.1°	125.5°
C13	C10	S1	119.5°	123.6°
C13	C14	N1	112.7°	120.0°
C13	C14	O2	126.1°	120.0°
C20	C15	S3	117.6°	120.0°
C15	C20	C19	120.8°	120.0°
C15	C20	H4	119.6°	120.0°
C15	S3	N1	99.3°	107.3°
C15	S3	O4	113.3°	106.4°
C15	S3	O3	106.8°	106.4°
C20	C19	H3	121.1°	120.0°
C19	C20	H4	119.6°	120.0°
C14	N1	S3	121.3°	120.0°
N1	C14	O2	121.1°	120.0°
C14	N1	H5	119.3°	120.0°
N1	S3	O4	103.8°	106.4°
N1	S3	O3	111.2°	106.4°
S3	N1	H5	119.3°	120.0°
C10	S1	C9	100.8°	103.0°
O4	S3	O3	120.4°	123.1°
S1	C9	C3	116.5°	109.5°
S1	C9	H14	107.7°	109.5°
S1	C9	H15	107.7°	109.5°
C9	C3	C2	116.9°	120.0°
C9	C3	C4	122.7°	120.0°
C3	C9	H14	107.7°	109.4°
C3	C9	H15	107.7°	109.5°
F1	C8	F2	112.4°	109.5°
F1	C8	C1	106.2°	109.5°
F1	C8	F3	107.6°	109.5°
C3	C2	C1	120.2°	120.1°
C2	C3	C4	120.4°	119.9°
C3	C2	H6	119.9°	120.0°
C2	C1	C8	119.2°	119.9°
C2	C1	C6	119.9°	120.1°
C1	C2	H6	119.9°	120.0°
F2	C8	C1	111.2°	109.5°
F2	C8	F3	108.8°	109.5°
C3	C4	O1	117.0°	120.0°
C3	C4	C5	119.1°	119.9°
C1	C8	F3	110.5°	109.4°
C8	C1	C6	120.9°	119.9°
C1	C6	C5	119.0°	120.0°
C1	C6	H7	120.5°	120.0°
O1	C4	C5	123.9°	120.1°
C4	O1	C7	121.3°	117.0°
C4	C5	C6	121.4°	119.9°
C4	C5	H8	119.3°	120.0°
O1	C7	C21	110.2°	109.5°
O1	C7	H9	109.3°	109.5°
O1	C7	H10	109.3°	109.4°
C5	C6	H7	120.5°	120.0°
C6	C5	H8	119.3°	120.0°
C21	C7	H9	109.3°	109.5°
C21	C7	H10	109.3°	109.5°
C7	C21	H11	109.5°	109.5°
C7	C21	H12	109.5°	109.5°
C7	C21	H13	109.5°	109.4°
H9	C7	H10	109.5°	109.5°
H11	C21	H12	109.5°	109.5°
H11	C21	H13	109.5°	109.5°
H12	C21	H13	109.5°	109.5°
H14	C9	H15	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C16	C17	C18	H1	180.0°	179.7°
C17	C16	C15	H18	180.0°	180.0°
C16	C17	C18	C19	0.8°	0.0°
C17	C16	C15	C20	0.9°	0.0°
C17	C16	C15	S3	178.2°	180.0°
C16	C17	C18	H2	179.2°	180.0°
C18	C17	C16	C15	0.8°	0.0°
C17	C18	C19	H2	180.0°	179.9°
C17	C18	C19	C20	0.9°	0.1°
C17	C18	C19	H3	179.1°	180.0°
C18	C17	C16	H18	179.2°	180.0°
S2	C12	C11	H17	180.0°	179.9°
S2	C12	C11	C10	0.8°	0.0°
