7KB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C11	C10	sing	1.55Å	1.52Å
C11	C12	sing	1.55Å	1.54Å
C10	N1	sing	1.44Å	1.48Å
O1	S	doub	1.42Å	1.43Å
C12	N2	sing	1.44Å	1.49Å
N1	S	sing	1.66Å	1.63Å
N1	C14	sing	1.50Å	1.48Å
S	O	doub	1.42Å	1.43Å
S	C6	sing	1.76Å	1.77Å
N2	C13	sing	1.46Å	1.49Å
C	C1	sing	1.51Å	1.51Å
C7	C6	doub	1.36Å	1.37Å	Aromatic
C7	C8	sing	1.39Å	1.39Å	Aromatic
C6	C5	sing	1.40Å	1.44Å	Aromatic
C14	C13	sing	1.47Å	1.51Å
C1	C5	doub	1.41Å	1.44Å	Aromatic
C1	C2	sing	1.36Å	1.39Å	Aromatic
C5	C4	sing	1.42Å	1.43Å	Aromatic
C8	C9	doub	1.36Å	1.36Å	Aromatic
C9	C4	sing	1.40Å	1.42Å	Aromatic
C4	C3	doub	1.40Å	1.42Å	Aromatic
C2	N	doub	1.33Å	1.34Å	Aromatic
C3	N	sing	1.31Å	1.32Å	Aromatic
C2	H1	sing	1.08Å	1.08Å
C9	H2	sing	1.08Å	1.08Å
C10	H3	sing	1.09Å	1.10Å
C10	H4	sing	1.09Å	1.10Å
C3	H5	sing	1.08Å	1.08Å
C8	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C14	H8	sing	1.09Å	1.10Å
C14	H9	sing	1.09Å	1.10Å
C13	H10	sing	1.09Å	1.10Å
C13	H11	sing	1.09Å	1.10Å
N2	H12	sing	1.01Å	1.00Å
C12	H14	sing	1.09Å	1.10Å
C12	H15	sing	1.09Å	1.10Å
C11	H16	sing	1.09Å	1.10Å
C11	H17	sing	1.09Å	1.10Å
C	H18	sing	1.09Å	1.10Å
C	H19	sing	1.09Å	1.10Å
C	H20	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C10	C11	C12	113.5°	109.7°
C11	C10	N1	112.4°	116.2°
C11	C10	H3	108.7°	108.1°
C11	C10	H4	108.7°	107.9°
C10	C11	H16	108.4°	109.4°
C10	C11	H17	108.4°	109.4°
C11	C12	N2	113.2°	110.3°
C11	C12	H14	108.5°	109.3°
C11	C12	H15	108.5°	109.1°
C12	C11	H16	108.4°	109.5°
C12	C11	H17	108.5°	109.4°
C10	N1	S	120.7°	120.6°
C10	N1	C14	119.1°	118.8°
N1	C10	H3	108.8°	108.1°
N1	C10	H4	108.7°	108.2°
O1	S	N1	106.4°	106.4°
O1	S	O	119.4°	123.1°
O1	S	C6	110.3°	106.4°
C12	N2	C13	114.1°	106.1°
C12	N2	H12	108.3°	110.9°
N2	C12	H14	108.5°	109.4°
N2	C12	H15	108.5°	109.4°
S	N1	C14	117.2°	120.6°
N1	S	O	106.0°	106.4°
N1	S	C6	106.5°	107.3°
N1	C14	C13	112.5°	106.9°
N1	C14	H8	108.7°	109.9°
N1	C14	H9	108.7°	110.0°
O	S	C6	107.4°	106.4°
S	C6	C7	115.3°	120.2°
S	C6	C5	122.1°	120.3°
N2	C13	C14	110.4°	114.4°
N2	C13	H10	109.2°	108.5°
N2	C13	H11	109.2°	108.3°
C13	N2	H12	108.3°	111.0°
C	C1	C5	123.7°	120.7°
C	C1	C2	118.4°	120.6°
C1	C	H18	109.5°	109.5°
C1	C	H19	109.4°	109.5°
C1	C	H20	109.4°	109.5°
C6	C7	C8	120.7°	121.0°
C7	C6	C5	121.8°	119.5°
C6	C7	H7	119.6°	119.4°
C7	C8	C9	120.4°	121.1°
C7	C8	H6	119.8°	119.4°
C8	C7	H7	119.7°	119.5°
C6	C5	C1	128.2°	122.3°
C6	C5	C4	115.5°	119.6°
