EWW

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S13	C14	sing	1.76Å	1.79Å
S13	C10	sing	1.81Å	1.82Å
N17	C14	sing	1.36Å	1.37Å
N17	C18	sing	1.35Å	1.39Å
O21	C18	doub	1.22Å	1.23Å
C14	N15	doub	1.32Å	1.37Å
C10	C9	sing	1.51Å	1.49Å
C18	C19	sing	1.41Å	1.39Å
O12	C9	doub	1.21Å	1.21Å
C9	C22	sing	1.47Å	1.47Å
C1	C22	doub	1.40Å	1.42Å	Aromatic
C1	C5	sing	1.38Å	1.41Å	Aromatic
N15	C16	sing	1.33Å	1.36Å
C22	C2	sing	1.40Å	1.42Å	Aromatic
C19	C16	doub	1.37Å	1.40Å
C5	C4	doub	1.38Å	1.41Å	Aromatic
C16	C20	sing	1.51Å	1.46Å
C2	C3	doub	1.38Å	1.36Å	Aromatic
C4	C3	sing	1.39Å	1.42Å	Aromatic
C4	S6	sing	1.76Å	1.80Å
C3	CL	sing	1.74Å	1.74Å
N11	S6	sing	1.66Å	1.67Å
O8	S6	doub	1.42Å	1.52Å
S6	O7	doub	1.42Å	1.52Å
N11	H1	sing	0.97Å	1.00Å
N11	H2	sing	0.97Å	1.00Å
C5	H3	sing	1.08Å	1.08Å
C2	H4	sing	1.08Å	1.08Å
C1	H5	sing	1.08Å	1.08Å
C10	H6	sing	1.09Å	1.10Å
C10	H7	sing	1.09Å	1.10Å
C19	H8	sing	1.08Å	1.08Å
C20	H10	sing	1.09Å	1.10Å
C20	H11	sing	1.09Å	1.10Å
C20	H12	sing	1.09Å	1.10Å
N17	H13	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C14	S13	C10	101.3°	100.0°
S13	C14	N17	118.1°	119.4°
S13	C14	N15	120.1°	119.4°
S13	C10	C9	109.0°	109.4°
S13	C10	H6	109.6°	109.5°
S13	C10	H7	109.6°	109.5°
C14	N17	C18	119.5°	119.7°
N17	C14	N15	121.8°	121.2°
C14	N17	H13	120.3°	120.1°
N17	C18	O21	121.3°	120.6°
N17	C18	C19	119.8°	118.7°
C18	N17	H13	120.3°	120.2°
O21	C18	C19	118.9°	120.7°
C14	N15	C16	118.6°	121.3°
C10	C9	O12	120.4°	120.0°
C10	C9	C22	117.4°	120.0°
C9	C10	H6	109.6°	109.4°
C9	C10	H7	109.6°	109.5°
C18	C19	C16	118.5°	118.9°
C18	C19	H8	120.7°	120.5°
O12	C9	C22	122.1°	120.0°
C9	C22	C1	122.0°	120.2°
C9	C22	C2	117.2°	120.1°
C22	C1	C5	121.8°	119.9°
C1	C22	C2	120.8°	119.7°
C22	C1	H5	119.1°	120.1°
C1	C5	C4	116.5°	120.2°
C1	C5	H3	121.7°	119.9°
C5	C1	H5	119.1°	120.0°
N15	C16	C19	121.8°	120.2°
N15	C16	C20	119.1°	119.9°
C22	C2	C3	116.9°	119.8°
C22	C2	H4	121.6°	120.1°
C19	C16	C20	119.1°	119.9°
C16	C19	H8	120.7°	120.5°
C5	C4	C3	120.5°	120.3°
C5	C4	S6	117.9°	119.8°
C4	C5	H3	121.7°	119.9°
C16	C20	H10	109.5°	109.4°
C16	C20	H11	109.5°	109.5°
C16	C20	H12	109.4°	109.5°
C2	C3	C4	123.5°	120.1°
C2	C3	CL	117.0°	119.9°
C3	C2	H4	121.5°	120.1°
C3	C4	S6	121.6°	119.8°
C4	C3	CL	119.4°	119.9°
C4	S6	N11	105.3°	107.2°
C4	S6	O8	104.2°	106.4°
C4	S6	O7	108.8°	106.4°
N11	S6	O8	108.7°	106.4°
N11	S6	O7	111.5°	106.4°
S6	N11	H1	109.5°	120.0°
S6	N11	H2	109.5°	120.0°
O8	S6	O7	117.5°	123.1°
H1	N11	H2	109.5°	120.1°
H6	C10	H7	109.5°	109.5°
H10	C20	H11	109.4°	109.5°
H10	C20	H12	109.5°	109.5°
H11	C20	H12	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S13	C14	N17	N15	178.9°	179.8°
S13	C14	N17	C18	179.5°	180.0°
C14	S13	C10	C9	81.0°	180.0°
S13	C14	N15	C16	179.5°	179.8°
C14	S13	C10	H6	159.1°	60.0°
C14	S13	C10	H7	39.0°	60.0°
