# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 19:13:15 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: 1-{4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl}ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3cccc(Cl)c3
#
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
 3G9  3G9  1-{4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl}ethanone  ligand  43  24  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3G9
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
 3G9  CAA  C   CH3   0  -0.800   7.4304  -2.0546  -0.3530
 3G9  CAQ  C   C     0   0.355   6.9079  -0.8680   0.4145
 3G9  OAB  O   O     0  -0.416   7.6294  -0.2510   1.1775
 3G9  CAT  C   CR6   0  -0.064   5.4967  -0.4804   0.2225
 3G9  CAI  C   CR16  0  -0.250   4.9539   0.5708   0.9636
 3G9  CAK  C   CR16  0  -0.353   3.6391   0.9594   0.8171
 3G9  CAH  C   CR16  0  -0.270   4.6514  -1.1269  -0.6830
 3G9  CAJ  C   CR16  0  -0.331   3.3377  -0.7439  -0.8473
 3G9  CAV  C   CR6   0   0.406   2.7873   0.3188  -0.1045
 3G9  NAX  N   NT    0  -0.526   1.4859   0.7247  -0.2964
 3G9  CAP  C   CH2   0  -0.306   0.9604   1.8495   0.4561
 3G9  CAN  C   CH2   0  -0.322  -0.2279   2.4672  -0.2625
 3G9  CAO  C   CH2   0  -0.293   0.4658  -0.2551  -0.6360
 3G9  CAM  C   CH2   0  -0.327  -0.7111   0.3844  -1.3532
 3G9  NAW  N   NT    0  -0.453  -1.2439   1.4781  -0.5627
 3G9  CAR  C   C     0   0.524  -2.4134   1.4638   0.1095
 3G9  OAC  O   O     0  -0.479  -2.6751   2.2376   1.0193
 3G9  CAU  C   CR6   0  -0.080  -3.4517   0.4774  -0.3294
 3G9  CAL  C   CR16  0  -0.231  -4.0527  -0.3223   0.6362
 3G9  CAS  C   CR6   0  -0.028  -5.0727  -1.1803   0.2607
 3G9  CL1  CL  CL    0  -0.122  -5.8013  -2.2002   1.4568
 3G9  CAF  C   CR16  0  -0.211  -5.5288  -1.2342  -1.0477
 3G9  CAE  C   CR16  0  -0.248  -4.9371  -0.4144  -1.9974
 3G9  CAG  C   CR16  0  -0.249  -3.8976   0.4341  -1.6466
 3G9  H1   H   HCH3  0   0.266   6.8754  -2.9570  -0.0902
 3G9  H2   H   HCH3  0   0.264   7.3145  -1.9127  -1.4285
 3G9  H3   H   HCH3  0   0.265   8.4833  -2.2140  -0.1321
 3G9  H4   H   HCR6  0   0.260   5.5692   1.0879   1.6882
 3G9  H5   H   HCR6  0   0.272   3.2755   1.7594   1.4445
 3G9  H6   H   HCR6  0   0.262   5.0192  -1.9452  -1.2889
 3G9  H7   H   HCR6  0   0.270   2.7475  -1.2663  -1.5856
 3G9  H8   H   HCH2  0   0.237   0.6721   1.5518   1.4733
 3G9  H9   H   HCH2  0   0.268   1.7186   2.6259   0.5413
 3G9  H10  H   HCH2  0   0.277  -0.6469   3.2634   0.3465
 3G9  H11  H   HCH2  0   0.260   0.1086   2.9053  -1.2066
 3G9  H12  H   HCH2  0   0.274   0.8687  -1.0243  -1.2881
 3G9  H13  H   HCH2  0   0.237   0.1037  -0.7556   0.2728
 3G9  H14  H   HCH2  0   0.259  -0.3934   0.7683  -2.3261
