9EB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C15	C13	doub	1.38Å	1.40Å	Aromatic
C15	C14	sing	1.38Å	1.40Å	Aromatic
C13	C10	sing	1.38Å	1.41Å	Aromatic
C14	C12	doub	1.38Å	1.40Å	Aromatic
C10	C9	sing	1.51Å	1.51Å
C10	C11	doub	1.39Å	1.38Å	Aromatic
C16	C9	sing	1.53Å	1.54Å
C9	N8	sing	1.46Å	1.47Å
O7	C	doub	1.22Å	1.27Å
C12	C11	sing	1.39Å	1.42Å	Aromatic
C11	O11	sing	1.36Å	1.38Å
N8	C	sing	1.35Å	1.33Å
C	C3	sing	1.48Å	1.50Å
C3	C4	doub	1.40Å	1.38Å	Aromatic
C3	C2	sing	1.40Å	1.40Å	Aromatic
C4	C5	sing	1.38Å	1.39Å	Aromatic
C2	C1	doub	1.38Å	1.42Å	Aromatic
C5	C6	doub	1.38Å	1.39Å	Aromatic
C1	C6	sing	1.39Å	1.41Å	Aromatic
C1	S	sing	1.76Å	1.76Å
N1	S	sing	1.66Å	1.57Å
C6	CL6	sing	1.74Å	1.74Å
O2	S	doub	1.42Å	1.44Å
S	O1	doub	1.42Å	1.43Å
C2	H1	sing	1.08Å	1.08Å
C4	H2	sing	1.08Å	1.08Å
C5	H3	sing	1.08Å	1.08Å
C9	H4	sing	1.09Å	1.10Å
C12	H5	sing	1.08Å	1.08Å
C13	H6	sing	1.08Å	1.08Å
C14	H7	sing	1.08Å	1.08Å
C15	H8	sing	1.08Å	1.08Å
C16	H9	sing	1.09Å	1.10Å
C16	H10	sing	1.09Å	1.10Å
C16	H11	sing	1.09Å	1.10Å
N1	H12	sing	0.97Å	1.00Å
N1	H13	sing	0.97Å	1.00Å
N8	H14	sing	0.97Å	1.00Å
O11	H15	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C13	C15	C14	120.3°	120.1°
C15	C13	C10	121.9°	120.0°
C15	C13	H6	119.0°	120.0°
C13	C15	H8	119.9°	119.9°
C15	C14	C12	118.7°	120.0°
C15	C14	H7	120.6°	120.0°
C14	C15	H8	119.8°	120.0°
C13	C10	C9	121.5°	120.0°
C13	C10	C11	117.2°	120.0°
C10	C13	H6	119.0°	120.0°
C14	C12	C11	120.1°	119.9°
C14	C12	H5	119.9°	120.0°
C12	C14	H7	120.7°	120.0°
C9	C10	C11	121.3°	120.0°
C10	C9	C16	108.6°	109.5°
C10	C9	N8	114.0°	109.4°
C10	C9	H4	107.5°	109.5°
C10	C11	C12	121.7°	119.9°
C10	C11	O11	118.8°	120.1°
C16	C9	N8	111.4°	109.5°
C16	C9	H4	107.2°	109.5°
C9	C16	H9	109.5°	109.5°
C9	C16	H10	109.5°	109.5°
C9	C16	H11	109.5°	109.5°
C9	N8	C	120.9°	120.0°
N8	C9	H4	108.0°	109.5°
C9	N8	H14	119.6°	120.0°
O7	C	N8	120.5°	120.0°
O7	C	C3	120.7°	120.0°
C12	C11	O11	119.5°	120.0°
C11	C12	H5	119.9°	120.0°
C11	O11	H15	109.5°	114.0°
N8	C	C3	118.8°	120.0°
C	N8	H14	119.5°	120.0°
