# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 11:24:35 2022
#   Inital geometry file: a 119 line input string
#   Ligand name: 4-[4-(2-chlorophenyl)carbonylpiperazin-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)c3ccccc3Cl
#
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
 U7Z  U7Z  4-[4-(2-chlorophenyl)carbonylpiperazin-1-yl]carbonylbenzenesulfonamide  ligand  45  27  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U7Z
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
 U7Z  CL   CL  CL    0  -0.113  22.5802  21.5051   1.6455
 U7Z  CAU  C   CR6   0  -0.059  22.8744  22.3591   0.1652
 U7Z  CAI  C   CR16  0  -0.203  23.1998  21.6450  -0.9768
 U7Z  CAG  C   CR16  0  -0.261  23.4245  22.3319  -2.1608
 U7Z  CAH  C   CR16  0  -0.235  23.3190  23.7153  -2.1984
 U7Z  CAN  C   CR16  0  -0.265  22.9890  24.4155  -1.0478
 U7Z  CAX  C   CR6   0  -0.025  22.7593  23.7424   0.1465
 U7Z  CAT  C   C     0   0.506  22.5012  24.5107   1.4100
 U7Z  OAC  O   O     0  -0.462  23.4453  24.8401   2.1096
 U7Z  NAZ  N   NT    0  -0.438  21.2196  24.8127   1.6849
 U7Z  CAR  C   CH2   0  -0.305  20.8642  25.5050   2.9097
 U7Z  CAP  C   CH2   0  -0.322  19.9634  24.6258   3.7676
 U7Z  CAQ  C   CH2   0  -0.310  20.0684  24.3757   0.9154
 U7Z  CAO  C   CH2   0  -0.316  19.1605  23.5093   1.7791
 U7Z  NAY  N   NT    0  -0.453  18.8001  24.2068   3.0016
 U7Z  CAS  C   C     0   0.526  17.5557  24.7084   3.1587
 U7Z  OAB  O   O     0  -0.465  16.6768  24.6179   2.3162
 U7Z  CAV  C   CR6   0  -0.069  17.2494  25.3669   4.4697
 U7Z  CAJ  C   CR16  0  -0.244  17.3932  24.6736   5.6698
 U7Z  CAL  C   CR16  0  -0.202  17.0562  25.2775   6.8668
 U7Z  CAW  C   CR6   0  -0.204  16.5787  26.5822   6.8535
 U7Z  SBA  S   S     0   1.360  16.2503  27.3807   8.4015
 U7Z  OAD  O   OS    0  -0.658  17.3461  27.0996   9.3159
 U7Z  OAE  O   OS    0  -0.643  15.9159  28.7696   8.1247
 U7Z  NAA  N   NC2   0  -0.887  14.9635  26.5011   8.9476
 U7Z  CAM  C   CR16  0  -0.229  16.4125  27.2791   5.6681
 U7Z  CAK  C   CR16  0  -0.256  16.7373  26.6576   4.4710
 U7Z  H1   H   HCR6  0   0.283  23.2783  20.5668  -0.9420
 U7Z  H2   H   HCR6  0   0.272  23.6811  21.7791  -3.0546
 U7Z  H3   H   HCR6  0   0.267  23.4937  24.2498  -3.1222
 U7Z  H4   H   HCR6  0   0.272  22.9014  25.4945  -1.0765
 U7Z  H5   H   HCH2  0   0.279  21.7631  25.7668   3.4613
 U7Z  H6   H   HCH2  0   0.259  20.3390  26.4310   2.6569
 U7Z  H7   H   HCH2  0   0.286  19.6705  25.1788   4.6553
 U7Z  H8   H   HCH2  0   0.263  20.5126  23.7385   4.0926
 U7Z  H9   H   HCH2  0   0.284  20.3803  23.8166   0.0365
 U7Z  H10  H   HCH2  0   0.263  19.5179  25.2556   0.5703
 U7Z  H11  H   HCH2  0   0.278  18.2655  23.2366   1.2265
 U7Z  H12  H   HCH2  0   0.257  19.6851  22.5900   2.0518
 U7Z  H13  H   HCR6  0   0.282  17.7767  23.6611   5.6725
 U7Z  H14  H   HCR6  0   0.290  17.1686  24.7332   7.7950
