# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 13:10:02 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: 1-[3-[3-[3,3-bis(fluoranyl)piperidin-1-yl]phenyl]-4-ethoxy-phenyl]ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccc(cc1c2cccc(c2)N3CCCC(F)(F)C3)C(C)=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
 E3B  E3B  1-[3-[3-[3,3-bis(fluoranyl)piperidin-1-yl]phenyl]-4-ethoxy-phenyl]ethanone  ligand  49  26  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_E3B
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
 E3B  CAA  C  CH3   0  -0.655  -3.2042   4.6507   0.7977
 E3B  CAB  C  CH3   0  -0.781  -5.1296  -3.7400   0.1991
 E3B  CAF  C  CR16  0  -0.210   0.6032   2.2715  -1.9137
 E3B  CAG  C  CR16  0  -0.284  -0.6623   1.8269  -1.5829
 E3B  CAH  C  CR16  0  -0.259  -4.5935  -0.8466   0.4310
 E3B  CAI  C  CR16  0  -0.342   1.7382   1.7093  -1.3411
 E3B  CAJ  C  CR16  0  -0.348  -4.3729   0.5145   0.5650
 E3B  CAK  C  CR16  0  -0.361   0.3326   0.1955  -0.1276
 E3B  CAL  C  CR16  0  -0.288  -2.3804  -1.1265  -0.4265
 E3B  CAM  C  CH2   0  -0.176  -3.8144   3.2709   0.8086
 E3B  CAN  C  CH2   0  -0.444   3.6913  -1.1816   2.0527
 E3B  CAO  C  CH2   0  -0.295   2.7363  -0.0903   1.6034
 E3B  CAP  C  CH2   0  -0.548   5.0938  -0.9287   1.5143
 E3B  CAQ  C  CH2   0  -0.408   4.0257   0.3524  -0.3868
 E3B  CAT  C  CR6   0  -0.051  -3.6062  -1.6904  -0.0639
 E3B  CAU  C  CR6   0   0.105  -0.8024   0.7762  -0.6740
 E3B  CAV  C  CR6   0   0.372   1.6194   0.6529  -0.4379
 E3B  CAW  C  CR6   0   0.363  -3.1450   1.0633   0.2022
 E3B  CAX  C  CR6   0  -0.056  -2.1281   0.2285  -0.3079
 E3B  CAZ  C  CT    0   0.752   5.0371  -0.6983   0.0303
 E3B  FAD  F  F     0  -0.366   4.7349  -1.8787  -0.6116
 E3B  FAE  F  F     0  -0.345   6.2657  -0.3364  -0.4469
 E3B  NAY  N  NT    0  -0.525   2.7270   0.0233   0.1470
 E3B  OAC  O  O     0  -0.347  -2.9190  -3.8560  -0.6578
 E3B  OAR  O  O2    0  -0.442  -2.8399   2.3563   0.3259
 E3B  H1   H  HCH3  0   0.234  -2.3304   4.7050   1.4459
 E3B  H2   H  HCH3  0   0.230  -2.9116   4.9479  -0.2086
 E3B  H3   H  HCH3  0   0.228  -3.9380   5.3688   1.1610
 E3B  H4   H  HCH3  0   0.248  -5.9537  -3.2937  -0.3594
 E3B  H5   H  HCH3  0   0.266  -5.1367  -4.8129   0.0254
 E3B  H6   H  HCH3  0   0.249  -5.3225  -3.5595   1.2579
 E3B  H7   H  HCR6  0   0.240   0.7175   3.0831  -2.6197
