# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 19:49:07 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: 2-{[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino}ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)c2oc3ncnc(NCCO)c3c2c4ccc(OC)cc4
#
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
 PFP  PFP  2-{[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino}ethanol  ligand  50  29  .  2022-07-22  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_PFP
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
 PFP  CAB   C  CH3   0  -0.437   5.6461  -0.6933  -1.1939
 PFP  OAS   O  O2    0  -0.468   4.8783   0.3017  -0.5459
 PFP  CAV   C  CR6   0   0.376   3.5427   0.1538  -0.5005
 PFP  CAG   C  CR16  0  -0.327   2.8279   1.1750   0.1324
 PFP  CAK   C  CR16  0  -0.268   1.4515   1.1165   0.2132
 PFP  CAF   C  CR16  0  -0.359   2.8515  -0.9287  -1.0376
 PFP  CAJ   C  CR16  0  -0.316   1.4666  -0.9791  -0.9368
 PFP  CAX   C  CR6   0  -0.083   0.7439   0.0374  -0.3215
 PFP  CBA   C  CR5   0  -0.000  -0.7236  -0.0065  -0.2643
 PFP  CBC   C  CR56  0  -0.101  -1.6269  -0.0074  -1.3820
 PFP  CAY   C  CR6   0   0.464  -1.5640   0.0332  -2.7942
 PFP  NAQ   N  NH1   0  -0.668  -0.4081   0.0839  -3.4619
 PFP  CAN   C  CH2   0  -0.289  -0.2948   0.0650  -4.9029
 PFP  CAM   C  CH2   0  -0.191   1.0831   0.5391  -5.3103
 PFP  OAC   O  OH1   0  -0.669   2.0442  -0.3100  -4.7195
 PFP  NAO   N  N     0  -0.479  -2.7124   0.0409  -3.4811
 PFP  CAL   C  CR16  0   0.041  -3.8622   0.0377  -2.8190
 PFP  NAP   N  N     0  -0.450  -4.0471   0.0285  -1.5077
 PFP  CBB   C  CR56  0   0.479  -2.9014   0.0088  -0.8515
 PFP  OAT   O  O     0  -0.453  -2.8434   0.0137   0.4848
 PFP  CAZ   C  CR5   0   0.377  -1.5204   0.0004   0.8409
 PFP  CAW   C  CR6   0  -0.035  -1.2456  -0.0102   2.2681
 PFP  CAH   C  CR16  0  -0.276  -2.1549   0.5418   3.1792
 PFP  CAD   C  CR16  0  -0.331  -1.8987   0.5321   4.5346
 PFP  CAU   C  CR6   0   0.381  -0.7199  -0.0320   5.0288
 PFP  OAR   O  O2    0  -0.466  -0.5534   0.0032   6.3604
 PFP  CAA   C  CH3   0  -0.438   0.6133  -0.5736   6.9152
 PFP  CAE   C  CR16  0  -0.368   0.1910  -0.5911   4.1339
 PFP  CAI   C  CR16  0  -0.292  -0.0783  -0.5793   2.7741
 PFP  HAB1  H  HCH3  0   0.261   6.6832  -0.3735  -1.1311
 PFP  HAB2  H  HCH3  0   0.230   5.5487  -1.6671  -0.7070
 PFP  HAB3  H  HCH3  0   0.227   5.3729  -0.7964  -2.2474
 PFP  HAG   H  HCR6  0   0.266   3.3618   2.0195   0.5499
 PFP  HAK   H  HCR6  0   0.254   0.9142   1.9248   0.6927
 PFP  HAF   H  HCR6  0   0.282   3.3641  -1.7421  -1.5319
 PFP  HAJ   H  HCR6  0   0.273   0.9480  -1.8406  -1.3410
 PFP  HAQ   H  HNH1  0   0.412   0.4472  -0.0383  -2.9415
 PFP  HAN1  H  HCH2  0   0.239  -0.4870  -0.9380  -5.2994
