A36

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S	N1	sing	1.66Å	1.68Å
S	O1	doub	1.42Å	1.42Å
S	O2	doub	1.42Å	1.42Å
S	C4	sing	1.81Å	1.79Å
N1	C11	sing	1.47Å	1.48Å
C2	C3	sing	1.38Å	1.41Å	Aromatic
C2	C10	doub	1.38Å	1.39Å	Aromatic
N2	C12	sing	1.47Å	1.50Å
N2	C13	sing	1.47Å	1.51Å
N2	C15	sing	1.47Å	1.50Å
C3	C4	sing	1.51Å	1.52Å
C3	C7	doub	1.38Å	1.42Å	Aromatic
C6	C15	sing	1.53Å	1.53Å
C7	C8	sing	1.38Å	1.40Å	Aromatic
C8	C9	doub	1.38Å	1.40Å	Aromatic
C9	C10	sing	1.38Å	1.39Å	Aromatic
C9	F01	sing	1.35Å	1.39Å
C11	C12	sing	1.53Å	1.54Å
C13	C14	sing	1.53Å	1.52Å
N1	H1	sing	0.97Å	1.00Å
C4	H41C	sing	1.09Å	1.10Å
C4	H42C	sing	1.09Å	1.10Å
C11	H111	sing	1.09Å	1.10Å
C11	H112	sing	1.09Å	1.10Å
C2	H2	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C12	H121	sing	1.09Å	1.10Å
C12	H122	sing	1.09Å	1.10Å
C13	H131	sing	1.09Å	1.10Å
C13	H132	sing	1.09Å	1.10Å
C15	H151	sing	1.09Å	1.10Å
C15	H152	sing	1.09Å	1.10Å
C7	H7	sing	1.08Å	1.08Å
C6	H61C	sing	1.09Å	1.10Å
C6	H62C	sing	1.09Å	1.10Å
C6	H63C	sing	1.09Å	1.10Å
C8	H8	sing	1.08Å	1.08Å
C14	H141	sing	1.09Å	1.10Å
C14	H142	sing	1.09Å	1.10Å
C14	H143	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	S	O1	106.6°	104.3°
N1	S	O2	104.9°	104.3°
N1	S	C4	109.4°	104.5°
S	N1	C11	117.0°	120.0°
S	N1	H1	107.6°	120.0°
O1	S	O2	120.1°	121.0°
O1	S	C4	108.1°	110.6°
O2	S	C4	107.4°	110.5°
S	C4	C3	113.4°	109.5°
S	C4	H41C	108.5°	109.5°
S	C4	H42C	108.5°	109.5°
N1	C11	C12	115.1°	109.5°
C11	N1	H1	107.5°	120.0°
N1	C11	H111	108.0°	109.4°
N1	C11	H112	108.0°	109.5°
C3	C2	C10	121.8°	120.1°
C2	C3	C4	119.7°	120.0°
C2	C3	C7	118.0°	120.0°
C3	C2	H2	119.1°	120.0°
C2	C10	C9	118.4°	119.9°
C10	C2	H2	119.1°	119.9°
C2	C10	H10	120.8°	120.0°
C12	N2	C13	112.3°	111.0°
C12	N2	C15	113.4°	111.1°
N2	C12	C11	108.7°	109.5°
N2	C12	H121	109.7°	109.4°
N2	C12	H122	109.7°	109.5°
C13	N2	C15	110.2°	110.9°
N2	C13	C14	110.4°	109.5°
N2	C13	H131	109.2°	109.4°
N2	C13	H132	109.2°	109.5°
N2	C15	C6	111.6°	109.5°
N2	C15	H151	108.9°	109.5°
N2	C15	H152	108.9°	109.4°
C4	C3	C7	122.3°	120.0°
C3	C4	H41C	108.5°	109.5°
C3	C4	H42C	108.5°	109.4°
C3	C7	C8	121.2°	120.0°
C3	C7	H7	119.4°	120.0°
C6	C15	H151	108.9°	109.5°
C6	C15	H152	108.9°	109.4°
C15	C6	H61C	109.5°	109.5°
C15	C6	H62C	109.5°	109.5°
C15	C6	H63C	109.5°	109.5°
C7	C8	C9	118.1°	120.0°
C8	C7	H7	119.4°	120.0°
C7	C8	H8	120.9°	120.0°
C8	C9	C10	122.5°	120.0°
