# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 12:01:38 2022
#   Inital geometry file: a 119 line input string
#   Ligand name: 1-[4-ethoxy-3-[(1-methylsulfonylindol-6-yl)amino]phenyl]ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccc(cc1Nc2ccc3ccn(c3c2)[S](C)(=O)=O)C(C)=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
 UT0  UT0  1-[4-ethoxy-3-[(1-methylsulfonylindol-6-yl)amino]phenyl]ethanone  ligand  46  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 PERFECT
;

data_comp_UT0
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
 UT0  CAA  C  CH3   0  -0.681   3.3964   4.7413   0.4814
 UT0  CAB  C  CH3   0  -0.800   5.4830  -3.4841  -1.0544
 UT0  CAC  C  CH3   0  -0.787  -4.4228   2.4106   0.3817
 UT0  CAG  C  CR16  0  -0.303   4.9249  -0.6663  -0.4519
 UT0  CAH  C  CR16  0  -0.370   4.6812   0.6802  -0.2137
 UT0  CAI  C  CR16  0  -0.324  -0.0444  -1.1365   1.5079
 UT0  CAJ  C  CR16  0  -0.333  -1.1847  -1.8476   1.8114
 UT0  CAK  C  CR15  0  -0.378  -3.7497  -1.9480   1.3835
 UT0  CAL  C  CR15  0  -0.027  -4.5436  -1.1591   0.6286
 UT0  CAM  C  CR16  0  -0.344   2.5815  -1.1269  -0.1775
 UT0  CAN  C  CR16  0  -0.408  -1.2935   0.3684   0.0663
 UT0  CAO  C  CH2   0  -0.191   4.0606   3.4114   0.2199
 UT0  CAS  C  CR6   0   0.354  -0.0869  -0.0346   0.6302
 UT0  CAT  C  CR6   0  -0.040   3.8799  -1.5806  -0.4370
 UT0  CAU  C  CR6   0   0.274   2.3180   0.2050   0.0860
 UT0  CAV  C  CR6   0   0.344   3.3958   1.1238   0.0574
 UT0  CAW  C  CR56  0   0.047  -2.4069  -1.4568   1.2621
 UT0  CAX  C  CR56  0   0.409  -2.4366  -0.3471   0.4015
 UT0  NAY  N  NR5   0  -0.754  -3.7605  -0.1846   0.0053
 UT0  OAD  O  O     0  -0.407   3.1662  -3.8097  -0.6571
 UT0  OAE  O  OS    0  -0.630  -5.7538   0.7502  -1.1833
 UT0  OAF  O  OS    0  -0.629  -3.4525   1.4694  -1.8771
 UT0  OAQ  O  O2    0  -0.467   3.0610   2.3990   0.2927
 UT0  SAZ  S  S     0   1.351  -4.3985   1.1247  -0.8354
 UT0  H1   H  HCH3  0   0.240   4.1434   5.5323   0.4292
 UT0  H2   H  HCH3  0   0.237   2.6281   4.9559  -0.2612
 UT0  H3   H  HCH3  0   0.237   2.9427   4.7715   1.4719
 UT0  H4   H  HCH3  0   0.266   5.8555  -2.9609  -1.9360
 UT0  H5   H  HCH3  0   0.267   6.1788  -3.2736  -0.2407
 UT0  H6   H  HCH3  0   0.268   5.4887  -4.5537  -1.2501
 UT0  H7   H  HCH3  0   0.300  -3.4069   2.6106   0.7152
 UT0  H8   H  HCH3  0   0.320  -4.8414   3.2989  -0.0891
 UT0  H9   H  HCH3  0   0.307  -5.0458   2.0975   1.2158
 UT0  H10  H  HCR6  0   0.264   5.9412  -0.9777  -0.6493
 UT0  H11  H  HCR6  0   0.288   5.5111   1.3724  -0.2326
 UT0  H12  H  HCR6  0   0.277   0.8939  -1.4201   1.9657
