# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 13:20:57 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: (2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H](CNC1CCCCC1)C[S](O)(=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
 3CX  3CX  '(2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid'  ligand  33  15  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_3CX
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
 3CX  OAA   O  OS     0  -0.757   3.6554  -0.6136   1.4352
 3CX  OAB   O  OS     0  -0.768   3.8519   1.2590  -0.1533
 3CX  OAC   O  OH1    0  -0.687   1.0997   1.6648  -0.3391
 3CX  OAD   O  OS    -1  -0.751   4.6208  -0.9929  -0.8019
 3CX  CAE   C  CH2    0  -0.429  -5.6628  -0.5115   0.2394
 3CX  CAF   C  CH2    0  -0.435  -5.2541   0.8950  -0.1843
 3CX  CAG   C  CH2    0  -0.430  -4.6667  -1.5451  -0.2733
 3CX  CAH   C  CH2    0  -0.429  -3.8309   1.2239   0.2574
 3CX  CAI   C  CH2    0  -0.443  -3.2453  -1.2127   0.1722
 3CX  CAJ   C  CH2    0  -0.257  -0.4162  -0.1747  -0.4497
 3CX  CAK   C  CH2    0  -0.673   2.0377  -0.5598  -0.6313
 3CX  NAL   N  NH1    0  -0.598  -1.4832   0.5796   0.1733
 3CX  CAM   C  CH1    0   0.021   0.9524   0.3081   0.0043
 3CX  CAN   C  CH1    0  -0.059  -2.8225   0.1978  -0.2524
 3CX  SAO   S  S      0   1.407   3.6816  -0.2095   0.0179
 3CX  HOAC  H  HOH1   0   0.440   2.0442   1.8721  -0.2530
 3CX  HAF   H  HCH2   0   0.208  -5.3187   0.9739  -1.2755
 3CX  HAFA  H  HCH2   0   0.226  -5.9512   1.6331   0.2198
 3CX  HAG   H  HCH2   0   0.226  -4.9427  -2.5444   0.0719
 3CX  HAGA  H  HCH2   0   0.209  -4.7080  -1.5753  -1.3679
 3CX  HAH   H  HCH2   0   0.226  -3.5427   2.2182  -0.0926
 3CX  HAHA  H  HCH2   0   0.205  -3.7855   1.2516   1.3533
 3CX  HAI   H  HCH2   0   0.203  -3.1837  -1.2770   1.2662
 3CX  HAIA  H  HCH2   0   0.230  -2.5480  -1.9556  -0.2238
 3CX  HAJ   H  HCH2   0   0.196  -0.4680  -1.2564  -0.2558
 3CX  HAJA  H  HCH2   0   0.217  -0.4971  -0.0547  -1.5358
 3CX  HAK   H  HCH2   0   0.271   1.8464  -1.6186  -0.4471
 3CX  HAKA  H  HCH2   0   0.269   2.0677  -0.4036  -1.7127
 3CX  HNAL  H  HNH1   0   0.328  -1.4189   0.4789   1.1816
 3CX  HAM   H  HCH1   0   0.198   1.0118   0.1718   1.0969
 3CX  HAN   H  HCH1   0   0.207  -2.8287   0.2389  -1.3504
 3CX  HAE   H  HCH2   0   0.207  -5.7081  -0.5638   1.3329
 3CX  HAEA  H  HCH2   0   0.225  -6.6678  -0.7397  -0.1242

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
 3CX  OAA  SAO   deloc   1.474  0.020  1.474
 3CX  OAB  SAO   deloc   1.488  0.020  1.488
 3CX  OAC  CAM   single  1.407  0.020  1.407
 3CX  OAD  SAO   deloc   1.472  0.020  1.472
 3CX  CAE  CAF   single  1.525  0.020  1.525
 3CX  CAE  CAG   single  1.524  0.020  1.524
 3CX  CAF  CAH   single  1.526  0.020  1.526
 3CX  CAG  CAI   single  1.526  0.020  1.526
 3CX  CAH  CAN   single  1.526  0.020  1.526
 3CX  CAI  CAN   single  1.533  0.020  1.533
 3CX  CAJ  NAL   single  1.448  0.020  1.448
 3CX  CAJ  CAM   single  1.521  0.020  1.521
 3CX  CAK  CAM   single  1.528  0.020  1.528
 3CX  CAK  SAO   single  1.802  0.020  1.802
 3CX  NAL  CAN   single  1.456  0.020  1.456
 3CX  OAC  HOAC  single  0.850  0.020  0.980
 3CX  CAE  HAE   single  0.970  0.020  1.090
 3CX  CAE  HAEA  single  0.970  0.020  1.090
 3CX  CAF  HAF   single  0.970  0.020  1.090
 3CX  CAF  HAFA  single  0.970  0.020  1.090
