# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 16:31:03 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: (2R)-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
 3FX  3FX  '(2R)-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_3FX
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
 3FX  OAA   O  OS     0  -0.767  -3.7876  -1.4649  -0.0441
 3FX  OAB   O  OS    -1  -0.770  -4.5834   0.4772  -1.3321
 3FX  OAC   O  OH1    0  -0.662  -1.0969  -0.0334   1.4695
 3FX  OAD   O  OS     0  -0.767  -3.9549   0.7537   1.0252
 3FX  CAE   C  CH2    0  -0.428   5.6913   0.3526  -0.0132
 3FX  CAF   C  CH2    0  -0.433   5.2104  -1.0940   0.0289
 3FX  CAG   C  CH2    0  -0.430   4.7241   1.2241  -0.8062
 3FX  CAH   C  CH2    0  -0.433   3.7861  -1.1967   0.5644
 3FX  CAI   C  CH2    0  -0.442   3.3044   1.1234  -0.2547
 3FX  CAJ   C  CH2    0  -0.265   0.4152   0.1661  -0.4131
 3FX  CAK   C  CH2    0  -0.690  -2.0461   0.3685  -0.7520
 3FX  NAL   N  NH1    0  -0.604   1.4699  -0.5135   0.3077
 3FX  CAM   C  CH1    0   0.026  -0.9551  -0.2815   0.0871
 3FX  CAN   C  CH1    0  -0.055   2.8103  -0.3275  -0.2252
 3FX  SAO   S  S      0   1.410  -3.7316  -0.0008  -0.2237
 3FX  HOAC  H  HOH1   0   0.440  -1.3451   0.8881   1.5964
 3FX  HAF   H  HCH2   0   0.209   5.2458  -1.5128  -0.9826
 3FX  HAFA  H  HCH2   0   0.226   5.8834  -1.7018   0.6386
 3FX  HAG   H  HCH2   0   0.225   5.0553   2.2655  -0.8021
 3FX  HAGA  H  HCH2   0   0.208   4.7264   0.9046  -1.8546
 3FX  HAH   H  HCH2   0   0.226   3.4458  -2.2352   0.5455
 3FX  HAHA  H  HCH2   0   0.205   3.7705  -0.8806   1.6152
 3FX  HAI   H  HCH2   0   0.203   3.2787   1.5231   0.7666
 3FX  HAIA  H  HCH2   0   0.229   2.6319   1.7440  -0.8523
 3FX  HAJ   H  HCH2   0   0.192   0.4696   1.2651  -0.3541
 3FX  HAJA  H  HCH2   0   0.220   0.5039  -0.0871  -1.4739
 3FX  HAK   H  HCH2   0   0.262  -1.9442   1.4585  -0.7583
 3FX  HAKA  H  HCH2   0   0.274  -1.9534   0.0298  -1.7858
 3FX  HNAL  H  HNH1   0   0.330   1.4508  -0.2202   1.2778
 3FX  HAM   H  HCH1   0   0.225  -1.0210  -1.3668  -0.0287
 3FX  HAN   H  HCH1   0   0.204   2.7934  -0.6953  -1.2606
 3FX  HAE   H  HCH2   0   0.207   5.7743   0.7396   1.0084
 3FX  HAEA  H  HCH2   0   0.225   6.6933   0.4042  -0.4463

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
 3FX  SAO  OAA   deloc   1.476  0.020  1.476
 3FX  SAO  OAB   deloc   1.477  0.020  1.477
 3FX  CAM  OAC   single  1.412  0.020  1.412
 3FX  OAC  HOAC  single  0.850  0.020  0.980
 3FX  OAD  SAO   deloc   1.476  0.020  1.476
 3FX  CAG  CAE   single  1.524  0.020  1.524
 3FX  CAF  CAE   single  1.525  0.020  1.525
 3FX  CAE  HAE   single  0.970  0.020  1.090
 3FX  CAE  HAEA  single  0.970  0.020  1.090
 3FX  CAH  CAF   single  1.525  0.020  1.525
 3FX  CAF  HAF   single  0.970  0.020  1.090
 3FX  CAF  HAFA  single  0.970  0.020  1.090
 3FX  CAG  CAI   single  1.526  0.020  1.526
 3FX  CAG  HAG   single  0.970  0.020  1.090
 3FX  CAG  HAGA  single  0.970  0.020  1.090
 3FX  CAN  CAH   single  1.527  0.020  1.527
 3FX  CAH  HAH   single  0.970  0.020  1.090
 3FX  CAH  HAHA  single  0.970  0.020  1.090
 3FX  CAN  CAI   single  1.533  0.020  1.533
 3FX  CAI  HAI   single  0.970  0.020  1.090
 3FX  CAI  HAIA  single  0.970  0.020  1.090
 3FX  CAM  CAJ   single  1.526  0.020  1.526