 E3B  H8   H  HCR6  0   0.227  -1.5304   2.2819  -2.0383
 E3B  H9   H  HCR6  0   0.243  -5.5591  -1.2315   0.7294
 E3B  H10  H  HCR6  0   0.251   2.7027   2.1210  -1.6034
 E3B  H11  H  HCR6  0   0.265  -5.1665   1.1282   0.9668
 E3B  H12  H  HCR6  0   0.245   0.2124  -0.6366   0.5547
 E3B  H13  H  HCR6  0   0.263  -1.6053  -1.7699  -0.8247
 E3B  H14  H  HCH2  0   0.215  -4.1195   2.9961   1.8234
 E3B  H15  H  HCH2  0   0.217  -4.7062   3.2424   0.1740
 E3B  H16  H  HCH2  0   0.255   3.7187  -1.2077   3.1416
 E3B  H17  H  HCH2  0   0.238   3.3212  -2.1531   1.7195
 E3B  H18  H  HCH2  0   0.257   1.7358  -0.3187   1.9612
 E3B  H19  H  HCH2  0   0.213   3.0231   0.8692   2.0621
 E3B  H20  H  HCH2  0   0.244   5.5101  -0.0321   1.9814
 E3B  H21  H  HCH2  0   0.272   5.7700  -1.7539   1.7455
 E3B  H22  H  HCH2  0   0.227   4.3941   1.3356  -0.0530
 E3B  H23  H  HCH2  0   0.262   3.9850   0.3804  -1.4775
 E3B  CAS  C  C     0   0.350  -3.8028  -3.1570  -0.2177

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
 E3B  CAA  CAM  single    1.509  0.020  1.509
 E3B  CAM  OAR  single    1.421  0.020  1.421
 E3B  CAJ  CAH  aromatic  1.385  0.020  1.385
 E3B  CAJ  CAW  aromatic  1.393  0.020  1.393
 E3B  CAH  CAT  aromatic  1.390  0.020  1.390
 E3B  OAR  CAW  single    1.334  0.020  1.334
 E3B  CAW  CAX  aromatic  1.411  0.020  1.411
 E3B  OAC  CAS  double    1.210  0.020  1.210
 E3B  CAT  CAS  single    1.488  0.020  1.488
 E3B  CAT  CAL  aromatic  1.397  0.020  1.397
 E3B  CAS  CAB  single    1.508  0.020  1.508
 E3B  CAX  CAL  aromatic  1.383  0.020  1.383
 E3B  CAX  CAU  single    1.480  0.020  1.480
 E3B  CAU  CAK  aromatic  1.387  0.020  1.387
 E3B  CAU  CAG  aromatic  1.396  0.020  1.396
 E3B  CAK  CAV  aromatic  1.400  0.020  1.400
 E3B  FAE  CAZ  single    1.367  0.020  1.367
 E3B  CAQ  CAZ  single    1.517  0.020  1.517
 E3B  CAQ  NAY  single    1.442  0.020  1.442
 E3B  CAG  CAF  aromatic  1.382  0.020  1.382
 E3B  CAV  NAY  single    1.402  0.020  1.402
 E3B  CAV  CAI  aromatic  1.395  0.020  1.395
 E3B  CAZ  CAP  single    1.503  0.020  1.503
 E3B  CAZ  FAD  single    1.377  0.020  1.377
 E3B  NAY  CAO  single    1.461  0.020  1.461
 E3B  CAP  CAN  single    1.523  0.020  1.523
 E3B  CAO  CAN  single    1.518  0.020  1.518
 E3B  CAF  CAI  aromatic  1.390  0.020  1.390
 E3B  CAA  H1   single    0.970  0.020  1.090
 E3B  CAA  H2   single    0.970  0.020  1.090
