ENN

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL2	C1	sing	1.74Å	1.74Å
CL1	C3	sing	1.74Å	1.77Å
C2	C1	doub	1.38Å	1.37Å	Aromatic
C2	C3	sing	1.38Å	1.39Å	Aromatic
C1	C6	sing	1.39Å	1.41Å	Aromatic
C3	C4	doub	1.40Å	1.38Å	Aromatic
C6	C5	doub	1.38Å	1.35Å	Aromatic
C6	S7	sing	1.76Å	1.82Å
C4	C5	sing	1.40Å	1.39Å	Aromatic
C4	C13	sing	1.48Å	1.48Å
C18	C17	sing	1.53Å	1.52Å
C18	C19	sing	1.53Å	1.53Å
O9	S7	doub	1.42Å	1.48Å
N15	C13	sing	1.35Å	1.32Å
N15	C16	sing	1.46Å	1.48Å
C17	C16	sing	1.53Å	1.51Å
C13	O14	doub	1.22Å	1.25Å
S7	O10	doub	1.42Å	1.47Å
S7	N8	sing	1.66Å	1.66Å
C5	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
N15	H3	sing	0.97Å	1.00Å
C16	H4	sing	1.09Å	1.10Å
C16	H5	sing	1.09Å	1.10Å
C17	H6	sing	1.09Å	1.10Å
C17	H7	sing	1.09Å	1.10Å
C18	H8	sing	1.09Å	1.10Å
C18	H9	sing	1.09Å	1.10Å
C19	H10	sing	1.09Å	1.10Å
C19	H11	sing	1.09Å	1.10Å
C19	H12	sing	1.09Å	1.10Å
N8	H13	sing	0.97Å	1.00Å
N8	H14	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL2	C1	C2	120.2°	119.9°
CL2	C1	C6	120.7°	119.9°
CL1	C3	C2	115.9°	120.0°
CL1	C3	C4	123.0°	120.1°
C1	C2	C3	119.9°	120.1°
C2	C1	C6	119.1°	120.3°
C1	C2	H2	120.1°	119.9°
C2	C3	C4	121.1°	119.9°
C3	C2	H2	120.0°	120.0°
C1	C6	C5	119.9°	120.2°
C1	C6	S7	123.2°	119.9°
C3	C4	C5	117.9°	119.7°
C3	C4	C13	125.0°	120.1°
C5	C6	S7	116.8°	120.0°
C6	C5	C4	121.9°	119.9°
C6	C5	H1	119.0°	120.1°
C6	S7	O9	105.9°	106.4°
C6	S7	O10	108.1°	106.4°
C6	S7	N8	117.2°	107.2°
C5	C4	C13	117.1°	120.2°
C4	C5	H1	119.1°	120.0°
C4	C13	N15	120.0°	120.0°
C4	C13	O14	118.9°	120.0°
C17	C18	C19	111.1°	109.5°
C18	C17	C16	108.9°	109.5°
C18	C17	H6	109.6°	109.5°
C18	C17	H7	109.6°	109.5°
C17	C18	H8	109.1°	109.5°
C17	C18	H9	109.1°	109.5°
C19	C18	H8	109.1°	109.4°
C19	C18	H9	109.0°	109.5°
C18	C19	H10	109.5°	109.4°
C18	C19	H11	109.5°	109.5°
C18	C19	H12	109.5°	109.5°
O9	S7	O10	112.1°	123.1°
O9	S7	N8	107.5°	106.4°
C13	N15	C16	118.9°	119.9°
N15	C13	O14	120.9°	120.0°
C13	N15	H3	120.5°	120.0°
N15	C16	C17	110.5°	109.4°
C16	N15	H3	120.5°	120.0°
N15	C16	H4	109.2°	109.4°
N15	C16	H5	109.2°	109.5°
C17	C16	H4	109.2°	109.4°
C17	C16	H5	109.2°	109.5°
C16	C17	H6	109.6°	109.5°
C16	C17	H7	109.6°	109.5°
O10	S7	N8	106.2°	106.4°
S7	N8	H13	109.5°	120.0°
S7	N8	H14	109.5°	120.0°
H4	C16	H5	109.5°	109.5°
H6	C17	H7	109.5°	109.5°
H8	C18	H9	109.5°	109.5°
H10	C19	H11	109.5°	109.5°
H10	C19	H12	109.4°	109.5°
H11	C19	H12	109.4°	109.4°
H13	N8	H14	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL2	C1	C2	C6	177.5°	179.7°
CL2	C1	C2	C3	179.1°	180.0°
CL2	C1	C6	C5	179.9°	179.8°
CL2	C1	C6	S7	1.6°	0.3°
CL2	C1	C2	H2	0.9°	0.3°
CL1	C3	C2	C1	180.0°	180.0°
CL1	C3	C2	C4	177.8°	179.7°
CL1	C3	C4	C5	179.0°	179.7°
CL1	C3	C4	C13	0.7°	0.3°
CL1	C3	C2	H2	0.0°	0.3°
C1	C2	C3	H2	180.0°	179.7°
C1	C2	C3	C4	2.2°	0.3°