C8	C9	F01	119.5°	120.0°
C9	C8	H8	121.0°	120.0°
C10	C9	F01	118.0°	120.0°
C9	C10	H10	120.8°	120.0°
C12	C11	H111	108.0°	109.5°
C12	C11	H112	108.1°	109.5°
C11	C12	H121	109.7°	109.5°
C11	C12	H122	109.7°	109.5°
C14	C13	H131	109.3°	109.5°
C14	C13	H132	109.2°	109.5°
C13	C14	H141	109.5°	109.5°
C13	C14	H142	109.4°	109.4°
C13	C14	H143	109.5°	109.5°
H41C	C4	H42C	109.5°	109.5°
H111	C11	H112	109.5°	109.5°
H121	C12	H122	109.5°	109.4°
H131	C13	H132	109.5°	109.5°
H151	C15	H152	109.5°	109.5°
H61C	C6	H62C	109.5°	109.5°
H61C	C6	H63C	109.5°	109.4°
H62C	C6	H63C	109.5°	109.4°
H141	C14	H142	109.5°	109.5°
H141	C14	H143	109.4°	109.5°
H142	C14	H143	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	S	O1	O2	118.8°	116.7°
N1	S	O1	C4	117.5°	111.8°
N1	S	O2	C4	116.3°	111.7°
S	N1	C11	H1	121.1°	180.0°
N1	S	C4	C3	59.4°	180.0°
S	N1	C11	C12	109.6°	165.0°
N1	S	C4	H41C	179.9°	60.0°
N1	S	C4	H42C	61.2°	60.0°
S	N1	C11	H111	129.6°	75.0°
S	N1	C11	H112	11.2°	45.0°
O1	S	O2	C4	124.0°	131.5°
O1	S	N1	C11	173.4°	178.9°
O1	S	C4	C3	56.3°	68.3°
O1	S	N1	H1	52.3°	1.1°
O1	S	C4	H41C	64.3°	171.6°
O1	S	C4	H42C	176.9°	51.6°
O2	S	N1	C11	45.0°	51.1°
O2	S	C4	C3	172.7°	68.4°
O2	S	N1	H1	76.1°	128.9°
O2	S	C4	H41C	66.7°	51.6°
O2	S	C4	H42C	52.1°	171.7°
C4	S	N1	C11	70.0°	65.0°
S	C4	C3	C2	100.1°	90.0°
S	C4	C3	H41C	120.6°	120.0°
S	C4	C3	H42C	120.6°	120.0°
S	C4	C3	C7	79.8°	90.0°
C4	S	N1	H1	168.9°	115.0°
S	C4	H41C	H42C	118.2°	120.0°
N1	C11	C12	N2	66.7°	180.0°
N1	C11	C12	H111	120.8°	120.0°
N1	C11	C12	H112	120.8°	120.0°
N1	C11	H111	H112	117.4°	120.0°
N1	C11	C12	H121	173.4°	60.0°
N1	C11	C12	H122	53.2°	60.0°
C3	C2	C10	H2	180.0°	179.8°
C2	C3	C4	C7	179.9°	180.0°
C2	C3	C7	C8	0.5°	NaN°
C3	C2	C10	C9	0.3°	0.1°
C2	C3	C4	H41C	139.4°	30.0°
C2	C3	C4	H42C	20.5°	150.0°
C3	C2	C10	H10	179.7°	180.0°
C2	C3	C7	H7	179.5°	180.0°
C10	C2	C3	C4	179.3°	180.0°
C10	C2	C3	C7	0.6°	0.0°
C2	C10	C9	C8	0.0°	0.0°
C2	C10	C9	H10	180.0°	180.0°
C2	C10	C9	F01	179.7°	180.0°
C12	N2	C13	C15	127.5°	124.0°
C12	N2	C15	C6	62.7°	75.8°
N2	C12	C11	H121	119.9°	120.0°
N2	C12	C11	H122	119.9°	120.0°
C12	N2	C13	C14	73.1°	163.8°
N2	C12	C11	H111	172.5°	60.0°
N2	C12	C11	H112	54.1°	60.0°
N2	C12	H121	H122	120.4°	119.9°
C12	N2	C13	H131	166.7°	43.8°
C12	N2	C13	H132	47.0°	76.2°
C12	N2	C15	H151	177.0°	164.2°
C12	N2	C15	H152	57.6°	44.2°
C13	N2	C15	C6	64.3°	160.2°
C13	N2	C12	C11	116.9°	66.0°
