# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 11:18:56 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 2-(3-chloro-2-fluorobenzyl)-6,7-dihydroxy-2,3-dihydro-1H-isoindol-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2CN(Cc3cccc(Cl)c3F)C(=O)c2c1O
#
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
 CI4  CI4  2-(3-chloro-2-fluorobenzyl)-6,7-dihydroxy-2,3-dihydro-1H-isoindol-1-one  ligand  32  21  .  2022-07-24  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_CI4
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
 CI4  CL    CL  CL    0  -0.091   3.8160  -1.7072   1.5331
 CI4  OAC   O   OH1   0  -0.636  -5.6399  -1.1011   0.6804
 CI4  OAD   O   OH1   0  -0.628  -3.7232  -1.7673  -1.1807
 CI4  FAE   F   F     0  -0.288   1.7019  -1.1794  -0.3671
 CI4  CAG   C   CR16  0  -0.344  -4.3167   0.7121   1.4018
 CI4  CAH   C   CR6   0  -0.099   2.0329   1.1290  -0.6377
 CI4  CAI   C   CR16  0  -0.279   2.7620   2.2575  -0.2834
 CI4  CAJ   C   CR16  0  -0.346  -3.1714   1.5052   1.3449
 CI4  CAK   C   CR16  0  -0.221   4.1491   0.9623   1.1944
 CI4  CAM   C   CR6   0   0.301  -4.5041  -0.3816   0.5624
 CI4  CAN   C   CR6   0   0.633   2.3851  -0.0768  -0.0519
 CI4  CAO   C   CR6   0   0.229  -3.5184  -0.7089  -0.3787
 CI4  CAP   C   CR6   0  -0.222   3.4285  -0.1722   0.8522
 CI4  CAQ   C   CR16  0  -0.263   3.8112   2.1782   0.6223
 CI4  CAR   C   CH2   0  -0.266  -0.8814   1.8021   0.0960
 CI4  CAS   C   CR5   0   0.603  -1.2271  -0.0479  -1.3041
 CI4  CAT   C   CR56  0   0.035  -2.2045   1.1770   0.4188
 CI4  CAU   C   CR56  0  -0.181  -2.3878   0.0874  -0.4183
 CI4  NAV   N   NR5   0  -0.506  -0.3831   0.9554  -0.9725
 CI4  HA0   H   HCH2  0   0.282   0.8742   2.2005  -2.0656
 CI4  HA0A  H   HCH2  0   0.288   1.0033   0.4865  -2.4185
 CI4  HOAC  H   HOH1  0   0.475  -5.6471  -1.8389   0.0595
 CI4  HOAD  H   HOH1  0   0.479  -2.9683  -1.8765  -1.7794
 CI4  HAG   H   HCR6  0   0.273  -5.0951   0.9441   2.1187
 CI4  HAI   H   HCR6  0   0.275   2.5002   3.2112  -0.7241
 CI4  HAJ   H   HCR6  0   0.259  -3.0631   2.3478   2.0145
 CI4  HAK   H   HCR6  0   0.291   4.9636   0.8889   1.9017
 CI4  HAQ   H   HCR6  0   0.274   4.3688   3.0661   0.8863
 CI4  HAR   H   HCH2  0   0.274  -0.9788   2.8375  -0.2434
 CI4  HARA  H   HCH2  0   0.272  -0.2010   1.7990   0.9525
 CI4  CA0   C   CH2   0  -0.374   0.8840   1.2072  -1.6096
 CI4  OAB   O   O     0  -0.499  -1.0666  -0.8950  -2.1753

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
 CI4  CAP  CL    single    1.723  0.020  1.723
 CI4  CAH  CA0   single    1.507  0.020  1.507
 CI4  CA0  NAV   single    1.440  0.020  1.440
 CI4  CA0  HA0   single    0.970  0.020  1.090
 CI4  CA0  HA0A  single    0.970  0.020  1.090
 CI4  CAS  OAB   double    1.226  0.020  1.226
 CI4  CAM  OAC   single    1.350  0.020  1.350
 CI4  OAC  HOAC  single    0.850  0.020  0.980
 CI4  CAO  OAD   single    1.344  0.020  1.344
