# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 04:22:59 2021
#   Inital geometry file: a 119 line input string
#   Ligand name: 4-[4-(phenylcarbonyl)piperazin-1-yl]carbonylbenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)c3ccccc3
#
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
 O42  O42  4-[4-(phenylcarbonyl)piperazin-1-yl]carbonylbenzenesulfonamide  ligand  45  26  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_O42
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
 O42  OAE  O  OS    0  -0.648  -6.6394   1.3586  17.4866
 O42  SBA  S  S     0   1.363  -5.3918   0.9929  16.8309
 O42  OAD  O  OS    0  -0.664  -4.2351   0.6869  17.6593
 O42  NAA  N  NC2   0  -0.887  -5.5585  -0.2812  15.7949
 O42  CAW  C  CR6   0  -0.203  -4.9704   2.2941  15.7042
 O42  CAL  C  CR16  0  -0.207  -3.6816   2.3373  15.1891
 O42  CAJ  C  CR16  0  -0.243  -3.3356   3.3657  14.3312
 O42  CAM  C  CR16  0  -0.227  -5.9161   3.2494  15.3664
 O42  CAK  C  CR16  0  -0.257  -5.5663   4.2610  14.4846
 O42  CAV  C  CR6   0  -0.070  -4.2743   4.3332  13.9793
 O42  CAS  C  C     0   0.528  -3.9473   5.3890  12.9670
 O42  OAB  O  O     0  -0.475  -4.6185   5.4564  11.9479
 O42  NAY  N  NT    0  -0.452  -2.8892   6.1862  13.2179
 O42  CAP  C  CH2   0  -0.322  -2.2927   6.3978  14.5276
 O42  CAR  C  CH2   0  -0.313  -2.5983   7.8112  15.0077
 O42  CAO  C  CH2   0  -0.313  -2.4650   7.1727  12.2397
 O42  CAQ  C  CH2   0  -0.323  -2.7638   8.5867  12.7234
 O42  NAZ  N  NT    0  -0.456  -2.1679   8.7974  14.0328
 O42  CAT  C  C     0   0.523  -1.0813   9.5650  14.2797
 O42  OAC  O  O     0  -0.481  -0.4008   9.4441  15.2890
 O42  CAX  C  CR6   0  -0.071  -0.7412  10.6347  13.2914
 O42  CAU  C  CR16  0  -0.262  -1.6834  11.5779  12.8882
 O42  CAN  C  CR16  0  -0.271   0.5772  10.7531  12.8604
 O42  CAH  C  CR16  0  -0.246   0.9415  11.7849  12.0079
 O42  CAG  C  CR16  0  -0.252  -0.0006  12.7239  11.6073
 O42  CAI  C  CR16  0  -0.244  -1.3114  12.6228  12.0544
 O42  H1   H  HNC2  0   0.421  -5.4728  -1.1688  16.2817
 O42  H2   H  HNC2  0   0.417  -6.4285  -0.2500  15.2729
 O42  H3   H  HCR6  0   0.291  -2.9482   1.5861  15.4498
 O42  H4   H  HCR6  0   0.284  -2.3296   3.4091  13.9339
 O42  H5   H  HCR6  0   0.289  -6.9166   3.2135  15.7742
 O42  H6   H  HCR6  0   0.279  -6.3044   5.0018  14.2071
 O42  H7   H  HCH2  0   0.285  -2.6771   5.6857  15.2526
 O42  H8   H  HCH2  0   0.263  -1.2117   6.2519  14.4569
 O42  H9   H  HCH2  0   0.279  -2.1116   7.9947  15.9614
 O42  H10  H  HCH2  0   0.259  -3.6774   7.9192  15.1532
 O42  H11  H  HCH2  0   0.279  -2.9607   6.9900  11.2903
 O42  H12  H  HCH2  0   0.261  -1.3876   7.0613  12.0852
 O42  H13  H  HCH2  0   0.285  -2.3743   9.2958  11.9987
 O42  H14  H  HCH2  0   0.261  -3.8445   8.7373  12.7915
 O42  H15  H  HCR6  0   0.270  -2.7077  11.5069  13.2334
