# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 10:55:56 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: 2-[methyl(phenyl)amino]-~{N}-(4-sulfamoylphenyl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(CC(=O)Nc1ccc(cc1)[S](N)(=O)=O)c2ccccc2
#
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
 9DH  9DH  2-[methyl(phenyl)amino]-~{N}-(4-sulfamoylphenyl)ethanamide  ligand  39  22  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9DH
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
 9DH  CAH  C  CR16  0  -0.340  -1.7417  -0.7217   1.5848
 9DH  CAI  C  CR16  0  -0.223  -3.0612  -0.3516   1.4159
 9DH  CAJ  C  CR6   0  -0.231  -3.4949   0.0663   0.1661
 9DH  SAM  S  S     0   1.360  -5.1767   0.5296  -0.0849
 9DH  OAN  O  OS    0  -0.669  -5.6421   0.0171  -1.3662
 9DH  OAO  O  OS    0  -0.654  -5.9250   0.1708   1.1133
 9DH  NAP  N  NC2   0  -0.886  -5.0316   2.1639  -0.2873
 9DH  CAK  C  CR16  0  -0.202  -2.6140   0.1087  -0.9063
 9DH  CAL  C  CR16  0  -0.307  -1.2920  -0.2593  -0.7406
 9DH  CAG  C  CR6   0   0.401  -0.8416  -0.6812   0.5157
 9DH  NAF  N  NH1   0  -0.745   0.4638  -1.0754   0.7820
 9DH  C    C  C     0   0.539   1.5383  -1.1321  -0.0521
 9DH  O    O  O     0  -0.437   1.5336  -0.7793  -1.2118
 9DH  CA   C  CH2   0  -0.495   2.7794  -1.7321   0.6061
 9DH  N    N  NT    0  -0.488   3.9859  -1.4393  -0.0996
 9DH  CAA  C  CH3   0  -0.538   4.4029  -2.3524  -1.1399
 9DH  CAQ  C  CR6   0   0.397   4.4884  -0.1564  -0.0816
 9DH  CAR  C  CR16  0  -0.347   3.9692   0.8330   0.7729
 9DH  CAS  C  CR16  0  -0.240   4.5148   2.1066   0.8041
 9DH  CAT  C  CR16  0  -0.299   5.5841   2.4536  -0.0103
 9DH  CAU  C  CR16  0  -0.238   6.0960   1.4888  -0.8666
 9DH  CAV  C  CR16  0  -0.364   5.5630   0.2100  -0.9106
 9DH  H1   H  HCR6  0   0.286  -1.4048  -1.0472   2.5613
 9DH  H2   H  HCR6  0   0.287  -3.7378  -0.3922   2.2581
 9DH  H3   H  HNC2  0   0.418  -5.8705   2.5612  -0.7010
 9DH  H4   H  HNC2  0   0.414  -4.8096   2.6467   0.5775
 9DH  H5   H  HCR6  0   0.287  -2.9472   0.4310  -1.8838
 9DH  H6   H  HCR6  0   0.296  -0.6266  -0.2173  -1.5860
 9DH  H7   H  HNH1  0   0.424   0.6299  -1.3720   1.7329
 9DH  H8   H  HCH2  0   0.284   2.8462  -1.4293   1.6552
 9DH  H9   H  HCH2  0   0.319   2.6377  -2.8154   0.6332
 9DH  H10  H  HCH3  0   0.231   4.1816  -1.9796  -2.1444
 9DH  H11  H  HCH3  0   0.239   5.4731  -2.5598  -1.0830
 9DH  H12  H  HCH3  0   0.257   3.8849  -3.2994  -1.0134
 9DH  H13  H  HCR6  0   0.255   3.1316   0.6317   1.4270