S13	C14	N17	H13	0.5°	0.0°
C10	S13	C14	N17	171.7°	179.8°
C10	S13	C14	N15	7.2°	0.0°
S13	C10	C9	H6	119.9°	120.0°
S13	C10	C9	H7	119.9°	120.0°
S13	C10	C9	O12	11.6°	0.0°
S13	C10	C9	C22	171.3°	180.0°
S13	C10	H6	H7	120.2°	120.1°
C14	N17	C18	H13	180.0°	179.9°
C14	N17	C18	O21	179.7°	180.0°
C14	N17	C18	C19	0.7°	0.1°
N17	C14	N15	C16	1.6°	0.4°
N17	C18	O21	C19	179.0°	180.0°
C18	N17	C14	N15	0.6°	0.2°
N17	C18	C19	C16	0.8°	0.0°
N17	C18	C19	H8	179.2°	179.9°
O21	C18	C19	C16	179.8°	180.0°
O21	C18	C19	H8	0.1°	0.1°
O21	C18	N17	H13	0.3°	0.0°
C14	N15	C16	C19	1.5°	0.5°
C14	N15	C16	C20	179.6°	179.7°
N15	C14	N17	H13	179.4°	179.8°
C10	C9	O12	C22	176.9°	180.0°
C10	C9	C22	C1	35.6°	0.0°
C10	C9	C22	C2	145.0°	180.0°
C9	C10	H6	H7	120.2°	120.0°
C18	C19	C16	N15	0.3°	0.2°
C18	C19	C16	H8	180.0°	179.9°
C18	C19	C16	C20	179.1°	179.9°
C19	C18	N17	H13	179.3°	180.0°
O12	C9	C22	C1	147.4°	180.0°
O12	C9	C22	C2	32.1°	0.0°
O12	C9	C10	H6	131.5°	120.0°
O12	C9	C10	H7	108.3°	120.0°
C9	C22	C1	C2	179.4°	180.0°
C9	C22	C1	C5	178.8°	179.7°
C9	C22	C2	C3	179.5°	180.0°
C9	C22	C2	H4	0.5°	0.0°
C9	C22	C1	H5	1.2°	0.0°
C22	C9	C10	H6	51.4°	60.0°
C22	C9	C10	H7	68.7°	60.0°
C22	C1	C5	H5	180.0°	179.7°
C22	C1	C5	C4	1.5°	0.3°
C1	C22	C2	C3	1.0°	0.0°
C22	C1	C5	H3	178.5°	179.7°
C1	C22	C2	H4	179.0°	180.0°
C5	C1	C22	C2	1.8°	0.3°
C1	C5	C4	H3	180.0°	180.0°
C1	C5	C4	C3	0.7°	0.0°
C1	C5	C4	S6	179.7°	180.0°
N15	C16	C19	C20	178.9°	179.8°
N15	C16	C19	H8	179.8°	179.8°
N15	C16	C20	H10	0.0°	89.8°
N15	C16	C20	H11	120.0°	30.2°
N15	C16	C20	H12	120.0°	150.2°
C22	C2	C3	H4	180.0°	180.0°
C22	C2	C3	C4	0.2°	0.3°
C22	C2	C3	CL	176.5°	180.0°
C2	C22	C1	H5	178.2°	180.0°
C19	C16	C20	H10	178.9°	90.0°
C19	C16	C20	H11	61.1°	150.0°
C19	C16	C20	H12	58.9°	30.0°
C5	C4	C3	C2	0.0°	0.3°
C5	C4	C3	S6	179.6°	180.0°
C5	C4	C3	CL	176.6°	180.0°
C5	C4	S6	N11	5.8°	115.0°
C5	C4	S6	O8	120.1°	1.5°
C5	C4	S6	O7	113.9°	131.4°
C4	C5	C1	H5	178.5°	180.0°
C20	C16	C19	H8	0.9°	0.0°
C16	C20	H10	H11	120.0°	120.0°
C16	C20	H10	H12	120.0°	120.0°
C16	C20	H11	H12	120.0°	120.0°
C2	C3	C4	CL	176.6°	179.7°
C2	C3	C4	S6	179.6°	179.7°
C3	C4	S6	N11	174.6°	65.0°
C3	C4	S6	O8	60.3°	178.5°
C3	C4	S6	O7	65.8°	48.6°
C3	C4	C5	H3	179.3°	180.0°
C4	C3	C2	H4	179.8°	179.7°
S6	C4	C3	CL	3.0°	0.0°
C4	S6	N11	O8	111.1°	113.5°
C4	S6	N11	O7	117.8°	113.5°
C4	S6	O8	O7	120.4°	122.9°
C4	S6	N11	H1	180.0°	0.0°
C4	S6	N11	H2	60.0°	180.0°
S6	C4	C5	H3	0.3°	0.1°
CL	C3	C2	H4	3.5°	0.0°
N11	S6	O8	O7	127.8°	123.0°
S6	N11	H1	H2	120.0°	180.0°
O8	S6	N11	H1	68.9°	113.6°
O8	S6	N11	H2	51.1°	66.5°
O7	S6	N11	H1	62.2°	113.5°
O7	S6	N11	H2	177.8°	66.5°
H3	C5	C1	H5	1.5°	0.1°
H10	C20	H11	H12	120.0°	120.0°

Release date:	2015-01-21
Definition date:	2014-07-23
Last modified:	2015-01-16
Release status:	REL
Processing site:	PDBJ
Derived from:	4QSA