# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 10:20:09 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 2,2'-iminodibenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccccc1Nc2ccccc2C(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
 17C  17C  '2,2'-iminodibenzoic acid '  ligand  28  19  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_17C
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
 17C  OAA   O  OC    -1  -0.592  -3.6262  -1.9509   1.1259
 17C  OAB   O  OC    -1  -0.592   3.6298  -1.8029  -1.1623
 17C  OAC   O  O      0  -0.589  -1.4955  -2.3049   0.6085
 17C  OAD   O  O      0  -0.589   1.5385  -2.2625  -0.5703
 17C  CAE   C  CR16   0  -0.258  -2.5161   2.3363  -1.1312
 17C  CAF   C  CR16   0  -0.258   2.3867   2.4165   1.1532
 17C  CAG   C  CR16   0  -0.279  -3.7099   1.6966  -0.8197
 17C  CAH   C  CR16   0  -0.279   3.6019   1.8167   0.8456
 17C  CAI   C  CR16   0  -0.327  -1.3077   1.7281  -0.8525
 17C  CAJ   C  CR16   0  -0.326   1.1999   1.7696   0.8675
 17C  CAK   C  CR16   0  -0.285  -3.6555   0.4404  -0.2412
 17C  CAL   C  CR16   0  -0.286   3.5916   0.5622   0.2608
 17C  CAN   C  C      0   0.408  -2.5287  -1.6022   0.6510
 17C  CAO   C  C      0   0.405   2.5341  -1.5107  -0.6469
 17C  CAP   C  CR6    0   0.302  -1.2421   0.4613  -0.2466
 17C  CAQ   C  CR6    0   0.300   1.1790   0.5026   0.2592
 17C  CAR   C  CR6    0  -0.193  -2.4540  -0.2060   0.0494
 17C  CAS   C  CR6    0  -0.187   2.4131  -0.1220  -0.0366
 17C  HAE   H  HCR6   0   0.247  -2.5222   3.3094  -1.6072
 17C  HAF   H  HCR6   0   0.247   2.3589   3.3880   1.6313
 17C  HAG   H  HCR6   0   0.239  -4.6620   2.1652  -1.0315
 17C  HAH   H  HCR6   0   0.239   4.5374   2.3152   1.0634
 17C  HAI   H  HCR6   0   0.265  -0.3921   2.2343  -1.1281
 17C  HAJ   H  HCR6   0   0.265   0.2670   2.2451   1.1395
 17C  HAK   H  HCR6   0   0.241  -4.5765  -0.0711   0.0039
 17C  HAL   H  HCR6   0   0.241   4.5306   0.0837   0.0165
 17C  HNAM  H  HNH1   0   0.424  -0.0075  -1.1493   0.0149
 17C  NAM   N  NH1    0  -0.784  -0.0208  -0.1316   0.0030

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
 17C  CAN  OAA   deloc     1.246  0.020  1.246
 17C  CAO  OAB   deloc     1.246  0.020  1.246
 17C  OAC  CAN   deloc     1.250  0.020  1.250
 17C  OAD  CAO   deloc     1.250  0.020  1.250
 17C  CAG  CAE   aromatic  1.390  0.020  1.390
 17C  CAE  CAI   aromatic  1.381  0.020  1.381
 17C  CAE  HAE   single    0.930  0.020  1.080
 17C  CAJ  CAF   aromatic  1.382  0.020  1.382
 17C  CAF  CAH   aromatic  1.390  0.020  1.390
 17C  CAF  HAF   single    0.930  0.020  1.080