 U7Z  H15  H   HNC2  0   0.419  14.8472  26.5906   9.9530
 U7Z  H16  H   HNC2  0   0.416  14.0980  26.7294   8.4683
 U7Z  H17  H   HCR6  0   0.287  16.0383  28.2933   5.6662
 U7Z  H18  H   HCR6  0   0.276  16.6102  27.1948   3.5404

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
 U7Z  CAG  CAH  aromatic  1.388  0.020  1.388
 U7Z  CAG  CAI  aromatic  1.387  0.020  1.387
 U7Z  CAH  CAN  aromatic  1.387  0.020  1.387
 U7Z  CAI  CAU  aromatic  1.386  0.020  1.386
 U7Z  CAN  CAX  aromatic  1.390  0.020  1.390
 U7Z  CAU  CAX  aromatic  1.388  0.020  1.388
 U7Z  CAU  CL   single    1.734  0.020  1.734
 U7Z  CAX  CAT  single    1.501  0.020  1.501
 U7Z  CAQ  CAO  single    1.523  0.020  1.523
 U7Z  CAQ  NAZ  single    1.452  0.020  1.452
 U7Z  CAT  NAZ  single    1.345  0.020  1.345
 U7Z  CAT  OAC  double    1.220  0.020  1.220
 U7Z  CAO  NAY  single    1.453  0.020  1.453
 U7Z  NAZ  CAR  single    1.451  0.020  1.451
 U7Z  OAB  CAS  double    1.221  0.020  1.221
 U7Z  NAY  CAS  single    1.351  0.020  1.351
 U7Z  NAY  CAP  single    1.454  0.020  1.454
 U7Z  CAR  CAP  single    1.523  0.020  1.523
 U7Z  CAS  CAV  single    1.499  0.020  1.499
 U7Z  CAK  CAV  aromatic  1.389  0.020  1.389
 U7Z  CAK  CAM  aromatic  1.387  0.020  1.387
 U7Z  CAV  CAJ  aromatic  1.393  0.020  1.393
 U7Z  CAM  CAW  aromatic  1.385  0.020  1.385
 U7Z  CAJ  CAL  aromatic  1.382  0.020  1.382
 U7Z  CAW  CAL  aromatic  1.389  0.020  1.389
 U7Z  CAW  SBA  single    1.773  0.020  1.773
 U7Z  OAE  SBA  double    1.455  0.020  1.455
 U7Z  SBA  OAD  double    1.455  0.020  1.455
 U7Z  SBA  NAA  single    1.652  0.020  1.652
 U7Z  CAI  H1   single    0.930  0.020  1.080
 U7Z  CAG  H2   single    0.930  0.020  1.080
 U7Z  CAH  H3   single    0.930  0.020  1.080
 U7Z  CAN  H4   single    0.930  0.020  1.080
 U7Z  CAR  H5   single    0.970  0.020  1.090
 U7Z  CAR  H6   single    0.970  0.020  1.090
 U7Z  CAP  H7   single    0.970  0.020  1.090
 U7Z  CAP  H8   single    0.970  0.020  1.090
 U7Z  CAQ  H9   single    0.970  0.020  1.090
 U7Z  CAQ  H10  single    0.970  0.020  1.090
 U7Z  CAO  H11  single    0.970  0.020  1.090
 U7Z  CAO  H12  single    0.970  0.020  1.090
 U7Z  CAJ  H13  single    0.930  0.020  1.080
 U7Z  CAL  H14  single    0.930  0.020  1.080
 U7Z  NAA  H15  single    0.890  0.020  1.040
 U7Z  NAA  H16  single    0.890  0.020  1.040
 U7Z  CAM  H17  single    0.930  0.020  1.080
 U7Z  CAK  H18  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
 U7Z  CAX  CAU  CAI  121.46  3.000
 U7Z  CAX  CAU  CL   119.22  3.000
 U7Z  CAI  CAU  CL   119.31  3.000
 U7Z  H1   CAI  CAG  120.62  3.000
 U7Z  H1   CAI  CAU  120.28  3.000
 U7Z  CAG  CAI  CAU  119.10  3.000
 U7Z  H2   CAG  CAH  120.33  3.000
 U7Z  H2   CAG  CAI  119.38  3.000
 U7Z  CAH  CAG  CAI  120.29  3.000
 U7Z  H3   CAH  CAN  119.84  3.000
 U7Z  H3   CAH  CAG  120.23  3.000