C13	C14	H8	108.8°	110.0°
C13	C14	H9	108.7°	110.0°
C14	C13	H10	109.2°	108.5°
C14	C13	H11	109.2°	108.5°
C5	C1	C2	117.8°	118.7°
C1	C5	C4	116.1°	118.2°
C1	C2	N	125.0°	121.9°
C1	C2	H1	117.5°	119.1°
C5	C4	C9	120.3°	119.3°
C5	C4	C3	118.0°	118.6°
C8	C9	C4	120.9°	119.6°
C8	C9	H2	119.6°	120.2°
C9	C8	H6	119.8°	119.5°
C9	C4	C3	121.7°	122.1°
C4	C9	H2	119.5°	120.2°
C4	C3	N	124.3°	119.9°
C4	C3	H5	117.9°	120.0°
C2	N	C3	117.6°	122.7°
N	C2	H1	117.5°	119.0°
N	C3	H5	117.9°	120.0°
H3	C10	H4	109.5°	108.0°
H8	C14	H9	109.4°	110.0°
H10	C13	H11	109.5°	108.5°
H14	C12	H15	109.5°	109.4°
H16	C11	H17	109.5°	109.4°
H18	C	H19	109.5°	109.4°
H18	C	H20	109.5°	109.4°
H19	C	H20	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C10	C11	C12	H16	120.6°	120.1°
C10	C11	C12	H17	120.6°	120.1°
C11	C10	N1	H3	120.4°	121.7°
C11	C10	N1	H4	120.4°	121.5°
C10	C11	C12	N2	89.4°	38.4°
C11	C10	N1	S	162.3°	90.4°
C11	C10	N1	C14	38.1°	89.5°
C11	C10	H3	H4	118.7°	116.6°
C10	C11	C12	H14	150.0°	158.6°
C10	C11	C12	H15	31.1°	81.8°
C10	C11	H16	H17	118.1°	119.9°
C12	C11	C10	N1	39.9°	41.2°
C11	C12	N2	H14	120.5°	120.3°
C11	C12	N2	H15	120.6°	120.0°
C11	C12	N2	C13	77.1°	100.0°
C12	C11	C10	H3	80.6°	163.0°
C12	C11	C10	H4	160.3°	80.4°
C11	C12	N2	H12	43.5°	139.4°
C11	C12	H14	H15	118.3°	119.5°
C12	C11	H16	H17	118.2°	119.9°
C10	N1	S	O1	20.6°	153.4°
C10	N1	S	C14	160.0°	179.9°
C10	N1	S	O	148.7°	20.5°
C10	N1	S	C6	97.1°	93.1°
C10	N1	C14	C13	92.4°	68.2°
N1	C10	H3	H4	118.7°	116.8°
C10	N1	C14	H8	147.2°	51.2°
C10	N1	C14	H9	28.1°	172.4°
N1	C10	C11	H16	80.7°	78.9°
N1	C10	C11	H17	160.5°	161.3°
O1	S	N1	O	128.1°	132.9°
O1	S	N1	C6	117.7°	113.5°
O1	S	N1	C14	179.4°	26.7°
O1	S	O	C6	126.5°	122.9°
O1	S	C6	C7	96.6°	99.5°
O1	S	C6	C5	93.3°	80.6°
C12	N2	C13	H12	120.7°	120.6°
C12	N2	C13	C14	59.2°	92.4°
C12	N2	C13	H10	179.3°	146.4°
C12	N2	C13	H11	61.0°	28.8°
N2	C12	H14	H15	118.3°	119.7°
N2	C12	C11	H16	31.2°	158.4°
N2	C12	C11	H17	150.0°	81.7°
N1	S	O	C6	113.6°	114.2°
N1	S	C6	C7	18.4°	14.1°
N1	S	C6	C5	151.7°	165.9°
S	N1	C14	C13	107.3°	111.7°
S	N1	C10	H3	41.8°	31.4°
S	N1	C10	H4	77.3°	148.1°
S	N1	C14	H8	13.2°	128.9°
S	N1	C14	H9	132.2°	7.7°
C14	N1	S	O	51.3°	159.6°
C14	N1	S	C6	62.9°	86.8°
N1	C14	C13	N2	75.7°	58.0°
N1	C14	C13	H8	120.4°	119.4°
N1	C14	C13	H9	120.4°	119.4°
C14	N1	C10	H3	158.5°	148.7°
C14	N1	C10	H4	82.3°	32.0°
N1	C14	H8	H9	118.6°	121.2°
N1	C14	C13	H10	164.2°	179.3°
N1	C14	C13	H11	44.5°	63.1°
