# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 21:44:13 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: 2-[4-(propan-2-yl)phenyl]-4H-chromen-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1ccc(cc1)C2=CC(=O)c3ccccc3O2
#
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
 A64  A64  2-[4-(propan-2-yl)phenyl]-4H-chromen-4-one  ligand  36  20  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A64
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
 A64  CAS   C  CH3   0  -0.644  -5.8283  -0.0790   1.2339
 A64  CAP   C  CR6   0   0.171  -3.6936   0.3435   0.0034
 A64  CAO   C  CR16  0  -0.315  -2.7925   1.3738   0.2540
 A64  CAN   C  CR16  0  -0.256  -1.4240   1.1543   0.2570
 A64  CAL   C  CR16  0  -0.290  -3.1762  -0.9279  -0.2489
 A64  CAM   C  CR16  0  -0.290  -1.8135  -1.1592  -0.2461
 A64  CAK   C  CR6   0   0.005  -0.9149  -0.1215   0.0135
 A64  CAI   C  CR6   0   0.413   0.5284  -0.3757   0.0390
 A64  OAJ   O  O     0  -0.465   1.2512   0.7370  -0.1374
 A64  CAF   C  CR66  0   0.371   2.6028   0.6967  -0.1149
 A64  CAA   C  CR16  0  -0.329   3.2684   1.9067  -0.2868
 A64  CAB   C  CR16  0  -0.250   4.6481   1.9104  -0.2757
 A64  CAC   C  CR16  0  -0.245   5.3646   0.7237  -0.0957
 A64  CAD   C  CR16  0  -0.293   4.6911  -0.4665   0.0725
 A64  CAE   C  CR66  0  -0.131   3.2928  -0.4983   0.0644
 A64  CAG   C  CR6   0   0.464   2.5417  -1.7478   0.2461
 A64  OAQ   O  O     0  -0.446   3.0944  -2.8292   0.4053
 A64  CAH   C  CR16  0  -0.530   1.1076  -1.5826   0.2338
 A64  C1    C  CH1   0  -0.328  -5.1818   0.5947   0.0226
 A64  C     C  CH3   0  -0.649  -5.8513   0.1510  -1.2772
 A64  HAS1  H  HCH3  0   0.234  -5.3877   0.2732   2.1671
 A64  HAS2  H  HCH3  0   0.233  -6.8979   0.1345   1.2650
 A64  HAS3  H  HCH3  0   0.222  -5.7094  -1.1635   1.1961
 A64  H1    H  HCH1  0   0.245  -5.3282   1.6742   0.1240
 A64  HAO   H  HCR6  0   0.257  -3.1648   2.3708   0.4567
 A64  HAL   H  HCR6  0   0.256  -3.8427  -1.7561  -0.4564
 A64  HAN   H  HCR6  0   0.262  -0.7633   1.9849   0.4646
 A64  HAM   H  HCR6  0   0.262  -1.4517  -2.1544  -0.4694
 A64  HAH   H  HCR6  0   0.279   0.4862  -2.4509   0.4011
 A64  HAA   H  HCR6  0   0.284   2.7061   2.8206  -0.4276
 A64  HAB   H  HCR6  0   0.276   5.1771   2.8445  -0.4099
 A64  HAC   H  HCR6  0   0.269   6.4457   0.7425  -0.0894
 A64  HAD   H  HCR6  0   0.270   5.2363  -1.3901   0.2149
 A64  HC1   H  HCH3  0   0.221  -5.7748  -0.9283  -1.4206
 A64  HC2   H  HCH3  0   0.235  -6.9125   0.4029  -1.2625
 A64  HC3   H  HCH3  0   0.234  -5.4017   0.6364  -2.1439

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
 A64  CAS  C1    single    1.529  0.020  1.529
 A64  CAP  CAO   aromatic  1.392  0.020  1.392
 A64  CAP  CAL   aromatic  1.396  0.020  1.396
 A64  CAP  C1    single    1.509  0.020  1.509
 A64  CAO  CAN   aromatic  1.386  0.020  1.386
 A64  CAN  CAK   aromatic  1.395  0.020  1.395
 A64  CAL  CAM   aromatic  1.382  0.020  1.382
 A64  CAM  CAK   aromatic  1.397  0.020  1.397
 A64  CAK  CAI   single    1.466  0.020  1.466
 A64  CAI  OAJ   single    1.339  0.020  1.339
