CGT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	S1	sing	1.81Å	1.81Å
C1	C2	sing	1.53Å	1.52Å
C1	C7	sing	1.53Å	1.49Å
C1	H1	sing	1.09Å	1.12Å
S1	C13	sing	1.76Å	1.74Å
C2	O2	sing	1.43Å	1.42Å
C2	C3	sing	1.53Å	1.52Å
C2	H2	sing	1.09Å	1.12Å
O2	HA	sing	0.97Å	0.95Å
C3	O3	sing	1.43Å	1.42Å
C3	C4	sing	1.53Å	1.53Å
C3	H3	sing	1.09Å	1.12Å
O3	HB	sing	0.97Å	0.95Å
C4	O4	sing	1.43Å	1.42Å
C4	C5	sing	1.53Å	1.53Å
C4	H4	sing	1.09Å	1.11Å
O4	HC	sing	0.97Å	0.95Å
C5	C7	sing	1.53Å	1.50Å
C5	C6	sing	1.53Å	1.52Å
C5	H5	sing	1.09Å	1.12Å
C7	H7C1	sing	1.09Å	1.12Å
C7	H7C2	sing	1.09Å	1.11Å
C6	O6	sing	1.43Å	1.42Å
C6	H6C1	sing	1.09Å	1.11Å
C6	H6C2	sing	1.09Å	1.12Å
O6	H6	sing	0.97Å	0.95Å
CB	CG	sing	1.51Å	1.50Å
CB	C13	sing	1.51Å	1.51Å
CB	HBC1	sing	1.09Å	1.11Å
CB	HBC2	sing	1.09Å	1.11Å
CG	CD1	doub	1.38Å	1.39Å	Aromatic
CG	CD2	sing	1.38Å	1.39Å	Aromatic
CD1	CE1	sing	1.38Å	1.39Å	Aromatic
CD1	HD1	sing	1.08Å	1.10Å
CD2	CE2	doub	1.38Å	1.39Å	Aromatic
CD2	HD2	sing	1.08Å	1.10Å
CE1	CZ	doub	1.38Å	1.39Å	Aromatic
CE1	HE1	sing	1.08Å	1.10Å
CE2	CZ	sing	1.38Å	1.39Å	Aromatic
CE2	HE2	sing	1.08Å	1.10Å
CZ	HZ	sing	1.08Å	1.10Å
C13	N17	doub	1.29Å	1.28Å
N17	O18	sing	1.42Å	1.43Å
O18	S19	sing	1.52Å	1.50Å
S19	O20	doub	1.42Å	1.48Å
S19	O21	doub	1.42Å	1.47Å
S19	O22	sing	1.52Å	1.48Å
O22	H22	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
S1	C1	C2	109.5°	109.5°
S1	C1	C7	110.4°	109.4°
S1	C1	H1	109.4°	109.5°
C1	S1	C13	103.3°	100.0°
C2	C1	C7	108.8°	109.5°
C2	C1	H1	109.4°	109.5°
C1	C2	O2	109.5°	109.5°
C1	C2	C3	109.9°	109.5°
C1	C2	H2	109.4°	109.5°
C7	C1	H1	109.4°	109.5°
C1	C7	C5	108.3°	109.5°
C1	C7	H7C1	112.7°	109.5°
C1	C7	H7C2	112.7°	109.5°
S1	C13	CB	126.5°	120.0°
S1	C13	N17	121.5°	120.0°
O2	C2	C3	109.3°	109.5°
O2	C2	H2	109.4°	109.5°
C2	O2	HA	109.4°	106.8°
C3	C2	H2	109.4°	109.5°
C2	C3	O3	109.6°	109.5°
C2	C3	C4	111.0°	109.5°
C2	C3	H3	109.0°	109.5°
O3	C3	C4	109.3°	109.4°
O3	C3	H3	109.0°	109.5°
C3	O3	HB	109.6°	106.8°
C4	C3	H3	109.0°	109.4°
C3	C4	O4	108.7°	109.5°
C3	C4	C5	111.5°	109.5°
C3	C4	H4	109.1°	109.5°
