# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 13:09:12 2020
#   Inital geometry file: a 132 line input string
#   Ligand name: 3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxidanylidene-butanoyl]amino]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1cccc(NC(=O)CCC(=O)N2CCN(CC2)c3ccc(F)cc3)c1
#
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
 94Z  94Z  3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxidanylidene-butanoyl]amino]benzamide  ligand  52  29  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_94Z
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
 94Z  CAG  C  CR16  0  -0.279   6.8729  -0.3827  -0.1290
 94Z  CAH  C  CR16  0  -0.395   8.0291   0.2252   0.3266
 94Z  CAZ  C  CR6   0   0.457   7.9625   1.5165   0.8169
 94Z  FBA  F  F     0  -0.350   9.0883   2.1131   1.2546
 94Z  CAY  C  CR16  0  -0.375   6.7694   2.2021   0.8620
 94Z  CAX  C  CR16  0  -0.397   5.6098   1.5775   0.4170
 94Z  CAW  C  CR6   0   0.380   5.6350   0.2758  -0.0928
 94Z  NAV  N  NT    0  -0.470   4.4947  -0.3647  -0.5877
 94Z  CAF  C  CH2   0  -0.362   3.2965   0.4356  -0.7383
 94Z  CAE  C  CH2   0  -0.300   2.2736  -0.2997  -1.5915
 94Z  CAU  C  CH2   0  -0.328   4.2051  -1.6877  -0.0370
 94Z  CAT  C  CH2   0  -0.268   3.1835  -2.4128  -0.8951
 94Z  NAS  N  NT    0  -0.535   1.9854  -1.6035  -1.0323
 94Z  CAR  C  C     0   0.636   0.8119  -1.9806  -0.4784
 94Z  OBC  O  O     0  -0.504   0.6768  -3.0674   0.0696
 94Z  CAQ  C  CH2   0  -0.664  -0.3468  -1.0063  -0.5797
 94Z  CAP  C  CH2   0  -0.548  -1.6138  -1.5850   0.0220
 94Z  CAO  C  C     0   0.516  -2.7946  -0.6489  -0.1007
 94Z  OAD  O  O     0  -0.424  -2.8239   0.3043  -0.8539
 94Z  NAN  N  NH1   0  -0.789  -3.8364  -1.0022   0.7064
 94Z  CAM  C  CR6   0   0.516  -5.1087  -0.4435   0.8212
 94Z  CAL  C  CR16  0  -0.374  -5.5515   0.6585   0.0934
 94Z  CAC  C  CR16  0  -0.337  -5.9802  -1.0449   1.7339
 94Z  CAB  C  CR16  0  -0.240  -7.2603  -0.5584   1.9129
 94Z  CAA  C  CR16  0  -0.252  -7.7084   0.5285   1.1774
 94Z  CAK  C  CR6   0  -0.170  -6.8513   1.1276   0.2616
 94Z  CAJ  C  C     0   0.481  -7.2668   2.3082  -0.5594
 94Z  OAI  O  O     0  -0.278  -6.4521   3.1166  -0.9753
 94Z  NBB  N  NH2   0  -0.846  -8.5869   2.4214  -0.7924
 94Z  H1   H  HCR6  0   0.287   6.9436  -1.3817  -0.5395
 94Z  H2   H  HCR6  0   0.279   8.9752  -0.2990   0.2822
 94Z  H3   H  HCR6  0   0.285   6.7277   3.2107   1.2530
 94Z  H4   H  HCR6  0   0.289   4.6830   2.1298   0.4847
 94Z  H5   H  HCH2  0   0.221   2.8395   0.6878   0.2317
 94Z  H6   H  HCH2  0   0.256   3.5454   1.3726  -1.2388
 94Z  H7   H  HCH2  0   0.282   1.3741   0.3029  -1.6740
