# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 06:26:23 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: naphtho[2,1-b:7,6-b']difuran-2,8-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1oc2cc3c(ccc4oc(cc34)C(O)=O)cc2c1
#
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
 01I  01I  'naphtho[2,1-b:7,6-b']difuran-2,8-dicarboxylic acid'  ligand  30  22  .  2021-07-27  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_01I
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
 01I  CAA   C  CR16  0  -0.394   1.4137   2.1036  -0.0073
 01I  CAB   C  CR56  0   0.073   2.3527   1.0926  -0.0016
 01I  CAC   C  CR56  0   0.409   1.9299  -0.2528   0.0058
 01I  CAD   C  CR16  0  -0.451   0.6153  -0.6370   0.0068
 01I  CAE   C  CR66  0   0.088  -0.3402   0.3873   0.0008
 01I  CAF   C  CR66  0   0.086   0.0531   1.7647  -0.0058
 01I  CAG   C  CR56  0   0.050  -1.7410   0.1250   0.0009
 01I  CAH   C  CR56  0   0.353  -2.6425   1.1731  -0.0042
 01I  CAI   C  CR16  0  -0.337  -2.2762   2.5306  -0.0101
 01I  CAJ   C  CR16  0  -0.317  -0.9411   2.7965  -0.0111
 01I  CAK   C  CR15  0  -0.339   3.7842   1.0384  -0.0009
 01I  CAL   C  CR5   0   0.247   4.1011  -0.2736   0.0068
 01I  OAM   O  O     0  -0.456   2.9992  -1.0743   0.0110
 01I  CAN   C  CR15  0  -0.377  -2.5302  -1.0588   0.0047
 01I  CAO   C  CR5   0   0.243  -3.8212  -0.6410   0.0024
 01I  OAP   O  O     0  -0.436  -3.9016   0.7140  -0.0032
 01I  CAQ   C  C     0   0.469  -5.0492  -1.4323   0.0057
 01I  CAR   C  C     0   0.471   5.4293  -0.8946   0.0137
 01I  OAS   O  O     0  -0.426   6.4438  -0.2425   0.0059
 01I  OAT   O  OH1   0  -0.591  -6.1384  -0.6827   0.0096
 01I  OAU   O  O     0  -0.432  -5.0396  -2.6396   0.0054
 01I  OAV   O  OH1   0  -0.587   5.3715  -2.2137   0.0299
 01I  HAA   H  HCR6  0   0.271   1.7145   3.1438  -0.0127
 01I  HAD   H  HCR6  0   0.271   0.3269  -1.6801   0.0128
 01I  HAI   H  HCR6  0   0.282  -3.0177   3.3173  -0.0141
 01I  HAJ   H  HCR6  0   0.271  -0.6036   3.8252  -0.0161
 01I  HAK   H  HCR5  0   0.288   4.4764   1.8644  -0.0046
 01I  HAN   H  HCR5  0   0.280  -2.1971  -2.0843   0.0093
 01I  HOAT  H  HOH1  0   0.495  -6.9281  -1.2448   0.0121
 01I  HOAV  H  HOH1  0   0.496   6.2665  -2.5863   0.0370

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
 01I  CAB  CAA   aromatic  1.380  0.020  1.380
 01I  CAA  CAF   aromatic  1.402  0.020  1.402
 01I  CAA  HAA   single    0.930  0.020  1.080
 01I  CAK  CAB   aromatic  1.433  0.020  1.433
 01I  CAC  CAB   aromatic  1.410  0.020  1.410
 01I  OAM  CAC   aromatic  1.348  0.020  1.348
 01I  CAC  CAD   aromatic  1.370  0.020  1.370
 01I  CAD  CAE   aromatic  1.401  0.020  1.401
 01I  CAD  HAD   single    0.930  0.020  1.080
 01I  CAE  CAG   aromatic  1.425  0.020  1.425
 01I  CAE  CAF   aromatic  1.432  0.020  1.432
 01I  CAF  CAJ   aromatic  1.433  0.020  1.433
 01I  CAN  CAG   aromatic  1.423  0.020  1.423
 01I  CAG  CAH   aromatic  1.383  0.020  1.383
 01I  CAH  OAP   aromatic  1.340  0.020  1.340
 01I  CAH  CAI   aromatic  1.406  0.020  1.406
 01I  CAJ  CAI   aromatic  1.361  0.020  1.361
 01I  CAI  HAI   single    0.930  0.020  1.080
 01I  CAJ  HAJ   single    0.930  0.020  1.080
 01I  CAL  CAK   aromatic  1.350  0.020  1.350
