VJP

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	N	sing	1.40Å	1.35Å
C	C1	doub	1.39Å	1.40Å	Aromatic
C	C5	sing	1.39Å	1.40Å	Aromatic
O	S	doub	1.42Å	1.43Å
S	N1	sing	1.66Å	1.69Å
S	O1	doub	1.42Å	1.43Å
S	C3	sing	1.76Å	1.76Å
C1	C2	sing	1.38Å	1.39Å	Aromatic
N1	C6	sing	1.46Å	1.49Å
N1	C10	sing	1.33Å	1.40Å
C2	C3	doub	1.38Å	1.39Å	Aromatic
O2	C10	doub	1.21Å	1.22Å
C3	C4	sing	1.38Å	1.39Å	Aromatic
C4	C5	doub	1.38Å	1.38Å	Aromatic
C6	C7	sing	1.53Å	1.51Å
C7	C8	sing	1.53Å	1.51Å
C8	C9	sing	1.53Å	1.52Å
C9	C10	sing	1.50Å	1.51Å
N	HN	sing	0.97Å	1.00Å
N	HNA	sing	0.97Å	1.00Å
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.09Å	1.10Å
C6	H6A	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C7	H7A	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C8	H8A	sing	1.09Å	1.10Å
C9	H9	sing	1.09Å	1.10Å
C9	H9A	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N	C	C1	120.9°	120.1°
N	C	C5	120.7°	120.0°
C	N	HN	109.5°	120.0°
C	N	HNA	109.5°	120.1°
C1	C	C5	118.4°	119.9°
C	C1	C2	120.9°	119.9°
C	C1	H1	119.6°	120.0°
C	C5	C4	121.1°	119.9°
C	C5	H5	119.5°	120.0°
O	S	N1	105.0°	106.3°
O	S	O1	119.8°	123.2°
O	S	C3	107.3°	106.4°
N1	S	O1	108.5°	106.4°
N1	S	C3	108.0°	107.2°
S	N1	C6	121.0°	118.0°
S	N1	C10	124.0°	117.9°
O1	S	C3	107.7°	106.4°
S	C3	C2	119.7°	119.9°
S	C3	C4	119.7°	119.9°
C1	C2	C3	119.5°	120.0°
C2	C1	H1	119.5°	120.0°
C1	C2	H2	120.2°	120.0°
C6	N1	C10	115.0°	124.1°
N1	C6	C7	112.2°	110.5°
N1	C6	H6	108.8°	109.3°
N1	C6	H6A	108.8°	109.3°
N1	C10	O2	116.0°	118.3°
N1	C10	C9	124.5°	123.4°
C2	C3	C4	120.6°	120.2°
C3	C2	H2	120.3°	120.0°
O2	C10	C9	119.6°	118.3°
C3	C4	C5	119.5°	120.1°
C3	C4	H4	120.3°	120.0°
C5	C4	H4	120.2°	120.0°
C4	C5	H5	119.5°	120.0°
C6	C7	C8	111.0°	108.7°
C7	C6	H6	108.8°	109.3°
C7	C6	H6A	108.8°	109.4°
C6	C7	H7	109.1°	109.6°
C6	C7	H7A	109.1°	109.5°
C7	C8	C9	112.1°	108.4°
C8	C7	H7	109.1°	109.6°
C8	C7	H7A	109.1°	109.7°
C7	C8	H8	108.8°	109.7°
C7	C8	H8A	108.8°	109.6°
C8	C9	C10	116.4°	110.0°
C9	C8	H8	108.8°	109.7°
C9	C8	H8A	108.8°	109.7°
C8	C9	H9	107.7°	109.4°
C8	C9	H9A	107.7°	109.4°
C10	C9	H9	107.7°	109.5°
C10	C9	H9A	107.7°	109.2°
HN	N	HNA	109.4°	119.9°
H6	C6	H6A	109.5°	109.1°
H7	C7	H7A	109.5°	109.7°
H8	C8	H8A	109.5°	109.7°
H9	C9	H9A	109.5°	109.2°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	C	C1	C5	178.9°	179.8°
N	C	C1	C2	179.1°	179.9°
N	C	C5	C4	177.9°	179.8°
C	N	HN	HNA	120.0°	180.0°
N	C	C1	H1	0.9°	0.0°
N	C	C5	H5	2.1°	0.0°
C	C1	C2	H1	180.0°	179.9°
C	C1	C2	C3	0.8°	0.1°
C1	C	C5	C4	1.0°	0.4°
C1	C	N	HN	180.0°	0.0°
C1	C	N	HNA	60.0°	180.0°
C	C1	C2	H2	179.2°	180.0°
C1	C	C5	H5	179.0°	179.8°
C5	C	C1	C2	0.2°	0.2°
C	C5	C4	C3	3.3°	0.5°
