# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 00:50:43 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: 4-{[(4-methylpiperazin-1-yl)carbamothioyl]amino}benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)NC(=S)Nc2ccc(cc2)[S](N)(=O)=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
 MPX  MPX  4-{[(4-methylpiperazin-1-yl)carbamothioyl]amino}benzenesulfonamide  ligand  40  21  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MPX
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
 MPX  C1    C  CR6   0  -0.219  -1.8286   0.3541   0.2630
 MPX  C2    C  CR16  0  -0.239  -1.3736  -0.2631  -0.8935
 MPX  C3    C  CR16  0  -0.250  -0.3675  -1.2089  -0.8025
 MPX  C4    C  CR6   0   0.360   0.1920  -1.5118   0.4327
 MPX  C5    C  CR16  0  -0.275  -0.2974  -0.9148   1.5891
 MPX  C6    C  CR16  0  -0.216  -1.3092   0.0230   1.5078
 MPX  N10   N  NH1   0  -0.699   1.1992  -2.4971   0.5450
 MPX  C16   C  C     0   0.351   2.3830  -2.5658  -0.0929
 MPX  S25   S  S1    0  -0.427   3.2211  -4.0200  -0.1890
 MPX  N17   N  NH1   0  -0.430   2.9015  -1.4530  -0.6335
 MPX  N18   N  NT    0  -0.308   2.4531  -0.1975  -0.2840
 MPX  C23   C  CH2   0  -0.281   2.3173   0.6777  -1.4325
 MPX  C22   C  CH2   0  -0.291   1.6880   1.9851  -0.9917
 MPX  N21   N  NT    0  -0.412   2.4640   2.6079   0.0609
 MPX  C24   C  CH3   0  -0.521   1.8957   3.8788   0.4484
 MPX  C20   C  CH2   0  -0.290   2.5853   1.7115   1.1929
 MPX  C19   C  CH2   0  -0.285   3.2406   0.4078   0.7784
 MPX  S7    S  S     0   1.361  -3.0934   1.5827   0.1683
 MPX  N15   N  NC2   0  -0.886  -2.2149   2.9549   0.4566
 MPX  O14   O  OS    0  -0.651  -3.6589   1.5450  -1.1738
 MPX  O13   O  OS    0  -0.666  -3.9964   1.4474   1.3020
 MPX  H2    H  HCR6  0   0.286  -1.7952  -0.0212  -1.8592
 MPX  H3    H  HCR6  0   0.286  -0.0182  -1.7091  -1.6964
 MPX  H5    H  HCR6  0   0.281   0.1299  -1.1704   2.5495
 MPX  H6    H  HCR6  0   0.288  -1.6740   0.4972   2.4090
 MPX  H10   H  HNH1  0   0.417   0.9480  -3.3374   1.0446
 MPX  H17   H  HNH1  0   0.394   3.8271  -1.5503  -1.0396
 MPX  H231  H  HCH2  0   0.251   1.6775   0.1961  -2.1726
 MPX  H232  H  HCH2  0   0.220   3.2915   0.8757  -1.9055
 MPX  H221  H  HCH2  0   0.199   0.6522   1.7868  -0.6660
 MPX  H222  H  HCH2  0   0.244   1.6352   2.6605  -1.8485
 MPX  H241  H  HCH3  0   0.189   0.8674   3.7929   0.8351
 MPX  H242  H  HCH3  0   0.236   2.5053   4.3405   1.2261
 MPX  H243  H  HCH3  0   0.236   1.8740   4.5558  -0.4066
 MPX  H201  H  HCH2  0   0.244   3.1977   2.1848   1.9636
 MPX  H202  H  HCH2  0   0.203   1.6032   1.4883   1.6441
 MPX  H191  H  HCH2  0   0.252   3.2642  -0.2720   1.6314
 MPX  H192  H  HCH2  0   0.216   4.2777   0.5917   0.4598
 MPX  H151  H  HNC2  0   0.411  -1.6279   3.2149  -0.3297
 MPX  H152  H  HNC2  0   0.420  -2.8172   3.7331   0.7107

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
 MPX  C1   C2    aromatic  1.387  0.020  1.387
 MPX  C1   C6    aromatic  1.389  0.020  1.389
 MPX  C1   S7    single    1.766  0.020  1.766
 MPX  C2   C3    aromatic  1.384  0.020  1.384
 MPX  C2   H2    single    0.930  0.020  1.080
 MPX  C3   C4    aromatic  1.389  0.020  1.389
