# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 01:59:48 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: benzyl(methyl)carbamodithioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(Cc1ccccc1)C(S)=S
#
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
 P58  P58  'benzyl(methyl)carbamodithioic acid'  ligand  23  12  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_P58
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
 P58  CAA   C  CH3   0  -0.550  -1.0145   1.9347   0.2839
 P58  SAB   S  S2    0  -0.124  -3.2319   0.2142   0.7073
 P58  SAC   S  S1    0  -0.328  -1.9502  -1.6793  -1.2110
 P58  CAD   C  CR16  0  -0.265   3.7508  -0.2134   0.9346
 P58  CAE   C  CR16  0  -0.240   2.6542  -1.0608   1.0510
 P58  CAF   C  CR16  0  -0.241   3.6892   0.8749   0.0773
 P58  CAG   C  CR16  0  -0.282   1.5046  -0.8203   0.3146
 P58  CAH   C  CR16  0  -0.309   2.5335   1.1179  -0.6562
 P58  CAI   C  CH2   0  -0.410   0.1886   0.5322  -1.3526
 P58  CAJ   C  C     0   0.025  -1.9271  -0.2194  -0.4028
 P58  CAK   C  CR6   0   0.127   1.4345   0.2741  -0.5469
 P58  NAL   N  NT    0  -0.348  -0.9825   0.7098  -0.5020
 P58  HAA   H  HCH3  0   0.275  -1.9270   2.5016   0.0967
 P58  HAAA  H  HCH3  0   0.271  -0.9318   1.7288   1.3517
 P58  HAAB  H  HCH3  0   0.284  -0.1730   2.5591  -0.0018
 P58  HSAB  H  HSH1  0   0.263  -3.9226  -0.9125   0.5212
 P58  HAD   H  HCR6  0   0.258   4.6476  -0.4031   1.5102
 P58  HAE   H  HCR6  0   0.257   2.6972  -1.9140   1.7156
 P58  HAF   H  HCR6  0   0.258   4.5378   1.5394  -0.0202
 P58  HAG   H  HCR6  0   0.251   0.6596  -1.4932   0.4030
 P58  HAH   H  HCR6  0   0.255   2.4925   1.9721  -1.3220
 P58  HAI   H  HCH2  0   0.286   0.3026   1.4355  -1.9546
 P58  HAIA  H  HCH2  0   0.290  -0.0093  -0.2939  -2.0328

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
 P58  CAA  NAL   single    1.456  0.020  1.456
 P58  CAA  HAA   single    0.970  0.020  1.090
 P58  CAA  HAAA  single    0.970  0.020  1.090
 P58  CAA  HAAB  single    0.970  0.020  1.090
 P58  CAJ  SAB   single    1.767  0.020  1.767
 P58  SAB  HSAB  single    1.200  0.020  1.300
 P58  CAJ  SAC   double    1.669  0.020  1.669
 P58  CAD  CAE   aromatic  1.391  0.020  1.391
 P58  CAD  CAF   aromatic  1.387  0.020  1.387
 P58  CAD  HAD   single    0.930  0.020  1.080
 P58  CAE  CAG   aromatic  1.386  0.020  1.386
 P58  CAE  HAE   single    0.930  0.020  1.080
 P58  CAF  CAH   aromatic  1.390  0.020  1.390
 P58  CAF  HAF   single    0.930  0.020  1.080
 P58  CAG  CAK   aromatic  1.395  0.020  1.395
 P58  CAG  HAG   single    0.930  0.020  1.080
 P58  CAH  CAK   aromatic  1.390  0.020  1.390
 P58  CAH  HAH   single    0.930  0.020  1.080
 P58  CAK  CAI   single    1.506  0.020  1.506
 P58  CAI  NAL   single    1.458  0.020  1.458
 P58  CAI  HAI   single    0.970  0.020  1.090
 P58  CAI  HAIA  single    0.970  0.020  1.090
 P58  NAL  CAJ   single    1.329  0.020  1.329