 94Z  H8   H  HCH2  0   0.264   2.6718  -0.4312  -2.6020
 94Z  H9   H  HCH2  0   0.272   5.1138  -2.2857  -0.0118
 94Z  H10  H  HCH2  0   0.233   3.8305  -1.6064   0.9922
 94Z  H11  H  HCH2  0   0.213   3.5982  -2.5959  -1.8905
 94Z  H12  H  HCH2  0   0.289   2.9393  -3.3709  -0.4462
 94Z  H13  H  HCH2  0   0.289  -0.0835  -0.0780  -0.0665
 94Z  H14  H  HCH2  0   0.285  -0.5111  -0.7383  -1.6255
 94Z  H15  H  HCH2  0   0.279  -1.8883  -2.5229  -0.4700
 94Z  H16  H  HCH2  0   0.315  -1.4568  -1.8372   1.0734
 94Z  H17  H  HNH1  0   0.396  -3.6807  -1.8108   1.2870
 94Z  H18  H  HCR6  0   0.254  -4.9005   1.1490  -0.6105
 94Z  H19  H  HCR6  0   0.268  -5.6525  -1.9016   2.3106
 94Z  H20  H  HCR6  0   0.239  -7.9126  -1.0304   2.6341
 94Z  H21  H  HCR6  0   0.222  -8.7067   0.9066   1.3509
 94Z  H22  H  HNH2  0   0.405  -9.2275   1.6674  -0.6240
 94Z  H23  H  HNH2  0   0.379  -8.9176   3.1640  -1.3840

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
 94Z  NBB  CAJ  single    1.345  0.020  1.345
 94Z  OAI  CAJ  double    1.221  0.020  1.221
 94Z  CAJ  CAK  single    1.497  0.020  1.497
 94Z  CAK  CAL  aromatic  1.392  0.020  1.392
 94Z  CAK  CAA  aromatic  1.390  0.020  1.390
 94Z  CAL  CAM  aromatic  1.393  0.020  1.393
 94Z  CAA  CAB  aromatic  1.387  0.020  1.387
 94Z  NAN  CAM  single    1.394  0.020  1.394
 94Z  NAN  CAO  single    1.364  0.020  1.364
 94Z  CAM  CAC  aromatic  1.398  0.020  1.398
 94Z  CAP  CAO  single    1.512  0.020  1.512
 94Z  CAP  CAQ  single    1.517  0.020  1.517
 94Z  CAO  OAD  double    1.215  0.020  1.215
 94Z  CAQ  CAR  single    1.517  0.020  1.517
 94Z  CAB  CAC  aromatic  1.381  0.020  1.381
 94Z  OBC  CAR  double    1.225  0.020  1.225
 94Z  CAR  NAS  single    1.351  0.020  1.351
 94Z  NAS  CAT  single    1.452  0.020  1.452
 94Z  NAS  CAE  single    1.448  0.020  1.448
 94Z  CAT  CAU  single    1.518  0.020  1.518
 94Z  CAE  CAF  single    1.521  0.020  1.521
 94Z  CAU  NAV  single    1.462  0.020  1.462
 94Z  CAF  NAV  single    1.449  0.020  1.449
 94Z  NAV  CAW  single    1.398  0.020  1.398
 94Z  CAG  CAW  aromatic  1.403  0.020  1.403
 94Z  CAG  CAH  aromatic  1.383  0.020  1.383
 94Z  CAW  CAX  aromatic  1.398  0.020  1.398
 94Z  CAH  CAZ  aromatic  1.383  0.020  1.383
 94Z  CAX  CAY  aromatic  1.390  0.020  1.390
 94Z  CAZ  CAY  aromatic  1.377  0.020  1.377
 94Z  CAZ  FBA  single    1.347  0.020  1.347
 94Z  CAG  H1   single    0.930  0.020  1.080
 94Z  CAH  H2   single    0.930  0.020  1.080
 94Z  CAY  H3   single    0.930  0.020  1.080
 94Z  CAX  H4   single    0.930  0.020  1.080
 94Z  CAF  H5   single    0.970  0.020  1.090