 E3B  CAA  H3   single    0.970  0.020  1.090
 E3B  CAB  H4   single    0.970  0.020  1.090
 E3B  CAB  H5   single    0.970  0.020  1.090
 E3B  CAB  H6   single    0.970  0.020  1.090
 E3B  CAF  H7   single    0.930  0.020  1.080
 E3B  CAG  H8   single    0.930  0.020  1.080
 E3B  CAH  H9   single    0.930  0.020  1.080
 E3B  CAI  H10  single    0.930  0.020  1.080
 E3B  CAJ  H11  single    0.930  0.020  1.080
 E3B  CAK  H12  single    0.930  0.020  1.080
 E3B  CAL  H13  single    0.930  0.020  1.080
 E3B  CAM  H14  single    0.970  0.020  1.090
 E3B  CAM  H15  single    0.970  0.020  1.090
 E3B  CAN  H16  single    0.970  0.020  1.090
 E3B  CAN  H17  single    0.970  0.020  1.090
 E3B  CAO  H18  single    0.970  0.020  1.090
 E3B  CAO  H19  single    0.970  0.020  1.090
 E3B  CAP  H20  single    0.970  0.020  1.090
 E3B  CAP  H21  single    0.970  0.020  1.090
 E3B  CAQ  H22  single    0.970  0.020  1.090
 E3B  CAQ  H23  single    0.970  0.020  1.090

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
 E3B  H3   CAA  H2   108.01  3.000
 E3B  H3   CAA  H1   108.01  3.000
 E3B  H2   CAA  H1   108.71  3.000
 E3B  H3   CAA  CAM  109.15  3.000
 E3B  H2   CAA  CAM  111.40  3.000
 E3B  H1   CAA  CAM  111.45  3.000
 E3B  H6   CAB  H5   108.49  3.000
 E3B  H6   CAB  H4   107.19  3.000
 E3B  H5   CAB  H4   108.49  3.000
 E3B  H6   CAB  CAS  111.08  3.000
 E3B  H5   CAB  CAS  110.07  3.000
 E3B  H4   CAB  CAS  111.41  3.000
 E3B  H7   CAF  CAI  119.08  3.000
 E3B  H7   CAF  CAG  119.63  3.000
 E3B  CAI  CAF  CAG  121.28  3.000
 E3B  H8   CAG  CAU  120.70  3.000
 E3B  H8   CAG  CAF  119.96  3.000
 E3B  CAU  CAG  CAF  119.34  3.000
 E3B  H9   CAH  CAT  121.10  3.000
 E3B  H9   CAH  CAJ  117.72  3.000
 E3B  CAT  CAH  CAJ  121.19  3.000
 E3B  H10  CAI  CAV  121.43  3.000
 E3B  H10  CAI  CAF  118.33  3.000
 E3B  CAV  CAI  CAF  120.23  3.000
 E3B  H11  CAJ  CAW  121.36  3.000
 E3B  H11  CAJ  CAH  118.49  3.000
 E3B  CAW  CAJ  CAH  120.15  3.000
 E3B  H12  CAK  CAV  119.51  3.000
 E3B  H12  CAK  CAU  118.62  3.000
 E3B  CAV  CAK  CAU  121.86  3.000
 E3B  H13  CAL  CAX  118.87  3.000
 E3B  H13  CAL  CAT  118.92  3.000
 E3B  CAX  CAL  CAT  122.21  3.000
 E3B  H15  CAM  H14  107.68  3.000
 E3B  H15  CAM  OAR  110.18  3.000
 E3B  H14  CAM  OAR  110.15  3.000
 E3B  H15  CAM  CAA  110.43  3.000
 E3B  H14  CAM  CAA  110.42  3.000
 E3B  OAR  CAM  CAA  107.99  3.000
