R92

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C14	C12	doub	1.38Å	1.38Å	Aromatic
C14	C15	sing	1.38Å	1.39Å	Aromatic
C12	C11	sing	1.39Å	1.42Å	Aromatic
C15	C13	doub	1.38Å	1.39Å	Aromatic
C11	O11	sing	1.36Å	1.38Å
C11	C10	doub	1.39Å	1.40Å	Aromatic
C13	C10	sing	1.38Å	1.41Å	Aromatic
C10	C9	sing	1.51Å	1.51Å
C9	C16	sing	1.53Å	1.55Å
C9	N8	sing	1.46Å	1.44Å
N8	C	sing	1.35Å	1.35Å
C	O7	doub	1.22Å	1.26Å
C	C3	sing	1.48Å	1.48Å
C4	C3	doub	1.40Å	1.41Å	Aromatic
C4	C5	sing	1.38Å	1.40Å	Aromatic
C3	C2	sing	1.40Å	1.38Å	Aromatic
C5	C6	doub	1.38Å	1.39Å	Aromatic
C2	C1	doub	1.38Å	1.40Å	Aromatic
C6	C1	sing	1.38Å	1.40Å	Aromatic
C6	CL6	sing	1.74Å	1.70Å
C1	S	sing	1.76Å	1.67Å
S	O1	doub	1.42Å	1.43Å
S	O2	doub	1.42Å	1.43Å
S	N1	sing	1.66Å	1.58Å
N1	H1	sing	0.97Å	1.00Å
N1	H2	sing	0.97Å	1.00Å
C5	H3	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C2	H5	sing	1.08Å	1.08Å
N8	H6	sing	0.97Å	1.00Å
C9	H7	sing	1.09Å	1.10Å
C16	H8	sing	1.09Å	1.10Å
C16	H9	sing	1.09Å	1.10Å
C16	H10	sing	1.09Å	1.10Å
O11	H11	sing	0.97Å	0.95Å
C12	H12	sing	1.08Å	1.08Å
C14	H13	sing	1.08Å	1.08Å
C15	H14	sing	1.08Å	1.08Å
C13	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C12	C14	C15	120.0°	120.1°
C14	C12	C11	118.2°	120.0°
C14	C12	H12	120.9°	120.0°
C12	C14	H13	120.0°	120.0°
C14	C15	C13	121.2°	120.1°
C15	C14	H13	120.0°	119.9°
C14	C15	H14	119.4°	120.0°
C12	C11	O11	116.9°	120.0°
C12	C11	C10	123.5°	119.9°
C11	C12	H12	120.9°	120.0°
C15	C13	C10	121.2°	120.0°
C13	C15	H14	119.4°	119.9°
C15	C13	H15	119.4°	120.0°
O11	C11	C10	119.6°	120.1°
C11	O11	H11	109.5°	114.0°
C11	C10	C13	115.9°	119.9°
C11	C10	C9	124.6°	120.0°
C13	C10	C9	119.5°	120.0°
C10	C13	H15	119.4°	120.0°
C10	C9	C16	114.1°	109.5°
C10	C9	N8	113.3°	109.5°
C10	C9	H7	107.7°	109.5°
C16	C9	N8	105.7°	109.5°
C16	C9	H7	107.3°	109.5°
C9	C16	H8	109.5°	109.5°
C9	C16	H9	109.5°	109.4°
C9	C16	H10	109.5°	109.5°
C9	N8	C	121.7°	120.0°
C9	N8	H6	119.1°	120.0°
N8	C9	H7	108.6°	109.5°
N8	C	O7	123.8°	120.0°
N8	C	C3	115.1°	120.0°
C	N8	H6	119.1°	120.0°
O7	C	C3	121.1°	120.0°
C	C3	C4	121.1°	120.1°
C	C3	C2	117.5°	120.2°
C3	C4	C5	119.8°	119.9°
C4	C3	C2	121.3°	119.7°
C3	C4	H4	120.1°	120.1°
C4	C5	C6	118.9°	120.1°
C4	C5	H3	120.5°	119.9°
C5	C4	H4	120.1°	120.0°
C3	C2	C1	119.0°	119.8°
C3	C2	H5	120.5°	120.0°
C5	C6	C1	121.0°	120.3°
C5	C6	CL6	120.4°	119.9°
C6	C5	H3	120.6°	119.9°
C2	C1	C6	120.0°	120.2°
C2	C1	S	116.1°	119.9°
C1	C2	H5	120.5°	120.1°
C1	C6	CL6	118.6°	119.9°
C6	C1	S	123.8°	119.9°
C1	S	O1	108.0°	106.4°
C1	S	O2	111.3°	106.4°
C1	S	N1	100.4°	107.2°
O1	S	O2	109.9°	123.2°
O1	S	N1	113.2°	106.4°
O2	S	N1	113.5°	106.4°
S	N1	H1	109.5°	120.0°
S	N1	H2	109.5°	120.0°
H1	N1	H2	109.4°	120.0°
H8	C16	H9	109.4°	109.5°
H8	C16	H10	109.5°	109.5°
H9	C16	H10	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C12	C14	C15	H13	180.0°	180.0°
C14	C12	C11	H12	180.0°	180.0°
C12	C14	C15	C13	0.1°	0.3°
C14	C12	C11	O11	179.8°	180.0°
C14	C12	C11	C10	0.1°	0.1°
C12	C14	C15	H14	179.9°	180.0°
C15	C14	C12	C11	0.5°	0.0°