 94Z  CAF  H6   single    0.970  0.020  1.090
 94Z  CAE  H7   single    0.970  0.020  1.090
 94Z  CAE  H8   single    0.970  0.020  1.090
 94Z  CAU  H9   single    0.970  0.020  1.090
 94Z  CAU  H10  single    0.970  0.020  1.090
 94Z  CAT  H11  single    0.970  0.020  1.090
 94Z  CAT  H12  single    0.970  0.020  1.090
 94Z  CAQ  H13  single    0.970  0.020  1.090
 94Z  CAQ  H14  single    0.970  0.020  1.090
 94Z  CAP  H15  single    0.970  0.020  1.090
 94Z  CAP  H16  single    0.970  0.020  1.090
 94Z  NAN  H17  single    0.860  0.020  1.020
 94Z  CAL  H18  single    0.930  0.020  1.080
 94Z  CAC  H19  single    0.930  0.020  1.080
 94Z  CAB  H20  single    0.930  0.020  1.080
 94Z  CAA  H21  single    0.930  0.020  1.080
 94Z  NBB  H22  single    0.860  0.020  1.020
 94Z  NBB  H23  single    0.860  0.020  1.020

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
 94Z  H1   CAG  CAW  120.05  3.000
 94Z  H1   CAG  CAH  118.41  3.000
 94Z  CAW  CAG  CAH  121.52  3.000
 94Z  H2   CAH  CAZ  120.59  3.000
 94Z  H2   CAH  CAG  120.27  3.000
 94Z  CAZ  CAH  CAG  119.13  3.000
 94Z  CAY  CAZ  FBA  119.54  3.000
 94Z  FBA  CAZ  CAH  119.24  3.000
 94Z  CAY  CAZ  CAH  121.23  3.000
 94Z  H3   CAY  CAX  120.14  3.000
 94Z  H3   CAY  CAZ  120.61  3.000
 94Z  CAX  CAY  CAZ  119.25  3.000
 94Z  H4   CAX  CAW  120.93  3.000
 94Z  H4   CAX  CAY  117.74  3.000
 94Z  CAW  CAX  CAY  121.33  3.000
 94Z  NAV  CAW  CAX  122.74  3.000
 94Z  CAX  CAW  CAG  117.54  3.000
 94Z  NAV  CAW  CAG  119.70  3.000
 94Z  CAU  NAV  CAF  112.04  3.000
 94Z  CAF  NAV  CAW  117.27  3.000
 94Z  CAU  NAV  CAW  116.28  3.000
 94Z  H6   CAF  H5   107.57  3.000
 94Z  H6   CAF  CAE  108.13  3.000
 94Z  H5   CAF  CAE  109.00  3.000
 94Z  H6   CAF  NAV  109.48  3.000
 94Z  H5   CAF  NAV  112.21  3.000
 94Z  CAE  CAF  NAV  110.33  3.000
 94Z  H8   CAE  H7   107.34  3.000
 94Z  H8   CAE  NAS  108.72  3.000
 94Z  H7   CAE  NAS  111.36  3.000
 94Z  H8   CAE  CAF  109.35  3.000
 94Z  H7   CAE  CAF  109.35  3.000
 94Z  NAS  CAE  CAF  110.64  3.000
 94Z  H10  CAU  H9   107.68  3.000
 94Z  H10  CAU  CAT  109.60  3.000
 94Z  H9   CAU  CAT  108.21  3.000
 94Z  H10  CAU  NAV  110.71  3.000
 94Z  H9   CAU  NAV  109.91  3.000
 94Z  CAT  CAU  NAV  110.64  3.000
 94Z  H12  CAT  H11  108.29  3.000
 94Z  H12  CAT  NAS  110.20  3.000
 94Z  H11  CAT  NAS  108.68  3.000
 94Z  H12  CAT  CAU  109.81  3.000
 94Z  H11  CAT  CAU  109.82  3.000
 94Z  NAS  CAT  CAU  110.02  3.000
 94Z  CAR  NAS  CAT  121.48  3.000
 94Z  CAT  NAS  CAE  111.97  3.000
 94Z  CAR  NAS  CAE  125.64  3.000
 94Z  CAQ  CAR  OBC  121.03  3.000
 94Z  OBC  CAR  NAS  121.80  3.000