C	C5	C4	H5	180.0°	179.7°
C5	C	N	HN	1.1°	179.8°
C5	C	N	HNA	121.1°	0.2°
C5	C	C1	H1	179.8°	179.8°
C	C5	C4	H4	176.8°	179.7°
O	S	N1	O1	129.3°	132.9°
O	S	N1	C3	114.2°	113.5°
O	S	O1	C3	122.9°	123.0°
O	S	N1	C6	16.8°	23.5°
O	S	N1	C10	166.1°	156.2°
O	S	C3	C2	26.2°	156.5°
O	S	C3	C4	151.2°	23.5°
N1	S	O1	C3	116.6°	114.1°
S	N1	C6	C10	177.4°	179.7°
N1	S	C3	C2	86.5°	90.0°
S	N1	C10	O2	9.5°	2.2°
N1	S	C3	C4	96.0°	90.0°
S	N1	C6	C7	142.3°	161.0°
S	N1	C10	C9	171.5°	178.1°
S	N1	C6	H6	97.3°	78.8°
S	N1	C6	H6A	21.9°	40.6°
O1	S	N1	C6	112.5°	156.4°
O1	S	N1	C10	64.6°	23.3°
O1	S	C3	C2	156.5°	23.5°
O1	S	C3	C4	20.9°	156.4°
S	C3	C2	C1	179.5°	179.9°
C3	S	N1	C6	131.0°	90.0°
C3	S	N1	C10	51.9°	90.3°
S	C3	C2	C4	177.4°	179.9°
S	C3	C4	C5	178.3°	179.8°
S	C3	C2	H2	0.5°	0.0°
S	C3	C4	H4	1.7°	0.0°
C1	C2	C3	H2	180.0°	179.9°
C1	C2	C3	C4	3.1°	0.0°
C6	N1	C10	O2	167.8°	178.1°
N1	C6	C7	H6	120.4°	120.3°
N1	C6	C7	H6A	120.4°	120.4°
N1	C6	C7	C8	62.1°	50.7°
C6	N1	C10	C9	11.2°	1.6°
N1	C6	H6	H6A	118.7°	119.4°
N1	C6	C7	H7	177.7°	170.5°
N1	C6	C7	H7A	58.1°	69.1°
N1	C10	O2	C9	179.0°	179.8°
C10	N1	C6	C7	40.3°	18.7°
N1	C10	C9	C8	2.5°	17.1°
C10	N1	C6	H6	80.1°	101.5°
C10	N1	C6	H6A	160.7°	139.1°
N1	C10	C9	H9	123.5°	137.4°
N1	C10	C9	H9A	118.6°	103.0°
C2	C3	C4	C5	4.3°	0.3°
C3	C2	C1	H1	179.1°	180.0°
C2	C3	C4	H4	175.7°	180.0°
O2	C10	C9	C8	176.5°	162.6°
O2	C10	C9	H9	55.5°	42.3°
O2	C10	C9	H9A	62.5°	77.3°
C3	C4	C5	H4	180.0°	179.7°
C4	C3	C2	H2	176.9°	179.9°
C3	C4	C5	H5	176.8°	179.7°
C6	C7	C8	H7	120.2°	119.7°
C6	C7	C8	H7A	120.2°	119.7°
C6	C7	C8	C9	51.9°	67.5°
C7	C6	H6	H6A	118.7°	119.6°
C6	C7	H7	H7A	119.3°	120.3°
C6	C7	C8	H8	68.5°	52.2°
C6	C7	C8	H8A	172.3°	172.8°
C7	C8	C9	H8	120.4°	119.8°
C7	C8	C9	H8A	120.4°	119.7°
C7	C8	C9	C10	22.8°	48.7°
C8	C7	C6	H6	58.4°	69.5°
C8	C7	C6	H6A	177.5°	171.1°
C8	C7	H7	H7A	119.3°	120.5°
C7	C8	H8	H8A	118.8°	120.5°
C7	C8	C9	H9	143.8°	169.1°
C7	C8	C9	H9A	98.2°	71.3°
C8	C9	C10	H9	121.0°	120.3°
C8	C9	C10	H9A	121.0°	120.1°
C9	C8	C7	H7	172.1°	172.7°
C9	C8	C7	H7A	68.3°	52.2°
C9	C8	H8	H8A	118.8°	120.6°
C8	C9	H9	H9A	116.9°	119.8°
C10	C9	C8	H8	97.6°	71.0°
C10	C9	C8	H8A	143.2°	168.4°
C10	C9	H9	H9A	116.8°	119.6°
H1	C1	C2	H2	0.9°	0.1°
H4	C4	C5	H5	3.2°	0.0°
H6	C6	C7	H7	61.8°	50.3°
H6	C6	C7	H7A	178.6°	170.7°
H6A	C6	C7	H7	57.3°	69.1°
H6A	C6	C7	H7A	62.2°	51.3°
H7	C7	C8	H8	51.7°	67.5°
H7	C7	C8	H8A	67.5°	53.0°
H7A	C7	C8	H8	171.3°	172.0°
H7A	C7	C8	H8A	52.1°	67.5°
H8	C8	C9	H9	23.4°	49.3°
H8	C8	C9	H9A	141.4°	169.0°
H8A	C8	C9	H9	95.8°	71.2°
H8A	C8	C9	H9A	22.2°	48.4°

Release date:	2015-03-04
Definition date:	2014-07-02
Last modified:	2015-02-27
Release status:	REL
Processing site:	EBI
Derived from:	4urz