# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 21:45:53 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 5-(2-methoxyphenyl)furan-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1c2oc(cc2)C(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
 B21  B21  '5-(2-methoxyphenyl)furan-2-carboxylic acid'  ligand  26  16  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_B21
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
 B21  CAL   C  CH3   0  -0.440  -1.7237   2.9343   0.4971
 B21  OAP   O  O2    0  -0.455  -1.1549   1.6428   0.3947
 B21  CAH   C  CR6   0   0.378  -1.9442   0.6081   0.0755
 B21  CAK   C  CR16  0  -0.385  -3.3121   0.7237  -0.1625
 B21  CAI   C  CR16  0  -0.240  -4.0708  -0.4012  -0.4551
 B21  CAJ   C  CR16  0  -0.269  -3.4829  -1.6552  -0.5150
 B21  CAG   C  CR16  0  -0.289  -2.1214  -1.7712  -0.2877
 B21  CAF   C  CR6   0  -0.121  -1.3334  -0.6590   0.0061
 B21  CAB   C  CR5   0   0.403   0.0851  -0.8680   0.2644
 B21  OAM   O  O     0  -0.409   0.9785   0.0494  -0.1353
 B21  CAD   C  CR15  0  -0.362   0.7351  -1.9231   0.8459
 B21  CAC   C  CR15  0  -0.290   2.1139  -1.6213   0.7912
 B21  CAA   C  CR5   0   0.220   2.2084  -0.4061   0.1846
 B21  CAE   C  C     0   0.449   3.3836   0.3938  -0.1264
 B21  OAO   O  O     0  -0.443   4.5062   0.0279   0.1341
 B21  OAN   O  OH1   0  -0.594   3.0868   1.5433  -0.7145
 B21  HAL1  H  HCH3  0   0.232  -2.1689   3.2599  -0.4459
 B21  HAL2  H  HCH3  0   0.232  -2.4813   2.9855   1.2830
 B21  HAL3  H  HCH3  0   0.262  -0.9085   3.6066   0.7515
 B21  HAK   H  HCR6  0   0.285  -3.8018   1.6864  -0.1158
 B21  HAI   H  HCR6  0   0.266  -5.1317  -0.2865  -0.6349
 B21  HAJ   H  HCR6  0   0.259  -4.0718  -2.5319  -0.7464
 B21  HAG   H  HCR6  0   0.262  -1.6498  -2.7437  -0.3538
 B21  HAD   H  HCR5  0   0.276   0.2764  -2.7984   1.2752
 B21  HAC   H  HCR5  0   0.281   2.9312  -2.2206   1.1581
 B21  HOAN  H  HOH1  0   0.491   3.9003   2.0369  -0.8970

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
 B21  CAL  OAP   single    1.415  0.020  1.415
 B21  CAL  HAL1  single    0.970  0.020  1.090
 B21  CAL  HAL2  single    0.970  0.020  1.090
 B21  CAL  HAL3  single    0.970  0.020  1.090
 B21  OAP  CAH   single    1.340  0.020  1.340
 B21  CAH  CAF   aromatic  1.408  0.020  1.408
 B21  CAH  CAK   aromatic  1.393  0.020  1.393
 B21  CAK  CAI   aromatic  1.388  0.020  1.388
 B21  CAK  HAK   single    0.930  0.020  1.080
 B21  CAI  CAJ   aromatic  1.386  0.020  1.386
 B21  CAI  HAI   single    0.930  0.020  1.080
 B21  CAJ  CAG   aromatic  1.385  0.020  1.385
 B21  CAJ  HAJ   single    0.930  0.020  1.080
 B21  CAG  CAF   aromatic  1.394  0.020  1.394
 B21  CAG  HAG   single    0.930  0.020  1.080
 B21  CAF  CAB   single    1.457  0.020  1.457
 B21  CAB  OAM   aromatic  1.341  0.020  1.341
 B21  CAB  CAD   aromatic  1.369  0.020  1.369
 B21  OAM  CAA   aromatic  1.350  0.020  1.350
 B21  CAD  CAC   aromatic  1.412  0.020  1.412
 B21  CAD  HAD   single    0.930  0.020  1.080
 B21  CAC  CAA   aromatic  1.362  0.020  1.362
 B21  CAC  HAC   single    0.930  0.020  1.080
 B21  CAA  CAE   single    1.455  0.020  1.455
 B21  CAE  OAO   double    1.209  0.020  1.209
 B21  CAE  OAN   single    1.325  0.020  1.325
 B21  OAN  HOAN  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
 B21  HAL3  CAL  HAL2  108.83  3.000
 B21  HAL3  CAL  HAL1  108.87  3.000
 B21  HAL2  CAL  HAL1  108.92  3.000
 B21  HAL3  CAL  OAP   106.26  3.000
 B21  HAL2  CAL  OAP   111.93  3.000
 B21  HAL1  CAL  OAP   111.93  3.000
 B21  CAH   OAP  CAL   119.03  3.000
 B21  CAF   CAH  CAK   119.47  3.000
 B21  CAK   CAH  OAP   123.71  3.000