 PFP  HAN2  H  HCH2  0   0.251  -1.0382   0.7298  -5.3419
 PFP  HAM1  H  HCH2  0   0.217   1.1436   0.5255  -6.4050
 PFP  HAM2  H  HCH2  0   0.216   1.2153   1.5782  -4.9891
 PFP  HAC   H  HOH1  0   0.459   2.8857   0.1525  -4.6897
 PFP  HAL   H  HCR6  0   0.256  -4.7584   0.0448  -3.4300
 PFP  HAH   H  HCR6  0   0.260  -3.0739   0.9950   2.8317
 PFP  HAD   H  HCR6  0   0.267  -2.6123   0.9665   5.2235
 PFP  HAA1  H  HCH3  0   0.262   0.5398  -0.4422   7.9916
 PFP  HAA2  H  HCH3  0   0.231   0.6841  -1.6417   6.6950
 PFP  HAA3  H  HCH3  0   0.231   1.5213  -0.0781   6.5624
 PFP  HAE   H  HCR6  0   0.284   1.1097  -1.0485   4.4737
 PFP  HAI   H  HCR6  0   0.266   0.6360  -1.0419   2.1065

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
 PFP  CAB  OAS   single    1.414  0.020  1.414
 PFP  CAB  HAB1  single    0.970  0.020  1.090
 PFP  CAB  HAB2  single    0.970  0.020  1.090
 PFP  CAB  HAB3  single    0.970  0.020  1.090
 PFP  OAS  CAV   single    1.345  0.020  1.345
 PFP  CAV  CAG   aromatic  1.398  0.020  1.398
 PFP  CAV  CAF   aromatic  1.392  0.020  1.392
 PFP  CAG  CAK   aromatic  1.380  0.020  1.380
 PFP  CAG  HAG   single    0.930  0.020  1.080
 PFP  CAK  CAX   aromatic  1.397  0.020  1.397
 PFP  CAK  HAK   single    0.930  0.020  1.080
 PFP  CAF  CAJ   aromatic  1.389  0.020  1.389
 PFP  CAF  HAF   single    0.930  0.020  1.080
 PFP  CAJ  CAX   aromatic  1.391  0.020  1.391
 PFP  CAJ  HAJ   single    0.930  0.020  1.080
 PFP  CAX  CBA   single    1.469  0.020  1.469
 PFP  CBA  CBC   aromatic  1.437  0.020  1.437
 PFP  CBA  CAZ   aromatic  1.362  0.020  1.362
 PFP  CBC  CAY   aromatic  1.414  0.020  1.414
 PFP  CBC  CBB   aromatic  1.381  0.020  1.381
 PFP  CAY  NAQ   single    1.336  0.020  1.336
 PFP  CAY  NAO   aromatic  1.338  0.020  1.338
 PFP  NAQ  CAN   single    1.446  0.020  1.446
 PFP  NAQ  HAQ   single    0.860  0.020  1.020
 PFP  CAN  CAM   single    1.513  0.020  1.513
 PFP  CAN  HAN1  single    0.970  0.020  1.090
 PFP  CAN  HAN2  single    0.970  0.020  1.090
 PFP  CAM  OAC   single    1.412  0.020  1.412
 PFP  CAM  HAM1  single    0.970  0.020  1.090
 PFP  CAM  HAM2  single    0.970  0.020  1.090
 PFP  OAC  HAC   single    0.850  0.020  0.980
 PFP  NAO  CAL   aromatic  1.327  0.020  1.327
 PFP  CAL  NAP   aromatic  1.324  0.020  1.324
 PFP  CAL  HAL   single    0.930  0.020  1.080
 PFP  NAP  CBB   aromatic  1.320  0.020  1.320
 PFP  CBB  OAT   aromatic  1.338  0.020  1.338
 PFP  OAT  CAZ   aromatic  1.370  0.020  1.370
 PFP  CAZ  CAW   single    1.453  0.020  1.453
 PFP  CAW  CAH   aromatic  1.401  0.020  1.401
 PFP  CAW  CAI   aromatic  1.394  0.020  1.394
 PFP  CAH  CAD   aromatic  1.379  0.020  1.379
 PFP  CAH  HAH   single    0.930  0.020  1.080
 PFP  CAD  CAU   aromatic  1.397  0.020  1.397