 A64  CAI  CAH   double    1.353  0.020  1.353
 A64  OAJ  CAF   single    1.352  0.020  1.352
 A64  CAF  CAA   aromatic  1.392  0.020  1.392
 A64  CAF  CAE   aromatic  1.391  0.020  1.391
 A64  CAA  CAB   aromatic  1.380  0.020  1.380
 A64  CAB  CAC   aromatic  1.398  0.020  1.398
 A64  CAC  CAD   aromatic  1.378  0.020  1.378
 A64  CAD  CAE   aromatic  1.399  0.020  1.399
 A64  CAE  CAG   single    1.469  0.020  1.469
 A64  CAG  OAQ   double    1.225  0.020  1.225
 A64  CAG  CAH   single    1.444  0.020  1.444
 A64  C1   C     single    1.528  0.020  1.528
 A64  CAS  HAS1  single    0.970  0.020  1.090
 A64  CAS  HAS2  single    0.970  0.020  1.090
 A64  CAS  HAS3  single    0.970  0.020  1.090
 A64  C1   H1    single    0.970  0.020  1.090
 A64  CAO  HAO   single    0.930  0.020  1.080
 A64  CAL  HAL   single    0.930  0.020  1.080
 A64  CAN  HAN   single    0.930  0.020  1.080
 A64  CAM  HAM   single    0.930  0.020  1.080
 A64  CAH  HAH   single    0.930  0.020  1.080
 A64  CAA  HAA   single    0.930  0.020  1.080
 A64  CAB  HAB   single    0.930  0.020  1.080
 A64  CAC  HAC   single    0.930  0.020  1.080
 A64  CAD  HAD   single    0.930  0.020  1.080
 A64  C    HC1   single    0.970  0.020  1.090
 A64  C    HC2   single    0.970  0.020  1.090
 A64  C    HC3   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
 A64  HAS3  CAS  HAS2  107.59  3.000
 A64  HAS3  CAS  HAS1  107.85  3.000
 A64  HAS2  CAS  HAS1  107.97  3.000
 A64  HAS3  CAS  C1    111.36  3.000
 A64  HAS2  CAS  C1    110.53  3.000
 A64  HAS1  CAS  C1    111.39  3.000
 A64  C1    CAP  CAL   121.29  3.000
 A64  C1    CAP  CAO   120.86  3.000
 A64  CAL   CAP  CAO   117.84  3.000
 A64  HAO   CAO  CAN   118.99  3.000
 A64  HAO   CAO  CAP   119.51  3.000
 A64  CAN   CAO  CAP   121.50  3.000
 A64  HAN   CAN  CAK   120.85  3.000
 A64  HAN   CAN  CAO   118.82  3.000
 A64  CAK   CAN  CAO   120.32  3.000
 A64  HAL   CAL  CAM   118.62  3.000
 A64  HAL   CAL  CAP   120.21  3.000
 A64  CAM   CAL  CAP   121.17  3.000
 A64  HAM   CAM  CAK   120.42  3.000
 A64  HAM   CAM  CAL   118.89  3.000
 A64  CAK   CAM  CAL   120.68  3.000
 A64  CAI   CAK  CAM   120.51  3.000
 A64  CAI   CAK  CAN   121.00  3.000
 A64  CAM   CAK  CAN   118.48  3.000
 A64  CAH   CAI  OAJ   121.96  3.000
 A64  CAH   CAI  CAK   125.38  3.000
 A64  OAJ   CAI  CAK   112.66  3.000
 A64  CAF   OAJ  CAI   120.84  3.000
 A64  CAE   CAF  CAA   121.69  3.000
 A64  CAE   CAF  OAJ   121.56  3.000
 A64  CAA   CAF  OAJ   116.75  3.000
 A64  HAA   CAA  CAB   121.23  3.000
 A64  HAA   CAA  CAF   120.12  3.000
 A64  CAB   CAA  CAF   118.66  3.000
 A64  HAB   CAB  CAC   119.89  3.000
 A64  HAB   CAB  CAA   119.35  3.000
 A64  CAC   CAB  CAA   120.75  3.000
 A64  HAC   CAC  CAD   120.19  3.000
 A64  HAC   CAC  CAB   119.90  3.000
 A64  CAD   CAC  CAB   119.90  3.000
 A64  HAD   CAD  CAE   119.02  3.000
 A64  HAD   CAD  CAC   120.48  3.000
 A64  CAE   CAD  CAC   120.50  3.000
 A64  CAG   CAE  CAD   121.99  3.000
 A64  CAG   CAE  CAF   119.52  3.000
 A64  CAD   CAE  CAF   118.49  3.000
 A64  CAH   CAG  OAQ   123.40  3.000
 A64  CAH   CAG  CAE   114.17  3.000