 B21  CAF   CAH  OAP   116.81  3.000
 B21  HAK   CAK  CAI   118.89  3.000
 B21  HAK   CAK  CAH   120.75  3.000
 B21  CAI   CAK  CAH   120.36  3.000
 B21  HAI   CAI  CAJ   120.30  3.000
 B21  HAI   CAI  CAK   119.01  3.000
 B21  CAJ   CAI  CAK   120.69  3.000
 B21  HAJ   CAJ  CAG   120.17  3.000
 B21  HAJ   CAJ  CAI   120.78  3.000
 B21  CAG   CAJ  CAI   119.05  3.000
 B21  HAG   CAG  CAF   118.89  3.000
 B21  HAG   CAG  CAJ   119.56  3.000
 B21  CAF   CAG  CAJ   121.55  3.000
 B21  CAB   CAF  CAG   118.24  3.000
 B21  CAB   CAF  CAH   122.86  3.000
 B21  CAG   CAF  CAH   118.88  3.000
 B21  CAD   CAB  OAM   109.72  3.000
 B21  CAD   CAB  CAF   130.41  3.000
 B21  OAM   CAB  CAF   119.83  3.000
 B21  CAA   OAM  CAB   107.79  3.000
 B21  HAD   CAD  CAC   127.20  3.000
 B21  HAD   CAD  CAB   126.39  3.000
 B21  CAC   CAD  CAB   106.41  3.000
 B21  HAC   CAC  CAA   126.53  3.000
 B21  HAC   CAC  CAD   127.46  3.000
 B21  CAA   CAC  CAD   106.01  3.000
 B21  CAE   CAA  CAC   129.94  3.000
 B21  CAE   CAA  OAM   119.98  3.000
 B21  CAC   CAA  OAM   110.08  3.000
 B21  OAN   CAE  OAO   124.48  3.000
 B21  OAN   CAE  CAA   113.01  3.000
 B21  OAO   CAE  CAA   122.50  3.000
 B21  HOAN  OAN  CAE   109.73  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
 B21  CONST_01  CAJ   CAG  CAF  CAH     0.00   0.0  0
 B21  CONST_04  CAJ   CAI  CAK  CAH     0.00   0.0  0
 B21  CONST_05  CAG   CAF  CAH  CAK     0.00   0.0  0
 B21  CONST_06  CAB   CAF  CAH  CAK   180.00   0.0  0
 B21  CONST_07  CAG   CAJ  CAI  CAK     0.00   0.0  0
 B21  CONST_08  CAF   CAH  CAK  CAI     0.00   0.0  0
 B21  CONST_09  CAF   CAG  CAJ  CAI     0.00   0.0  0
 B21  CONST_10  CAB   CAF  CAG  CAJ   180.00   0.0  0
 B21  CONST_13  CAA   OAM  CAB  CAF   180.00   0.0  0
 B21  CONST_14  CAC   CAD  CAB  CAF   180.00   0.0  0
 B21  CONST_15  CAC   CAA  OAM  CAB     0.00   0.0  0
 B21  CONST_16  CAA   CAC  CAD  CAB     0.00   0.0  0
 B21  CONST_17  CAC   CAD  CAB  OAM     0.00   0.0  0
 B21  CONST_18  CAD   CAC  CAA  OAM     0.00   0.0  0
 B21  CONST_19  CAA   OAM  CAB  CAD     0.00   0.0  0
 B21  CONST_20  CAG   CAF  CAH  OAP   180.00   0.0  0
 B21  CONST_21  CAB   CAF  CAH  OAP     0.00   0.0  0
 B21  CONST_22  CAI   CAK  CAH  OAP   180.00   0.0  0
 B21  CONST_23  CAE   CAA  OAM  CAB   180.00   0.0  0
 B21  CONST_24  CAE   CAA  CAC  CAD   180.00   0.0  0
 B21  CONST_25  HAG   CAG  CAF  CAH   180.00   0.0  0
 B21  CONST_26  HAI   CAI  CAK  CAH   180.00   0.0  0
 B21  CONST_27  HAJ   CAJ  CAI  CAK   180.00   0.0  0
 B21  CONST_28  HAK   CAK  CAI  CAJ   180.00   0.0  0
 B21  CONST_29  HAD   CAD  CAB  CAF     0.00   0.0  0
 B21  CONST_30  HAC   CAC  CAD  CAB   180.00   0.0  0
 B21  CONST_31  HOAN  OAN  CAE  CAA   180.00   0.0  0
 B21  Var_01    CAF   CAH  OAP  CAL  -179.07  30.0  2
 B21  Var_02    OAO   CAE  CAA  OAM  -179.67  30.0  2
 B21  Var_03    HAL1  CAL  OAP  CAH   -60.71  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
 B21  plan-1  CAF   0.020
 B21  plan-1  CAB   0.020
 B21  plan-1  OAM   0.020
 B21  plan-1  CAD   0.020
 B21  plan-1  CAC   0.020
 B21  plan-1  CAA   0.020
 B21  plan-1  CAE   0.020
 B21  plan-1  HAD   0.020
 B21  plan-1  HAC   0.020
 B21  plan-2  OAP   0.020
 B21  plan-2  CAH   0.020
 B21  plan-2  CAK   0.020
 B21  plan-2  CAI   0.020
 B21  plan-2  CAJ   0.020
 B21  plan-2  CAG   0.020
 B21  plan-2  CAF   0.020
 B21  plan-2  CAB   0.020
 B21  plan-2  HAK   0.020
 B21  plan-2  HAI   0.020
 B21  plan-2  HAJ   0.020
 B21  plan-2  HAG   0.020
 B21  plan-3  CAA   0.020
 B21  plan-3  CAE   0.020
 B21  plan-3  OAO   0.020
 B21  plan-3  OAN   0.020
 B21  plan-3  HOAN  0.020

