# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 01:29:01 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=NN(C(=O)C1)c2cccc(c2)[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
 MSY  MSY  3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonamide  ligand  28  17  .  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_MSY
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
 MSY  N     N  NC2   0  -0.888   3.2398  -1.0335   1.4699
 MSY  S     S  S     0   1.363   3.0107  -0.7141  -0.1347
 MSY  O1    O  OS    0  -0.649   4.1370  -0.0182  -0.7417
 MSY  O2    O  OS    0  -0.663   2.5723  -1.9672  -0.7319
 MSY  CA1   C  CR6   0  -0.190   1.6521   0.4226  -0.0599
 MSY  CA2   C  CR16  0  -0.298   0.3673  -0.0927  -0.0357
 MSY  CA3   C  CR6   0   0.395  -0.7160   0.7833   0.0233
 MSY  CA4   C  CR16  0  -0.308  -0.4754   2.1599   0.0720
 MSY  CA5   C  CR16  0  -0.232   0.8234   2.6408   0.0461
 MSY  CA6   C  CR16  0  -0.254   1.9096   1.7834  -0.0283
 MSY  NB1   N  NR5   0  -0.499  -2.0111   0.2561   0.0277
 MSY  NB2   N  N     0  -0.232  -2.1541  -1.1200   0.0406
 MSY  CP3   C  CR5   0   0.310  -3.3960  -1.4031   0.0057
 MSY  CP4   C  CH2   0  -0.695  -4.2505  -0.1879  -0.0350
 MSY  CP5   C  CR5   0   0.566  -3.2221   0.9119  -0.0227
 MSY  OPY   O  O     0  -0.439  -3.4020   2.1080  -0.0515
 MSY  HN    H  HNC2  0   0.416   3.6489  -0.2509   1.9708
 MSY  HNA   H  HNC2  0   0.421   3.8082  -1.8659   1.6018
 MSY  HA2   H  HCR6  0   0.301   0.2036  -1.1593  -0.0690
 MSY  HA4   H  HCR6  0   0.299  -1.2889   2.8634   0.1256
 MSY  HA5   H  HCR6  0   0.277   0.9858   3.7095   0.0794
 MSY  HA6   H  HCR6  0   0.285   2.9177   2.1716  -0.0601
 MSY  HME   H  HCH3  0   0.263  -3.0819  -3.5097   0.0624
 MSY  HMEA  H  HCH3  0   0.263  -4.5742  -2.9570   0.8458
 MSY  HMEB  H  HCH3  0   0.264  -4.4730  -2.9879  -0.9044
 MSY  HP4   H  HCH2  0   0.328  -4.8754  -0.1376  -0.9304
 MSY  HP4A  H  HCH2  0   0.328  -4.9204  -0.1134   0.8256
 MSY  CME   C  CH3   0  -0.730  -3.8997  -2.7951   0.0037

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
 MSY  S    N     single    1.652  0.020  1.652
 MSY  N    HN    single    0.890  0.020  1.040
 MSY  N    HNA   single    0.890  0.020  1.040
 MSY  O2   S     double    1.456  0.020  1.456
 MSY  CA1  S     single    1.773  0.020  1.773
 MSY  S    O1    double    1.456  0.020  1.456
 MSY  CA2  CA1   aromatic  1.384  0.020  1.384
 MSY  CA1  CA6   aromatic  1.385  0.020  1.385
 MSY  CA3  CA2   aromatic  1.394  0.020  1.394
 MSY  CA2  HA2   single    0.930  0.020  1.080
 MSY  NB1  CA3   single    1.398  0.020  1.398
 MSY  CA3  CA4   aromatic  1.398  0.020  1.398
 MSY  CA4  CA5   aromatic  1.385  0.020  1.385
 MSY  CA4  HA4   single    0.930  0.020  1.080
 MSY  CA5  CA6   aromatic  1.386  0.020  1.386
 MSY  CA5  HA5   single    0.930  0.020  1.080
 MSY  CA6  HA6   single    0.930  0.020  1.080
 MSY  CP5  NB1   single    1.378  0.020  1.378
 MSY  NB2  NB1   single    1.384  0.020  1.384
 MSY  CP3  NB2   double    1.274  0.020  1.274
 MSY  CME  CP3   single    1.480  0.020  1.480
 MSY  CME  HME   single    0.970  0.020  1.090
 MSY  CME  HMEA  single    0.970  0.020  1.090
 MSY  CME  HMEB  single    0.970  0.020  1.090
 MSY  CP4  CP3   single    1.486  0.020  1.486
 MSY  CP4  CP5   single    1.506  0.020  1.506
 MSY  CP4  HP4   single    0.970  0.020  1.090
 MSY  CP4  HP4A  single    0.970  0.020  1.090
 MSY  CP5  OPY   double    1.210  0.020  1.210

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
 MSY  HNA   N    HN    109.99  3.000
 MSY  HNA   N    S     111.22  3.000
 MSY  HN    N    S     112.71  3.000
