# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 10:46:38 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 2-(cyclohexylamino)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccccc1NC2CCCCC2
#
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
 3B4  3B4  '2-(cyclohexylamino)benzoic acid'  ligand  32  16  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3B4
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
 3B4  CAJ   C  CH2    0  -0.433  -2.1730   0.5406  -0.9915
 3B4  CAH   C  CH2    0  -0.436  -3.6488   0.9216  -0.9182
 3B4  CAG   C  CH2    0  -0.430  -4.4951  -0.2457  -0.4211
 3B4  CAI   C  CH2    0  -0.435  -3.9826  -0.7603   0.9199
 3B4  CAK   C  CH2    0  -0.442  -2.5056  -1.1346   0.8469
 3B4  CAP   C  CH1    0  -0.053  -1.6545   0.0368   0.3603
 3B4  NAL   N  NH1    0  -0.714  -0.2719  -0.3708   0.3231
 3B4  CAN   C  CR6    0   0.354   0.7958   0.4637   0.2233
 3B4  CAE   C  CR16   0  -0.359   0.6595   1.8552   0.4101
 3B4  CAC   C  CR16   0  -0.255   1.7532   2.6983   0.3634
 3B4  CAD   C  CR16   0  -0.295   3.0272   2.1976   0.1222
 3B4  CAF   C  CR16   0  -0.284   3.1699   0.8335  -0.0759
 3B4  CAO   C  CR6    0  -0.224   2.0963  -0.0525  -0.0398
 3B4  CAM   C  C      0   0.434   2.3748  -1.5234  -0.2958
 3B4  OAB   O  OC    -1  -0.585   3.5605  -1.8591  -0.4642
 3B4  OAA   O  O      0  -0.606   1.3946  -2.3118  -0.3304
 3B4  HAJ   H  HCH2   0   0.210  -2.0315  -0.2532  -1.7344
 3B4  HAJA  H  HCH2   0   0.232  -1.5788   1.3934  -1.3297
 3B4  HAH   H  HCH2   0   0.210  -3.7704   1.7718  -0.2375
 3B4  HAHA  H  HCH2   0   0.229  -3.9981   1.2566  -1.8976
 3B4  HAG   H  HCH2   0   0.227  -5.5431   0.0524  -0.3375
 3B4  HAGA  H  HCH2   0   0.210  -4.4584  -1.0570  -1.1561
 3B4  HAI   H  HCH2   0   0.212  -4.1231   0.0132   1.6832
 3B4  HAIA  H  HCH2   0   0.230  -4.5675  -1.6238   1.2455
 3B4  HAK   H  HCH2   0   0.235  -2.1471  -1.4667   1.8245
 3B4  HAKA  H  HCH2   0   0.213  -2.3808  -1.9780   0.1566
 3B4  HAP   H  HCH1   0   0.212  -1.7699   0.8435   1.0956
 3B4  HNAL  H  HNH1   0   0.383  -0.0438  -1.3264   0.0544
 3B4  HAE   H  HCR6   0   0.250  -0.3169   2.2817   0.5988
 3B4  HAC   H  HCR6   0   0.243   1.6038   3.7609   0.5136
 3B4  HAD   H  HCR6   0   0.233   3.8849   2.8560   0.0856
 3B4  HAF   H  HCR6   0   0.236   4.1523   0.4254  -0.2737

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
 3B4  CAP  CAJ   single    1.533  0.020  1.533
 3B4  CAH  CAJ   single    1.526  0.020  1.526
 3B4  CAJ  HAJ   single    0.970  0.020  1.090
 3B4  CAJ  HAJA  single    0.970  0.020  1.090
 3B4  CAG  CAH   single    1.525  0.020  1.525
 3B4  CAH  HAH   single    0.970  0.020  1.090