 O42  H16  H  HCR6  0   0.262   1.3188  10.0327  13.1814
 O42  H17  H  HCR6  0   0.262   1.9642  11.8605  11.6625
 O42  H18  H  HCR6  0   0.263   0.2869  13.5357  10.9518
 O42  H19  H  HCR6  0   0.263  -2.0468  13.3578  11.7547

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
 O42  CAG  CAH  aromatic  1.389  0.020  1.389
 O42  CAG  CAI  aromatic  1.389  0.020  1.389
 O42  CAH  CAN  aromatic  1.387  0.020  1.387
 O42  OAB  CAS  double    1.222  0.020  1.222
 O42  CAI  CAU  aromatic  1.388  0.020  1.388
 O42  CAO  CAQ  single    1.524  0.020  1.524
 O42  CAO  NAY  single    1.453  0.020  1.453
 O42  CAN  CAX  aromatic  1.392  0.020  1.392
 O42  CAQ  NAZ  single    1.454  0.020  1.454
 O42  CAS  NAY  single    1.348  0.020  1.348
 O42  CAS  CAV  single    1.499  0.020  1.499
 O42  CAU  CAX  aromatic  1.393  0.020  1.393
 O42  NAY  CAP  single    1.455  0.020  1.455
 O42  CAX  CAT  single    1.496  0.020  1.496
 O42  CAV  CAJ  aromatic  1.393  0.020  1.393
 O42  CAV  CAK  aromatic  1.389  0.020  1.389
 O42  NAZ  CAT  single    1.353  0.020  1.353
 O42  NAZ  CAR  single    1.452  0.020  1.452
 O42  CAJ  CAL  aromatic  1.383  0.020  1.383
 O42  CAT  OAC  double    1.223  0.020  1.223
 O42  CAK  CAM  aromatic  1.387  0.020  1.387
 O42  CAP  CAR  single    1.524  0.020  1.524
 O42  CAL  CAW  aromatic  1.389  0.020  1.389
 O42  CAM  CAW  aromatic  1.386  0.020  1.386
 O42  CAW  SBA  single    1.772  0.020  1.772
 O42  NAA  SBA  single    1.651  0.020  1.651
 O42  OAE  SBA  double    1.456  0.020  1.456
 O42  SBA  OAD  double    1.455  0.020  1.455
 O42  NAA  H1   single    0.890  0.020  1.040
 O42  NAA  H2   single    0.890  0.020  1.040
 O42  CAL  H3   single    0.930  0.020  1.080
 O42  CAJ  H4   single    0.930  0.020  1.080
 O42  CAM  H5   single    0.930  0.020  1.080
 O42  CAK  H6   single    0.930  0.020  1.080
 O42  CAP  H7   single    0.970  0.020  1.090
 O42  CAP  H8   single    0.970  0.020  1.090
 O42  CAR  H9   single    0.970  0.020  1.090
 O42  CAR  H10  single    0.970  0.020  1.090
 O42  CAO  H11  single    0.970  0.020  1.090
 O42  CAO  H12  single    0.970  0.020  1.090
 O42  CAQ  H13  single    0.970  0.020  1.090
 O42  CAQ  H14  single    0.970  0.020  1.090
 O42  CAU  H15  single    0.930  0.020  1.080
 O42  CAN  H16  single    0.930  0.020  1.080
 O42  CAH  H17  single    0.930  0.020  1.080
 O42  CAG  H18  single    0.930  0.020  1.080
 O42  CAI  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
 O42  CAW  SBA  NAA  101.06  3.000
 O42  NAA  SBA  OAD  105.98  3.000
 O42  CAW  SBA  OAD  109.11  3.000
 O42  OAD  SBA  OAE  118.52  3.000
 O42  NAA  SBA  OAE  112.95  3.000
 O42  CAW  SBA  OAE  107.80  3.000
 O42  H2   NAA  H1   110.22  3.000
 O42  H2   NAA  SBA  112.68  3.000
 O42  H1   NAA  SBA  111.42  3.000
 O42  CAM  CAW  CAL  121.43  3.000