 CI4  OAD  HOAD  single    0.850  0.020  0.980
 CI4  CAN  FAE   single    1.335  0.020  1.335
 CI4  CAJ  CAG   aromatic  1.394  0.020  1.394
 CI4  CAG  CAM   aromatic  1.391  0.020  1.391
 CI4  CAG  HAG   single    0.930  0.020  1.080
 CI4  CAI  CAH   aromatic  1.389  0.020  1.389
 CI4  CAH  CAN   aromatic  1.386  0.020  1.386
 CI4  CAQ  CAI   aromatic  1.388  0.020  1.388
 CI4  CAI  HAI   single    0.930  0.020  1.080
 CI4  CAJ  CAT   aromatic  1.378  0.020  1.378
 CI4  CAJ  HAJ   single    0.930  0.020  1.080
 CI4  CAQ  CAK   aromatic  1.386  0.020  1.386
 CI4  CAK  CAP   aromatic  1.387  0.020  1.387
 CI4  CAK  HAK   single    0.930  0.020  1.080
 CI4  CAM  CAO   aromatic  1.402  0.020  1.402
 CI4  CAP  CAN   aromatic  1.384  0.020  1.384
 CI4  CAU  CAO   aromatic  1.383  0.020  1.383
 CI4  CAQ  HAQ   single    0.930  0.020  1.080
 CI4  CAR  NAV   single    1.452  0.020  1.452
 CI4  CAR  CAT   single    1.499  0.020  1.499
 CI4  CAR  HAR   single    0.970  0.020  1.090
 CI4  CAR  HARA  single    0.970  0.020  1.090
 CI4  NAV  CAS   single    1.352  0.020  1.352
 CI4  CAS  CAU   single    1.466  0.020  1.466
 CI4  CAT  CAU   aromatic  1.386  0.020  1.386

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
 CI4  HOAC  OAC  CAM  110.97  3.000
 CI4  HOAD  OAD  CAO  109.79  3.000
 CI4  HAG   CAG  CAM  118.09  3.000
 CI4  HAG   CAG  CAJ  119.70  3.000
 CI4  CAM   CAG  CAJ  122.22  3.000
 CI4  CAN   CAH  CAI  117.74  3.000
 CI4  CAN   CAH  CA0  120.77  3.000
 CI4  CAI   CAH  CA0  121.49  3.000
 CI4  HAI   CAI  CAQ  119.91  3.000
 CI4  HAI   CAI  CAH  119.00  3.000
 CI4  CAQ   CAI  CAH  121.10  3.000
 CI4  HAJ   CAJ  CAT  122.08  3.000
 CI4  HAJ   CAJ  CAG  120.00  3.000
 CI4  CAT   CAJ  CAG  117.92  3.000
 CI4  HAK   CAK  CAQ  120.89  3.000
 CI4  HAK   CAK  CAP  119.82  3.000
 CI4  CAQ   CAK  CAP  119.29  3.000
 CI4  CAO   CAM  CAG  119.60  3.000
 CI4  CAO   CAM  OAC  121.74  3.000
 CI4  CAG   CAM  OAC  118.66  3.000
 CI4  CAP   CAN  CAH  121.85  3.000
 CI4  CAP   CAN  FAE  118.89  3.000
 CI4  CAH   CAN  FAE  119.25  3.000
 CI4  CAU   CAO  CAM  117.36  3.000
 CI4  CAU   CAO  OAD  124.11  3.000
 CI4  CAM   CAO  OAD  118.53  3.000
 CI4  CAN   CAP  CAK  119.77  3.000
 CI4  CAN   CAP  CL   119.28  3.000
 CI4  CAK   CAP  CL   120.95  3.000
 CI4  HAQ   CAQ  CAK  119.61  3.000
 CI4  HAQ   CAQ  CAI  120.14  3.000
 CI4  CAK   CAQ  CAI  120.25  3.000
 CI4  HARA  CAR  HAR  107.52  3.000
 CI4  HARA  CAR  NAV  111.17  3.000
 CI4  HAR   CAR  NAV  110.75  3.000
 CI4  HARA  CAR  CAT  112.29  3.000
 CI4  HAR   CAR  CAT  112.52  3.000
 CI4  NAV   CAR  CAT  102.61  3.000
 CI4  NAV   CAS  CAU  106.11  3.000
 CI4  CAU   CAS  OAB  126.64  3.000
 CI4  NAV   CAS  OAB  127.24  3.000
 CI4  CAU   CAT  CAR  108.33  3.000
 CI4  CAU   CAT  CAJ  120.01  3.000
 CI4  CAR   CAT  CAJ  131.66  3.000
 CI4  CAT   CAU  CAS  109.43  3.000
 CI4  CAT   CAU  CAO  122.90  3.000
 CI4  CAS   CAU  CAO  127.67  3.000
 CI4  CAS   NAV  CAR  113.51  3.000