C2	C1	C6	C5	2.4°	0.1°
C2	C1	C6	S7	179.2°	180.0°
C3	C2	C1	C6	1.6°	0.3°
C2	C3	C4	C5	3.4°	0.0°
C2	C3	C4	C13	177.0°	180.0°
C1	C6	C5	S7	178.5°	179.9°
C1	C6	C5	C4	3.8°	0.2°
C1	C6	S7	O9	48.5°	48.5°
C1	C6	S7	O10	71.8°	178.6°
C1	C6	S7	N8	168.4°	65.1°
C1	C6	C5	H1	176.3°	179.9°
C6	C1	C2	H2	178.4°	180.0°
C3	C4	C5	C6	4.2°	0.3°
C3	C4	C5	C13	179.7°	180.0°
C3	C4	C13	N15	47.9°	180.0°
C3	C4	C13	O14	128.7°	0.1°
C3	C4	C5	H1	175.8°	180.0°
C4	C3	C2	H2	177.8°	180.0°
C6	C5	C4	H1	180.0°	179.7°
C6	C5	C4	C13	176.1°	179.7°
C5	C6	S7	O9	130.0°	131.4°
C5	C6	S7	O10	109.7°	1.5°
C5	C6	S7	N8	10.1°	115.0°
S7	C6	C5	C4	177.7°	179.7°
C6	S7	O9	O10	117.6°	123.0°
C6	S7	O9	N8	126.1°	114.1°
C6	S7	O10	N8	126.6°	114.1°
S7	C6	C5	H1	2.3°	0.0°
C6	S7	N8	H13	180.0°	0.1°
C6	S7	N8	H14	60.0°	180.0°
C5	C4	C13	N15	131.7°	0.0°
C5	C4	C13	O14	51.7°	180.0°
C4	C13	N15	O14	176.5°	179.9°
C4	C13	N15	C16	178.8°	180.0°
C13	C4	C5	H1	3.9°	0.0°
C4	C13	N15	H3	1.2°	0.0°
C17	C18	C19	H8	120.2°	120.0°
C17	C18	C19	H9	120.2°	120.0°
C18	C17	C16	N15	92.2°	180.0°
C18	C17	C16	H6	119.9°	120.0°
C18	C17	C16	H7	119.9°	120.0°
C18	C17	C16	H4	147.6°	60.1°
C18	C17	C16	H5	27.9°	60.0°
C18	C17	H6	H7	120.2°	120.0°
C17	C18	H8	H9	119.3°	120.0°
C17	C18	C19	H10	180.0°	60.0°
C17	C18	C19	H11	60.0°	60.0°
C17	C18	C19	H12	60.0°	180.0°
C19	C18	C17	C16	77.7°	180.0°
C19	C18	C17	H6	42.3°	60.0°
C19	C18	C17	H7	162.4°	60.0°
C19	C18	H8	H9	119.2°	120.0°
C18	C19	H10	H11	120.0°	120.0°
C18	C19	H10	H12	120.0°	120.0°
C18	C19	H11	H12	120.0°	120.0°
O9	S7	O10	N8	117.1°	122.9°
O9	S7	N8	H13	60.9°	113.5°
O9	S7	N8	H14	179.1°	66.4°
C13	N15	C16	H3	180.0°	179.9°
C13	N15	C16	C17	173.2°	180.0°
C13	N15	C16	H4	66.6°	60.1°
C13	N15	C16	H5	53.1°	60.0°
N15	C16	C17	H4	120.2°	119.9°
N15	C16	C17	H5	120.2°	120.1°
C16	N15	C13	O14	4.7°	0.0°
N15	C16	H4	H5	119.5°	120.1°
N15	C16	C17	H6	147.9°	60.0°
N15	C16	C17	H7	27.7°	60.0°
C17	C16	N15	H3	6.8°	0.1°
C17	C16	H4	H5	119.5°	120.0°
C16	C17	H6	H7	120.3°	120.0°
C16	C17	C18	H8	42.5°	60.1°
C16	C17	C18	H9	162.1°	60.0°
O14	C13	N15	H3	175.3°	179.9°
O10	S7	N8	H13	59.2°	113.6°
O10	S7	N8	H14	60.8°	66.5°
S7	N8	H13	H14	120.0°	179.9°
H3	N15	C16	H4	113.4°	120.0°
H3	N15	C16	H5	126.9°	120.0°
H4	C16	C17	H6	27.7°	180.0°
H4	C16	C17	H7	92.5°	59.9°
H5	C16	C17	H6	92.0°	60.0°
H5	C16	C17	H7	147.8°	180.0°
H6	C17	C18	H8	162.5°	180.0°
H6	C17	C18	H9	78.0°	60.0°
H7	C17	C18	H8	77.4°	59.9°
H7	C17	C18	H9	42.2°	180.0°
H8	C18	C19	H10	59.7°	180.0°
H8	C18	C19	H11	179.8°	60.0°
H8	C18	C19	H12	60.2°	60.0°
H9	C18	C19	H10	59.8°	60.0°
H9	C18	C19	H11	60.2°	180.0°
H9	C18	C19	H12	179.8°	60.0°
H10	C19	H11	H12	119.9°	120.0°

Release date:	2019-03-13
Definition date:	2018-04-02
Last modified:	2019-03-08
Release status:	REL
Processing site:	EBI
Derived from:	6G5U