 3G9  H15  H   HCH2  0   0.284  -1.4636  -0.3800  -1.5248
 3G9  H16  H   HCR6  0   0.285  -3.7215  -0.2838   1.6654
 3G9  H17  H   HCR6  0   0.286  -6.3349  -1.9007  -1.3226
 3G9  H18  H   HCR6  0   0.275  -5.2922  -0.4401  -3.0186
 3G9  H19  H   HCR6  0   0.276  -3.4460   1.0702  -2.3973

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
 3G9  OAC  CAR  double    1.223  0.020  1.223
 3G9  CAF  CAE  aromatic  1.387  0.020  1.387
 3G9  CAF  CAS  aromatic  1.387  0.020  1.387
 3G9  CL1  CAS  single    1.733  0.020  1.733
 3G9  CAE  CAG  aromatic  1.387  0.020  1.387
 3G9  CAS  CAL  aromatic  1.385  0.020  1.385
 3G9  CAG  CAU  aromatic  1.391  0.020  1.391
 3G9  CAL  CAU  aromatic  1.390  0.020  1.390
 3G9  CAU  CAR  single    1.498  0.020  1.498
 3G9  CAR  NAW  single    1.349  0.020  1.349
 3G9  NAW  CAM  single    1.451  0.020  1.451
 3G9  NAW  CAN  single    1.449  0.020  1.449
 3G9  CAM  CAO  single    1.519  0.020  1.519
 3G9  CAO  NAX  single    1.455  0.020  1.455
 3G9  CAN  CAP  single    1.520  0.020  1.520
 3G9  CAP  NAX  single    1.452  0.020  1.452
 3G9  NAX  CAV  single    1.377  0.020  1.377
 3G9  CAV  CAJ  aromatic  1.409  0.020  1.409
 3G9  CAV  CAK  aromatic  1.409  0.020  1.409
 3G9  CAJ  CAH  aromatic  1.378  0.020  1.378
 3G9  CAK  CAI  aromatic  1.379  0.020  1.379
 3G9  CAH  CAT  aromatic  1.397  0.020  1.397
 3G9  CAI  CAT  aromatic  1.396  0.020  1.396
 3G9  CAT  CAQ  single    1.476  0.020  1.476
 3G9  CAQ  OAB  double    1.218  0.020  1.218
 3G9  CAQ  CAA  single    1.507  0.020  1.507
 3G9  CAA  H1   single    0.970  0.020  1.090
 3G9  CAA  H2   single    0.970  0.020  1.090
 3G9  CAA  H3   single    0.970  0.020  1.090
 3G9  CAI  H4   single    0.930  0.020  1.080
 3G9  CAK  H5   single    0.930  0.020  1.080
 3G9  CAH  H6   single    0.930  0.020  1.080
 3G9  CAJ  H7   single    0.930  0.020  1.080
 3G9  CAP  H8   single    0.970  0.020  1.090
 3G9  CAP  H9   single    0.970  0.020  1.090
 3G9  CAN  H10  single    0.970  0.020  1.090
 3G9  CAN  H11  single    0.970  0.020  1.090
 3G9  CAO  H12  single    0.970  0.020  1.090
 3G9  CAO  H13  single    0.970  0.020  1.090
 3G9  CAM  H14  single    0.970  0.020  1.090
 3G9  CAM  H15  single    0.970  0.020  1.090
 3G9  CAL  H16  single    0.930  0.020  1.080
 3G9  CAF  H17  single    0.930  0.020  1.080
 3G9  CAE  H18  single    0.930  0.020  1.080
 3G9  CAG  H19  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
 3G9  H3   CAA  H2   108.79  3.000
 3G9  H3   CAA  H1   108.80  3.000
 3G9  H2   CAA  H1   106.91  3.000
 3G9  H3   CAA  CAQ  110.35  3.000
 3G9  H2   CAA  CAQ  111.28  3.000
 3G9  H1   CAA  CAQ  110.62  3.000
 3G9  CAT  CAQ  OAB  120.99  3.000
 3G9  OAB  CAQ  CAA  120.84  3.000
 3G9  CAT  CAQ  CAA  118.17  3.000