 94Z  CAQ  CAR  NAS  117.16  3.000
 94Z  H14  CAQ  H13  106.11  3.000
 94Z  H14  CAQ  CAP  110.35  3.000
 94Z  H13  CAQ  CAP  109.82  3.000
 94Z  H14  CAQ  CAR  109.66  3.000
 94Z  H13  CAQ  CAR  109.27  3.000
 94Z  CAP  CAQ  CAR  111.48  3.000
 94Z  H16  CAP  H15  105.72  3.000
 94Z  H16  CAP  CAO  109.47  3.000
 94Z  H15  CAP  CAO  107.36  3.000
 94Z  H16  CAP  CAQ  110.46  3.000
 94Z  H15  CAP  CAQ  110.98  3.000
 94Z  CAO  CAP  CAQ  112.57  3.000
 94Z  NAN  CAO  OAD  123.47  3.000
 94Z  OAD  CAO  CAP  123.70  3.000
 94Z  NAN  CAO  CAP  112.83  3.000
 94Z  H17  NAN  CAM  114.53  3.000
 94Z  H17  NAN  CAO  115.52  3.000
 94Z  CAM  NAN  CAO  129.91  3.000
 94Z  CAC  CAM  CAL  118.91  3.000
 94Z  CAC  CAM  NAN  116.76  3.000
 94Z  CAL  CAM  NAN  124.34  3.000
 94Z  H18  CAL  CAK  119.34  3.000
 94Z  H18  CAL  CAM  120.64  3.000
 94Z  CAK  CAL  CAM  120.02  3.000
 94Z  H19  CAC  CAB  119.33  3.000
 94Z  H19  CAC  CAM  119.95  3.000
 94Z  CAB  CAC  CAM  120.72  3.000
 94Z  H20  CAB  CAA  120.08  3.000
 94Z  H20  CAB  CAC  119.47  3.000
 94Z  CAA  CAB  CAC  120.46  3.000
 94Z  H21  CAA  CAK  121.61  3.000
 94Z  H21  CAA  CAB  119.16  3.000
 94Z  CAK  CAA  CAB  119.21  3.000
 94Z  CAJ  CAK  CAA  122.02  3.000
 94Z  CAA  CAK  CAL  120.67  3.000
 94Z  CAJ  CAK  CAL  117.30  3.000
 94Z  NBB  CAJ  OAI  122.69  3.000
 94Z  OAI  CAJ  CAK  121.60  3.000
 94Z  NBB  CAJ  CAK  115.71  3.000
 94Z  H23  NBB  H22  116.34  3.000
 94Z  H23  NBB  CAJ  119.14  3.000
 94Z  H22  NBB  CAJ  122.28  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
 94Z  CONST_01  CAY  CAX  CAW  CAG     0.00   0.0  0
 94Z  CONST_02  CAY  CAZ  CAH  CAG     0.00   0.0  0
 94Z  CONST_03  CAX  CAW  CAG  CAH     0.00   0.0  0
 94Z  CONST_04  CAX  CAY  CAZ  CAH     0.00   0.0  0
 94Z  CONST_05  CAW  CAG  CAH  CAZ     0.00   0.0  0
 94Z  CONST_06  CAW  CAX  CAY  CAZ     0.00   0.0  0
 94Z  CONST_07  CAA  CAK  CAL  CAM     0.00   0.0  0
 94Z  CONST_08  CAA  CAB  CAC  CAM     0.00   0.0  0
 94Z  CONST_09  CAB  CAA  CAK  CAL     0.00   0.0  0
 94Z  CONST_10  CAB  CAC  CAM  CAL     0.00   0.0  0
 94Z  CONST_11  CAK  CAL  CAM  CAC     0.00   0.0  0
 94Z  CONST_12  CAK  CAA  CAB  CAC     0.00   0.0  0
 94Z  CONST_13  NAV  CAW  CAG  CAH   180.00   0.0  0
 94Z  CONST_14  NAV  CAW  CAX  CAY   180.00   0.0  0
 94Z  CONST_15  FBA  CAZ  CAH  CAG   180.00   0.0  0
 94Z  CONST_16  CAX  CAY  CAZ  FBA   180.00   0.0  0
 94Z  CONST_17  CAK  CAL  CAM  NAN   180.00   0.0  0
 94Z  CONST_18  CAB  CAC  CAM  NAN   180.00   0.0  0
 94Z  CONST_19  CAJ  CAK  CAL  CAM   180.00   0.0  0
 94Z  CONST_20  CAJ  CAK  CAA  CAB   180.00   0.0  0
 94Z  CONST_21  H4   CAX  CAW  CAG   180.00   0.0  0