N2	C13	C14	H131	120.1°	119.9°
N2	C13	C14	H132	120.1°	120.0°
C13	N2	C12	H121	3.0°	173.9°
C13	N2	C12	H122	123.2°	54.0°
N2	C13	H131	H132	119.6°	120.0°
C13	N2	C15	H151	56.1°	40.2°
C13	N2	C15	H152	175.5°	79.8°
N2	C13	C14	H141	180.0°	53.0°
N2	C13	C14	H142	60.0°	173.0°
N2	C13	C14	H143	60.0°	67.1°
N2	C15	C6	H151	120.3°	120.1°
N2	C15	C6	H152	120.3°	119.9°
C15	N2	C12	C11	117.3°	170.0°
C15	N2	C13	C14	159.3°	72.2°
C15	N2	C12	H121	122.8°	50.0°
C15	N2	C12	H122	2.5°	69.9°
C15	N2	C13	H131	39.2°	167.8°
C15	N2	C13	H132	80.5°	47.8°
N2	C15	H151	H152	119.0°	120.0°
N2	C15	C6	H61C	180.0°	175.9°
N2	C15	C6	H62C	60.0°	55.8°
N2	C15	C6	H63C	60.0°	64.1°
C4	C3	C7	C8	179.4°	180.0°
C3	C4	H41C	H42C	118.2°	119.9°
C4	C3	C2	H2	0.7°	0.2°
C4	C3	C7	H7	0.6°	0.1°
C3	C7	C8	H7	180.0°	180.0°
C3	C7	C8	C9	0.1°	0.0°
C7	C3	C4	H41C	40.8°	150.0°
C7	C3	C4	H42C	159.6°	30.0°
C7	C3	C2	H2	179.4°	179.7°
C3	C7	C8	H8	179.8°	179.9°
C6	C15	H151	H152	119.0°	120.0°
C15	C6	H61C	H62C	120.0°	120.1°
C15	C6	H61C	H63C	120.0°	120.0°
C15	C6	H62C	H63C	120.0°	120.0°
C7	C8	C9	H8	180.0°	179.9°
C7	C8	C9	C10	0.1°	0.0°
C7	C8	C9	F01	179.8°	179.9°
C8	C9	C10	F01	179.8°	180.0°
C8	C9	C10	H10	180.0°	180.0°
C9	C8	C7	H7	179.9°	179.9°
C9	C10	C2	H2	179.6°	179.7°
C10	C9	C8	H8	179.9°	179.9°
F01	C9	C10	H10	0.2°	0.0°
F01	C9	C8	H8	0.2°	0.0°
C12	C11	N1	H1	11.5°	15.0°
C12	C11	H111	H112	117.5°	120.0°
C11	C12	H121	H122	120.4°	120.1°
C14	C13	H131	H132	119.6°	120.0°
C13	C14	H141	H142	120.0°	119.9°
C13	C14	H141	H143	120.0°	120.0°
C13	C14	H142	H143	120.0°	119.9°
H1	N1	C11	H111	109.3°	105.0°
H1	N1	C11	H112	132.3°	135.0°
H111	C11	C12	H121	52.6°	59.9°
H111	C11	C12	H122	67.6°	180.0°
H112	C11	C12	H121	65.8°	179.9°
H112	C11	C12	H122	174.0°	60.0°
H2	C2	C10	H10	0.3°	0.2°
H131	C13	C14	H141	59.9°	66.9°
H131	C13	C14	H142	179.9°	53.1°
H131	C13	C14	H143	60.1°	173.0°
H132	C13	C14	H141	59.9°	173.0°
H132	C13	C14	H142	60.1°	67.0°
H132	C13	C14	H143	179.9°	52.9°
H151	C15	C6	H61C	59.7°	64.0°
H151	C15	C6	H62C	179.7°	175.9°
H151	C15	C6	H63C	60.3°	55.9°
H152	C15	C6	H61C	59.7°	56.0°
H152	C15	C6	H62C	60.3°	64.1°
H152	C15	C6	H63C	179.7°	176.0°
H7	C7	C8	H8	0.2°	0.0°
H61C	C6	H62C	H63C	120.0°	119.9°
H141	C14	H142	H143	120.0°	120.1°

Release date:	2013-09-04
Definition date:	2012-08-24
Last modified:	2014-04-16
Release status:	REL
Processing site:	EBI
Derived from:	4B80