 MPX  C3   H3    single    0.930  0.020  1.080
 MPX  C4   C5    aromatic  1.390  0.020  1.390
 MPX  C4   N10   single    1.413  0.020  1.413
 MPX  C5   C6    aromatic  1.382  0.020  1.382
 MPX  C5   H5    single    0.930  0.020  1.080
 MPX  C6   H6    single    0.930  0.020  1.080
 MPX  N10  C16   single    1.347  0.020  1.347
 MPX  N10  H10   single    0.860  0.020  1.020
 MPX  C16  S25   double    1.681  0.020  1.681
 MPX  C16  N17   single    1.341  0.020  1.341
 MPX  N17  N18   single    1.378  0.020  1.378
 MPX  N17  H17   single    0.890  0.020  1.040
 MPX  N18  C23   single    1.450  0.020  1.450
 MPX  N18  C19   single    1.454  0.020  1.454
 MPX  C23  C22   single    1.516  0.020  1.516
 MPX  C23  H231  single    0.970  0.020  1.090
 MPX  C23  H232  single    0.970  0.020  1.090
 MPX  C22  N21   single    1.448  0.020  1.448
 MPX  C22  H221  single    0.970  0.020  1.090
 MPX  C22  H222  single    0.970  0.020  1.090
 MPX  N21  C24   single    1.445  0.020  1.445
 MPX  N21  C20   single    1.449  0.020  1.449
 MPX  C24  H241  single    0.970  0.020  1.090
 MPX  C24  H242  single    0.970  0.020  1.090
 MPX  C24  H243  single    0.970  0.020  1.090
 MPX  C20  C19   single    1.517  0.020  1.517
 MPX  C20  H201  single    0.970  0.020  1.090
 MPX  C20  H202  single    0.970  0.020  1.090
 MPX  C19  H191  single    0.970  0.020  1.090
 MPX  C19  H192  single    0.970  0.020  1.090
 MPX  S7   N15   single    1.655  0.020  1.655
 MPX  S7   O14   double    1.457  0.020  1.457
 MPX  S7   O13   double    1.456  0.020  1.456
 MPX  N15  H151  single    0.890  0.020  1.040
 MPX  N15  H152  single    0.890  0.020  1.040

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
 MPX  S7    C1   C6    118.80  3.000
 MPX  S7    C1   C2    119.98  3.000
 MPX  C6    C1   C2    121.22  3.000
 MPX  H2    C2   C3    119.68  3.000
 MPX  H2    C2   C1    121.14  3.000
 MPX  C3    C2   C1    119.18  3.000
 MPX  H3    C3   C4    120.23  3.000
 MPX  H3    C3   C2    119.75  3.000
 MPX  C4    C3   C2    120.02  3.000
 MPX  N10   C4   C5    118.95  3.000
 MPX  N10   C4   C3    120.64  3.000
 MPX  C5    C4   C3    120.26  3.000
 MPX  H5    C5   C6    120.12  3.000
 MPX  H5    C5   C4    119.86  3.000
 MPX  C6    C5   C4    120.01  3.000
 MPX  H6    C6   C5    119.70  3.000
 MPX  H6    C6   C1    121.07  3.000
 MPX  C5    C6   C1    119.23  3.000
 MPX  H10   N10  C16   114.26  3.000
 MPX  H10   N10  C4    116.25  3.000
 MPX  C16   N10  C4    128.64  3.000
 MPX  N17   C16  S25   120.12  3.000
 MPX  N17   C16  N10   119.24  3.000
 MPX  S25   C16  N10   120.63  3.000
 MPX  H17   N17  N18   119.03  3.000
 MPX  H17   N17  C16   115.72  3.000
 MPX  N18   N17  C16   121.85  3.000
 MPX  C19   N18  C23   112.21  3.000
 MPX  C19   N18  N17   112.84  3.000
 MPX  C23   N18  N17   112.29  3.000
 MPX  H232  C23  H231  107.88  3.000
 MPX  H232  C23  C22   109.70  3.000
 MPX  H231  C23  C22   109.54  3.000
 MPX  H232  C23  N18   111.46  3.000
 MPX  H231  C23  N18   109.02  3.000
 MPX  C22   C23  N18   109.20  3.000
 MPX  H222  C22  H221  107.29  3.000
 MPX  H222  C22  N21   109.27  3.000
 MPX  H221  C22  N21   111.44  3.000
 MPX  H222  C22  C23   108.98  3.000