 17C  CAK  CAG   aromatic  1.384  0.020  1.384
 17C  CAG  HAG   single    0.930  0.020  1.080
 17C  CAL  CAH   aromatic  1.384  0.020  1.384
 17C  CAH  HAH   single    0.930  0.020  1.080
 17C  CAP  CAI   aromatic  1.406  0.020  1.406
 17C  CAI  HAI   single    0.930  0.020  1.080
 17C  CAQ  CAJ   aromatic  1.406  0.020  1.406
 17C  CAJ  HAJ   single    0.930  0.020  1.080
 17C  CAK  CAR   aromatic  1.395  0.020  1.395
 17C  CAK  HAK   single    0.930  0.020  1.080
 17C  CAS  CAL   aromatic  1.395  0.020  1.395
 17C  CAL  HAL   single    0.930  0.020  1.080
 17C  CAP  NAM   single    1.380  0.020  1.380
 17C  NAM  CAQ   single    1.381  0.020  1.381
 17C  NAM  HNAM  single    0.860  0.020  1.020
 17C  CAN  CAR   single    1.522  0.020  1.522
 17C  CAO  CAS   single    1.522  0.020  1.522
 17C  CAR  CAP   aromatic  1.415  0.020  1.415
 17C  CAQ  CAS   aromatic  1.414  0.020  1.414

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
 17C  HAE   CAE  CAI  119.28  3.000
 17C  HAE   CAE  CAG  120.48  3.000
 17C  CAI   CAE  CAG  120.24  3.000
 17C  HAF   CAF  CAJ  119.29  3.000
 17C  HAF   CAF  CAH  120.48  3.000
 17C  CAJ   CAF  CAH  120.22  3.000
 17C  HAG   CAG  CAK  120.63  3.000
 17C  HAG   CAG  CAE  120.84  3.000
 17C  CAK   CAG  CAE  118.54  3.000
 17C  HAH   CAH  CAL  120.59  3.000
 17C  HAH   CAH  CAF  120.84  3.000
 17C  CAL   CAH  CAF  118.57  3.000
 17C  HAI   CAI  CAP  119.47  3.000
 17C  HAI   CAI  CAE  118.88  3.000
 17C  CAP   CAI  CAE  121.64  3.000
 17C  HAJ   CAJ  CAQ  119.49  3.000
 17C  HAJ   CAJ  CAF  118.88  3.000
 17C  CAQ   CAJ  CAF  121.62  3.000
 17C  HAK   CAK  CAR  117.84  3.000
 17C  HAK   CAK  CAG  119.37  3.000
 17C  CAR   CAK  CAG  122.79  3.000
 17C  HAL   CAL  CAS  117.92  3.000
 17C  HAL   CAL  CAH  119.33  3.000
 17C  CAS   CAL  CAH  122.75  3.000
 17C  CAR   CAN  OAC  117.48  3.000
 17C  CAR   CAN  OAA  116.79  3.000
 17C  OAC   CAN  OAA  125.72  3.000
 17C  CAS   CAO  OAD  117.45  3.000
 17C  CAS   CAO  OAB  116.74  3.000
 17C  OAD   CAO  OAB  125.79  3.000
 17C  CAR   CAP  NAM  121.16  3.000
 17C  CAR   CAP  CAI  118.38  3.000
 17C  NAM   CAP  CAI  120.41  3.000
 17C  CAS   CAQ  NAM  121.09  3.000
 17C  CAS   CAQ  CAJ  118.40  3.000
 17C  NAM   CAQ  CAJ  120.48  3.000
 17C  CAP   CAR  CAN  123.88  3.000
 17C  CAP   CAR  CAK  118.40  3.000
 17C  CAN   CAR  CAK  117.72  3.000
 17C  CAQ   CAS  CAO  123.80  3.000
 17C  CAQ   CAS  CAL  118.42  3.000
 17C  CAO   CAS  CAL  117.77  3.000
 17C  HNAM  NAM  CAQ  116.47  3.000
 17C  HNAM  NAM  CAP  116.30  3.000