C12	S2	C13	C10	0.7°	0.3°
C12	S2	C13	C14	179.6°	180.0°
S2	C12	C11	H16	179.2°	180.0°
C11	C12	S2	C13	0.1°	0.1°
C12	C11	C10	H16	180.0°	180.0°
C12	C11	C10	C13	1.3°	0.3°
C12	C11	C10	S1	178.0°	180.0°
C16	C15	C20	S3	177.4°	180.0°
C16	C15	C20	C19	1.0°	0.0°
C16	C15	S3	N1	85.3°	90.0°
C16	C15	S3	O4	24.2°	156.4°
C16	C15	S3	O3	159.1°	23.5°
C15	C16	C17	H1	179.2°	179.7°
C16	C15	C20	H4	179.0°	179.9°
C18	C19	C20	C15	0.9°	0.1°
C18	C19	C20	H3	180.0°	179.9°
C19	C18	C17	H1	179.2°	179.7°
C18	C19	C20	H4	179.1°	180.0°
S2	C13	C10	C11	1.2°	0.3°
S2	C13	C10	C14	179.7°	179.7°
S2	C13	C14	N1	2.3°	0.0°
S2	C13	C10	S1	178.1°	179.9°
S2	C13	C14	O2	179.4°	179.9°
C13	S2	C12	H17	179.9°	179.9°
C11	C10	C13	S1	179.4°	179.7°
C11	C10	C13	C14	179.1°	180.0°
C11	C10	S1	C9	9.3°	0.0°
C10	C11	C12	H17	179.2°	179.9°
C10	C13	C14	N1	177.3°	179.7°
C10	C13	C14	O2	0.3°	0.4°
C13	C10	S1	C9	169.9°	179.7°
C13	C10	C11	H16	178.7°	179.7°
C13	C14	N1	O2	177.2°	179.9°
C13	C14	N1	S3	169.0°	180.0°
C14	C13	C10	S1	1.6°	0.3°
C13	C14	N1	H5	11.0°	0.1°
C15	C20	C19	H4	180.0°	179.9°
C20	C15	S3	N1	92.1°	90.0°
C20	C15	S3	O4	158.4°	23.6°
C20	C15	S3	O3	23.5°	156.5°
C15	C20	C19	H3	179.1°	180.0°
C20	C15	C16	H18	179.1°	180.0°
S3	C15	C20	C19	178.3°	180.0°
C15	S3	N1	C14	78.7°	64.9°
C15	S3	N1	O4	116.9°	113.6°
C15	S3	N1	O3	112.2°	113.6°
C15	S3	O4	O3	128.1°	123.0°
S3	C15	C20	H4	1.7°	0.1°
C15	S3	N1	H5	101.3°	115.0°
S3	C15	C16	H18	1.8°	0.0°
C20	C19	C18	H2	179.2°	180.0°
C14	N1	S3	H5	180.0°	179.9°
C14	N1	S3	O4	164.4°	178.5°
C14	N1	S3	O3	33.5°	48.6°
N1	S3	O4	O3	125.2°	122.9°
S3	N1	C14	O2	8.2°	0.1°
C10	S1	C9	C3	170.8°	180.0°
C10	S1	C9	H14	68.2°	60.0°
C10	S1	C9	H15	49.8°	60.0°
S1	C10	C11	H16	2.0°	0.0°
O4	S3	N1	H5	15.6°	1.4°
O2	C14	N1	H5	171.8°	180.0°
O3	S3	N1	H5	146.5°	131.5°
S1	C9	C3	H14	121.0°	120.0°
S1	C9	C3	H15	121.0°	120.0°
S1	C9	C3	C2	96.8°	90.0°
S1	C9	C3	C4	85.1°	90.0°
S1	C9	H14	H15	116.8°	120.0°
C9	C3	C2	C4	178.2°	180.0°
C9	C3	C2	C1	179.8°	180.0°
C9	C3	C4	O1	1.9°	0.0°
