# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 13:12:29 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  28  22  .  2021-07-27  2021-07-27  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.415   1.4176   2.1065  -0.0057
 01I  CAB  C  CR56   0   0.079   2.3491   1.0907   0.0065
 01I  CAC  C  CR56   0   0.391   1.9108  -0.2516   0.0211
 01I  CAD  C  CR16   0  -0.460   0.5924  -0.6198   0.0233
 01I  CAE  C  CR6    0   0.066  -0.3605   0.4121   0.0115
 01I  CAF  C  CR6    0   0.083   0.0485   1.7846  -0.0028
 01I  CAG  C  CR5    0   0.052  -1.7612   0.1569   0.0144
 01I  CAH  C  CR5    0   0.325  -2.6539   1.2107   0.0058
 01I  CAI  C  C1     0  -0.343  -2.2736   2.5633  -0.0084
 01I  CAJ  C  C1     0  -0.334  -0.9347   2.8237  -0.0128
 01I  CAK  C  CR15   0  -0.397   3.7827   1.0114   0.0120
 01I  CAL  C  CR5    0   0.194   4.0964  -0.3018   0.0301
 01I  OAM  O  O      0  -0.462   2.9725  -1.0827   0.0342
 01I  CAN  C  CR15   0  -0.428  -2.5678  -1.0215   0.0253
 01I  CAO  C  CR5    0   0.190  -3.8588  -0.6036   0.0233
 01I  OAP  O  O      0  -0.445  -3.9183   0.7568   0.0117
 01I  CAQ  C  C      0   0.348  -5.1483  -1.3753   0.0341
 01I  CAR  C  C      0   0.350   5.4365  -0.9895   0.0490
 01I  OAS  O  O      0  -0.584   6.4125  -0.2193   0.0499
 01I  OAT  O  OC    -1  -0.592  -6.1962  -0.7090   0.0450
 01I  OAU  O  O      0  -0.588  -5.0141  -2.6122   0.0318
 01I  OAV  O  OC    -1  -0.587   5.4230  -2.2304   0.0629
 01I  HAA  H  HCR6   0   0.256   1.7266   3.1450  -0.0169
 01I  HAD  H  HCR6   0   0.259   0.2919  -1.6601   0.0355
 01I  HAI  H  H      0   0.269  -3.0081   3.3573  -0.0158
 01I  HAJ  H  H      0   0.257  -0.5909   3.8506  -0.0242
 01I  HAK  H  HCR5   0   0.262   4.4842   1.8289   0.0054
 01I  HAN  H  HCR5   0   0.255  -2.2420  -2.0490   0.0331

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  1.378  0.020  1.378
 01I  CAA  CAF  aromatic  1.406  0.020  1.406
 01I  CAA  HAA  single    0.930  0.020  1.080
 01I  CAK  CAB  aromatic  1.436  0.020  1.436
 01I  CAC  CAB  aromatic  1.412  0.020  1.412
 01I  OAM  CAC  aromatic  1.348  0.020  1.348
 01I  CAC  CAD  aromatic  1.369  0.020  1.369
 01I  CAD  CAE  aromatic  1.405  0.020  1.405
 01I  CAD  HAD  single    0.930  0.020  1.080
 01I  CAE  CAG  aromatic  1.424  0.020  1.424
 01I  CAE  CAF  aromatic  1.432  0.020  1.432
 01I  CAF  CAJ  aromatic  1.431  0.020  1.431
 01I  CAN  CAG  aromatic  1.428  0.020  1.428
 01I  CAG  CAH  aromatic  1.381  0.020  1.381
 01I  CAH  OAP  aromatic  1.343  0.020  1.343
 01I  CAH  CAI  aromatic  1.405  0.020  1.405