O4	C4	C5	109.2°	109.5°
O4	C4	H4	109.1°	109.5°
C4	O4	HC	108.7°	106.8°
C5	C4	H4	109.2°	109.4°
C4	C5	C7	109.6°	109.5°
C4	C5	C6	112.4°	109.5°
C4	C5	H5	108.7°	109.4°
C7	C5	C6	108.6°	109.5°
C7	C5	H5	108.7°	109.5°
C5	C7	H7C1	112.6°	109.4°
C5	C7	H7C2	112.7°	109.5°
C6	C5	H5	108.7°	109.5°
C5	C6	O6	111.2°	109.5°
C5	C6	H6C1	111.6°	109.4°
C5	C6	H6C2	111.5°	109.5°
H7C1	C7	H7C2	97.8°	109.5°
O6	C6	H6C1	111.6°	109.5°
O6	C6	H6C2	111.6°	109.5°
C6	O6	H6	111.2°	106.8°
H6C1	C6	H6C2	98.8°	109.5°
CG	CB	C13	110.2°	109.5°
CG	CB	HBC1	111.9°	109.4°
CG	CB	HBC2	111.9°	109.4°
CB	CG	CD1	120.4°	120.0°
CB	CG	CD2	120.8°	120.0°
C13	CB	HBC1	111.9°	109.5°
C13	CB	HBC2	111.9°	109.5°
CB	C13	N17	111.9°	120.0°
HBC1	CB	HBC2	98.5°	109.4°
CD1	CG	CD2	118.7°	120.0°
CG	CD1	CE1	120.8°	120.0°
CG	CD1	HD1	119.6°	120.0°
CG	CD2	CE2	120.9°	120.0°
CG	CD2	HD2	119.6°	120.0°
CE1	CD1	HD1	119.6°	120.0°
CD1	CE1	CZ	119.9°	120.0°
CD1	CE1	HE1	120.1°	120.0°
CE2	CD2	HD2	119.5°	120.0°
CD2	CE2	CZ	119.8°	120.0°
CD2	CE2	HE2	120.1°	120.0°
CZ	CE1	HE1	120.1°	120.0°
CE1	CZ	CE2	119.8°	120.0°
CE1	CZ	HZ	120.1°	120.0°
CZ	CE2	HE2	120.1°	120.0°
CE2	CZ	HZ	120.1°	120.0°
C13	N17	O18	111.5°	120.0°
N17	O18	S19	110.2°	106.8°
O18	S19	O20	104.8°	105.8°
O18	S19	O21	104.7°	105.7°
O18	S19	O22	105.0°	107.4°
O20	S19	O21	113.7°	125.4°
O20	S19	O22	113.8°	105.8°
O21	S19	O22	113.6°	105.8°
S19	O22	H22	105.0°	106.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S1	C1	C2	C7	120.7°	120.0°
S1	C1	C2	H1	119.8°	120.0°
S1	C1	C7	H1	120.4°	120.0°
S1	C1	C2	O2	57.5°	60.0°
S1	C1	C2	C3	177.5°	180.0°
S1	C1	C2	H2	62.4°	60.0°
S1	C1	C7	C5	173.8°	180.0°
S1	C1	C7	H7C1	48.5°	60.0°
S1	C1	C7	H7C2	61.0°	60.0°
C1	S1	C13	CB	4.3°	109.3°
C1	S1	C13	N17	175.6°	70.7°
C2	C1	C7	H1	119.4°	120.0°
C2	C1	S1	C13	107.7°	72.0°
C1	C2	O2	C3	120.4°	120.0°
C1	C2	O2	H2	119.9°	120.0°
C1	C2	C3	H2	120.1°	120.0°
C1	C2	O2	HA	180.0°	180.0°
C1	C2	C3	O3	175.0°	180.0°
C1	C2	C3	C4	54.3°	60.0°
C1	C2	C3	H3	65.8°	60.0°
C2	C1	C7	C5	66.0°	60.0°
C2	C1	C7	H7C1	168.7°	180.0°
C2	C1	C7	H7C2	59.2°	60.0°