 94Z  CONST_22  H3   CAY  CAZ  CAH   180.00   0.0  0
 94Z  CONST_23  H1   CAG  CAH  CAZ   180.00   0.0  0
 94Z  CONST_24  H2   CAH  CAZ  CAY   180.00   0.0  0
 94Z  CONST_25  H20  CAB  CAC  CAM   180.00   0.0  0
 94Z  CONST_26  H21  CAA  CAK  CAL   180.00   0.0  0
 94Z  CONST_27  H19  CAC  CAM  CAL   180.00   0.0  0
 94Z  CONST_28  H18  CAL  CAM  CAC   180.00   0.0  0
 94Z  CONST_29  CAQ  CAR  NAS  CAE     0.00   0.0  0
 94Z  CONST_30  OBC  CAR  NAS  CAE   180.00   0.0  0
 94Z  CONST_31  CAQ  CAR  NAS  CAT   180.00   0.0  0
 94Z  CONST_32  OBC  CAR  NAS  CAT     0.00   0.0  0
 94Z  CONST_33  CAL  CAM  NAN  CAO     0.00   0.0  0
 94Z  CONST_34  CAC  CAM  NAN  CAO   180.00   0.0  0
 94Z  CONST_35  H17  NAN  CAM  CAL   180.00   0.0  0
 94Z  CONST_36  CAM  NAN  CAO  CAP   180.00   0.0  0
 94Z  CONST_37  CAM  NAN  CAO  OAD     0.00   0.0  0
 94Z  CONST_38  H22  NBB  CAJ  CAK     0.00   0.0  0
 94Z  CONST_39  H23  NBB  CAJ  CAK   180.00   0.0  0
 94Z  Var_01    CAU  NAV  CAW  CAG    53.84  30.0  3
 94Z  Var_02    CAT  CAU  NAV  CAW  -165.20  30.0  1
 94Z  Var_03    CAE  CAF  NAV  CAW   166.04  30.0  1
 94Z  Var_04    NAS  CAT  CAU  NAV   -55.58  30.0  1
 94Z  Var_05    NAS  CAE  CAF  NAV    55.63  30.0  1
 94Z  Var_06    CAT  NAS  CAE  CAF   -57.20  30.0  1
 94Z  Var_07    CAU  CAT  NAS  CAE    57.06  30.0  1
 94Z  Var_08    NBB  CAJ  CAK  CAL   154.84  30.0  2
 94Z  Var_09    CAP  CAQ  CAR  NAS   177.23  30.0  2
 94Z  Var_10    CAO  CAP  CAQ  CAR  -178.39  30.0  1
 94Z  Var_11    NAN  CAO  CAP  CAQ  -164.98  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
 94Z  plan-1  CAG  0.020
 94Z  plan-1  CAH  0.020
 94Z  plan-1  CAZ  0.020
 94Z  plan-1  FBA  0.020
 94Z  plan-1  CAY  0.020
 94Z  plan-1  CAX  0.020
 94Z  plan-1  CAW  0.020
 94Z  plan-1  NAV  0.020
 94Z  plan-1  H1   0.020
 94Z  plan-1  H2   0.020
 94Z  plan-1  H3   0.020
 94Z  plan-1  H4   0.020
 94Z  plan-2  NAN  0.020
 94Z  plan-2  CAM  0.020
 94Z  plan-2  CAL  0.020
 94Z  plan-2  CAC  0.020
 94Z  plan-2  CAB  0.020
 94Z  plan-2  CAA  0.020
 94Z  plan-2  CAK  0.020
 94Z  plan-2  CAJ  0.020
 94Z  plan-2  H18  0.020
 94Z  plan-2  H19  0.020
 94Z  plan-2  H20  0.020
 94Z  plan-2  H21  0.020
 94Z  plan-3  CAP  0.020
 94Z  plan-3  CAO  0.020
 94Z  plan-3  OAD  0.020
 94Z  plan-3  NAN  0.020
 94Z  plan-3  CAM  0.020
 94Z  plan-3  H17  0.020
 94Z  plan-4  CAK  0.020
 94Z  plan-4  CAJ  0.020
 94Z  plan-4  OAI  0.020
 94Z  plan-4  NBB  0.020
 94Z  plan-4  H22  0.020
 94Z  plan-4  H23  0.020
 94Z  plan-5  CAE  0.020
 94Z  plan-5  CAT  0.020
 94Z  plan-5  NAS  0.020
 94Z  plan-5  CAR  0.020
 94Z  plan-5  OBC  0.020
 94Z  plan-5  CAQ  0.020