 01I  CAJ  CAI  aromatic  1.364  0.020  1.364
 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    1.506  0.020  1.506
 01I  CAL  OAM  aromatic  1.369  0.020  1.369
 01I  CAN  CAO  aromatic  1.357  0.020  1.357
 01I  CAN  HAN  single    0.930  0.020  1.080
 01I  CAO  CAQ  single    1.503  0.020  1.503
 01I  CAO  OAP  aromatic  1.362  0.020  1.362
 01I  OAU  CAQ  deloc     1.244  0.020  1.244
 01I  CAQ  OAT  deloc     1.242  0.020  1.242
 01I  OAS  CAR  deloc     1.243  0.020  1.243
 01I  OAV  CAR  deloc     1.241  0.020  1.241

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  119.80  3.000
 01I  HAA  CAA  CAB  120.92  3.000
 01I  CAF  CAA  CAB  119.28  3.000
 01I  CAK  CAB  CAC  104.91  3.000
 01I  CAC  CAB  CAA  119.40  3.000
 01I  CAK  CAB  CAA  135.69  3.000
 01I  OAM  CAC  CAD  126.34  3.000
 01I  CAD  CAC  CAB  123.68  3.000
 01I  OAM  CAC  CAB  109.98  3.000
 01I  HAD  CAD  CAE  121.17  3.000
 01I  HAD  CAD  CAC  121.71  3.000
 01I  CAE  CAD  CAC  117.12  3.000
 01I  CAG  CAE  CAF  116.92  3.000
 01I  CAF  CAE  CAD  120.68  3.000
 01I  CAG  CAE  CAD  122.40  3.000
 01I  CAJ  CAF  CAE  119.99  3.000
 01I  CAJ  CAF  CAA  120.18  3.000
 01I  CAE  CAF  CAA  119.83  3.000
 01I  CAN  CAG  CAH  105.34  3.000
 01I  CAH  CAG  CAE  119.95  3.000
 01I  CAN  CAG  CAE  134.71  3.000
 01I  OAP  CAH  CAI  125.45  3.000
 01I  CAI  CAH  CAG  124.02  3.000
 01I  OAP  CAH  CAG  110.52  3.000
 01I  HAI  CAI  CAJ  121.76  3.000
 01I  HAI  CAI  CAH  121.53  3.000
 01I  CAJ  CAI  CAH  116.71  3.000
 01I  HAJ  CAJ  CAI  119.52  3.000
 01I  HAJ  CAJ  CAF  118.07  3.000
 01I  CAI  CAJ  CAF  122.41  3.000
 01I  HAK  CAK  CAL  125.93  3.000
 01I  HAK  CAK  CAB  127.46  3.000
 01I  CAL  CAK  CAB  106.61  3.000
 01I  CAR  CAL  OAM  118.04  3.000
 01I  OAM  CAL  CAK  111.35  3.000
 01I  CAR  CAL  CAK  130.61  3.000
 01I  CAL  OAM  CAC  107.15  3.000
 01I  HAN  CAN  CAO  125.54  3.000
 01I  HAN  CAN  CAG  128.01  3.000
 01I  CAO  CAN  CAG  106.45  3.000
 01I  CAQ  CAO  OAP  118.39  3.000
 01I  OAP  CAO  CAN  110.44  3.000
 01I  CAQ  CAO  CAN  131.16  3.000
 01I  CAO  OAP  CAH  107.25  3.000
 01I  OAU  CAQ  OAT  128.64  3.000
 01I  OAT  CAQ  CAO  116.66  3.000
 01I  OAU  CAQ  CAO  114.70  3.000
 01I  OAV  CAR  OAS  128.90  3.000
 01I  OAV  CAR  CAL  116.55  3.000
 01I  OAS  CAR  CAL  114.56  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  Var_01    OAS  CAR  CAL  CAK    0.11  30.0  2
 01I  Var_02    OAU  CAQ  CAO  CAN   -0.78  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-3  CAL  0.020
 01I  plan-3  CAR  0.020
 01I  plan-3  OAS  0.020
 01I  plan-3  OAV  0.020