 U7Z  CAN  CAH  CAG  119.93  3.000
 U7Z  H4   CAN  CAX  119.46  3.000
 U7Z  H4   CAN  CAH  120.03  3.000
 U7Z  CAX  CAN  CAH  120.51  3.000
 U7Z  CAT  CAX  CAN  120.25  3.000
 U7Z  CAT  CAX  CAU  120.86  3.000
 U7Z  CAN  CAX  CAU  118.71  3.000
 U7Z  NAZ  CAT  OAC  124.01  3.000
 U7Z  OAC  CAT  CAX  119.19  3.000
 U7Z  NAZ  CAT  CAX  116.80  3.000
 U7Z  CAQ  NAZ  CAR  113.37  3.000
 U7Z  CAR  NAZ  CAT  120.87  3.000
 U7Z  CAQ  NAZ  CAT  125.41  3.000
 U7Z  H6   CAR  H5   108.09  3.000
 U7Z  H6   CAR  CAP  109.56  3.000
 U7Z  H5   CAR  CAP  110.02  3.000
 U7Z  H6   CAR  NAZ  109.04  3.000
 U7Z  H5   CAR  NAZ  109.93  3.000
 U7Z  CAP  CAR  NAZ  110.17  3.000
 U7Z  H8   CAP  H7   107.81  3.000
 U7Z  H8   CAP  NAY  108.94  3.000
 U7Z  H7   CAP  NAY  111.19  3.000
 U7Z  H8   CAP  CAR  109.80  3.000
 U7Z  H7   CAP  CAR  109.02  3.000
 U7Z  NAY  CAP  CAR  110.04  3.000
 U7Z  H10  CAQ  H9   107.64  3.000
 U7Z  H10  CAQ  CAO  109.65  3.000
 U7Z  H9   CAQ  CAO  109.68  3.000
 U7Z  H10  CAQ  NAZ  108.91  3.000
 U7Z  H9   CAQ  NAZ  110.84  3.000
 U7Z  CAO  CAQ  NAZ  110.07  3.000
 U7Z  H12  CAO  H11  108.13  3.000
 U7Z  H12  CAO  NAY  108.23  3.000
 U7Z  H11  CAO  NAY  110.13  3.000
 U7Z  H12  CAO  CAQ  109.49  3.000
 U7Z  H11  CAO  CAQ  110.20  3.000
 U7Z  NAY  CAO  CAQ  110.60  3.000
 U7Z  CAS  NAY  CAO  120.31  3.000
 U7Z  CAS  NAY  CAP  124.65  3.000
 U7Z  CAO  NAY  CAP  112.52  3.000
 U7Z  CAV  CAS  OAB  119.28  3.000
 U7Z  CAV  CAS  NAY  116.95  3.000
 U7Z  OAB  CAS  NAY  123.74  3.000
 U7Z  CAK  CAV  CAJ  119.98  3.000
 U7Z  CAJ  CAV  CAS  120.91  3.000
 U7Z  CAK  CAV  CAS  118.99  3.000
 U7Z  H13  CAJ  CAL  119.52  3.000
 U7Z  H13  CAJ  CAV  120.27  3.000
 U7Z  CAL  CAJ  CAV  120.21  3.000
 U7Z  H14  CAL  CAW  121.08  3.000
 U7Z  H14  CAL  CAJ  119.85  3.000
 U7Z  CAW  CAL  CAJ  119.06  3.000
 U7Z  CAM  CAW  SBA  119.90  3.000
 U7Z  SBA  CAW  CAL  118.58  3.000
 U7Z  CAM  CAW  CAL  121.46  3.000
 U7Z  NAA  SBA  OAE  113.09  3.000
 U7Z  NAA  SBA  OAD  106.03  3.000
 U7Z  OAE  SBA  OAD  118.50  3.000
 U7Z  NAA  SBA  CAW  101.14  3.000
 U7Z  OAD  SBA  CAW  108.81  3.000
 U7Z  OAE  SBA  CAW  107.84  3.000
 U7Z  H16  NAA  H15  110.47  3.000
 U7Z  H16  NAA  SBA  112.86  3.000
 U7Z  H15  NAA  SBA  111.68  3.000
 U7Z  H17  CAM  CAK  119.99  3.000
 U7Z  H17  CAM  CAW  121.00  3.000
 U7Z  CAK  CAM  CAW  119.01  3.000
 U7Z  H18  CAK  CAM  119.48  3.000
 U7Z  H18  CAK  CAV  120.27  3.000
 U7Z  CAM  CAK  CAV  120.24  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
 U7Z  CONST_01  CAH  CAG  CAI  CAU    0.00   0.0  0
 U7Z  CONST_02  CAH  CAN  CAX  CAU    0.00   0.0  0
 U7Z  CONST_03  CAN  CAH  CAG  CAI    0.00   0.0  0
 U7Z  CONST_04  CAN  CAX  CAU  CAI    0.00   0.0  0
 U7Z  CONST_05  CAX  CAN  CAH  CAG    0.00   0.0  0
 U7Z  CONST_06  CAX  CAU  CAI  CAG    0.00   0.0  0
 U7Z  CONST_07  CAW  CAM  CAK  CAV    0.00   0.0  0