 CI4  CAS   NAV  CA0  124.77  3.000
 CI4  CAR   NAV  CA0  121.71  3.000
 CI4  HA0A  CA0  HA0  106.99  3.000
 CI4  HA0A  CA0  NAV  108.00  3.000
 CI4  HA0   CA0  NAV  109.61  3.000
 CI4  HA0A  CA0  CAH  111.15  3.000
 CI4  HA0   CA0  CAH  108.85  3.000
 CI4  NAV   CA0  CAH  112.11  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
 CI4  CONST_01  CAU  CAT  CAJ  CAG     0.00   0.0  0
 CI4  CONST_02  CAU  CAO  CAM  CAG     0.00   0.0  0
 CI4  CONST_03  CAK  CAQ  CAI  CAH     0.00   0.0  0
 CI4  CONST_04  CAK  CAP  CAN  CAH     0.00   0.0  0
 CI4  CONST_05  CAP  CAN  CAH  CAI     0.00   0.0  0
 CI4  CONST_06  CAP  CAK  CAQ  CAI     0.00   0.0  0
 CI4  CONST_07  CAO  CAM  CAG  CAJ     0.00   0.0  0
 CI4  CONST_08  CAO  CAU  CAT  CAJ     0.00   0.0  0
 CI4  CONST_09  CAT  CAJ  CAG  CAM     0.00   0.0  0
 CI4  CONST_10  CAT  CAU  CAO  CAM     0.00   0.0  0
 CI4  CONST_11  CAQ  CAI  CAH  CAN     0.00   0.0  0
 CI4  CONST_12  CAQ  CAK  CAP  CAN     0.00   0.0  0
 CI4  CONST_13  CAU  CAS  NAV  CAR     0.00   0.0  0
 CI4  CONST_14  CAQ  CAK  CAP  CL    180.00   0.0  0
 CI4  CONST_15  CAH  CAN  CAP  CL    180.00   0.0  0
 CI4  CONST_16  CAQ  CAI  CAH  CA0   180.00   0.0  0
 CI4  CONST_17  CAP  CAN  CAH  CA0   180.00   0.0  0
 CI4  CONST_18  CAJ  CAG  CAM  OAC   180.00   0.0  0
 CI4  CONST_19  CAU  CAO  CAM  OAC   180.00   0.0  0
 CI4  CONST_20  CAG  CAM  CAO  OAD   180.00   0.0  0
 CI4  CONST_21  CAS  CAU  CAO  OAD     0.00   0.0  0
 CI4  CONST_22  CAT  CAU  CAO  OAD   180.00   0.0  0
 CI4  CONST_23  CAI  CAH  CAN  FAE   180.00   0.0  0
 CI4  CONST_24  CAK  CAP  CAN  FAE   180.00   0.0  0
 CI4  CONST_25  CAU  CAS  NAV  CA0   180.00   0.0  0
 CI4  CONST_26  CAR  NAV  CAS  OAB   180.00   0.0  0
 CI4  CONST_27  HAQ  CAQ  CAI  CAH   180.00   0.0  0
 CI4  CONST_28  HAK  CAK  CAQ  CAI   180.00   0.0  0
 CI4  CONST_29  HAI  CAI  CAQ  CAK   180.00   0.0  0
 CI4  CONST_30  HAJ  CAJ  CAG  CAM   180.00   0.0  0
 CI4  CONST_31  HAG  CAG  CAM  CAO   180.00   0.0  0
 CI4  CONST_32  OAB  CAS  NAV  CA0     0.00   0.0  0
 CI4  Var_01    CAR  NAV  CA0  CAH    61.13  30.0  3
 CI4  Var_02    NAV  CA0  CAH  CAI  -111.87  30.0  2
 CI4  Var_03    HAR  CAR  CAT  CAJ   -61.05  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
 CI4  plan-1  CL   0.020
 CI4  plan-1  FAE  0.020
 CI4  plan-1  CAH  0.020
 CI4  plan-1  CAI  0.020
 CI4  plan-1  CAK  0.020
 CI4  plan-1  CAN  0.020
 CI4  plan-1  CAP  0.020
 CI4  plan-1  CAQ  0.020
 CI4  plan-1  HAI  0.020
 CI4  plan-1  HAK  0.020
 CI4  plan-1  HAQ  0.020
 CI4  plan-1  CA0  0.020
 CI4  plan-2  OAC  0.020
 CI4  plan-2  OAD  0.020
 CI4  plan-2  CAG  0.020
 CI4  plan-2  CAJ  0.020
 CI4  plan-2  CAM  0.020
 CI4  plan-2  CAO  0.020
 CI4  plan-2  CAR  0.020
 CI4  plan-2  CAS  0.020
 CI4  plan-2  CAT  0.020
 CI4  plan-2  CAU  0.020
 CI4  plan-2  NAV  0.020
 CI4  plan-2  HAG  0.020
 CI4  plan-2  HAJ  0.020
 CI4  plan-2  CA0  0.020
 CI4  plan-2  OAB  0.020