 UT0  H13  H  HCR6  0   0.260  -1.1321  -2.6901   2.4889
 UT0  H14  H  HCR5  0   0.263  -4.0774  -2.7989   1.9593
 UT0  H15  H  HCR5  0   0.310  -5.6057  -1.2048   0.4560
 UT0  H16  H  HCR6  0   0.279   1.7690  -1.8397  -0.1936
 UT0  H17  H  HCR6  0   0.280  -1.3118   1.2015  -0.6221
 UT0  H18  H  HCH2  0   0.232   4.5298   3.4016  -0.7689
 UT0  H19  H  HCH2  0   0.231   4.8410   3.2180   0.9625
 UT0  H20  H  HNH1  0   0.395   0.8904   1.6515   0.0407
 UT0  NAP  N  NH1   0  -0.786   1.0551   0.7085   0.3563
 UT0  CAR  C  C     0   0.359   4.0921  -3.0229  -0.7073

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
 UT0  CAA  CAO  single    1.509  0.020  1.509
 UT0  CAO  OAQ  single    1.425  0.020  1.425
 UT0  CAH  CAG  aromatic  1.389  0.020  1.389
 UT0  CAH  CAV  aromatic  1.387  0.020  1.387
 UT0  OAQ  CAV  single    1.339  0.020  1.339
 UT0  CAG  CAT  aromatic  1.389  0.020  1.389
 UT0  CAV  CAU  aromatic  1.417  0.020  1.417
 UT0  OAD  CAR  double    1.216  0.020  1.216
 UT0  CAT  CAR  single    1.483  0.020  1.483
 UT0  CAT  CAM  aromatic  1.400  0.020  1.400
 UT0  CAU  CAM  aromatic  1.383  0.020  1.383
 UT0  CAU  NAP  single    1.386  0.020  1.386
 UT0  CAR  CAB  single    1.506  0.020  1.506
 UT0  CAI  CAJ  aromatic  1.378  0.020  1.378
 UT0  CAI  CAS  aromatic  1.409  0.020  1.409
 UT0  NAP  CAS  single    1.390  0.020  1.390
 UT0  CAJ  CAW  aromatic  1.396  0.020  1.396
 UT0  CAS  CAN  aromatic  1.392  0.020  1.392
 UT0  CAW  CAK  aromatic  1.435  0.020  1.435
 UT0  CAW  CAX  aromatic  1.405  0.020  1.405
 UT0  CAN  CAX  aromatic  1.390  0.020  1.390
 UT0  CAK  CAL  aromatic  1.350  0.020  1.350
 UT0  CAX  NAY  aromatic  1.391  0.020  1.391
 UT0  CAL  NAY  aromatic  1.397  0.020  1.397
 UT0  NAY  SAZ  single    1.682  0.020  1.682
 UT0  CAC  SAZ  single    1.771  0.020  1.771
 UT0  SAZ  OAE  double    1.448  0.020  1.448
 UT0  SAZ  OAF  double    1.449  0.020  1.449
 UT0  CAA  H1   single    0.970  0.020  1.090
 UT0  CAA  H2   single    0.970  0.020  1.090
 UT0  CAA  H3   single    0.970  0.020  1.090
 UT0  CAB  H4   single    0.970  0.020  1.090
 UT0  CAB  H5   single    0.970  0.020  1.090
 UT0  CAB  H6   single    0.970  0.020  1.090
 UT0  CAC  H7   single    0.970  0.020  1.090
 UT0  CAC  H8   single    0.970  0.020  1.090
 UT0  CAC  H9   single    0.970  0.020  1.090
 UT0  CAG  H10  single    0.930  0.020  1.080
 UT0  CAH  H11  single    0.930  0.020  1.080
 UT0  CAI  H12  single    0.930  0.020  1.080
 UT0  CAJ  H13  single    0.930  0.020  1.080
 UT0  CAK  H14  single    0.930  0.020  1.080
 UT0  CAL  H15  single    0.930  0.020  1.080