 PFP  CAD  HAD   single    0.930  0.020  1.080
 PFP  CAU  OAR   single    1.342  0.020  1.342
 PFP  CAU  CAE   aromatic  1.394  0.020  1.394
 PFP  OAR  CAA   single    1.415  0.020  1.415
 PFP  CAA  HAA1  single    0.970  0.020  1.090
 PFP  CAA  HAA2  single    0.970  0.020  1.090
 PFP  CAA  HAA3  single    0.970  0.020  1.090
 PFP  CAE  CAI   aromatic  1.386  0.020  1.386
 PFP  CAE  HAE   single    0.930  0.020  1.080
 PFP  CAI  HAI   single    0.930  0.020  1.080

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
 PFP  HAB3  CAB  HAB2  108.84  3.000
 PFP  HAB3  CAB  HAB1  108.78  3.000
 PFP  HAB2  CAB  HAB1  108.74  3.000
 PFP  HAB3  CAB  OAS   111.86  3.000
 PFP  HAB2  CAB  OAS   111.98  3.000
 PFP  HAB1  CAB  OAS   106.54  3.000
 PFP  CAV   OAS  CAB   118.52  3.000
 PFP  CAF   CAV  CAG   119.26  3.000
 PFP  CAF   CAV  OAS   124.45  3.000
 PFP  CAG   CAV  OAS   116.28  3.000
 PFP  HAG   CAG  CAK   120.14  3.000
 PFP  HAG   CAG  CAV   119.49  3.000
 PFP  CAK   CAG  CAV   120.37  3.000
 PFP  HAK   CAK  CAX   119.66  3.000
 PFP  HAK   CAK  CAG   119.30  3.000
 PFP  CAX   CAK  CAG   121.04  3.000
 PFP  HAF   CAF  CAJ   118.59  3.000
 PFP  HAF   CAF  CAV   121.74  3.000
 PFP  CAJ   CAF  CAV   119.67  3.000
 PFP  HAJ   CAJ  CAX   119.83  3.000
 PFP  HAJ   CAJ  CAF   118.60  3.000
 PFP  CAX   CAJ  CAF   121.57  3.000
 PFP  CBA   CAX  CAJ   120.96  3.000
 PFP  CBA   CAX  CAK   120.94  3.000
 PFP  CAJ   CAX  CAK   118.08  3.000
 PFP  CAZ   CBA  CBC   105.27  3.000
 PFP  CAZ   CBA  CAX   127.99  3.000
 PFP  CBC   CBA  CAX   126.70  3.000
 PFP  CBB   CBC  CAY   115.12  3.000
 PFP  CBB   CBC  CBA   106.34  3.000
 PFP  CAY   CBC  CBA   138.48  3.000
 PFP  NAO   CAY  NAQ   119.06  3.000
 PFP  NAO   CAY  CBC   118.33  3.000
 PFP  NAQ   CAY  CBC   122.60  3.000
 PFP  HAQ   NAQ  CAN   116.50  3.000
 PFP  HAQ   NAQ  CAY   118.12  3.000
 PFP  CAN   NAQ  CAY   124.44  3.000
 PFP  HAN2  CAN  HAN1  107.04  3.000
 PFP  HAN2  CAN  CAM   108.76  3.000
 PFP  HAN1  CAN  CAM   110.44  3.000
 PFP  HAN2  CAN  NAQ   109.88  3.000
 PFP  HAN1  CAN  NAQ   111.04  3.000
 PFP  CAM   CAN  NAQ   109.61  3.000
 PFP  HAM2  CAM  HAM1  107.33  3.000
 PFP  HAM2  CAM  OAC   111.44  3.000
 PFP  HAM1  CAM  OAC   111.88  3.000
 PFP  HAM2  CAM  CAN   109.15  3.000
 PFP  HAM1  CAM  CAN   108.37  3.000
 PFP  OAC   CAM  CAN   108.59  3.000
 PFP  HAC   OAC  CAM   108.64  3.000
 PFP  CAL   NAO  CAY   119.18  3.000
 PFP  HAL   CAL  NAP   116.26  3.000
 PFP  HAL   CAL  NAO   115.78  3.000
 PFP  NAP   CAL  NAO   127.96  3.000
 PFP  CBB   NAP  CAL   111.78  3.000
 PFP  OAT   CBB  NAP   122.28  3.000
 PFP  OAT   CBB  CBC   110.11  3.000
 PFP  NAP   CBB  CBC   127.60  3.000
 PFP  CAZ   OAT  CBB   107.55  3.000
 PFP  CAW   CAZ  OAT   115.96  3.000
 PFP  CAW   CAZ  CBA   133.31  3.000
