# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 15:34:18 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: morpholine-4-carbodithioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: SC(=S)N1CCOCC1
#
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
 IT2  IT2  'morpholine-4-carbodithioic acid'  ligand  18  9  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_IT2
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
 IT2  N     N  NR6   0  -0.375  -0.1900  -0.0107  -0.3366
 IT2  SAA   S  S2    0  -0.141   1.9223   1.4568   0.1724
 IT2  SAB   S  S1    0  -0.333   1.9364  -1.5200   0.2119
 IT2  CAC   C  C     0  -0.183  -2.2430  -1.0864   0.3974
 IT2  CAD   C  C     0  -0.175  -2.1472   1.2363   0.3944
 IT2  CAE   C  C     0  -0.328  -1.0392  -1.1821  -0.5240
 IT2  CAF   C  C     0  -0.348  -0.9395   1.2265  -0.5305
 IT2  OAG   O  O     0  -0.476  -2.9620   0.1079   0.1925
 IT2  CAH   C  C     0   0.030   1.0942  -0.0973  -0.0137
 IT2  HSAA  H  HSH1  0   0.264   3.1055   0.9171   0.4723
 IT2  HAC   H  H     0   0.255  -2.9193  -1.9174   0.1952
 IT2  HACA  H  H     0   0.218  -1.9090  -1.1668   1.4408
 IT2  HAD   H  H     0   0.219  -1.8008   1.2902   1.4355
 IT2  HADA  H  H     0   0.257  -2.7499   2.1218   0.1914
 IT2  HAE   H  H     0   0.268  -1.3566  -1.2110  -1.5699
 IT2  HAEA  H  H     0   0.283  -0.4725  -2.0844  -0.3129
 IT2  HAF   H  H     0   0.290  -0.3326   2.1065  -0.3297
 IT2  HAFA  H  H     0   0.278  -1.2544   1.2782  -1.5761

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
 IT2  CAF  N     single  1.459  0.020  1.459
 IT2  N    CAE   single  1.459  0.020  1.459
 IT2  N    CAH   single  1.327  0.020  1.327
 IT2  CAH  SAA   single  1.771  0.020  1.771
 IT2  SAA  HSAA  single  1.200  0.020  1.300
 IT2  SAB  CAH   double  1.669  0.020  1.669
 IT2  OAG  CAC   single  1.409  0.020  1.409
 IT2  CAC  CAE   single  1.519  0.020  1.519
 IT2  CAC  HAC   single  0.970  0.020  1.090
 IT2  CAC  HACA  single  0.970  0.020  1.090
 IT2  CAD  OAG   single  1.406  0.020  1.406
 IT2  CAD  CAF   single  1.521  0.020  1.521
 IT2  CAD  HAD   single  0.970  0.020  1.090
 IT2  CAD  HADA  single  0.970  0.020  1.090
 IT2  CAE  HAE   single  0.970  0.020  1.090
 IT2  CAE  HAEA  single  0.970  0.020  1.090
 IT2  CAF  HAF   single  0.970  0.020  1.090
 IT2  CAF  HAFA  single  0.970  0.020  1.090

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
 IT2  CAH   N    CAF  125.78  3.000
 IT2  CAH   N    CAE  122.83  3.000
 IT2  CAF   N    CAE  111.38  3.000
 IT2  HSAA  SAA  CAH   94.78  3.000
 IT2  HACA  CAC  HAC  107.99  3.000
 IT2  HACA  CAC  OAG  110.81  3.000
 IT2  HAC   CAC  OAG  107.60  3.000
 IT2  HACA  CAC  CAE  109.31  3.000
 IT2  HAC   CAC  CAE  109.33  3.000
 IT2  OAG   CAC  CAE  111.69  3.000
 IT2  HADA  CAD  HAD  108.12  3.000
 IT2  HADA  CAD  OAG  107.74  3.000
 IT2  HAD   CAD  OAG  110.99  3.000
 IT2  HADA  CAD  CAF  109.33  3.000
 IT2  HAD   CAD  CAF  109.04  3.000
 IT2  OAG   CAD  CAF  111.56  3.000
 IT2  HAEA  CAE  HAE  108.38  3.000
 IT2  HAEA  CAE  CAC  110.36  3.000
 IT2  HAE   CAE  CAC  110.61  3.000
 IT2  HAEA  CAE  N    109.77  3.000
 IT2  HAE   CAE  N    108.24  3.000
 IT2  CAC   CAE  N    109.44  3.000
 IT2  HAFA  CAF  HAF  107.40  3.000
 IT2  HAFA  CAF  CAD  110.64  3.000
 IT2  HAF   CAF  CAD  108.99  3.000
 IT2  HAFA  CAF  N    108.37  3.000
 IT2  HAF   CAF  N    112.01  3.000
 IT2  CAD   CAF  N    109.42  3.000
 IT2  CAD   OAG  CAC  111.32  3.000
 IT2  SAB   CAH  SAA  119.87  3.000
 IT2  SAB   CAH  N    125.24  3.000
 IT2  SAA   CAH  N    114.89  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
 IT2  Var_01  OAG  CAD  CAF  N    -56.38  30.0  1
 IT2  Var_02  OAG  CAC  CAE  N     56.17  30.0  1
 IT2  Var_03  CAF  CAD  OAG  CAC   58.26  30.0  1
 IT2  Var_04  CAF  N    CAE  CAC  -55.20  30.0  1
 IT2  Var_05  CAE  CAC  OAG  CAD  -58.22  30.0  1
 IT2  Var_06  CAE  N    CAF  CAD   55.29  30.0  1

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
 IT2  plan-1  N    0.020
 IT2  plan-1  SAA  0.020
 IT2  plan-1  SAB  0.020
 IT2  plan-1  CAH  0.020