 UT0  CAM  H16  single    0.930  0.020  1.080
 UT0  CAN  H17  single    0.930  0.020  1.080
 UT0  CAO  H18  single    0.970  0.020  1.090
 UT0  CAO  H19  single    0.970  0.020  1.090
 UT0  NAP  H20  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
 UT0  H3   CAA  H2   108.68  3.000
 UT0  H3   CAA  H1   107.99  3.000
 UT0  H2   CAA  H1   107.92  3.000
 UT0  H3   CAA  CAO  111.41  3.000
 UT0  H2   CAA  CAO  111.45  3.000
 UT0  H1   CAA  CAO  109.26  3.000
 UT0  H6   CAB  H5   108.70  3.000
 UT0  H6   CAB  H4   108.94  3.000
 UT0  H5   CAB  H4   107.00  3.000
 UT0  H6   CAB  CAR  110.34  3.000
 UT0  H5   CAB  CAR  110.98  3.000
 UT0  H4   CAB  CAR  110.79  3.000
 UT0  H9   CAC  H8   110.26  3.000
 UT0  H9   CAC  H7   110.66  3.000
 UT0  H8   CAC  H7   109.97  3.000
 UT0  H9   CAC  SAZ  109.03  3.000
 UT0  H8   CAC  SAZ  107.49  3.000
 UT0  H7   CAC  SAZ  109.36  3.000
 UT0  H10  CAG  CAT  121.32  3.000
 UT0  H10  CAG  CAH  118.39  3.000
 UT0  CAT  CAG  CAH  120.29  3.000
 UT0  H11  CAH  CAV  120.68  3.000
 UT0  H11  CAH  CAG  118.89  3.000
 UT0  CAV  CAH  CAG  120.42  3.000
 UT0  H12  CAI  CAS  119.65  3.000
 UT0  H12  CAI  CAJ  119.29  3.000
 UT0  CAS  CAI  CAJ  121.05  3.000
 UT0  H13  CAJ  CAW  120.45  3.000
 UT0  H13  CAJ  CAI  119.97  3.000
 UT0  CAW  CAJ  CAI  119.57  3.000
 UT0  H14  CAK  CAW  126.85  3.000
 UT0  H14  CAK  CAL  125.52  3.000
 UT0  CAW  CAK  CAL  107.63  3.000
 UT0  H15  CAL  NAY  120.73  3.000
 UT0  H15  CAL  CAK  130.14  3.000
 UT0  NAY  CAL  CAK  109.12  3.000
 UT0  H16  CAM  CAU  119.65  3.000
 UT0  H16  CAM  CAT  118.73  3.000
 UT0  CAU  CAM  CAT  121.62  3.000
 UT0  H17  CAN  CAX  122.45  3.000
 UT0  H17  CAN  CAS  119.74  3.000
 UT0  CAX  CAN  CAS  117.81  3.000
 UT0  H19  CAO  H18  107.80  3.000
 UT0  H19  CAO  OAQ  109.88  3.000
 UT0  H18  CAO  OAQ  109.91  3.000
 UT0  H19  CAO  CAA  110.61  3.000
 UT0  H18  CAO  CAA  110.68  3.000
 UT0  OAQ  CAO  CAA  107.97  3.000
 UT0  NAP  CAS  CAN  118.54  3.000
 UT0  CAN  CAS  CAI  120.33  3.000
 UT0  NAP  CAS  CAI  121.07  3.000
 UT0  CAR  CAT  CAM  118.81  3.000
 UT0  CAM  CAT  CAG  119.13  3.000
 UT0  CAR  CAT  CAG  122.06  3.000
 UT0  NAP  CAU  CAV  117.48  3.000
 UT0  NAP  CAU  CAM  124.10  3.000
 UT0  CAV  CAU  CAM  118.41  3.000
 UT0  OAQ  CAV  CAU  115.08  3.000
 UT0  CAU  CAV  CAH  120.12  3.000
 UT0  OAQ  CAV  CAH  124.81  3.000
 UT0  CAX  CAW  CAK  107.61  3.000
 UT0  CAX  CAW  CAJ  118.74  3.000
 UT0  CAK  CAW  CAJ  133.65  3.000
 UT0  NAY  CAX  CAW  106.67  3.000
 UT0  NAY  CAX  CAN  130.84  3.000
 UT0  CAW  CAX  CAN  122.49  3.000
 UT0  SAZ  NAY  CAX  126.45  3.000