 3G9  CAH  CAT  CAI  117.21  3.000
 3G9  CAI  CAT  CAQ  120.03  3.000
 3G9  CAH  CAT  CAQ  122.76  3.000
 3G9  H4   CAI  CAK  118.60  3.000
 3G9  H4   CAI  CAT  119.62  3.000
 3G9  CAK  CAI  CAT  121.77  3.000
 3G9  H5   CAK  CAV  120.89  3.000
 3G9  H5   CAK  CAI  117.91  3.000
 3G9  CAV  CAK  CAI  121.19  3.000
 3G9  H6   CAH  CAJ  117.85  3.000
 3G9  H6   CAH  CAT  120.46  3.000
 3G9  CAJ  CAH  CAT  121.69  3.000
 3G9  H7   CAJ  CAV  120.79  3.000
 3G9  H7   CAJ  CAH  117.90  3.000
 3G9  CAV  CAJ  CAH  121.28  3.000
 3G9  NAX  CAV  CAJ  121.22  3.000
 3G9  CAJ  CAV  CAK  116.85  3.000
 3G9  NAX  CAV  CAK  121.91  3.000
 3G9  CAO  NAX  CAP  112.89  3.000
 3G9  CAP  NAX  CAV  119.89  3.000
 3G9  CAO  NAX  CAV  119.79  3.000
 3G9  H9   CAP  H8   107.67  3.000
 3G9  H9   CAP  CAN  106.96  3.000
 3G9  H8   CAP  CAN  110.05  3.000
 3G9  H9   CAP  NAX  109.94  3.000
 3G9  H8   CAP  NAX  111.41  3.000
 3G9  CAN  CAP  NAX  110.66  3.000
 3G9  H11  CAN  H10  108.00  3.000
 3G9  H11  CAN  NAW  108.07  3.000
 3G9  H10  CAN  NAW  110.24  3.000
 3G9  H11  CAN  CAP  109.29  3.000
 3G9  H10  CAN  CAP  109.54  3.000
 3G9  NAW  CAN  CAP  111.63  3.000
 3G9  H13  CAO  H12  107.23  3.000
 3G9  H13  CAO  CAM  109.08  3.000
 3G9  H12  CAO  CAM  107.58  3.000
 3G9  H13  CAO  NAX  110.17  3.000
 3G9  H12  CAO  NAX  110.92  3.000
 3G9  CAM  CAO  NAX  111.71  3.000
 3G9  H15  CAM  H14  107.93  3.000
 3G9  H15  CAM  NAW  111.23  3.000
 3G9  H14  CAM  NAW  109.08  3.000
 3G9  H15  CAM  CAO  108.36  3.000
 3G9  H14  CAM  CAO  110.05  3.000
 3G9  NAW  CAM  CAO  110.15  3.000
 3G9  CAR  NAW  CAM  125.58  3.000
 3G9  CAM  NAW  CAN  111.71  3.000
 3G9  CAR  NAW  CAN  120.78  3.000
 3G9  CAU  CAR  OAC  119.11  3.000
 3G9  CAU  CAR  NAW  117.51  3.000
 3G9  OAC  CAR  NAW  123.34  3.000
 3G9  CAG  CAU  CAL  120.07  3.000
 3G9  CAL  CAU  CAR  118.35  3.000
 3G9  CAG  CAU  CAR  121.34  3.000
 3G9  H16  CAL  CAS  120.36  3.000
 3G9  H16  CAL  CAU  120.53  3.000
 3G9  CAS  CAL  CAU  119.11  3.000
 3G9  CAF  CAS  CL1  119.35  3.000
 3G9  CL1  CAS  CAL  119.16  3.000
 3G9  CAF  CAS  CAL  121.48  3.000
 3G9  H17  CAF  CAE  120.54  3.000
 3G9  H17  CAF  CAS  120.60  3.000
 3G9  CAE  CAF  CAS  118.86  3.000
 3G9  H18  CAE  CAG  119.96  3.000
 3G9  H18  CAE  CAF  119.50  3.000
 3G9  CAG  CAE  CAF  120.54  3.000
 3G9  H19  CAG  CAE  119.79  3.000
 3G9  H19  CAG  CAU  120.30  3.000
 3G9  CAE  CAG  CAU  119.91  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
 3G9  CONST_01  CAV  CAJ  CAH  CAT     0.00   0.0  0
 3G9  CONST_02  CAV  CAK  CAI  CAT     0.00   0.0  0
 3G9  CONST_03  CAJ  CAV  CAK  CAI     0.00   0.0  0
 3G9  CONST_04  CAJ  CAH  CAT  CAI     0.00   0.0  0
 3G9  CONST_05  CAH  CAJ  CAV  CAK     0.00   0.0  0