 9DH  H14  H  HCR6  0   0.251   4.0858   2.8372   1.4782
 9DH  H15  H  HCR6  0   0.245   6.0020   3.4509   0.0172
 9DH  H16  H  HCR6  0   0.251   6.9260   1.7283  -1.5198
 9DH  H17  H  HCR6  0   0.265   5.9964  -0.4999  -1.6005

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
 9DH  CAA  N    single    1.446  0.020  1.446
 9DH  CA   N    single    1.428  0.020  1.428
 9DH  CA   C    single    1.528  0.020  1.528
 9DH  N    CAQ  single    1.378  0.020  1.378
 9DH  O    C    double    1.212  0.020  1.212
 9DH  C    NAF  single    1.361  0.020  1.361
 9DH  CAR  CAQ  aromatic  1.407  0.020  1.407
 9DH  CAR  CAS  aromatic  1.386  0.020  1.386
 9DH  CAQ  CAV  aromatic  1.406  0.020  1.406
 9DH  NAF  CAG  single    1.389  0.020  1.389
 9DH  CAS  CAT  aromatic  1.388  0.020  1.388
 9DH  CAV  CAU  aromatic  1.386  0.020  1.386
 9DH  CAG  CAH  aromatic  1.398  0.020  1.398
 9DH  CAG  CAL  aromatic  1.400  0.020  1.400
 9DH  CAH  CAI  aromatic  1.381  0.020  1.381
 9DH  CAL  CAK  aromatic  1.382  0.020  1.382
 9DH  CAT  CAU  aromatic  1.388  0.020  1.388
 9DH  CAI  CAJ  aromatic  1.387  0.020  1.387
 9DH  CAK  CAJ  aromatic  1.388  0.020  1.388
 9DH  CAJ  SAM  single    1.762  0.020  1.762
 9DH  NAP  SAM  single    1.653  0.020  1.653
 9DH  OAO  SAM  double    1.457  0.020  1.457
 9DH  SAM  OAN  double    1.456  0.020  1.456
 9DH  CAH  H1   single    0.930  0.020  1.080
 9DH  CAI  H2   single    0.930  0.020  1.080
 9DH  NAP  H3   single    0.890  0.020  1.040
 9DH  NAP  H4   single    0.890  0.020  1.040
 9DH  CAK  H5   single    0.930  0.020  1.080
 9DH  CAL  H6   single    0.930  0.020  1.080
 9DH  NAF  H7   single    0.860  0.020  1.020
 9DH  CA   H8   single    0.970  0.020  1.090
 9DH  CA   H9   single    0.970  0.020  1.090
 9DH  CAA  H10  single    0.970  0.020  1.090
 9DH  CAA  H11  single    0.970  0.020  1.090
 9DH  CAA  H12  single    0.970  0.020  1.090
 9DH  CAR  H13  single    0.930  0.020  1.080
 9DH  CAS  H14  single    0.930  0.020  1.080
 9DH  CAT  H15  single    0.930  0.020  1.080
 9DH  CAU  H16  single    0.930  0.020  1.080
 9DH  CAV  H17  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
 9DH  H1   CAH  CAG  119.86  3.000
 9DH  H1   CAH  CAI  119.22  3.000
 9DH  CAG  CAH  CAI  120.93  3.000
 9DH  H2   CAI  CAJ  121.17  3.000
 9DH  H2   CAI  CAH  119.52  3.000
 9DH  CAJ  CAI  CAH  119.32  3.000
 9DH  CAK  CAJ  SAM  119.17  3.000
 9DH  SAM  CAJ  CAI  120.38  3.000
 9DH  CAK  CAJ  CAI  120.45  3.000
 9DH  NAP  SAM  OAO  112.90  3.000
 9DH  OAO  SAM  OAN  118.20  3.000