 E3B  H17  CAN  H16  107.00  3.000
 E3B  H17  CAN  CAP  110.60  3.000
 E3B  H16  CAN  CAP  109.51  3.000
 E3B  H17  CAN  CAO  109.64  3.000
 E3B  H16  CAN  CAO  109.20  3.000
 E3B  CAP  CAN  CAO  110.80  3.000
 E3B  H19  CAO  H18  106.60  3.000
 E3B  H19  CAO  NAY  110.43  3.000
 E3B  H18  CAO  NAY  109.80  3.000
 E3B  H19  CAO  CAN  109.82  3.000
 E3B  H18  CAO  CAN  109.30  3.000
 E3B  NAY  CAO  CAN  110.79  3.000
 E3B  H21  CAP  H20  107.07  3.000
 E3B  H21  CAP  CAZ  110.39  3.000
 E3B  H20  CAP  CAZ  108.09  3.000
 E3B  H21  CAP  CAN  111.71  3.000
 E3B  H20  CAP  CAN  109.61  3.000
 E3B  CAZ  CAP  CAN  109.86  3.000
 E3B  H23  CAQ  H22  106.99  3.000
 E3B  H23  CAQ  NAY  110.00  3.000
 E3B  H22  CAQ  NAY  113.11  3.000
 E3B  H23  CAQ  CAZ  108.51  3.000
 E3B  H22  CAQ  CAZ  108.18  3.000
 E3B  NAY  CAQ  CAZ  109.91  3.000
 E3B  CAS  CAT  CAL  119.14  3.000
 E3B  CAL  CAT  CAH  118.08  3.000
 E3B  CAS  CAT  CAH  122.78  3.000
 E3B  CAX  CAU  CAK  118.72  3.000
 E3B  CAK  CAU  CAG  119.29  3.000
 E3B  CAX  CAU  CAG  121.95  3.000
 E3B  NAY  CAV  CAK  119.14  3.000
 E3B  NAY  CAV  CAI  122.88  3.000
 E3B  CAK  CAV  CAI  117.97  3.000
 E3B  OAR  CAW  CAX  116.24  3.000
 E3B  CAX  CAW  CAJ  119.75  3.000
 E3B  OAR  CAW  CAJ  124.00  3.000
 E3B  CAW  CAX  CAU  121.05  3.000
 E3B  CAU  CAX  CAL  120.30  3.000
 E3B  CAW  CAX  CAL  118.63  3.000
 E3B  FAE  CAZ  FAD  105.15  3.000
 E3B  FAD  CAZ  CAQ  108.62  3.000
 E3B  FAE  CAZ  CAQ  108.66  3.000
 E3B  FAD  CAZ  CAP  109.70  3.000
 E3B  CAQ  CAZ  CAP  113.76  3.000
 E3B  FAE  CAZ  CAP  110.57  3.000
 E3B  CAV  NAY  CAQ  117.04  3.000
 E3B  CAV  NAY  CAO  117.12  3.000
 E3B  CAQ  NAY  CAO  112.40  3.000
 E3B  CAW  OAR  CAM  119.90  3.000
 E3B  OAC  CAS  CAT  120.71  3.000
 E3B  CAT  CAS  CAB  117.96  3.000
 E3B  OAC  CAS  CAB  121.33  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
 E3B  CONST_01  CAX  CAU  CAG  CAF  180.00   0.0  0
 E3B  CONST_02  CAK  CAU  CAG  CAF    0.00   0.0  0
 E3B  CONST_03  CAK  CAV  CAI  CAF    0.00   0.0  0
 E3B  CONST_06  CAV  CAK  CAU  CAG    0.00   0.0  0
 E3B  CONST_07  CAV  CAI  CAF  CAG    0.00   0.0  0
 E3B  CONST_08  CAX  CAW  CAJ  CAH    0.00   0.0  0
 E3B  CONST_09  CAX  CAL  CAT  CAH    0.00   0.0  0
 E3B  CONST_10  CAU  CAK  CAV  CAI    0.00   0.0  0
 E3B  CONST_11  CAU  CAG  CAF  CAI    0.00   0.0  0
 E3B  CONST_12  CAL  CAT  CAH  CAJ    0.00   0.0  0