C9	C3	C4	C5	178.3°	179.8°
C9	C3	C2	H6	0.2°	0.0°
C3	C9	H14	H15	116.8°	120.0°
F1	C8	C1	C2	31.4°	60.3°
F1	C8	F2	C1	119.0°	120.0°
F1	C8	F2	F3	119.1°	120.0°
F1	C8	C1	F3	116.4°	120.0°
F1	C8	C1	C6	148.7°	120.0°
C3	C2	C1	H6	180.0°	180.0°
C3	C2	C1	C8	178.3°	180.0°
C3	C2	C1	C6	1.8°	0.3°
C2	C3	C4	O1	180.0°	180.0°
C2	C3	C4	C5	0.3°	0.2°
C2	C3	C9	H14	24.2°	150.0°
C2	C3	C9	H15	142.2°	30.0°
C2	C1	C8	F2	91.2°	59.7°
C1	C2	C3	C4	1.6°	0.0°
C2	C1	C8	C6	179.9°	179.7°
C2	C1	C8	F3	147.8°	179.7°
C2	C1	C6	C5	0.8°	0.3°
C2	C1	C6	H7	179.2°	179.7°
F2	C8	C1	F3	121.0°	120.0°
F2	C8	C1	C6	88.7°	120.0°
C3	C4	O1	C5	179.7°	179.8°
C3	C4	O1	C7	172.4°	179.7°
C3	C4	C5	C6	0.8°	0.3°
C4	C3	C2	H6	178.4°	180.0°
C3	C4	C5	H8	179.2°	179.7°
C4	C3	C9	H14	153.9°	30.0°
C4	C3	C9	H15	35.9°	150.0°
C8	C1	C6	C5	179.4°	179.9°
C8	C1	C2	H6	1.7°	0.1°
C8	C1	C6	H7	0.6°	0.0°
F3	C8	C1	C6	32.3°	0.0°
C1	C6	C5	C4	0.5°	0.0°
C1	C6	C5	H7	180.0°	180.0°
C6	C1	C2	H6	178.2°	179.8°
C1	C6	C5	H8	179.5°	180.0°
O1	C4	C5	C6	178.9°	179.9°
C4	O1	C7	C21	159.1°	180.0°
O1	C4	C5	H8	1.1°	0.1°
C4	O1	C7	H9	80.8°	59.9°
C4	O1	C7	H10	38.9°	60.1°
C5	C4	O1	C7	7.9°	0.1°
C4	C5	C6	H8	180.0°	180.0°
C4	C5	C6	H7	179.5°	180.0°
O1	C7	C21	H9	120.1°	120.1°
O1	C7	C21	H10	120.1°	119.9°
O1	C7	H9	H10	119.7°	120.0°
O1	C7	C21	H11	180.0°	60.0°
O1	C7	C21	H12	60.0°	60.1°
O1	C7	C21	H13	60.0°	180.0°
C21	C7	H9	H10	119.7°	120.0°
C7	C21	H11	H12	120.0°	120.0°
C7	C21	H11	H13	120.0°	120.0°
C7	C21	H12	H13	120.0°	119.9°
H1	C17	C18	H2	0.8°	0.4°
H1	C17	C16	H18	0.8°	0.3°
H2	C18	C19	H3	0.9°	0.1°
H3	C19	C20	H4	0.9°	0.1°
H7	C6	C5	H8	0.5°	0.0°
H9	C7	C21	H11	59.9°	180.0°
H9	C7	C21	H12	179.9°	60.0°
H9	C7	C21	H13	60.1°	60.0°
H10	C7	C21	H11	59.9°	60.0°
H10	C7	C21	H12	60.1°	180.0°
H10	C7	C21	H13	179.9°	60.0°
H11	C21	H12	H13	120.0°	120.0°
H16	C11	C12	H17	0.8°	0.1°

Release date:	2017-07-26
Definition date:	2017-01-27
Last modified:	2017-07-21
Release status:	REL
Processing site:	RCSB
Derived from:	5H08