O	S	C6	C7	131.7°	127.7°
O	S	C6	C5	38.5°	52.3°
S	C6	C7	C5	170.1°	180.0°
S	C6	C7	C8	165.4°	179.5°
S	C6	C5	C1	23.0°	0.8°
S	C6	C5	C4	162.3°	180.0°
S	C6	C7	H7	14.6°	0.0°
N2	C13	C14	H10	120.1°	121.2°
N2	C13	C14	H11	120.2°	121.1°
N2	C13	C14	H8	163.9°	61.3°
N2	C13	C14	H9	44.8°	177.4°
N2	C13	H10	H11	119.6°	117.5°
C13	N2	C12	H14	162.3°	139.8°
C13	N2	C12	H15	43.5°	20.0°
C	C1	C5	C6	9.2°	0.3°
C	C1	C5	C2	178.5°	180.0°
C	C1	C5	C4	165.4°	179.5°
C	C1	C2	N	171.4°	180.0°
C	C1	C2	H1	8.6°	0.3°
C1	C	H18	H19	120.0°	120.0°
C1	C	H18	H20	120.0°	120.0°
C1	C	H19	H20	120.0°	120.1°
C6	C7	C8	H7	180.0°	179.6°
C7	C6	C5	C1	167.5°	179.2°
C7	C6	C5	C4	7.1°	0.0°
C6	C7	C8	C9	0.6°	0.5°
C6	C7	C8	H6	179.4°	179.5°
C8	C7	C6	C5	4.7°	0.5°
C7	C8	C9	H6	180.0°	180.0°
C7	C8	C9	C4	3.0°	0.0°
C7	C8	C9	H2	177.0°	180.0°
C6	C5	C1	C4	174.6°	179.2°
C6	C5	C1	C2	172.3°	179.7°
C6	C5	C4	C9	4.7°	0.5°
C6	C5	C4	C3	173.1°	180.0°
C5	C6	C7	H7	175.3°	179.9°
C13	C14	H8	H9	118.7°	121.3°
C14	C13	H10	H11	119.6°	117.7°
C14	C13	N2	H12	61.5°	147.0°
C1	C5	C4	C9	170.6°	179.8°
C1	C5	C4	C3	11.6°	0.8°
C5	C1	C2	N	7.2°	0.0°
C5	C1	C2	H1	172.8°	179.7°
C5	C1	C	H18	89.2°	83.4°
C5	C1	C	H19	150.8°	156.7°
C5	C1	C	H20	30.8°	36.6°
C2	C1	C5	C4	13.1°	0.5°
C1	C2	N	H1	180.0°	179.7°
C1	C2	N	C3	1.0°	0.2°
C2	C1	C	H18	89.3°	96.6°
C2	C1	C	H19	30.7°	23.3°
C2	C1	C	H20	150.7°	143.4°
C5	C4	C9	C8	0.1°	0.5°
C5	C4	C9	C3	177.7°	179.4°
C5	C4	C3	N	3.9°	0.5°
C5	C4	C9	H2	179.9°	179.5°
C5	C4	C3	H5	176.2°	180.0°
C8	C9	C4	H2	180.0°	180.0°
C8	C9	C4	C3	177.9°	180.0°
C9	C8	C7	H7	179.5°	179.9°
C9	C4	C3	N	178.4°	180.0°
C9	C4	C3	H5	1.6°	0.5°
C4	C9	C8	H6	177.0°	179.9°
C4	C3	N	C2	2.7°	0.0°
C4	C3	N	H5	180.0°	179.5°
C3	C4	C9	H2	2.1°	0.0°
C2	N	C3	H5	177.2°	179.5°
C3	N	C2	H1	179.0°	180.0°
H2	C9	C8	H6	3.0°	0.0°
H3	C10	C11	H16	158.8°	42.9°
H3	C10	C11	H17	40.0°	77.0°
H4	C10	C11	H16	39.7°	159.5°
H4	C10	C11	H17	79.1°	39.7°
H6	C8	C7	H7	0.6°	0.0°
H8	C14	C13	H10	43.7°	59.9°
H8	C14	C13	H11	76.0°	177.6°
H9	C14	C13	H10	75.4°	61.3°
H9	C14	C13	H11	164.9°	56.3°
H10	C13	N2	H12	58.6°	25.8°
H11	C13	N2	H12	178.3°	91.8°
H12	N2	C12	H14	77.0°	19.1°
H12	N2	C12	H15	164.1°	100.6°
H14	C12	C11	H16	89.4°	81.3°
H14	C12	C11	H17	29.4°	38.5°
H15	C12	C11	H16	151.7°	38.3°
H15	C12	C11	H17	89.5°	158.1°
H18	C	H19	H20	120.0°	119.9°

Release date:	2018-06-06
Definition date:	2016-11-04
Last modified:	2018-06-01
Release status:	REL
Processing site:	EBI
Derived from:	5M6Y