 E3B  CONST_13  CAL  CAX  CAW  CAJ    0.00   0.0  0
 E3B  CONST_14  CAU  CAX  CAW  CAJ  180.00   0.0  0
 E3B  CONST_17  CAW  CAJ  CAH  CAT    0.00   0.0  0
 E3B  CONST_18  CAW  CAX  CAL  CAT    0.00   0.0  0
 E3B  CONST_19  CAU  CAX  CAL  CAT  180.00   0.0  0
 E3B  CONST_20  CAX  CAU  CAK  CAV  180.00   0.0  0
 E3B  CONST_21  NAY  CAV  CAI  CAF  180.00   0.0  0
 E3B  CONST_22  NAY  CAV  CAK  CAU  180.00   0.0  0
 E3B  CONST_23  OAR  CAW  CAJ  CAH  180.00   0.0  0
 E3B  CONST_24  CAS  CAT  CAH  CAJ  180.00   0.0  0
 E3B  CONST_25  OAR  CAW  CAX  CAL  180.00   0.0  0
 E3B  CONST_26  CAX  CAL  CAT  CAS  180.00   0.0  0
 E3B  CONST_27  OAR  CAW  CAX  CAU    0.00   0.0  0
 E3B  CONST_28  H12  CAK  CAU  CAG  180.00   0.0  0
 E3B  CONST_29  H10  CAI  CAF  CAG  180.00   0.0  0
 E3B  CONST_30  H13  CAL  CAT  CAH  180.00   0.0  0
 E3B  CONST_31  H8   CAG  CAF  CAI  180.00   0.0  0
 E3B  CONST_32  H9   CAH  CAT  CAL  180.00   0.0  0
 E3B  CONST_33  H11  CAJ  CAH  CAT  180.00   0.0  0
 E3B  CONST_34  H7   CAF  CAG  CAU  180.00   0.0  0
 E3B  Var_01    CAQ  NAY  CAV  CAI  -10.28  30.0  2
 E3B  Var_02    CAQ  CAZ  CAP  CAN   51.28  30.0  1
 E3B  Var_03    CAZ  CAQ  NAY  CAO   57.89  30.0  1
 E3B  Var_04    CAZ  CAP  CAN  CAO  -51.54  30.0  1
 E3B  Var_05    NAY  CAQ  CAZ  CAP  -54.17  30.0  1
 E3B  Var_06    NAY  CAO  CAN  CAP   56.25  30.0  1
 E3B  Var_07    CAH  CAT  CAS  CAB   -0.67  30.0  2
 E3B  Var_08    CAX  CAW  OAR  CAM  178.85  30.0  2
 E3B  Var_09    H4   CAB  CAS  CAT   59.15  30.0  3
 E3B  Var_10    H14  CAM  OAR  CAW   61.15  30.0  1
 E3B  Var_11    H1   CAA  CAM  OAR  -61.03  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
 E3B  plan-1  CAH  0.020
 E3B  plan-1  CAJ  0.020
 E3B  plan-1  CAL  0.020
 E3B  plan-1  CAT  0.020
 E3B  plan-1  CAU  0.020
 E3B  plan-1  CAW  0.020
 E3B  plan-1  CAX  0.020
 E3B  plan-1  OAR  0.020
 E3B  plan-1  H9   0.020
 E3B  plan-1  H11  0.020
 E3B  plan-1  H13  0.020
 E3B  plan-1  CAS  0.020
 E3B  plan-2  CAF  0.020
 E3B  plan-2  CAG  0.020
 E3B  plan-2  CAI  0.020
 E3B  plan-2  CAK  0.020
 E3B  plan-2  CAU  0.020
 E3B  plan-2  CAV  0.020
 E3B  plan-2  CAX  0.020
 E3B  plan-2  NAY  0.020
 E3B  plan-2  H7   0.020
 E3B  plan-2  H8   0.020
 E3B  plan-2  H10  0.020
 E3B  plan-2  H12  0.020
 E3B  plan-3  CAB  0.020
 E3B  plan-3  CAT  0.020
 E3B  plan-3  OAC  0.020
 E3B  plan-3  CAS  0.020