C	C3	C4	118.8°	120.1°
C	C3	C2	121.3°	120.1°
C4	C3	C2	119.9°	119.8°
C3	C4	C5	119.7°	119.9°
C3	C4	H2	120.2°	120.1°
C3	C2	C1	122.1°	119.9°
C3	C2	H1	118.9°	120.1°
C4	C5	C6	120.7°	120.1°
C5	C4	H2	120.2°	120.0°
C4	C5	H3	119.7°	119.9°
C2	C1	C6	115.8°	120.1°
C2	C1	S	120.7°	120.0°
C1	C2	H1	118.9°	120.1°
C5	C6	C1	121.9°	120.3°
C5	C6	CL6	119.2°	119.8°
C6	C5	H3	119.6°	120.0°
C6	C1	S	123.5°	119.9°
C1	C6	CL6	118.9°	119.9°
C1	S	N1	108.3°	107.2°
C1	S	O2	101.1°	106.4°
C1	S	O1	106.2°	106.4°
N1	S	O2	110.3°	106.4°
N1	S	O1	112.8°	106.4°
S	N1	H12	109.5°	120.1°
S	N1	H13	109.5°	120.0°
O2	S	O1	117.0°	123.2°
H9	C16	H10	109.5°	109.5°
H9	C16	H11	109.4°	109.4°
H10	C16	H11	109.5°	109.4°
H12	N1	H13	109.4°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C13	C15	C14	H8	180.0°	180.0°
C15	C13	C10	H6	180.0°	180.0°
C13	C15	C14	C12	0.4°	0.2°
C15	C13	C10	C9	179.9°	180.0°
C15	C13	C10	C11	0.2°	0.3°
C13	C15	C14	H7	179.6°	180.0°
C14	C15	C13	C10	0.0°	0.0°
C15	C14	C12	H7	180.0°	179.8°
C15	C14	C12	C11	0.6°	0.2°
C15	C14	C12	H5	179.4°	179.8°
C14	C15	C13	H6	180.0°	180.0°
C13	C10	C9	C11	179.6°	179.8°
C13	C10	C9	C16	102.0°	95.3°
C13	C10	C9	N8	133.2°	24.8°
C13	C10	C11	C12	0.1°	0.3°
C13	C10	C11	O11	178.9°	179.8°
C13	C10	C9	H4	13.6°	144.7°
C10	C13	C15	H8	179.9°	180.0°
C14	C12	C11	C10	0.3°	0.1°
C14	C12	C11	H5	180.0°	180.0°
C14	C12	C11	O11	179.3°	180.0°
C12	C14	C15	H8	179.5°	179.8°
C10	C9	C16	N8	126.3°	120.0°
C10	C9	C16	H4	115.8°	120.0°
C10	C9	N8	H4	119.3°	119.9°
C9	C10	C11	C12	179.7°	180.0°
C9	C10	C11	O11	0.8°	0.0°
C10	C9	N8	C	87.1°	155.0°
C9	C10	C13	H6	0.1°	0.0°
C10	C9	C16	H9	180.0°	59.9°
C10	C9	C16	H10	60.0°	180.0°
C10	C9	C16	H11	60.0°	60.0°
C10	C9	N8	H14	92.9°	25.0°
C11	C10	C9	C16	77.6°	85.0°
C11	C10	C9	N8	47.2°	155.0°
C10	C11	C12	O11	179.0°	179.9°
C11	C10	C9	H4	166.8°	35.0°
C10	C11	C12	H5	179.7°	180.0°
C11	C10	C13	H6	179.7°	179.7°
C10	C11	O11	H15	180.0°	90.0°
C16	C9	N8	H4	117.4°	120.0°
C16	C9	N8	C	149.6°	84.9°
C9	C16	H9	H10	120.0°	120.1°
C9	C16	H9	H11	120.0°	120.0°