 3FX  CAJ  NAL   single  1.447  0.020  1.447
 3FX  CAJ  HAJ   single  0.970  0.020  1.090
 3FX  CAJ  HAJA  single  0.970  0.020  1.090
 3FX  CAK  CAM   single  1.522  0.020  1.522
 3FX  CAK  SAO   single  1.804  0.020  1.804
 3FX  CAK  HAK   single  0.970  0.020  1.090
 3FX  CAK  HAKA  single  0.970  0.020  1.090
 3FX  CAN  NAL   single  1.454  0.020  1.454
 3FX  NAL  HNAL  single  0.890  0.020  1.040
 3FX  CAM  HAM   single  0.970  0.020  1.090
 3FX  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
 3FX  HOAC  OAC  CAM  108.85  3.000
 3FX  HAEA  CAE  HAE  106.46  3.000
 3FX  HAEA  CAE  CAG  110.40  3.000
 3FX  HAE   CAE  CAG  109.34  3.000
 3FX  HAEA  CAE  CAF  110.18  3.000
 3FX  HAE   CAE  CAF  109.46  3.000
 3FX  CAG   CAE  CAF  110.89  3.000
 3FX  HAFA  CAF  HAF  106.42  3.000
 3FX  HAFA  CAF  CAH  109.99  3.000
 3FX  HAF   CAF  CAH  109.19  3.000
 3FX  HAFA  CAF  CAE  110.42  3.000
 3FX  HAF   CAF  CAE  109.08  3.000
 3FX  CAH   CAF  CAE  111.60  3.000
 3FX  HAGA  CAG  HAG  106.30  3.000
 3FX  HAGA  CAG  CAI  109.17  3.000
 3FX  HAG   CAG  CAI  110.08  3.000
 3FX  HAGA  CAG  CAE  109.25  3.000
 3FX  HAG   CAG  CAE  110.52  3.000
 3FX  CAI   CAG  CAE  111.38  3.000
 3FX  HAHA  CAH  HAH  106.60  3.000
 3FX  HAHA  CAH  CAN  108.79  3.000
 3FX  HAH   CAH  CAN  109.45  3.000
 3FX  HAHA  CAH  CAF  109.28  3.000
 3FX  HAH   CAH  CAF  110.41  3.000
 3FX  CAN   CAH  CAF  112.15  3.000
 3FX  HAIA  CAI  HAI  106.73  3.000
 3FX  HAIA  CAI  CAN  110.47  3.000
 3FX  HAI   CAI  CAN  108.62  3.000
 3FX  HAIA  CAI  CAG  109.71  3.000
 3FX  HAI   CAI  CAG  109.51  3.000
 3FX  CAN   CAI  CAG  111.66  3.000
 3FX  HAJA  CAJ  HAJ  106.18  3.000
 3FX  HAJA  CAJ  CAM  108.83  3.000
 3FX  HAJ   CAJ  CAM  108.62  3.000
 3FX  HAJA  CAJ  NAL  108.37  3.000
 3FX  HAJ   CAJ  NAL  113.94  3.000
 3FX  CAM   CAJ  NAL  110.70  3.000
 3FX  HAKA  CAK  HAK  107.19  3.000
 3FX  HAKA  CAK  SAO  107.04  3.000
 3FX  HAK   CAK  SAO  107.00  3.000
 3FX  HAKA  CAK  CAM  109.18  3.000
 3FX  HAK   CAK  CAM  111.20  3.000
 3FX  SAO   CAK  CAM  114.88  3.000
 3FX  HNAL  NAL  CAN  109.33  3.000
 3FX  HNAL  NAL  CAJ  109.09  3.000
 3FX  CAN   NAL  CAJ  115.41  3.000
 3FX  HAM   CAM  CAK  108.80  3.000
 3FX  HAM   CAM  CAJ  108.09  3.000
 3FX  CAK   CAM  CAJ  109.74  3.000
 3FX  HAM   CAM  OAC  105.79  3.000
 3FX  CAK   CAM  OAC  113.13  3.000
 3FX  CAJ   CAM  OAC  111.08  3.000
 3FX  HAN   CAN  NAL  106.76  3.000
 3FX  HAN   CAN  CAI  107.67  3.000
 3FX  NAL   CAN  CAI  115.16  3.000
 3FX  HAN   CAN  CAH  107.85  3.000
 3FX  NAL   CAN  CAH  109.07  3.000
 3FX  CAI   CAN  CAH  110.04  3.000
 3FX  CAK   SAO  OAD  106.52  3.000
 3FX  CAK   SAO  OAB  104.64  3.000
 3FX  OAD   SAO  OAB  112.47  3.000
 3FX  CAK   SAO  OAA  105.91  3.000
 3FX  OAD   SAO  OAA  113.47  3.000
 3FX  OAB   SAO  OAA  112.97  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
 3FX  Var_01  CAN  CAI  CAG  CAE  -56.22  30.0  1
 3FX  Var_02  CAN  CAH  CAF  CAE   55.20  30.0  1
 3FX  Var_03  CAI  CAG  CAE  CAF   55.25  30.0  1
 3FX  Var_04  CAH  CAF  CAE  CAG  -54.64  30.0  1
 3FX  Var_05  CAN  NAL  CAJ  CAM  170.61  30.0  3
 3FX  Var_06  CAM  CAK  SAO  OAA  -48.44  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
 3FX  chir_01  CAM  OAC  CAJ  CAK  positiv
 3FX  chir_02  CAN  NAL  CAH  CAI  positiv