 O42  CAM  CAW  SBA  119.93  3.000
 O42  CAL  CAW  SBA  118.64  3.000
 O42  H3   CAL  CAJ  119.75  3.000
 O42  H3   CAL  CAW  121.21  3.000
 O42  CAJ  CAL  CAW  119.04  3.000
 O42  H4   CAJ  CAV  120.37  3.000
 O42  H4   CAJ  CAL  119.34  3.000
 O42  CAV  CAJ  CAL  120.29  3.000
 O42  H5   CAM  CAK  119.84  3.000
 O42  H5   CAM  CAW  121.10  3.000
 O42  CAK  CAM  CAW  119.06  3.000
 O42  H6   CAK  CAV  120.37  3.000
 O42  H6   CAK  CAM  119.37  3.000
 O42  CAV  CAK  CAM  120.25  3.000
 O42  CAS  CAV  CAK  119.03  3.000
 O42  CAK  CAV  CAJ  119.91  3.000
 O42  CAS  CAV  CAJ  120.85  3.000
 O42  NAY  CAS  OAB  123.62  3.000
 O42  NAY  CAS  CAV  117.51  3.000
 O42  OAB  CAS  CAV  118.83  3.000
 O42  CAO  NAY  CAP  112.82  3.000
 O42  CAP  NAY  CAS  125.13  3.000
 O42  CAO  NAY  CAS  120.35  3.000
 O42  H8   CAP  H7   107.79  3.000
 O42  H8   CAP  CAR  110.03  3.000
 O42  H7   CAP  CAR  109.07  3.000
 O42  H8   CAP  NAY  109.14  3.000
 O42  H7   CAP  NAY  111.12  3.000
 O42  CAR  CAP  NAY  109.66  3.000
 O42  H10  CAR  H9   107.96  3.000
 O42  H10  CAR  NAZ  108.33  3.000
 O42  H9   CAR  NAZ  110.00  3.000
 O42  H10  CAR  CAP  109.35  3.000
 O42  H9   CAR  CAP  110.09  3.000
 O42  NAZ  CAR  CAP  111.04  3.000
 O42  H12  CAO  H11  107.99  3.000
 O42  H12  CAO  CAQ  109.41  3.000
 O42  H11  CAO  CAQ  110.11  3.000
 O42  H12  CAO  NAY  108.27  3.000
 O42  H11  CAO  NAY  109.94  3.000
 O42  CAQ  CAO  NAY  111.04  3.000
 O42  H14  CAQ  H13  107.82  3.000
 O42  H14  CAQ  NAZ  109.21  3.000
 O42  H13  CAQ  NAZ  111.06  3.000
 O42  H14  CAQ  CAO  109.96  3.000
 O42  H13  CAQ  CAO  108.88  3.000
 O42  NAZ  CAQ  CAO  109.87  3.000
 O42  CAT  NAZ  CAQ  125.14  3.000
 O42  CAT  NAZ  CAR  120.05  3.000
 O42  CAQ  NAZ  CAR  112.63  3.000
 O42  CAX  CAT  OAC  119.31  3.000
 O42  OAC  CAT  NAZ  122.76  3.000
 O42  CAX  CAT  NAZ  117.89  3.000
 O42  CAN  CAX  CAU  119.56  3.000
 O42  CAU  CAX  CAT  121.46  3.000
 O42  CAN  CAX  CAT  118.74  3.000
 O42  H15  CAU  CAI  119.63  3.000
 O42  H15  CAU  CAX  120.20  3.000
 O42  CAI  CAU  CAX  120.17  3.000
 O42  H16  CAN  CAH  119.82  3.000
 O42  H16  CAN  CAX  120.02  3.000
 O42  CAH  CAN  CAX  120.16  3.000
 O42  H17  CAH  CAG  120.11  3.000
 O42  H17  CAH  CAN  119.76  3.000
 O42  CAG  CAH  CAN  120.12  3.000
 O42  H18  CAG  CAI  120.02  3.000
 O42  H18  CAG  CAH  120.10  3.000
 O42  CAI  CAG  CAH  119.88  3.000
 O42  H19  CAI  CAG  120.19  3.000
 O42  H19  CAI  CAU  119.72  3.000
 O42  CAG  CAI  CAU  120.09  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
 O42  CONST_01  CAV  CAJ  CAL  CAW     0.00   0.0  0
 O42  CONST_02  CAV  CAK  CAM  CAW     0.00   0.0  0
 O42  CONST_03  CAK  CAV  CAJ  CAL     0.00   0.0  0
 O42  CONST_04  CAK  CAM  CAW  CAL     0.00   0.0  0
 O42  CONST_05  CAM  CAK  CAV  CAJ     0.00   0.0  0
 O42  CONST_06  CAM  CAW  CAL  CAJ     0.00   0.0  0