 3B4  CAH  HAHA  single    0.970  0.020  1.090
 3B4  CAI  CAG   single    1.525  0.020  1.525
 3B4  CAG  HAG   single    0.970  0.020  1.090
 3B4  CAG  HAGA  single    0.970  0.020  1.090
 3B4  CAK  CAI   single    1.525  0.020  1.525
 3B4  CAI  HAI   single    0.970  0.020  1.090
 3B4  CAI  HAIA  single    0.970  0.020  1.090
 3B4  CAK  CAP   single    1.528  0.020  1.528
 3B4  CAK  HAK   single    0.970  0.020  1.090
 3B4  CAK  HAKA  single    0.970  0.020  1.090
 3B4  CAP  NAL   single    1.442  0.020  1.442
 3B4  CAP  HAP   single    0.970  0.020  1.090
 3B4  NAL  CAN   single    1.359  0.020  1.359
 3B4  NAL  HNAL  single    0.890  0.020  1.040
 3B4  CAE  CAN   aromatic  1.411  0.020  1.411
 3B4  CAN  CAO   aromatic  1.424  0.020  1.424
 3B4  CAE  CAC   aromatic  1.382  0.020  1.382
 3B4  CAE  HAE   single    0.930  0.020  1.080
 3B4  CAC  CAD   aromatic  1.390  0.020  1.390
 3B4  CAC  HAC   single    0.930  0.020  1.080
 3B4  CAD  CAF   aromatic  1.386  0.020  1.386
 3B4  CAD  HAD   single    0.930  0.020  1.080
 3B4  CAO  CAF   aromatic  1.392  0.020  1.392
 3B4  CAF  HAF   single    0.930  0.020  1.080
 3B4  CAO  CAM   single    1.519  0.020  1.519
 3B4  OAA  CAM   deloc     1.258  0.020  1.258
 3B4  CAM  OAB   deloc     1.244  0.020  1.244

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
 3B4  HAJA  CAJ  HAJ  106.56  3.000
 3B4  HAJA  CAJ  CAP  110.21  3.000
 3B4  HAJ   CAJ  CAP  108.42  3.000
 3B4  HAJA  CAJ  CAH  110.23  3.000
 3B4  HAJ   CAJ  CAH  109.77  3.000
 3B4  CAP   CAJ  CAH  111.52  3.000
 3B4  HAHA  CAH  HAH  106.47  3.000
 3B4  HAHA  CAH  CAG  110.46  3.000
 3B4  HAH   CAH  CAG  109.26  3.000
 3B4  HAHA  CAH  CAJ  110.04  3.000
 3B4  HAH   CAH  CAJ  109.32  3.000
 3B4  CAG   CAH  CAJ  111.18  3.000
 3B4  HAGA  CAG  HAG  106.59  3.000
 3B4  HAGA  CAG  CAI  109.20  3.000
 3B4  HAG   CAG  CAI  110.31  3.000
 3B4  HAGA  CAG  CAH  109.24  3.000
 3B4  HAG   CAG  CAH  110.38  3.000
 3B4  CAI   CAG  CAH  111.00  3.000
 3B4  HAIA  CAI  HAI  106.36  3.000
 3B4  HAIA  CAI  CAK  109.79  3.000
 3B4  HAI   CAI  CAK  109.31  3.000
 3B4  HAIA  CAI  CAG  110.42  3.000
 3B4  HAI   CAI  CAG  109.35  3.000
 3B4  CAK   CAI  CAG  111.48  3.000
 3B4  HAKA  CAK  HAK  106.97  3.000
 3B4  HAKA  CAK  CAP  109.01  3.000
 3B4  HAK   CAK  CAP  109.58  3.000
 3B4  HAKA  CAK  CAI  109.21  3.000
 3B4  HAK   CAK  CAI  110.45  3.000
 3B4  CAP   CAK  CAI  111.51  3.000
 3B4  HAP   CAP  NAL  109.02  3.000
 3B4  HAP   CAP  CAK  106.96  3.000
 3B4  NAL   CAP  CAK  109.01  3.000
 3B4  HAP   CAP  CAJ  108.28  3.000
 3B4  NAL   CAP  CAJ  113.23  3.000
 3B4  CAK   CAP  CAJ  110.15  3.000
 3B4  HNAL  NAL  CAN  112.39  3.000
 3B4  HNAL  NAL  CAP  119.13  3.000