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
 P58  HAAB  CAA  HAAA  107.90  3.000
 P58  HAAB  CAA  HAA   107.71  3.000
 P58  HAAA  CAA  HAA   109.25  3.000
 P58  HAAB  CAA  NAL   108.95  3.000
 P58  HAAA  CAA  NAL   111.60  3.000
 P58  HAA   CAA  NAL   111.30  3.000
 P58  HSAB  SAB  CAJ    95.02  3.000
 P58  HAD   CAD  CAF   120.21  3.000
 P58  HAD   CAD  CAE   120.13  3.000
 P58  CAF   CAD  CAE   119.66  3.000
 P58  HAE   CAE  CAG   119.73  3.000
 P58  HAE   CAE  CAD   120.03  3.000
 P58  CAG   CAE  CAD   120.24  3.000
 P58  HAF   CAF  CAH   119.80  3.000
 P58  HAF   CAF  CAD   120.18  3.000
 P58  CAH   CAF  CAD   120.02  3.000
 P58  HAG   CAG  CAK   119.90  3.000
 P58  HAG   CAG  CAE   119.70  3.000
 P58  CAK   CAG  CAE   120.40  3.000
 P58  HAH   CAH  CAK   119.79  3.000
 P58  HAH   CAH  CAF   119.56  3.000
 P58  CAK   CAH  CAF   120.65  3.000
 P58  HAIA  CAI  HAI   107.61  3.000
 P58  HAIA  CAI  NAL   108.12  3.000
 P58  HAI   CAI  NAL   107.74  3.000
 P58  HAIA  CAI  CAK   110.78  3.000
 P58  HAI   CAI  CAK   110.52  3.000
 P58  NAL   CAI  CAK   111.91  3.000
 P58  NAL   CAJ  SAC   125.83  3.000
 P58  NAL   CAJ  SAB   113.59  3.000
 P58  SAC   CAJ  SAB   120.57  3.000
 P58  CAI   CAK  CAH   120.53  3.000
 P58  CAI   CAK  CAG   120.44  3.000
 P58  CAH   CAK  CAG   119.03  3.000
 P58  CAJ   NAL  CAI   121.96  3.000
 P58  CAJ   NAL  CAA   122.17  3.000
 P58  CAI   NAL  CAA   115.79  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
 P58  CONST_01  CAK  CAG  CAE  CAD    0.00   0.0  0
 P58  CONST_02  CAK  CAH  CAF  CAD    0.00   0.0  0
 P58  CONST_03  CAH  CAF  CAD  CAE    0.00   0.0  0
 P58  CONST_04  CAH  CAK  CAG  CAE    0.00   0.0  0
 P58  CONST_05  CAG  CAE  CAD  CAF    0.00   0.0  0
 P58  CONST_06  CAG  CAK  CAH  CAF    0.00   0.0  0
 P58  CONST_07  CAI  CAK  CAG  CAE  180.00   0.0  0
 P58  CONST_08  CAI  CAK  CAH  CAF  180.00   0.0  0
 P58  CONST_09  HAG  CAG  CAE  CAD  180.00   0.0  0
 P58  CONST_10  HAH  CAH  CAF  CAD  180.00   0.0  0
 P58  CONST_11  HAF  CAF  CAD  CAE  180.00   0.0  0
 P58  CONST_12  HAE  CAE  CAD  CAF  180.00   0.0  0
 P58  CONST_13  HAD  CAD  CAE  CAG  180.00   0.0  0
 P58  Var_01    NAL  CAI  CAK  CAG   58.88  30.0  2
 P58  Var_02    CAK  CAI  NAL  CAA   69.77  30.0  2
 P58  Var_03    SAB  CAJ  NAL  CAA    2.47  30.0  2
 P58  Var_04    HAA  CAA  NAL  CAI  124.66  30.0  3

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
 P58  plan-1  CAD  0.020
 P58  plan-1  CAE  0.020
 P58  plan-1  CAF  0.020
 P58  plan-1  CAG  0.020
 P58  plan-1  CAH  0.020
 P58  plan-1  CAI  0.020
 P58  plan-1  CAK  0.020
 P58  plan-1  HAD  0.020
 P58  plan-1  HAE  0.020
 P58  plan-1  HAF  0.020
 P58  plan-1  HAG  0.020
 P58  plan-1  HAH  0.020
 P58  plan-2  SAB  0.020
 P58  plan-2  SAC  0.020
 P58  plan-2  CAJ  0.020
 P58  plan-2  NAL  0.020