 U7Z  CONST_08  CAW  CAL  CAJ  CAV    0.00   0.0  0
 U7Z  CONST_09  CAM  CAK  CAV  CAJ    0.00   0.0  0
 U7Z  CONST_10  CAM  CAW  CAL  CAJ    0.00   0.0  0
 U7Z  CONST_11  CAK  CAV  CAJ  CAL    0.00   0.0  0
 U7Z  CONST_12  CAK  CAM  CAW  CAL    0.00   0.0  0
 U7Z  CONST_13  CAG  CAI  CAU  CL   180.00   0.0  0
 U7Z  CONST_14  CAN  CAX  CAU  CL   180.00   0.0  0
 U7Z  CONST_15  CAT  CAX  CAU  CAI  180.00   0.0  0
 U7Z  CONST_16  CAT  CAX  CAN  CAH  180.00   0.0  0
 U7Z  CONST_17  CAM  CAK  CAV  CAS  180.00   0.0  0
 U7Z  CONST_18  CAL  CAJ  CAV  CAS  180.00   0.0  0
 U7Z  CONST_19  SBA  CAW  CAL  CAJ  180.00   0.0  0
 U7Z  CONST_20  CAK  CAM  CAW  SBA  180.00   0.0  0
 U7Z  CONST_21  CAQ  NAZ  CAT  CAX    0.00   0.0  0
 U7Z  CONST_22  CAR  NAZ  CAT  CAX  180.00   0.0  0
 U7Z  CONST_24  CAV  CAS  NAY  CAO  180.00   0.0  0
 U7Z  CONST_25  H2   CAG  CAI  CAU  180.00   0.0  0
 U7Z  CONST_26  H4   CAN  CAX  CAU  180.00   0.0  0
 U7Z  CONST_27  H3   CAH  CAG  CAI  180.00   0.0  0
 U7Z  CONST_28  H1   CAI  CAG  CAH  180.00   0.0  0
 U7Z  CONST_29  H17  CAM  CAK  CAV  180.00   0.0  0
 U7Z  CONST_30  H14  CAL  CAJ  CAV  180.00   0.0  0
 U7Z  CONST_31  H18  CAK  CAV  CAJ  180.00   0.0  0
 U7Z  CONST_32  H13  CAJ  CAL  CAW  180.00   0.0  0
 U7Z  CONST_33  CAQ  NAZ  CAT  OAC  180.00   0.0  0
 U7Z  CONST_34  CAR  NAZ  CAT  OAC    0.00   0.0  0
 U7Z  CONST_36  OAB  CAS  NAY  CAO    0.00   0.0  0
 U7Z  Var_01    NAY  CAO  CAQ  NAZ   54.18  30.0  1
 U7Z  Var_02    NAY  CAP  CAR  NAZ  -55.13  30.0  1
 U7Z  Var_03    CAO  CAQ  NAZ  CAR  -55.42  30.0  1
 U7Z  Var_04    CAO  NAY  CAP  CAR   56.83  30.0  1
 U7Z  Var_05    CAQ  CAO  NAY  CAP  -56.55  30.0  1
 U7Z  Var_06    CAQ  NAZ  CAR  CAP   56.08  30.0  1
 U7Z  Var_07    NAZ  CAT  CAX  CAU  -95.15  30.0  2
 U7Z  Var_08    CAK  CAV  CAS  NAY  126.64  30.0  2
 U7Z  Var_09    OAE  SBA  CAW  CAL  173.47  30.0  2
 U7Z  Var_10    H15  NAA  SBA  CAW  159.45  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
 U7Z  plan-1  CL   0.020
 U7Z  plan-1  CAU  0.020
 U7Z  plan-1  CAI  0.020
 U7Z  plan-1  CAG  0.020
 U7Z  plan-1  CAH  0.020
 U7Z  plan-1  CAN  0.020
 U7Z  plan-1  CAX  0.020
 U7Z  plan-1  CAT  0.020
 U7Z  plan-1  H1   0.020
 U7Z  plan-1  H2   0.020
 U7Z  plan-1  H3   0.020
 U7Z  plan-1  H4   0.020
 U7Z  plan-2  CAS  0.020
 U7Z  plan-2  CAV  0.020
 U7Z  plan-2  CAJ  0.020
 U7Z  plan-2  CAL  0.020
 U7Z  plan-2  CAW  0.020
 U7Z  plan-2  SBA  0.020
 U7Z  plan-2  CAM  0.020
 U7Z  plan-2  CAK  0.020
 U7Z  plan-2  H13  0.020
 U7Z  plan-2  H14  0.020
 U7Z  plan-2  H17  0.020
 U7Z  plan-2  H18  0.020
 U7Z  plan-3  CAP  0.020
 U7Z  plan-3  CAO  0.020
 U7Z  plan-3  NAY  0.020
 U7Z  plan-3  CAS  0.020
 U7Z  plan-3  OAB  0.020
 U7Z  plan-3  CAV  0.020
 U7Z  plan-4  CAX  0.020
 U7Z  plan-4  CAT  0.020
 U7Z  plan-4  OAC  0.020
 U7Z  plan-4  NAZ  0.020
 U7Z  plan-4  CAR  0.020
 U7Z  plan-4  CAQ  0.020