 3CX  CAG  HAG   single  0.970  0.020  1.090
 3CX  CAG  HAGA  single  0.970  0.020  1.090
 3CX  CAH  HAH   single  0.970  0.020  1.090
 3CX  CAH  HAHA  single  0.970  0.020  1.090
 3CX  CAI  HAI   single  0.970  0.020  1.090
 3CX  CAI  HAIA  single  0.970  0.020  1.090
 3CX  CAJ  HAJ   single  0.970  0.020  1.090
 3CX  CAJ  HAJA  single  0.970  0.020  1.090
 3CX  CAK  HAK   single  0.970  0.020  1.090
 3CX  CAK  HAKA  single  0.970  0.020  1.090
 3CX  NAL  HNAL  single  0.890  0.020  1.040
 3CX  CAM  HAM   single  0.970  0.020  1.090
 3CX  CAN  HAN   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
 3CX  HOAC  OAC  CAM  106.62  3.000
 3CX  HAEA  CAE  HAE  106.50  3.000
 3CX  HAEA  CAE  CAG  110.33  3.000
 3CX  HAE   CAE  CAG  109.29  3.000
 3CX  HAEA  CAE  CAF  110.29  3.000
 3CX  HAE   CAE  CAF  109.42  3.000
 3CX  CAG   CAE  CAF  110.91  3.000
 3CX  HAFA  CAF  HAF  106.37  3.000
 3CX  HAFA  CAF  CAH  110.02  3.000
 3CX  HAF   CAF  CAH  109.12  3.000
 3CX  HAFA  CAF  CAE  110.45  3.000
 3CX  HAF   CAF  CAE  109.11  3.000
 3CX  CAH   CAF  CAE  111.62  3.000
 3CX  HAGA  CAG  HAG  106.31  3.000
 3CX  HAGA  CAG  CAI  109.43  3.000
 3CX  HAG   CAG  CAI  110.02  3.000
 3CX  HAGA  CAG  CAE  109.27  3.000
 3CX  HAG   CAG  CAE  110.41  3.000
 3CX  CAI   CAG  CAE  111.27  3.000
 3CX  HAHA  CAH  HAH  106.62  3.000
 3CX  HAHA  CAH  CAN  108.86  3.000
 3CX  HAH   CAH  CAN  109.30  3.000
 3CX  HAHA  CAH  CAF  109.46  3.000
 3CX  HAH   CAH  CAF  110.45  3.000
 3CX  CAN   CAH  CAF  112.00  3.000
 3CX  HAIA  CAI  HAI  106.59  3.000
 3CX  HAIA  CAI  CAN  110.44  3.000
 3CX  HAI   CAI  CAN  108.33  3.000
 3CX  HAIA  CAI  CAG  109.90  3.000
 3CX  HAI   CAI  CAG  109.29  3.000
 3CX  CAN   CAI  CAG  112.12  3.000
 3CX  HAJA  CAJ  HAJ  106.20  3.000
 3CX  HAJA  CAJ  CAM  109.13  3.000
 3CX  HAJ   CAJ  CAM  107.57  3.000
 3CX  HAJA  CAJ  NAL  108.36  3.000
 3CX  HAJ   CAJ  NAL  113.68  3.000
 3CX  CAM   CAJ  NAL  111.68  3.000
 3CX  HAKA  CAK  HAK  108.09  3.000
 3CX  HAKA  CAK  SAO  107.67  3.000
 3CX  HAK   CAK  SAO  106.72  3.000
 3CX  HAKA  CAK  CAM  110.48  3.000
 3CX  HAK   CAK  CAM  110.87  3.000
 3CX  SAO   CAK  CAM  112.81  3.000
 3CX  HNAL  NAL  CAN  108.82  3.000
 3CX  HNAL  NAL  CAJ  109.21  3.000
 3CX  CAN   NAL  CAJ  114.55  3.000
 3CX  HAM   CAM  CAK  107.68  3.000
 3CX  HAM   CAM  CAJ  107.76  3.000
 3CX  CAK   CAM  CAJ  109.55  3.000
 3CX  HAM   CAM  OAC  110.81  3.000
 3CX  CAK   CAM  OAC  111.82  3.000
 3CX  CAJ   CAM  OAC  109.11  3.000
 3CX  HAN   CAN  NAL  106.71  3.000
 3CX  HAN   CAN  CAI  108.04  3.000
 3CX  NAL   CAN  CAI  114.46  3.000
 3CX  HAN   CAN  CAH  107.75  3.000
 3CX  NAL   CAN  CAH  109.49  3.000
 3CX  CAI   CAN  CAH  110.12  3.000
 3CX  CAK   SAO  OAD  106.13  3.000
 3CX  CAK   SAO  OAB  104.76  3.000
 3CX  OAD   SAO  OAB  112.83  3.000
 3CX  CAK   SAO  OAA  106.07  3.000
 3CX  OAD   SAO  OAA  113.63  3.000
 3CX  OAB   SAO  OAA  112.53  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
 3CX  Var_01  CAN  CAH  CAF  CAE   55.50  30.0  1
 3CX  Var_02  CAN  CAI  CAG  CAE  -55.64  30.0  1
 3CX  Var_03  CAI  CAG  CAE  CAF   55.03  30.0  1
 3CX  Var_04  CAH  CAF  CAE  CAG  -55.05  30.0  1
 3CX  Var_05  CAN  NAL  CAJ  CAM  178.04  30.0  3
 3CX  Var_06  CAM  CAK  SAO  OAA   65.72  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
 3CX  chir_01  CAM  OAC  CAJ  CAK  negativ
 3CX  chir_02  CAN  NAL  CAH  CAI  positiv