C7	C1	S1	C13	132.5°	168.0°
C7	C1	C2	O2	178.2°	180.0°
C7	C1	C2	C3	61.8°	60.0°
C7	C1	C2	H2	58.3°	60.0°
C1	C7	C5	C4	62.7°	60.0°
C1	C7	C5	H7C1	125.3°	120.0°
C1	C7	C5	H7C2	125.3°	120.0°
C1	C7	C5	C6	174.1°	180.0°
C1	C7	C5	H5	56.0°	60.0°
C1	C7	H7C1	H7C2	118.6°	120.1°
H1	C1	S1	C13	12.1°	48.0°
H1	C1	C2	O2	62.4°	60.0°
H1	C1	C2	C3	57.6°	60.0°
H1	C1	C2	H2	177.7°	180.0°
H1	C1	C7	C5	53.4°	60.0°
H1	C1	C7	H7C1	71.9°	59.9°
H1	C1	C7	H7C2	178.7°	180.0°
S1	C13	CB	CG	65.2°	180.0°
S1	C13	CB	N17	179.9°	179.9°
S1	C13	CB	HBC1	60.1°	60.0°
S1	C13	CB	HBC2	169.5°	60.1°
S1	C13	N17	O18	0.0°	5.3°
O2	C2	C3	H2	119.8°	120.0°
O2	C2	C3	O3	64.9°	60.0°
O2	C2	C3	C4	174.4°	180.0°
O2	C2	C3	H3	54.3°	60.0°
C3	C2	O2	HA	59.6°	60.0°
C2	C3	O3	C4	121.8°	120.0°
C2	C3	O3	H3	119.1°	120.1°
C2	C3	C4	H3	120.0°	120.0°
C2	C3	O3	HB	180.0°	60.0°
C2	C3	C4	O4	171.9°	180.0°
C2	C3	C4	C5	51.5°	59.9°
C2	C3	C4	H4	69.2°	60.0°
H2	C2	O2	HA	60.1°	60.0°
H2	C2	C3	O3	54.9°	60.0°
H2	C2	C3	C4	65.9°	60.0°
H2	C2	C3	H3	174.1°	180.0°
O3	C3	C4	H3	119.1°	119.9°
O3	C3	C4	O4	67.1°	60.0°
O3	C3	C4	C5	172.5°	180.0°
O3	C3	C4	H4	51.7°	60.0°
C4	C3	O3	HB	58.2°	180.0°
C3	C4	O4	C5	121.9°	120.0°
C3	C4	O4	H4	118.9°	120.0°
C3	C4	C5	H4	120.7°	120.0°
C3	C4	O4	HC	180.0°	60.0°
C3	C4	C5	C7	55.7°	59.9°
C3	C4	C5	C6	176.7°	180.0°
C3	C4	C5	H5	63.0°	60.0°
H3	C3	O3	HB	60.9°	60.0°
H3	C3	C4	O4	51.9°	59.9°
H3	C3	C4	C5	68.5°	60.1°
H3	C3	C4	H4	170.8°	180.0°
O4	C4	C5	H4	119.2°	120.0°
O4	C4	C5	C7	175.8°	180.0°
O4	C4	C5	C6	63.2°	60.0°
O4	C4	C5	H5	57.1°	60.0°
C5	C4	O4	HC	58.2°	180.0°
C4	C5	C7	C6	123.2°	120.0°
C4	C5	C7	H5	118.7°	119.9°
C4	C5	C6	H5	120.3°	119.9°
C4	C5	C7	H7C1	172.0°	180.0°
C4	C5	C7	H7C2	62.6°	60.0°
C4	C5	C6	O6	43.9°	175.0°
C4	C5	C6	H6C1	81.3°	65.0°
C4	C5	C6	H6C2	169.2°	55.0°
H4	C4	O4	HC	61.1°	60.0°
H4	C4	C5	C7	65.0°	60.0°
H4	C4	C5	C6	56.0°	60.0°
H4	C4	C5	H5	176.3°	NaN°
C7	C5	C6	H5	118.1°	120.0°
C5	C7	H7C1	H7C2	118.6°	120.0°
C7	C5	C6	O6	77.6°	65.0°
C7	C5	C6	H6C1	157.2°	55.0°
C7	C5	C6	H6C2	47.7°	175.0°
C6	C5	C7	H7C1	48.9°	60.0°
C6	C5	C7	H7C2	60.6°	60.0°