 O42  CONST_07  CAG  CAH  CAN  CAX     0.00   0.0  0
 O42  CONST_08  CAG  CAI  CAU  CAX     0.00   0.0  0
 O42  CONST_09  CAH  CAG  CAI  CAU     0.00   0.0  0
 O42  CONST_10  CAH  CAN  CAX  CAU     0.00   0.0  0
 O42  CONST_11  CAI  CAG  CAH  CAN     0.00   0.0  0
 O42  CONST_12  CAI  CAU  CAX  CAN     0.00   0.0  0
 O42  CONST_13  CAJ  CAL  CAW  SBA   180.00   0.0  0
 O42  CONST_14  CAK  CAM  CAW  SBA   180.00   0.0  0
 O42  CONST_15  CAS  CAV  CAJ  CAL   180.00   0.0  0
 O42  CONST_16  CAS  CAV  CAK  CAM   180.00   0.0  0
 O42  CONST_17  CAH  CAN  CAX  CAT   180.00   0.0  0
 O42  CONST_18  CAI  CAU  CAX  CAT   180.00   0.0  0
 O42  CONST_19  CAO  NAY  CAS  CAV   180.00   0.0  0
 O42  CONST_21  CAX  CAT  NAZ  CAR   180.00   0.0  0
 O42  CONST_23  H4   CAJ  CAL  CAW   180.00   0.0  0
 O42  CONST_24  H6   CAK  CAM  CAW   180.00   0.0  0
 O42  CONST_25  H5   CAM  CAW  CAL   180.00   0.0  0
 O42  CONST_26  H3   CAL  CAW  CAM   180.00   0.0  0
 O42  CONST_27  H17  CAH  CAN  CAX   180.00   0.0  0
 O42  CONST_28  H19  CAI  CAU  CAX   180.00   0.0  0
 O42  CONST_29  H18  CAG  CAI  CAU   180.00   0.0  0
 O42  CONST_30  H16  CAN  CAX  CAU   180.00   0.0  0
 O42  CONST_31  H15  CAU  CAX  CAN   180.00   0.0  0
 O42  CONST_32  CAO  NAY  CAS  OAB     0.00   0.0  0
 O42  CONST_34  OAC  CAT  NAZ  CAR     0.00   0.0  0
 O42  Var_01    NAZ  CAQ  CAO  NAY    54.44  30.0  1
 O42  Var_02    NAZ  CAR  CAP  NAY   -54.93  30.0  1
 O42  Var_03    CAQ  CAO  NAY  CAP   -56.12  30.0  1
 O42  Var_04    CAQ  NAZ  CAR  CAP    56.60  30.0  1
 O42  Var_05    CAO  CAQ  NAZ  CAR   -55.65  30.0  1
 O42  Var_06    CAO  NAY  CAP  CAR    55.66  30.0  1
 O42  Var_07    NAY  CAS  CAV  CAJ   -58.13  30.0  2
 O42  Var_08    CAN  CAX  CAT  NAZ  -132.88  30.0  2
 O42  Var_09    CAL  CAW  SBA  OAE   165.22  30.0  2
 O42  Var_10    H1   NAA  SBA  CAW   159.55  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
 O42  plan-1  SBA  0.020
 O42  plan-1  CAW  0.020
 O42  plan-1  CAL  0.020
 O42  plan-1  CAJ  0.020
 O42  plan-1  CAM  0.020
 O42  plan-1  CAK  0.020
 O42  plan-1  CAV  0.020
 O42  plan-1  CAS  0.020
 O42  plan-1  H3   0.020
 O42  plan-1  H4   0.020
 O42  plan-1  H5   0.020
 O42  plan-1  H6   0.020
 O42  plan-2  CAT  0.020
 O42  plan-2  CAX  0.020
 O42  plan-2  CAU  0.020
 O42  plan-2  CAN  0.020
 O42  plan-2  CAH  0.020
 O42  plan-2  CAG  0.020
 O42  plan-2  CAI  0.020
 O42  plan-2  H15  0.020
 O42  plan-2  H16  0.020
 O42  plan-2  H17  0.020
 O42  plan-2  H18  0.020
 O42  plan-2  H19  0.020
 O42  plan-3  CAR  0.020
 O42  plan-3  CAQ  0.020
 O42  plan-3  NAZ  0.020
 O42  plan-3  CAT  0.020
 O42  plan-3  OAC  0.020
 O42  plan-3  CAX  0.020
 O42  plan-4  CAV  0.020
 O42  plan-4  CAS  0.020
 O42  plan-4  OAB  0.020
 O42  plan-4  NAY  0.020
 O42  plan-4  CAP  0.020
 O42  plan-4  CAO  0.020