 01I  CAK  HAK   single    0.930  0.020  1.080
 01I  CAR  CAL   single    1.466  0.020  1.466
 01I  CAL  OAM   aromatic  1.362  0.020  1.362
 01I  CAN  CAO   aromatic  1.357  0.020  1.357
 01I  CAN  HAN   single    0.930  0.020  1.080
 01I  CAO  CAQ   single    1.461  0.020  1.461
 01I  CAO  OAP   aromatic  1.357  0.020  1.357
 01I  OAU  CAQ   double    1.207  0.020  1.207
 01I  CAQ  OAT   single    1.322  0.020  1.322
 01I  OAS  CAR   double    1.206  0.020  1.206
 01I  OAV  CAR   single    1.320  0.020  1.320
 01I  OAT  HOAT  single    0.850  0.020  0.980
 01I  OAV  HOAV  single    0.850  0.020  0.980

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
 01I  HAA   CAA  CAF  120.11  3.000
 01I  HAA   CAA  CAB  120.99  3.000
 01I  CAF   CAA  CAB  118.90  3.000
 01I  CAK   CAB  CAC  105.28  3.000
 01I  CAC   CAB  CAA  119.67  3.000
 01I  CAK   CAB  CAA  135.05  3.000
 01I  OAM   CAC  CAD  126.18  3.000
 01I  CAD   CAC  CAB  123.74  3.000
 01I  OAM   CAC  CAB  110.09  3.000
 01I  HAD   CAD  CAE  121.54  3.000
 01I  HAD   CAD  CAC  121.74  3.000
 01I  CAE   CAD  CAC  116.72  3.000
 01I  CAG   CAE  CAF  116.54  3.000
 01I  CAF   CAE  CAD  121.06  3.000
 01I  CAG   CAE  CAD  122.40  3.000
 01I  CAJ   CAF  CAE  120.13  3.000
 01I  CAJ   CAF  CAA  119.95  3.000
 01I  CAE   CAF  CAA  119.92  3.000
 01I  CAN   CAG  CAH  105.61  3.000
 01I  CAH   CAG  CAE  120.09  3.000
 01I  CAN   CAG  CAE  134.30  3.000
 01I  OAP   CAH  CAI  125.14  3.000
 01I  CAI   CAH  CAG  124.20  3.000
 01I  OAP   CAH  CAG  110.67  3.000
 01I  HAI   CAI  CAJ  122.04  3.000
 01I  HAI   CAI  CAH  121.59  3.000
 01I  CAJ   CAI  CAH  116.37  3.000
 01I  HAJ   CAJ  CAI  119.43  3.000
 01I  HAJ   CAJ  CAF  117.91  3.000
 01I  CAI   CAJ  CAF  122.67  3.000
 01I  HAK   CAK  CAL  126.46  3.000
 01I  HAK   CAK  CAB  127.79  3.000
 01I  CAL   CAK  CAB  105.75  3.000
 01I  CAR   CAL  OAM  118.93  3.000
 01I  OAM   CAL  CAK  112.43  3.000
 01I  CAR   CAL  CAK  128.64  3.000
 01I  CAL   OAM  CAC  106.46  3.000
 01I  HAN   CAN  CAO  125.93  3.000
 01I  HAN   CAN  CAG  128.32  3.000
 01I  CAO   CAN  CAG  105.76  3.000
 01I  CAQ   CAO  OAP  119.40  3.000
 01I  OAP   CAO  CAN  111.33  3.000
 01I  CAQ   CAO  CAN  129.27  3.000
 01I  CAO   OAP  CAH  106.64  3.000
 01I  OAU   CAQ  OAT  124.99  3.000
 01I  OAT   CAQ  CAO  112.67  3.000
 01I  OAU   CAQ  CAO  122.34  3.000
 01I  OAV   CAR  OAS  125.25  3.000
 01I  OAV   CAR  CAL  112.55  3.000
 01I  OAS   CAR  CAL  122.20  3.000
 01I  HOAT  OAT  CAQ  110.02  3.000
 01I  HOAV  OAV  CAR  110.10  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
 01I  CONST_01  CAL   CAK  CAB  CAA  180.00   0.0  0
 01I  CONST_02  OAM   CAC  CAB  CAA  180.00   0.0  0
 01I  CONST_03  CAD   CAC  CAB  CAA    0.00   0.0  0
 01I  CONST_04  CAD   CAE  CAF  CAA    0.00   0.0  0
 01I  CONST_05  CAG   CAE  CAF  CAA  180.00   0.0  0
 01I  CONST_06  CAI   CAJ  CAF  CAA  180.00   0.0  0
 01I  CONST_07  CAE   CAF  CAA  CAB    0.00   0.0  0
 01I  CONST_08  CAJ   CAF  CAA  CAB  180.00   0.0  0
 01I  CONST_09  OAM   CAL  CAK  CAB    0.00   0.0  0
 01I  CONST_10  CAL   OAM  CAC  CAB    0.00   0.0  0
 01I  CONST_11  CAE   CAD  CAC  CAB    0.00   0.0  0
 01I  CONST_12  CAF   CAA  CAB  CAC    0.00   0.0  0
