# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 22 17:13:58 2016
#
#   Inital geometry file: a 55 line input string
#   Ligand name: S-[(R)-carboxy(hydroxy)methyl]-L-cysteine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](CS[C@@H](O)C(O)=O)C(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
CGV        CGV 'S-[(R)-carboxy(hydroxy)methyl]-L-cysteine' L-peptide 19 12 .
2016-04-22 2016-04-22
;
CIF prepared directly in eLBOW
;
#
data_comp_CGV
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
CGV         N      N   NH2    0    .      -2.2151    1.8096   -0.2618
CGV         CA     C   CH1    0    .      -2.1995    0.3832   -0.5300
CGV         CB     C   CH2    0    .      -0.9799   -0.3697    0.0021
CGV         C      C   C      0    .      -3.4668   -0.3388    0.0430
CGV         O      O   O      0    .      -3.8860   -0.0037    1.1888
CGV         SG     S   S2     0    .       0.5279    0.3231   -0.6576
CGV         CE1    C   C      0    .       3.1721    0.2653    0.1392
CGV         OZ3    O   O      0    .       3.4685    1.3608    0.6834
CGV         CD1    C   CH1    0    .       1.7934   -0.3794    0.4351
CGV         OD2    O   OH1    0    .       1.8713   -1.7809    0.3208
CGV         H      H   HNH2   0    .      -2.6774    1.9698    0.6164
CGV         H2     H   HNH2   0    .      -1.2711    2.1465   -0.1854
CGV         H4     H   HCH1   0    .      -2.2192    0.2655   -1.6526
CGV         H5     H   HCH2   0    .      -0.9504   -0.3248    1.1166
CGV         H6     H   HCH2   0    .      -1.0590   -1.4405   -0.2994
CGV         H9     H   HCH1   0    .       1.4823   -0.1765    1.4907
CGV         H10    H   HOH1   0    .       2.5421   -1.9706   -0.3563
CGV         OXT    O   OC    -1    .      -4.0071   -1.2270   -0.6737
CGV         OZ2    O   OC    -1    .       3.9594   -0.4123   -0.5866
#
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
CGV   OZ3     CE1   deloc         1.259 0.020     1.259
CGV   CE1     OZ2   deloc         1.267 0.020     1.267
CGV   CE1     CD1   single        1.551 0.020     1.551
CGV   CD1     SG    single        1.814 0.020     1.814
CGV   CD1     OD2   single        1.408 0.020     1.408
CGV   SG      CB    single        1.786 0.020     1.786
CGV   CB      CA    single        1.529 0.020     1.529
CGV   CA      C     single        1.567 0.020     1.567
CGV   CA      N     single        1.451 0.020     1.451
CGV   C       O     deloc         1.265 0.020     1.265
CGV   N       H     single        0.860 0.020     1.020
CGV   N       H2    single        0.890 0.020     1.040
CGV   CA      H4    single        0.970 0.020     1.090
CGV   CB      H5    single        0.970 0.020     1.090
CGV   CB      H6    single        0.970 0.020     1.090
CGV   CD1     H9    single        0.970 0.020     1.090
CGV   OD2     H10   single        0.850 0.020     0.980
CGV   C       OXT   deloc         1.263 0.020     1.263
#
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
CGV   H2      N       H           108.18 3.000
CGV   H2      N       CA          109.47 3.000
CGV   H       N       CA          108.85 3.000
CGV   H4      CA      C           107.54 3.000
CGV   H4      CA      CB          107.98 3.000
CGV   C       CA      CB          106.92 3.000
CGV   H4      CA      N           106.62 3.000
CGV   C       CA      N           112.11 3.000
CGV   CB      CA      N           115.35 3.000
CGV   H6      CB      H5          108.09 3.000
CGV   H6      CB      SG          109.42 3.000
CGV   H5      CB      SG          109.33 3.000
CGV   H6      CB      CA          108.80 3.000
CGV   H5      CB      CA          110.42 3.000
CGV   SG      CB      CA          110.73 3.000
CGV   OXT     C       O           123.95 3.000
CGV   OXT     C       CA          117.55 3.000
CGV   O       C       CA          118.50 3.000
CGV   CD1     SG      CB          102.50 3.000
CGV   CD1     CE1     OZ3         119.27 3.000
CGV   CD1     CE1     OZ2         116.07 3.000
CGV   OZ3     CE1     OZ2         124.52 3.000
CGV   H9      CD1     OD2         105.80 3.000
CGV   H9      CD1     CE1         110.59 3.000
CGV   OD2     CD1     CE1         110.43 3.000
CGV   H9      CD1     SG          107.71 3.000
CGV   OD2     CD1     SG          112.04 3.000
CGV   CE1     CD1     SG          110.15 3.000
CGV   H10     OD2     CD1         106.80 3.000
#
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
CGV Var_01         H5      CB      SG      CD1          42.77  30.0 3
#
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
CGV chir_01   CA      CB      C       N     negativ
CGV chir_02   CD1     SG      OD2     CE1   negativ
#
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
CGV plan-1     CA 0.020
CGV plan-1      C 0.020
CGV plan-1      O 0.020
CGV plan-1    OXT 0.020
CGV plan-2    CE1 0.020
CGV plan-2    OZ3 0.020
CGV plan-2    CD1 0.020
CGV plan-2    OZ2 0.020