C14	C15	C13	H14	180.0°	179.7°
C14	C15	C13	C10	0.7°	0.5°
C15	C14	C12	H12	179.5°	179.9°
C14	C15	C13	H15	179.3°	180.0°
C12	C11	O11	C10	179.7°	179.9°
C12	C11	C10	C13	0.6°	0.3°
C12	C11	C10	C9	178.2°	180.0°
C12	C11	O11	H11	180.0°	90.0°
C11	C12	C14	H13	179.4°	180.0°
C15	C13	C10	C11	1.0°	0.6°
C15	C13	C10	H15	180.0°	179.5°
C15	C13	C10	C9	178.7°	179.8°
C13	C15	C14	H13	179.8°	179.8°
O11	C11	C10	C13	179.1°	179.8°
O11	C11	C10	C9	1.5°	0.1°
O11	C11	C12	H12	0.2°	0.0°
C11	C10	C13	C9	177.7°	179.7°
C11	C10	C9	C16	69.1°	86.8°
C11	C10	C9	N8	169.9°	153.2°
C11	C10	C9	H7	49.9°	33.1°
C10	C11	O11	H11	0.3°	90.0°
C10	C11	C12	H12	179.9°	179.9°
C11	C10	C13	H15	179.0°	179.9°
C13	C10	C9	C16	108.4°	92.8°
C13	C10	C9	N8	12.6°	27.1°
C13	C10	C9	H7	132.6°	147.2°
C10	C13	C15	H14	179.3°	179.7°
C10	C9	C16	N8	125.2°	120.0°
C10	C9	C16	H7	119.1°	120.0°
C10	C9	N8	H7	119.5°	120.0°
C10	C9	N8	C	88.0°	152.7°
C10	C9	N8	H6	92.0°	27.3°
C10	C9	C16	H8	180.0°	60.0°
C10	C9	C16	H9	60.0°	180.0°
C10	C9	C16	H10	60.0°	60.0°
C9	C10	C13	H15	1.3°	0.3°
C16	C9	N8	H7	114.8°	120.0°
C16	C9	N8	C	146.3°	87.4°
C16	C9	N8	H6	33.6°	92.7°
C9	C16	H8	H9	120.0°	120.0°
C9	C16	H8	H10	120.0°	120.0°
C9	C16	H9	H10	120.0°	120.0°
C9	N8	C	H6	180.0°	179.9°
C9	N8	C	O7	0.9°	0.1°
C9	N8	C	C3	178.2°	180.0°
N8	C9	C16	H8	54.8°	180.0°
N8	C9	C16	H9	65.2°	60.0°
N8	C9	C16	H10	174.8°	60.0°
N8	C	O7	C3	179.0°	180.0°
N8	C	C3	C4	60.4°	0.0°
N8	C	C3	C2	117.5°	179.8°
C	N8	C9	H7	31.5°	32.7°
O7	C	C3	C4	120.5°	180.0°
O7	C	C3	C2	61.6°	0.2°
O7	C	N8	H6	179.2°	180.0°
C	C3	C4	C2	177.8°	179.8°
C	C3	C4	C5	179.3°	180.0°
C	C3	C2	C1	179.4°	179.7°
C	C3	C4	H4	0.7°	0.3°
C	C3	C2	H5	0.6°	0.1°
C3	C	N8	H6	1.8°	0.0°
C3	C4	C5	H4	180.0°	179.7°
C3	C4	C5	C6	0.7°	0.0°
C4	C3	C2	C1	1.5°	0.5°
C3	C4	C5	H3	179.3°	180.0°
C4	C3	C2	H5	178.5°	179.9°
C5	C4	C3	C2	1.5°	0.2°
C4	C5	C6	H3	180.0°	180.0°
C4	C5	C6	C1	0.1°	0.0°
C4	C5	C6	CL6	179.5°	179.7°
C3	C2	C1	H5	180.0°	179.6°
C3	C2	C1	C6	0.8°	0.5°
C3	C2	C1	S	179.1°	179.5°
C2	C3	C4	H4	178.5°	179.9°
C5	C6	C1	C2	0.1°	0.3°
C5	C6	C1	CL6	179.6°	179.7°
C5	C6	C1	S	179.8°	179.7°
C6	C5	C4	H4	179.2°	179.7°
C2	C1	C6	S	179.9°	180.0°
C2	C1	C6	CL6	179.4°	180.0°
C2	C1	S	O1	34.7°	131.4°
C2	C1	S	O2	86.1°	1.5°
C2	C1	S	N1	153.5°	115.0°
C6	C1	S	O1	145.4°	48.6°
C6	C1	S	O2	93.8°	178.5°
C6	C1	S	N1	26.6°	65.0°
C1	C6	C5	H3	179.9°	180.0°
C6	C1	C2	H5	179.2°	179.9°
CL6	C6	C1	S	0.6°	0.0°
CL6	C6	C5	H3	0.5°	0.3°
C1	S	O1	O2	121.7°	122.9°
C1	S	O1	N1	110.3°	114.1°
C1	S	O2	N1	112.4°	114.1°
C1	S	N1	H1	180.0°	0.0°
C1	S	N1	H2	60.0°	180.0°
S	C1	C2	H5	0.9°	0.1°
O1	S	O2	N1	127.9°	123.0°
O1	S	N1	H1	65.1°	113.5°
O1	S	N1	H2	174.9°	66.5°
O2	S	N1	H1	61.1°	113.5°
O2	S	N1	H2	58.9°	66.5°
S	N1	H1	H2	120.0°	180.0°
H3	C5	C4	H4	0.7°	0.3°
H6	N8	C9	H7	148.5°	147.3°
H7	C9	C16	H8	60.9°	60.0°
H7	C9	C16	H9	179.1°	60.0°
H7	C9	C16	H10	59.1°	180.0°
H8	C16	H9	H10	120.0°	120.0°
H12	C12	C14	H13	0.5°	0.0°
H13	C14	C15	H14	0.1°	0.1°
H14	C15	C13	H15	0.7°	0.3°

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