 01I  CONST_13  CAL   CAK  CAB  CAC    0.00   0.0  0
 01I  CONST_14  CAK   CAL  OAM  CAC    0.00   0.0  0
 01I  CONST_15  CAG   CAE  CAD  CAC  180.00   0.0  0
 01I  CONST_16  CAF   CAE  CAD  CAC    0.00   0.0  0
 01I  CONST_17  CAK   CAB  CAC  CAD  180.00   0.0  0
 01I  CONST_18  CAL   OAM  CAC  CAD  180.00   0.0  0
 01I  CONST_19  CAN   CAG  CAE  CAD    0.00   0.0  0
 01I  CONST_20  CAH   CAG  CAE  CAD  180.00   0.0  0
 01I  CONST_21  CAJ   CAF  CAE  CAD  180.00   0.0  0
 01I  CONST_22  OAM   CAC  CAD  CAE  180.00   0.0  0
 01I  CONST_23  CAO   CAN  CAG  CAE  180.00   0.0  0
 01I  CONST_24  OAP   CAH  CAG  CAE  180.00   0.0  0
 01I  CONST_25  CAI   CAH  CAG  CAE    0.00   0.0  0
 01I  CONST_26  CAI   CAJ  CAF  CAE    0.00   0.0  0
 01I  CONST_27  CAK   CAB  CAA  CAF  180.00   0.0  0
 01I  CONST_28  CAN   CAG  CAE  CAF  180.00   0.0  0
 01I  CONST_29  CAH   CAG  CAE  CAF    0.00   0.0  0
 01I  CONST_30  CAH   CAI  CAJ  CAF    0.00   0.0  0
 01I  CONST_31  CAJ   CAF  CAE  CAG    0.00   0.0  0
 01I  CONST_32  OAP   CAO  CAN  CAG    0.00   0.0  0
 01I  CONST_33  CAO   OAP  CAH  CAG    0.00   0.0  0
 01I  CONST_34  CAJ   CAI  CAH  CAG    0.00   0.0  0
 01I  CONST_35  CAO   CAN  CAG  CAH    0.00   0.0  0
 01I  CONST_36  CAN   CAO  OAP  CAH    0.00   0.0  0
 01I  CONST_37  CAN   CAG  CAH  CAI  180.00   0.0  0
 01I  CONST_38  CAO   OAP  CAH  CAI  180.00   0.0  0
 01I  CONST_39  OAP   CAH  CAI  CAJ  180.00   0.0  0
 01I  CONST_40  OAM   CAC  CAB  CAK    0.00   0.0  0
 01I  CONST_41  OAP   CAH  CAG  CAN    0.00   0.0  0
 01I  CONST_42  CAR   CAL  CAK  CAB  180.00   0.0  0
 01I  CONST_43  CAR   CAL  OAM  CAC  180.00   0.0  0
 01I  CONST_44  CAQ   CAO  CAN  CAG  180.00   0.0  0
 01I  CONST_45  CAQ   CAO  OAP  CAH  180.00   0.0  0
 01I  CONST_46  HAK   CAK  CAB  CAA    0.00   0.0  0
 01I  CONST_47  HAJ   CAJ  CAF  CAA    0.00   0.0  0
 01I  CONST_48  HAD   CAD  CAC  CAB  180.00   0.0  0
 01I  CONST_49  HAA   CAA  CAB  CAC  180.00   0.0  0
 01I  CONST_50  HAN   CAN  CAG  CAE    0.00   0.0  0
 01I  CONST_51  HAI   CAI  CAJ  CAF  180.00   0.0  0
 01I  CONST_52  HOAV  OAV  CAR  CAL  180.00   0.0  0
 01I  CONST_53  HOAT  OAT  CAQ  CAO  180.00   0.0  0
 01I  Var_01    OAS   CAR  CAL  CAK   -0.41  30.0  3
 01I  Var_02    OAU   CAQ  CAO  CAN   -0.32  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
 01I  plan-1  CAA   0.020
 01I  plan-1  CAB   0.020
 01I  plan-1  CAC   0.020
 01I  plan-1  CAD   0.020
 01I  plan-1  CAE   0.020
 01I  plan-1  CAF   0.020
 01I  plan-1  CAG   0.020
 01I  plan-1  CAH   0.020
 01I  plan-1  CAI   0.020
 01I  plan-1  CAJ   0.020
 01I  plan-1  CAK   0.020
 01I  plan-1  CAL   0.020
 01I  plan-1  OAM   0.020
 01I  plan-1  CAN   0.020
 01I  plan-1  CAO   0.020
 01I  plan-1  OAP   0.020
 01I  plan-1  CAQ   0.020
 01I  plan-1  CAR   0.020
 01I  plan-1  HAA   0.020
 01I  plan-1  HAD   0.020
 01I  plan-1  HAI   0.020
 01I  plan-1  HAJ   0.020
 01I  plan-1  HAK   0.020
 01I  plan-1  HAN   0.020
 01I  plan-2  CAO   0.020
 01I  plan-2  CAQ   0.020
 01I  plan-2  OAT   0.020
 01I  plan-2  OAU   0.020
 01I  plan-2  HOAT  0.020
 01I  plan-3  CAL   0.020
 01I  plan-3  CAR   0.020
 01I  plan-3  OAS   0.020
 01I  plan-3  OAV   0.020
 01I  plan-3  HOAV  0.020