 3G9  CONST_06  CAH  CAT  CAI  CAK     0.00   0.0  0
 3G9  CONST_07  CAF  CAE  CAG  CAU     0.00   0.0  0
 3G9  CONST_08  CAF  CAS  CAL  CAU     0.00   0.0  0
 3G9  CONST_09  CAE  CAF  CAS  CAL     0.00   0.0  0
 3G9  CONST_10  CAE  CAG  CAU  CAL     0.00   0.0  0
 3G9  CONST_11  CAG  CAE  CAF  CAS     0.00   0.0  0
 3G9  CONST_12  CAG  CAU  CAL  CAS     0.00   0.0  0
 3G9  CONST_13  NAX  CAV  CAK  CAI   180.00   0.0  0
 3G9  CONST_14  NAX  CAV  CAJ  CAH   180.00   0.0  0
 3G9  CONST_15  CAJ  CAH  CAT  CAQ   180.00   0.0  0
 3G9  CONST_16  CAK  CAI  CAT  CAQ   180.00   0.0  0
 3G9  CONST_17  CAE  CAG  CAU  CAR   180.00   0.0  0
 3G9  CONST_18  CAS  CAL  CAU  CAR   180.00   0.0  0
 3G9  CONST_19  CL1  CAS  CAL  CAU   180.00   0.0  0
 3G9  CONST_20  CAE  CAF  CAS  CL1   180.00   0.0  0
 3G9  CONST_21  CAU  CAR  NAW  CAN   180.00   0.0  0
 3G9  CONST_23  H7   CAJ  CAH  CAT   180.00   0.0  0
 3G9  CONST_24  H5   CAK  CAI  CAT   180.00   0.0  0
 3G9  CONST_25  H6   CAH  CAT  CAI   180.00   0.0  0
 3G9  CONST_26  H4   CAI  CAT  CAH   180.00   0.0  0
 3G9  CONST_27  H18  CAE  CAG  CAU   180.00   0.0  0
 3G9  CONST_28  H17  CAF  CAS  CAL   180.00   0.0  0
 3G9  CONST_29  H19  CAG  CAU  CAL   180.00   0.0  0
 3G9  CONST_30  H16  CAL  CAS  CAF   180.00   0.0  0
 3G9  CONST_31  OAC  CAR  NAW  CAN     0.00   0.0  0
 3G9  Var_01    CAO  NAX  CAV  CAK  -147.35  30.0  2
 3G9  Var_02    CAM  CAO  NAX  CAV  -156.32  30.0  1
 3G9  Var_03    CAN  CAP  NAX  CAV   157.41  30.0  1
 3G9  Var_04    NAW  CAM  CAO  NAX   -54.63  30.0  1
 3G9  Var_05    NAW  CAN  CAP  NAX    53.91  30.0  1
 3G9  Var_06    CAM  NAW  CAN  CAP   -56.85  30.0  1
 3G9  Var_07    CAO  CAM  NAW  CAN    56.53  30.0  1
 3G9  Var_08    CAG  CAU  CAR  NAW   -55.06  30.0  3
 3G9  Var_09    CAH  CAT  CAQ  CAA    -3.08  30.0  2
 3G9  Var_10    H1   CAA  CAQ  CAT   -60.68  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
 3G9  plan-1  CAQ  0.020
 3G9  plan-1  CAT  0.020
 3G9  plan-1  CAI  0.020
 3G9  plan-1  CAK  0.020
 3G9  plan-1  CAH  0.020
 3G9  plan-1  CAJ  0.020
 3G9  plan-1  CAV  0.020
 3G9  plan-1  NAX  0.020
 3G9  plan-1  H4   0.020
 3G9  plan-1  H5   0.020
 3G9  plan-1  H6   0.020
 3G9  plan-1  H7   0.020
 3G9  plan-2  CAR  0.020
 3G9  plan-2  CAU  0.020
 3G9  plan-2  CAL  0.020
 3G9  plan-2  CAS  0.020
 3G9  plan-2  CL1  0.020
 3G9  plan-2  CAF  0.020
 3G9  plan-2  CAE  0.020
 3G9  plan-2  CAG  0.020
 3G9  plan-2  H16  0.020
 3G9  plan-2  H17  0.020
 3G9  plan-2  H18  0.020
 3G9  plan-2  H19  0.020
 3G9  plan-3  CAA  0.020
 3G9  plan-3  CAQ  0.020
 3G9  plan-3  OAB  0.020
 3G9  plan-3  CAT  0.020
 3G9  plan-4  CAN  0.020
 3G9  plan-4  CAM  0.020
 3G9  plan-4  NAW  0.020
 3G9  plan-4  CAR  0.020
 3G9  plan-4  OAC  0.020
 3G9  plan-4  CAU  0.020