 MSY  CA1   S    O2    109.78  3.000
 MSY  CA1   S    O1    107.69  3.000
 MSY  O2    S    O1    118.25  3.000
 MSY  O1    S    N     112.95  3.000
 MSY  CA1   S    N     100.91  3.000
 MSY  O2    S    N     105.89  3.000
 MSY  CA6   CA1  CA2   122.53  3.000
 MSY  CA6   CA1  S     119.23  3.000
 MSY  CA2   CA1  S     118.24  3.000
 MSY  HA2   CA2  CA3   120.28  3.000
 MSY  HA2   CA2  CA1   120.52  3.000
 MSY  CA3   CA2  CA1   119.20  3.000
 MSY  NB1   CA3  CA4   122.04  3.000
 MSY  CA4   CA3  CA2   119.10  3.000
 MSY  NB1   CA3  CA2   118.86  3.000
 MSY  HA4   CA4  CA5   118.84  3.000
 MSY  HA4   CA4  CA3   120.99  3.000
 MSY  CA5   CA4  CA3   120.16  3.000
 MSY  HA5   CA5  CA6   119.70  3.000
 MSY  HA5   CA5  CA4   118.90  3.000
 MSY  CA6   CA5  CA4   121.40  3.000
 MSY  HA6   CA6  CA5   120.69  3.000
 MSY  HA6   CA6  CA1   121.71  3.000
 MSY  CA5   CA6  CA1   117.60  3.000
 MSY  CP5   NB1  NB2   112.51  3.000
 MSY  NB2   NB1  CA3   118.09  3.000
 MSY  CP5   NB1  CA3   129.37  3.000
 MSY  CP3   NB2  NB1   108.75  3.000
 MSY  CP4   CP3  CME   124.98  3.000
 MSY  CP4   CP3  NB2   112.30  3.000
 MSY  CME   CP3  NB2   122.72  3.000
 MSY  HP4A  CP4  HP4   106.94  3.000
 MSY  HP4A  CP4  CP5   111.25  3.000
 MSY  HP4   CP4  CP5   111.32  3.000
 MSY  HP4A  CP4  CP3   112.74  3.000
 MSY  HP4   CP4  CP3   112.88  3.000
 MSY  CP5   CP4  CP3   101.79  3.000
 MSY  OPY   CP5  CP4   128.34  3.000
 MSY  OPY   CP5  NB1   127.01  3.000
 MSY  CP4   CP5  NB1   104.65  3.000
 MSY  HMEB  CME  HMEA  106.94  3.000
 MSY  HMEB  CME  HME   108.90  3.000
 MSY  HMEA  CME  HME   109.01  3.000
 MSY  HMEB  CME  CP3   110.25  3.000
 MSY  HMEA  CME  CP3   110.42  3.000
 MSY  HME   CME  CP3   111.22  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
 MSY  CONST_01  CA4  CA3  CA2  CA1     0.00   0.0  0
 MSY  CONST_02  CA4  CA5  CA6  CA1     0.00   0.0  0
 MSY  CONST_03  CA5  CA6  CA1  CA2     0.00   0.0  0
 MSY  CONST_04  CA5  CA4  CA3  CA2     0.00   0.0  0
 MSY  CONST_05  CA6  CA1  CA2  CA3     0.00   0.0  0
 MSY  CONST_06  CA6  CA5  CA4  CA3     0.00   0.0  0
 MSY  CONST_07  NB1  CA3  CA2  CA1   180.00   0.0  0
 MSY  CONST_08  NB1  CA3  CA4  CA5   180.00   0.0  0
 MSY  CONST_09  CP4  CP5  NB1  CA3   180.00   0.0  0
 MSY  CONST_10  CP4  CP5  NB1  NB2     0.00   0.0  0
 MSY  CONST_11  CA3  CA2  CA1  S     180.00   0.0  0
 MSY  CONST_12  CA5  CA6  CA1  S     180.00   0.0  0
 MSY  CONST_13  OPY  CP5  NB1  CA3     0.00   0.0  0
 MSY  CONST_14  OPY  CP5  NB1  NB2   180.00   0.0  0
 MSY  CONST_15  HA5  CA5  CA6  CA1   180.00   0.0  0
 MSY  CONST_16  HA6  CA6  CA1  CA2   180.00   0.0  0
 MSY  CONST_17  HA4  CA4  CA3  CA2   180.00   0.0  0
 MSY  CONST_18  HA2  CA2  CA3  CA4   180.00   0.0  0
 MSY  Var_01    CP5  NB1  CA3  CA2  -174.47  30.0  2
 MSY  Var_02    CP3  CP4  CP5  NB1    -0.34  30.0  1
 MSY  Var_03    CP4  CP3  NB2  NB1    -0.05  30.0  1
 MSY  Var_04    CP5  CP4  CP3  NB2     0.25  30.0  1
 MSY  Var_05    CA2  CA1  S    N     -86.70  30.0  3
 MSY  Var_06    HME  CME  CP3  NB2     1.53  30.0  3
 MSY  Var_07    HN   N    S    CA1   -72.04  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
 MSY  plan-1  S    0.020
 MSY  plan-1  CA1  0.020
 MSY  plan-1  CA2  0.020
 MSY  plan-1  CA3  0.020
 MSY  plan-1  CA4  0.020
 MSY  plan-1  CA5  0.020
 MSY  plan-1  CA6  0.020
 MSY  plan-1  NB1  0.020
 MSY  plan-1  HA2  0.020
 MSY  plan-1  HA4  0.020
 MSY  plan-1  HA5  0.020
 MSY  plan-1  HA6  0.020
 MSY  plan-2  CA3  0.020
 MSY  plan-2  NB1  0.020
 MSY  plan-2  NB2  0.020
 MSY  plan-2  CP4  0.020
 MSY  plan-2  CP5  0.020
 MSY  plan-2  OPY  0.020