C5	C6	O6	H6C1	125.3°	120.0°
C5	C6	O6	H6C2	125.2°	120.0°
C5	C6	H6C1	H6C2	117.4°	120.0°
C5	C6	O6	H6	180.0°	180.0°
H5	C5	C7	H7C1	69.3°	60.0°
H5	C5	C7	H7C2	178.7°	180.0°
H5	C5	C6	O6	164.3°	55.1°
H5	C5	C6	H6C1	39.0°	175.1°
H5	C5	C6	H6C2	70.4°	65.0°
O6	C6	H6C1	H6C2	117.5°	120.0°
H6C1	C6	O6	H6	54.7°	60.1°
H6C2	C6	O6	H6	54.8°	60.0°
CG	CB	C13	HBC1	125.3°	120.0°
CG	CB	C13	HBC2	125.2°	120.0°
CG	CB	HBC1	HBC2	117.8°	119.9°
CB	CG	CD1	CD2	179.7°	179.8°
CB	CG	CD1	CE1	179.7°	179.9°
CB	CG	CD1	HD1	0.3°	0.0°
CB	CG	CD2	CE2	179.6°	179.8°
CB	CG	CD2	HD2	0.3°	0.2°
CG	CB	C13	N17	114.9°	0.1°
C13	CB	HBC1	HBC2	117.8°	120.0°
C13	CB	CG	CD1	134.1°	90.0°
C13	CB	CG	CD2	46.1°	90.2°
CB	C13	N17	O18	179.9°	174.6°
HBC1	CB	CG	CD1	8.8°	30.1°
HBC1	CB	CG	CD2	171.4°	149.7°
HBC1	CB	C13	N17	119.8°	120.0°
HBC2	CB	CG	CD1	100.6°	150.0°
HBC2	CB	CG	CD2	79.1°	29.8°
HBC2	CB	C13	N17	10.4°	120.0°
CG	CD1	CE1	HD1	180.0°	179.9°
CD1	CG	CD2	CE2	0.1°	0.4°
CD1	CG	CD2	HD2	179.9°	180.0°
CG	CD1	CE1	CZ	0.1°	0.1°
CG	CD1	CE1	HE1	179.9°	180.0°
CD2	CG	CD1	CE1	0.1°	0.3°
CD2	CG	CD1	HD1	179.9°	179.8°
CG	CD2	CE2	HD2	180.0°	179.6°
CG	CD2	CE2	CZ	0.1°	0.4°
CG	CD2	CE2	HE2	179.9°	179.7°
CD1	CE1	CZ	HE1	180.0°	179.9°
CD1	CE1	CZ	CE2	0.0°	0.0°
CD1	CE1	CZ	HZ	180.0°	180.0°
HD1	CD1	CE1	CZ	179.9°	180.0°
HD1	CD1	CE1	HE1	0.1°	0.0°
CD2	CE2	CZ	CE1	0.0°	0.2°
CD2	CE2	CZ	HE2	180.0°	179.9°
CD2	CE2	CZ	HZ	180.0°	179.9°
HD2	CD2	CE2	CZ	179.9°	180.0°
HD2	CD2	CE2	HE2	0.1°	0.1°
CE1	CZ	CE2	HZ	180.0°	179.9°
CE1	CZ	CE2	HE2	179.9°	179.9°
HE1	CE1	CZ	CE2	179.9°	180.0°
HE1	CE1	CZ	HZ	0.0°	0.1°
HE2	CE2	CZ	HZ	0.0°	0.0°
C13	N17	O18	S19	147.9°	175.1°
N17	O18	S19	O20	73.7°	39.4°
N17	O18	S19	O21	166.3°	174.2°
N17	O18	S19	O22	46.4°	73.2°
O18	S19	O20	O21	113.7°	123.1°
O18	S19	O20	O22	114.1°	113.7°
O18	S19	O21	O22	114.0°	113.7°
O18	S19	O22	H22	180.0°	180.0°
O20	S19	O21	O22	132.3°	123.2°
O20	S19	O22	H22	66.1°	67.4°
O21	S19	O22	H22	66.2°	67.4°

Definition date:	2004-10-08
Last modified:	2020-06-17
Release status:	REL
Processing site:	EBI
Derived from:	1W9B