 17C  CAQ   NAM  CAP  127.22  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
 17C  CONST_01  CAR  CAK  CAG  CAE    0.00   0.0  0
 17C  CONST_02  CAR  CAP  CAI  CAE    0.00   0.0  0
 17C  CONST_03  CAS  CAQ  CAJ  CAF    0.00   0.0  0
 17C  CONST_04  CAS  CAL  CAH  CAF    0.00   0.0  0
 17C  CONST_05  CAP  CAI  CAE  CAG    0.00   0.0  0
 17C  CONST_06  CAP  CAR  CAK  CAG    0.00   0.0  0
 17C  CONST_07  CAQ  CAJ  CAF  CAH    0.00   0.0  0
 17C  CONST_08  CAQ  CAS  CAL  CAH    0.00   0.0  0
 17C  CONST_09  CAK  CAG  CAE  CAI    0.00   0.0  0
 17C  CONST_10  CAK  CAR  CAP  CAI    0.00   0.0  0
 17C  CONST_11  CAL  CAH  CAF  CAJ    0.00   0.0  0
 17C  CONST_12  CAL  CAS  CAQ  CAJ    0.00   0.0  0
 17C  CONST_13  NAM  CAP  CAI  CAE  180.00   0.0  0
 17C  CONST_14  NAM  CAQ  CAJ  CAF  180.00   0.0  0
 17C  CONST_15  CAN  CAR  CAK  CAG  180.00   0.0  0
 17C  CONST_16  CAO  CAS  CAL  CAH  180.00   0.0  0
 17C  CONST_17  CAN  CAR  CAP  CAI  180.00   0.0  0
 17C  CONST_18  CAO  CAS  CAQ  CAJ  180.00   0.0  0
 17C  CONST_19  NAM  CAP  CAR  CAK  180.00   0.0  0
 17C  CONST_20  NAM  CAQ  CAS  CAL  180.00   0.0  0
 17C  CONST_21  HAK  CAK  CAG  CAE  180.00   0.0  0
 17C  CONST_22  HAL  CAL  CAH  CAF  180.00   0.0  0
 17C  CONST_23  HAI  CAI  CAE  CAG  180.00   0.0  0
 17C  CONST_24  HAJ  CAJ  CAF  CAH  180.00   0.0  0
 17C  CONST_25  HAG  CAG  CAE  CAI  180.00   0.0  0
 17C  CONST_26  HAH  CAH  CAF  CAJ  180.00   0.0  0
 17C  CONST_27  HAE  CAE  CAG  CAK  180.00   0.0  0
 17C  CONST_28  HAF  CAF  CAH  CAL  180.00   0.0  0
 17C  Var_01    CAQ  NAM  CAP  CAI   29.18  30.0  2
 17C  Var_02    CAP  NAM  CAQ  CAJ   28.60  30.0  2
 17C  Var_03    CAK  CAR  CAN  OAA  -16.06  30.0  2
 17C  Var_04    CAL  CAS  CAO  OAB  -18.43  30.0  2

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
 17C  plan-1  CAE  0.020
 17C  plan-1  CAG  0.020
 17C  plan-1  CAI  0.020
 17C  plan-1  CAK  0.020
 17C  plan-1  CAN  0.020
 17C  plan-1  CAP  0.020
 17C  plan-1  CAR  0.020
 17C  plan-1  HAE  0.020
 17C  plan-1  HAG  0.020
 17C  plan-1  HAI  0.020
 17C  plan-1  HAK  0.020
 17C  plan-1  NAM  0.020
 17C  plan-2  CAF  0.020
 17C  plan-2  CAH  0.020
 17C  plan-2  CAJ  0.020
 17C  plan-2  CAL  0.020
 17C  plan-2  CAO  0.020
 17C  plan-2  CAQ  0.020
 17C  plan-2  CAS  0.020
 17C  plan-2  HAF  0.020
 17C  plan-2  HAH  0.020
 17C  plan-2  HAJ  0.020
 17C  plan-2  HAL  0.020
 17C  plan-2  NAM  0.020
 17C  plan-3  OAA  0.020
 17C  plan-3  OAC  0.020
 17C  plan-3  CAN  0.020
 17C  plan-3  CAR  0.020
 17C  plan-4  OAB  0.020
 17C  plan-4  OAD  0.020
 17C  plan-4  CAO  0.020
 17C  plan-4  CAS  0.020