C9	C16	H10	H11	120.0°	120.1°
C16	C9	N8	H14	30.4°	95.0°
C9	N8	C	O7	1.5°	0.1°
C9	N8	C	H14	180.0°	179.9°
C9	N8	C	C3	177.9°	180.0°
N8	C9	C16	H9	53.7°	60.0°
N8	C9	C16	H10	173.7°	60.0°
N8	C9	C16	H11	66.3°	180.0°
O7	C	N8	C3	179.4°	179.9°
O7	C	C3	C4	46.8°	180.0°
O7	C	C3	C2	133.7°	0.1°
O7	C	N8	H14	178.5°	180.0°
C11	C12	C14	H7	179.4°	180.0°
C12	C11	O11	H15	1.0°	90.1°
O11	C11	C12	H5	0.8°	0.0°
N8	C	C3	C4	132.7°	0.1°
N8	C	C3	C2	46.9°	180.0°
C	N8	C9	H4	32.2°	35.1°
C	C3	C4	C2	179.6°	179.9°
C	C3	C4	C5	179.7°	180.0°
C	C3	C2	C1	178.4°	180.0°
C	C3	C2	H1	1.6°	0.0°
C	C3	C4	H2	0.3°	0.0°
C3	C	N8	H14	2.1°	0.0°
C3	C4	C5	H2	180.0°	180.0°
C4	C3	C2	C1	2.0°	0.0°
C3	C4	C5	C6	0.0°	0.0°
C4	C3	C2	H1	178.0°	180.0°
C3	C4	C5	H3	180.0°	180.0°
C2	C3	C4	C5	0.7°	0.0°
C3	C2	C1	H1	180.0°	180.0°
C3	C2	C1	C6	2.4°	0.0°
C3	C2	C1	S	175.1°	179.7°
C2	C3	C4	H2	179.3°	180.0°
C4	C5	C6	H3	180.0°	180.0°
C4	C5	C6	C1	0.5°	0.0°
C4	C5	C6	CL6	180.0°	179.7°
C2	C1	C6	C5	1.6°	0.0°
C2	C1	C6	S	177.4°	179.7°
C2	C1	S	N1	2.7°	115.3°
C2	C1	C6	CL6	178.9°	179.7°
C2	C1	S	O2	113.2°	1.7°
C2	C1	S	O1	124.2°	131.2°
C5	C6	C1	CL6	179.5°	179.7°
C5	C6	C1	S	175.7°	179.7°
C6	C5	C4	H2	180.0°	180.0°
C6	C1	S	N1	179.9°	65.0°
C6	C1	S	O2	64.0°	178.5°
C6	C1	S	O1	58.6°	48.5°
C6	C1	C2	H1	177.6°	180.0°
C1	C6	C5	H3	179.5°	180.0°
C1	S	N1	O2	109.8°	113.5°
C1	S	N1	O1	117.3°	113.6°
S	C1	C6	CL6	3.7°	0.0°
C1	S	O2	O1	114.8°	123.0°
S	C1	C2	H1	5.0°	0.3°
C1	S	N1	H12	180.0°	150.1°
C1	S	N1	H13	60.0°	30.1°
N1	S	O2	O1	130.8°	122.9°
S	N1	H12	H13	120.0°	179.9°
CL6	C6	C5	H3	0.0°	0.3°
O2	S	N1	H12	70.2°	96.4°
O2	S	N1	H13	49.7°	83.5°
O1	S	N1	H12	62.7°	36.5°
O1	S	N1	H13	177.3°	143.6°
H2	C4	C5	H3	0.0°	0.0°
H4	C9	C16	H9	64.2°	179.9°
H4	C9	C16	H10	55.8°	60.0°
H4	C9	C16	H11	175.8°	60.0°
H4	C9	N8	H14	147.8°	145.0°
H5	C12	C14	H7	0.6°	0.0°
H6	C13	C15	H8	0.0°	0.0°
H7	C14	C15	H8	0.5°	0.0°
H9	C16	H10	H11	120.0°	119.9°

Release date:	2018-01-17
Definition date:	2017-05-11
Last modified:	2018-01-12
Release status:	REL
Processing site:	EBI
Derived from:	5NY6