 PFP  OAT   CAZ  CBA   110.73  3.000
 PFP  CAI   CAW  CAH   117.93  3.000
 PFP  CAI   CAW  CAZ   121.18  3.000
 PFP  CAH   CAW  CAZ   120.88  3.000
 PFP  HAH   CAH  CAD   118.44  3.000
 PFP  HAH   CAH  CAW   120.50  3.000
 PFP  CAD   CAH  CAW   121.06  3.000
 PFP  HAD   CAD  CAU   119.54  3.000
 PFP  HAD   CAD  CAH   119.99  3.000
 PFP  CAU   CAD  CAH   120.47  3.000
 PFP  CAE   CAU  OAR   124.50  3.000
 PFP  CAE   CAU  CAD   119.09  3.000
 PFP  OAR   CAU  CAD   116.41  3.000
 PFP  CAA   OAR  CAU   118.72  3.000
 PFP  HAA3  CAA  HAA2  108.92  3.000
 PFP  HAA3  CAA  HAA1  108.73  3.000
 PFP  HAA2  CAA  HAA1  108.79  3.000
 PFP  HAA3  CAA  OAR   111.94  3.000
 PFP  HAA2  CAA  OAR   111.89  3.000
 PFP  HAA1  CAA  OAR   106.45  3.000
 PFP  HAE   CAE  CAI   118.49  3.000
 PFP  HAE   CAE  CAU   121.55  3.000
 PFP  CAI   CAE  CAU   119.96  3.000
 PFP  HAI   CAI  CAE   118.26  3.000
 PFP  HAI   CAI  CAW   120.24  3.000
 PFP  CAE   CAI  CAW   121.49  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
 PFP  CONST_01  CAX   CAK  CAG  CAV     0.00   0.0  0
 PFP  CONST_02  CAX   CAJ  CAF  CAV     0.00   0.0  0
 PFP  CONST_03  CAJ   CAF  CAV  CAG     0.00   0.0  0
 PFP  CONST_04  CAJ   CAX  CAK  CAG     0.00   0.0  0
 PFP  CONST_05  CBA   CAX  CAK  CAG   180.00   0.0  0
 PFP  CONST_06  CAF   CAV  CAG  CAK     0.00   0.0  0
 PFP  CONST_07  CAF   CAJ  CAX  CAK     0.00   0.0  0
 PFP  CONST_10  CBA   CAX  CAJ  CAF   180.00   0.0  0
 PFP  CONST_13  CAY   CBC  CBA  CAX     0.00   0.0  0
 PFP  CONST_14  CBB   CBC  CBA  CAX   180.00   0.0  0
 PFP  CONST_15  OAT   CAZ  CBA  CAX   180.00   0.0  0
 PFP  CONST_16  CAW   CAZ  CBA  CAX     0.00   0.0  0
 PFP  CONST_17  NAO   CAY  CBC  CBA   180.00   0.0  0
 PFP  CONST_18  NAP   CBB  CBC  CBA   180.00   0.0  0
 PFP  CONST_19  OAT   CBB  CBC  CBA     0.00   0.0  0
 PFP  CONST_20  CBB   OAT  CAZ  CBA     0.00   0.0  0
 PFP  CONST_23  OAT   CAZ  CBA  CBC     0.00   0.0  0
 PFP  CONST_24  CAW   CAZ  CBA  CBC   180.00   0.0  0
 PFP  CONST_25  CAL   NAO  CAY  CBC     0.00   0.0  0
 PFP  CONST_26  CAL   NAP  CBB  CBC     0.00   0.0  0
 PFP  CONST_27  CAZ   OAT  CBB  CBC     0.00   0.0  0
 PFP  CONST_28  CAZ   CBA  CBC  CAY   180.00   0.0  0
 PFP  CONST_29  NAP   CBB  CBC  CAY     0.00   0.0  0
 PFP  CONST_30  OAT   CBB  CBC  CAY   180.00   0.0  0
 PFP  CONST_31  NAP   CAL  NAO  CAY     0.00   0.0  0
 PFP  CONST_32  CBB   CBC  CAY  NAO     0.00   0.0  0
 PFP  CONST_33  CBB   NAP  CAL  NAO     0.00   0.0  0
 PFP  CONST_34  OAT   CBB  NAP  CAL   180.00   0.0  0
 PFP  CONST_35  CAZ   OAT  CBB  NAP   180.00   0.0  0
 PFP  CONST_36  CAZ   CBA  CBC  CBB     0.00   0.0  0
 PFP  CONST_37  CAW   CAZ  OAT  CBB   180.00   0.0  0
 PFP  CONST_40  CAD   CAH  CAW  CAZ   180.00   0.0  0
 PFP  CONST_41  CAE   CAI  CAW  CAZ   180.00   0.0  0