 MPX  H221  C22  C23   108.68  3.000
 MPX  N21   C22  C23   111.08  3.000
 MPX  C20   N21  C24   111.56  3.000
 MPX  C20   N21  C22   110.28  3.000
 MPX  C24   N21  C22   111.25  3.000
 MPX  H243  C24  H242  107.90  3.000
 MPX  H243  C24  H241  107.76  3.000
 MPX  H242  C24  H241  107.71  3.000
 MPX  H243  C24  N21   110.09  3.000
 MPX  H242  C24  N21   110.10  3.000
 MPX  H241  C24  N21   113.11  3.000
 MPX  H202  C20  H201  107.35  3.000
 MPX  H202  C20  C19   108.80  3.000
 MPX  H201  C20  C19   108.85  3.000
 MPX  H202  C20  N21   111.72  3.000
 MPX  H201  C20  N21   109.28  3.000
 MPX  C19   C20  N21   110.75  3.000
 MPX  H192  C19  H191  108.06  3.000
 MPX  H192  C19  C20   110.03  3.000
 MPX  H191  C19  C20   109.34  3.000
 MPX  H192  C19  N18   111.62  3.000
 MPX  H191  C19  N18   108.88  3.000
 MPX  C20   C19  N18   108.87  3.000
 MPX  O13   S7   O14   118.31  3.000
 MPX  O13   S7   N15   105.71  3.000
 MPX  O14   S7   N15   112.84  3.000
 MPX  O13   S7   C1    109.75  3.000
 MPX  O14   S7   C1    108.02  3.000
 MPX  N15   S7   C1    100.80  3.000
 MPX  H152  N15  H151  109.89  3.000
 MPX  H152  N15  S7    111.34  3.000
 MPX  H151  N15  S7    112.61  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
 MPX  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 MPX  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 MPX  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 MPX  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 MPX  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 MPX  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 MPX  CONST_07  N10   C4   C3   C2    180.00   0.0  0
 MPX  CONST_08  S7    C1   C2   C3    180.00   0.0  0
 MPX  CONST_09  S7    C1   C6   C5    180.00   0.0  0
 MPX  CONST_10  N10   C4   C5   C6    180.00   0.0  0
 MPX  CONST_11  H3    C3   C2   C1    180.00   0.0  0
 MPX  CONST_12  H5    C5   C6   C1    180.00   0.0  0
 MPX  CONST_13  H6    C6   C1   C2    180.00   0.0  0
 MPX  CONST_14  H2    C2   C3   C4    180.00   0.0  0
 MPX  CONST_22  H17   N17  C16  N10   180.00   0.0  0
 MPX  Var_01    N21   C22  C23  N18    56.65  30.0  1
 MPX  Var_02    N21   C20  C19  N18   -57.67  30.0  1
 MPX  Var_03    C20   C19  N18  C23    57.94  30.0  1
 MPX  Var_04    C20   N21  C22  C23   -57.86  30.0  1
 MPX  Var_05    C19   N18  C23  C22   -57.42  30.0  1
 MPX  Var_06    C19   C20  N21  C22    58.40  30.0  1
 MPX  Var_07    N15   S7   C1   C2   -106.83  30.0  2
 MPX  Var_08    C23   N18  N17  C16  -137.92  30.0  2
 MPX  Var_09    H241  C24  N21  C22    60.62  30.0  3
 MPX  Var_10    H151  N15  S7   C1     72.91  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
 MPX  plan-1  C1   0.020
 MPX  plan-1  C2   0.020
 MPX  plan-1  C3   0.020
 MPX  plan-1  C4   0.020
 MPX  plan-1  C5   0.020
 MPX  plan-1  C6   0.020
 MPX  plan-1  N10  0.020
 MPX  plan-1  S7   0.020
 MPX  plan-1  H2   0.020
 MPX  plan-1  H3   0.020
 MPX  plan-1  H5   0.020
 MPX  plan-1  H6   0.020
 MPX  plan-2  C4   0.020
 MPX  plan-2  N10  0.020
 MPX  plan-2  C16  0.020
 MPX  plan-2  S25  0.020
 MPX  plan-2  N17  0.020
 MPX  plan-2  N18  0.020
 MPX  plan-2  H10  0.020
 MPX  plan-2  H17  0.020