 9DH  NAP  SAM  OAN  105.56  3.000
 9DH  OAN  SAM  CAJ  109.74  3.000
 9DH  OAO  SAM  CAJ  107.95  3.000
 9DH  NAP  SAM  CAJ  101.16  3.000
 9DH  H4   NAP  H3   109.97  3.000
 9DH  H4   NAP  SAM  112.65  3.000
 9DH  H3   NAP  SAM  111.34  3.000
 9DH  H5   CAK  CAL  118.83  3.000
 9DH  H5   CAK  CAJ  120.77  3.000
 9DH  CAL  CAK  CAJ  120.40  3.000
 9DH  H6   CAL  CAG  121.17  3.000
 9DH  H6   CAL  CAK  119.12  3.000
 9DH  CAG  CAL  CAK  119.71  3.000
 9DH  NAF  CAG  CAL  124.05  3.000
 9DH  CAL  CAG  CAH  119.20  3.000
 9DH  NAF  CAG  CAH  116.75  3.000
 9DH  H7   NAF  C    115.77  3.000
 9DH  H7   NAF  CAG  114.73  3.000
 9DH  C    NAF  CAG  129.49  3.000
 9DH  CA   C    O    121.99  3.000
 9DH  O    C    NAF  124.81  3.000
 9DH  CA   C    NAF  113.18  3.000
 9DH  H9   CA   H8   104.99  3.000
 9DH  H9   CA   N    108.96  3.000
 9DH  H8   CA   N    111.45  3.000
 9DH  H9   CA   C    107.14  3.000
 9DH  H8   CA   C    110.74  3.000
 9DH  N    CA   C    113.13  3.000
 9DH  CAQ  N    CAA  119.49  3.000
 9DH  CAQ  N    CA   119.50  3.000
 9DH  CAA  N    CA   118.03  3.000
 9DH  H12  CAA  H11  107.19  3.000
 9DH  H12  CAA  H10  107.90  3.000
 9DH  H11  CAA  H10  108.11  3.000
 9DH  H12  CAA  N    109.21  3.000
 9DH  H11  CAA  N    111.43  3.000
 9DH  H10  CAA  N    112.78  3.000
 9DH  CAV  CAQ  CAR  117.20  3.000
 9DH  CAV  CAQ  N    120.91  3.000
 9DH  CAR  CAQ  N    121.89  3.000
 9DH  H13  CAR  CAS  117.54  3.000
 9DH  H13  CAR  CAQ  121.48  3.000
 9DH  CAS  CAR  CAQ  120.98  3.000
 9DH  H14  CAS  CAT  120.11  3.000
 9DH  H14  CAS  CAR  118.56  3.000
 9DH  CAT  CAS  CAR  121.32  3.000
 9DH  H15  CAT  CAU  120.94  3.000
 9DH  H15  CAT  CAS  120.88  3.000
 9DH  CAU  CAT  CAS  118.18  3.000
 9DH  H16  CAU  CAV  118.65  3.000
 9DH  H16  CAU  CAT  120.08  3.000
 9DH  CAV  CAU  CAT  121.27  3.000
 9DH  H17  CAV  CAU  118.17  3.000
 9DH  H17  CAV  CAQ  120.79  3.000
 9DH  CAU  CAV  CAQ  121.04  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
 9DH  CONST_01  CAK  CAL  CAG  CAH     0.00   0.0  0
 9DH  CONST_02  CAK  CAJ  CAI  CAH     0.00   0.0  0
 9DH  CONST_03  CAL  CAG  CAH  CAI     0.00   0.0  0
 9DH  CONST_04  CAL  CAK  CAJ  CAI     0.00   0.0  0
 9DH  CONST_05  CAG  CAH  CAI  CAJ     0.00   0.0  0
 9DH  CONST_06  CAG  CAL  CAK  CAJ     0.00   0.0  0
 9DH  CONST_07  CAT  CAS  CAR  CAQ     0.00   0.0  0
 9DH  CONST_08  CAT  CAU  CAV  CAQ     0.00   0.0  0
 9DH  CONST_09  CAU  CAV  CAQ  CAR     0.00   0.0  0
 9DH  CONST_10  CAU  CAT  CAS  CAR     0.00   0.0  0