 3B4  CAN   NAL  CAP  125.57  3.000
 3B4  CAO   CAN  CAE  118.06  3.000
 3B4  CAO   CAN  NAL  120.57  3.000
 3B4  CAE   CAN  NAL  121.35  3.000
 3B4  HAE   CAE  CAC  118.66  3.000
 3B4  HAE   CAE  CAN  119.94  3.000
 3B4  CAC   CAE  CAN  121.39  3.000
 3B4  HAC   CAC  CAD  120.25  3.000
 3B4  HAC   CAC  CAE  118.98  3.000
 3B4  CAD   CAC  CAE  120.77  3.000
 3B4  HAD   CAD  CAF  120.83  3.000
 3B4  HAD   CAD  CAC  120.89  3.000
 3B4  CAF   CAD  CAC  118.28  3.000
 3B4  HAF   CAF  CAO  117.70  3.000
 3B4  HAF   CAF  CAD  119.40  3.000
 3B4  CAO   CAF  CAD  122.90  3.000
 3B4  CAM   CAO  CAF  118.07  3.000
 3B4  CAM   CAO  CAN  123.35  3.000
 3B4  CAF   CAO  CAN  118.58  3.000
 3B4  OAA   CAM  OAB  124.73  3.000
 3B4  OAB   CAM  CAO  117.32  3.000
 3B4  OAA   CAM  CAO  117.94  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
 3B4  CONST_01  CAD   CAC  CAE  CAN    0.00   0.0  0
 3B4  CONST_02  CAD   CAF  CAO  CAN    0.00   0.0  0
 3B4  CONST_03  CAF   CAO  CAN  CAE    0.00   0.0  0
 3B4  CONST_04  CAF   CAD  CAC  CAE    0.00   0.0  0
 3B4  CONST_05  CAO   CAN  CAE  CAC    0.00   0.0  0
 3B4  CONST_06  CAO   CAF  CAD  CAC    0.00   0.0  0
 3B4  CONST_07  CAC   CAE  CAN  NAL  180.00   0.0  0
 3B4  CONST_08  CAF   CAO  CAN  NAL  180.00   0.0  0
 3B4  CONST_09  CAM   CAO  CAN  CAE  180.00   0.0  0
 3B4  CONST_10  CAM   CAO  CAF  CAD  180.00   0.0  0
 3B4  CONST_11  CAE   CAN  NAL  CAP    0.00   0.0  0
 3B4  CONST_12  CAO   CAN  NAL  CAP  180.00   0.0  0
 3B4  CONST_13  HAC   CAC  CAE  CAN  180.00   0.0  0
 3B4  CONST_14  HAF   CAF  CAO  CAN  180.00   0.0  0
 3B4  CONST_15  HAD   CAD  CAC  CAE  180.00   0.0  0
 3B4  CONST_16  HAE   CAE  CAC  CAD  180.00   0.0  0
 3B4  CONST_17  HNAL  NAL  CAN  CAE  180.00   0.0  0
 3B4  Var_01    CAI   CAG  CAH  CAJ   55.23  30.0  1
 3B4  Var_02    CAK   CAI  CAG  CAH  -55.16  30.0  1
 3B4  Var_03    CAP   CAJ  CAH  CAG  -56.11  30.0  1
 3B4  Var_04    CAP   CAK  CAI  CAG   55.87  30.0  1
 3B4  Var_05    OAA   CAM  CAO  CAN    3.03  30.0  2

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
 3B4  chir_01  CAP  CAJ  CAK  NAL  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
 3B4  plan-1  NAL   0.020
 3B4  plan-1  CAN   0.020
 3B4  plan-1  CAE   0.020
 3B4  plan-1  CAC   0.020
 3B4  plan-1  CAD   0.020
 3B4  plan-1  CAF   0.020
 3B4  plan-1  CAO   0.020
 3B4  plan-1  CAM   0.020
 3B4  plan-1  HAE   0.020
 3B4  plan-1  HAC   0.020
 3B4  plan-1  HAD   0.020
 3B4  plan-1  HAF   0.020
 3B4  plan-2  CAP   0.020
 3B4  plan-2  NAL   0.020
 3B4  plan-2  CAN   0.020
 3B4  plan-2  HNAL  0.020
 3B4  plan-3  CAO   0.020
 3B4  plan-3  CAM   0.020
 3B4  plan-3  OAB   0.020
 3B4  plan-3  OAA   0.020