 A64  OAQ   CAG  CAE   122.43  3.000
 A64  HAH   CAH  CAG   118.54  3.000
 A64  HAH   CAH  CAI   119.53  3.000
 A64  CAG   CAH  CAI   121.92  3.000
 A64  H1    C1   C     107.86  3.000
 A64  H1    C1   CAP   107.29  3.000
 A64  C     C1   CAP   111.89  3.000
 A64  H1    C1   CAS   107.74  3.000
 A64  C     C1   CAS   111.14  3.000
 A64  CAP   C1   CAS   110.71  3.000
 A64  HC3   C    HC2   108.00  3.000
 A64  HC3   C    HC1   107.86  3.000
 A64  HC2   C    HC1   107.35  3.000
 A64  HC3   C    C1    111.49  3.000
 A64  HC2   C    C1    110.35  3.000
 A64  HC1   C    C1    111.61  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
 A64  CONST_01  CAK   CAN  CAO  CAP     0.00   0.0  0
 A64  CONST_02  CAK   CAM  CAL  CAP     0.00   0.0  0
 A64  CONST_03  CAM   CAL  CAP  CAO     0.00   0.0  0
 A64  CONST_04  CAM   CAK  CAN  CAO     0.00   0.0  0
 A64  CONST_05  CAL   CAP  CAO  CAN     0.00   0.0  0
 A64  CONST_06  CAL   CAM  CAK  CAN     0.00   0.0  0
 A64  CONST_07  CAC   CAB  CAA  CAF     0.00   0.0  0
 A64  CONST_08  CAC   CAD  CAE  CAF     0.00   0.0  0
 A64  CONST_09  CAD   CAE  CAF  CAA     0.00   0.0  0
 A64  CONST_10  CAD   CAC  CAB  CAA     0.00   0.0  0
 A64  CONST_11  CAE   CAF  CAA  CAB     0.00   0.0  0
 A64  CONST_12  CAE   CAD  CAC  CAB     0.00   0.0  0
 A64  CONST_13  CAI   CAK  CAN  CAO   180.00   0.0  0
 A64  CONST_14  CAI   CAK  CAM  CAL   180.00   0.0  0
 A64  CONST_15  C1    CAP  CAO  CAN   180.00   0.0  0
 A64  CONST_16  C1    CAP  CAL  CAM   180.00   0.0  0
 A64  CONST_17  HAN   CAN  CAO  CAP   180.00   0.0  0
 A64  CONST_18  HAM   CAM  CAL  CAP   180.00   0.0  0
 A64  CONST_19  HAL   CAL  CAP  CAO   180.00   0.0  0
 A64  CONST_20  HAO   CAO  CAP  CAL   180.00   0.0  0
 A64  CONST_21  HAA   CAA  CAF  OAJ     0.00   0.0  0
 A64  CONST_22  HAB   CAB  CAA  CAF   180.00   0.0  0
 A64  CONST_23  HAD   CAD  CAE  CAF   180.00   0.0  0
 A64  CONST_24  HAC   CAC  CAB  CAA   180.00   0.0  0
 A64  Var_01    OAJ   CAI  CAK  CAN   -21.00  30.0  2
 A64  Var_02    CAG   CAH  CAI  CAK  -179.93  30.0  1
 A64  Var_03    CAA   CAF  OAJ  CAI  -179.03  30.0  1
 A64  Var_04    CAE   CAG  CAH  CAI     1.45  30.0  1
 A64  Var_05    CAH   CAG  CAE  CAF    -0.77  30.0  1
 A64  Var_06    CAO   CAP  C1   CAS  -110.10  30.0  2
 A64  Var_07    HAS1  CAS  C1   CAP    57.91  30.0  3
 A64  Var_08    HC1   C    C1   CAP    64.41  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
 A64  plan-1  CAP  0.020
 A64  plan-1  CAO  0.020
 A64  plan-1  CAN  0.020
 A64  plan-1  CAL  0.020
 A64  plan-1  CAM  0.020
 A64  plan-1  CAK  0.020
 A64  plan-1  CAI  0.020
 A64  plan-1  C1   0.020
 A64  plan-1  HAO  0.020
 A64  plan-1  HAL  0.020
 A64  plan-1  HAN  0.020
 A64  plan-1  HAM  0.020
 A64  plan-2  OAJ  0.020
 A64  plan-2  CAF  0.020
 A64  plan-2  CAA  0.020
 A64  plan-2  CAB  0.020
 A64  plan-2  CAC  0.020
 A64  plan-2  CAD  0.020
 A64  plan-2  CAE  0.020
 A64  plan-2  CAG  0.020
 A64  plan-2  HAA  0.020
 A64  plan-2  HAB  0.020
 A64  plan-2  HAC  0.020
 A64  plan-2  HAD  0.020
 A64  plan-3  CAE  0.020
 A64  plan-3  CAG  0.020
 A64  plan-3  OAQ  0.020
 A64  plan-3  CAH  0.020