 9DH  CONST_11  CAV  CAQ  CAR  CAS     0.00   0.0  0
 9DH  CONST_12  CAV  CAU  CAT  CAS     0.00   0.0  0
 9DH  CONST_13  SAM  CAJ  CAI  CAH   180.00   0.0  0
 9DH  CONST_14  NAF  CAG  CAH  CAI   180.00   0.0  0
 9DH  CONST_15  CAL  CAK  CAJ  SAM   180.00   0.0  0
 9DH  CONST_16  NAF  CAG  CAL  CAK   180.00   0.0  0
 9DH  CONST_17  CAS  CAR  CAQ  N     180.00   0.0  0
 9DH  CONST_18  CAU  CAV  CAQ  N     180.00   0.0  0
 9DH  CONST_19  H6   CAL  CAG  CAH   180.00   0.0  0
 9DH  CONST_20  H5   CAK  CAJ  CAI   180.00   0.0  0
 9DH  CONST_21  H1   CAH  CAI  CAJ   180.00   0.0  0
 9DH  CONST_22  H2   CAI  CAJ  CAK   180.00   0.0  0
 9DH  CONST_23  H14  CAS  CAR  CAQ   180.00   0.0  0
 9DH  CONST_24  H16  CAU  CAV  CAQ   180.00   0.0  0
 9DH  CONST_25  H17  CAV  CAQ  CAR   180.00   0.0  0
 9DH  CONST_26  H15  CAT  CAS  CAR   180.00   0.0  0
 9DH  CONST_27  H13  CAR  CAS  CAT   180.00   0.0  0
 9DH  CONST_28  C    NAF  CAG  CAH   180.00   0.0  0
 9DH  CONST_29  C    NAF  CAG  CAL     0.00   0.0  0
 9DH  CONST_30  CAR  CAQ  N    CA      0.00   0.0  0
 9DH  CONST_31  CAV  CAQ  N    CA    180.00   0.0  0
 9DH  CONST_32  CAR  CAQ  N    CAA   180.00   0.0  0
 9DH  CONST_33  CAV  CAQ  N    CAA     0.00   0.0  0
 9DH  CONST_34  H7   NAF  CAG  CAH     0.00   0.0  0
 9DH  CONST_35  CA   C    NAF  CAG   180.00   0.0  0
 9DH  CONST_36  O    C    NAF  CAG     0.00   0.0  0
 9DH  Var_01    NAP  SAM  CAJ  CAI   109.52  30.0  2
 9DH  Var_02    CAQ  N    CA   C      71.25  30.0  3
 9DH  Var_03    H3   NAP  SAM  CAJ   163.91  30.0  3
 9DH  Var_04    H10  CAA  N    CAQ   -58.28  30.0  3
 9DH  Var_05    N    CA   C    NAF  -162.53  30.0  2

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
 9DH  plan-1  CAH  0.020
 9DH  plan-1  CAI  0.020
 9DH  plan-1  CAJ  0.020
 9DH  plan-1  SAM  0.020
 9DH  plan-1  CAK  0.020
 9DH  plan-1  CAL  0.020
 9DH  plan-1  CAG  0.020
 9DH  plan-1  NAF  0.020
 9DH  plan-1  H1   0.020
 9DH  plan-1  H2   0.020
 9DH  plan-1  H5   0.020
 9DH  plan-1  H6   0.020
 9DH  plan-2  N    0.020
 9DH  plan-2  CAQ  0.020
 9DH  plan-2  CAR  0.020
 9DH  plan-2  CAS  0.020
 9DH  plan-2  CAT  0.020
 9DH  plan-2  CAU  0.020
 9DH  plan-2  CAV  0.020
 9DH  plan-2  H13  0.020
 9DH  plan-2  H14  0.020
 9DH  plan-2  H15  0.020
 9DH  plan-2  H16  0.020
 9DH  plan-2  H17  0.020
 9DH  plan-3  CAG  0.020
 9DH  plan-3  NAF  0.020
 9DH  plan-3  C    0.020
 9DH  plan-3  O    0.020
 9DH  plan-3  CA   0.020
 9DH  plan-3  H7   0.020
 9DH  plan-4  CA   0.020
 9DH  plan-4  N    0.020
 9DH  plan-4  CAA  0.020
 9DH  plan-4  CAQ  0.020