 PFP  CONST_42  CAU   CAD  CAH  CAW     0.00   0.0  0
 PFP  CONST_43  CAU   CAE  CAI  CAW     0.00   0.0  0
 PFP  CONST_44  CAE   CAI  CAW  CAH     0.00   0.0  0
 PFP  CONST_45  CAE   CAU  CAD  CAH     0.00   0.0  0
 PFP  CONST_46  CAI   CAW  CAH  CAD     0.00   0.0  0
 PFP  CONST_47  CAI   CAE  CAU  CAD     0.00   0.0  0
 PFP  CONST_48  CAK   CAG  CAV  OAS   180.00   0.0  0
 PFP  CONST_49  CAJ   CAF  CAV  OAS   180.00   0.0  0
 PFP  CONST_50  NAQ   CAY  CBC  CBA     0.00   0.0  0
 PFP  CONST_51  CBB   CBC  CAY  NAQ   180.00   0.0  0
 PFP  CONST_52  CAL   NAO  CAY  NAQ   180.00   0.0  0
 PFP  CONST_53  OAR   CAU  CAD  CAH   180.00   0.0  0
 PFP  CONST_54  CAI   CAE  CAU  OAR   180.00   0.0  0
 PFP  CONST_55  HAK   CAK  CAG  CAV   180.00   0.0  0
 PFP  CONST_56  HAJ   CAJ  CAF  CAV   180.00   0.0  0
 PFP  CONST_57  HAF   CAF  CAV  CAG   180.00   0.0  0
 PFP  CONST_58  HAG   CAG  CAV  CAF   180.00   0.0  0
 PFP  CONST_59  HAL   CAL  NAO  CAY   180.00   0.0  0
 PFP  CONST_60  HAH   CAH  CAW  CAZ     0.00   0.0  0
 PFP  CONST_61  HAI   CAI  CAW  CAZ     0.00   0.0  0
 PFP  CONST_62  HAD   CAD  CAH  CAW   180.00   0.0  0
 PFP  CONST_63  HAE   CAE  CAI  CAW   180.00   0.0  0
 PFP  CONST_64  CAN   NAQ  CAY  CBC   180.00   0.0  0
 PFP  CONST_65  NAO   CAY  NAQ  CAN     0.00   0.0  0
 PFP  CONST_66  HAQ   NAQ  CAY  CBC     0.00   0.0  0
 PFP  Var_01    CAG   CAV  OAS  CAB  -179.01  30.0  2
 PFP  Var_02    CAE   CAU  OAR  CAA    -0.70  30.0  2
 PFP  Var_03    CAM   CAN  NAQ  CAY   163.44  30.0  3
 PFP  Var_04    HAB1  CAB  OAS  CAV   179.05  30.0  3
 PFP  Var_05    HAA1  CAA  OAR  CAU  -179.55  30.0  3
 PFP  Var_06    OAC   CAM  CAN  NAQ    58.77  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
 PFP  plan-1  OAS  0.020
 PFP  plan-1  CAV  0.020
 PFP  plan-1  CAG  0.020
 PFP  plan-1  CAK  0.020
 PFP  plan-1  CAF  0.020
 PFP  plan-1  CAJ  0.020
 PFP  plan-1  CAX  0.020
 PFP  plan-1  CBA  0.020
 PFP  plan-1  HAG  0.020
 PFP  plan-1  HAK  0.020
 PFP  plan-1  HAF  0.020
 PFP  plan-1  HAJ  0.020
 PFP  plan-2  CAZ  0.020
 PFP  plan-2  CAW  0.020
 PFP  plan-2  CAH  0.020
 PFP  plan-2  CAD  0.020
 PFP  plan-2  CAU  0.020
 PFP  plan-2  OAR  0.020
 PFP  plan-2  CAE  0.020
 PFP  plan-2  CAI  0.020
 PFP  plan-2  HAH  0.020
 PFP  plan-2  HAD  0.020
 PFP  plan-2  HAE  0.020
 PFP  plan-2  HAI  0.020
 PFP  plan-3  CAX  0.020
 PFP  plan-3  CBA  0.020
 PFP  plan-3  CBC  0.020
 PFP  plan-3  CAY  0.020
 PFP  plan-3  NAQ  0.020
 PFP  plan-3  NAO  0.020
 PFP  plan-3  CAL  0.020
 PFP  plan-3  NAP  0.020
 PFP  plan-3  CBB  0.020
 PFP  plan-3  OAT  0.020
 PFP  plan-3  CAZ  0.020
 PFP  plan-3  CAW  0.020
 PFP  plan-3  HAL  0.020
 PFP  plan-4  CAY  0.020
 PFP  plan-4  NAQ  0.020
 PFP  plan-4  CAN  0.020
 PFP  plan-4  HAQ  0.020