 UT0  SAZ  NAY  CAL  123.61  3.000
 UT0  CAX  NAY  CAL  108.96  3.000
 UT0  CAV  OAQ  CAO  119.49  3.000
 UT0  OAF  SAZ  OAE  119.99  3.000
 UT0  OAF  SAZ  NAY  107.27  3.000
 UT0  OAE  SAZ  NAY  105.88  3.000
 UT0  OAF  SAZ  CAC  109.29  3.000
 UT0  OAE  SAZ  CAC  109.88  3.000
 UT0  NAY  SAZ  CAC  103.12  3.000
 UT0  H20  NAP  CAU  115.32  3.000
 UT0  H20  NAP  CAS  115.32  3.000
 UT0  CAU  NAP  CAS  126.36  3.000
 UT0  OAD  CAR  CAT  120.85  3.000
 UT0  CAT  CAR  CAB  118.17  3.000
 UT0  OAD  CAR  CAB  120.97  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
 UT0  CONST_01  CAU  CAV  CAH  CAG     0.00   0.0  0
 UT0  CONST_02  CAU  CAM  CAT  CAG     0.00   0.0  0
 UT0  CONST_03  CAM  CAT  CAG  CAH     0.00   0.0  0
 UT0  CONST_04  CAM  CAU  CAV  CAH     0.00   0.0  0
 UT0  CONST_05  CAK  CAW  CAJ  CAI   180.00   0.0  0
 UT0  CONST_06  CAX  CAW  CAJ  CAI     0.00   0.0  0
 UT0  CONST_07  CAX  CAN  CAS  CAI     0.00   0.0  0
 UT0  CONST_08  CAN  CAS  CAI  CAJ     0.00   0.0  0
 UT0  CONST_09  CAL  CAK  CAW  CAJ   180.00   0.0  0
 UT0  CONST_10  CAN  CAX  CAW  CAJ     0.00   0.0  0
 UT0  CONST_11  NAY  CAX  CAW  CAJ   180.00   0.0  0
 UT0  CONST_12  CAN  CAX  CAW  CAK   180.00   0.0  0
 UT0  CONST_13  NAY  CAX  CAW  CAK     0.00   0.0  0
 UT0  CONST_14  CAX  NAY  CAL  CAK     0.00   0.0  0
 UT0  CONST_15  CAX  CAW  CAK  CAL     0.00   0.0  0
 UT0  CONST_16  CAW  CAX  NAY  CAL     0.00   0.0  0
 UT0  CONST_17  CAN  CAX  NAY  CAL   180.00   0.0  0
 UT0  CONST_18  CAW  CAJ  CAI  CAS     0.00   0.0  0
 UT0  CONST_19  CAW  CAX  CAN  CAS     0.00   0.0  0
 UT0  CONST_20  NAY  CAX  CAN  CAS   180.00   0.0  0
 UT0  CONST_21  CAV  CAH  CAG  CAT     0.00   0.0  0
 UT0  CONST_22  CAV  CAU  CAM  CAT     0.00   0.0  0
 UT0  CONST_23  NAY  CAL  CAK  CAW     0.00   0.0  0
 UT0  CONST_24  OAQ  CAV  CAH  CAG   180.00   0.0  0
 UT0  CONST_25  CAR  CAT  CAG  CAH   180.00   0.0  0
 UT0  CONST_26  NAP  CAU  CAV  CAH   180.00   0.0  0
 UT0  CONST_27  NAP  CAS  CAI  CAJ   180.00   0.0  0
 UT0  CONST_28  SAZ  NAY  CAL  CAK   180.00   0.0  0
 UT0  CONST_29  OAQ  CAV  CAU  CAM   180.00   0.0  0
 UT0  CONST_30  SAZ  NAY  CAX  CAN     0.00   0.0  0
 UT0  CONST_31  CAU  CAM  CAT  CAR   180.00   0.0  0
 UT0  CONST_32  NAP  CAU  CAM  CAT   180.00   0.0  0
 UT0  CONST_33  SAZ  NAY  CAX  CAW   180.00   0.0  0
 UT0  CONST_34  NAP  CAS  CAN  CAX   180.00   0.0  0
 UT0  CONST_35  H16  CAM  CAT  CAG   180.00   0.0  0
 UT0  CONST_36  H17  CAN  CAS  CAI   180.00   0.0  0
 UT0  CONST_37  H14  CAK  CAW  CAJ     0.00   0.0  0
 UT0  CONST_38  H13  CAJ  CAW  CAK     0.00   0.0  0
 UT0  CONST_39  H10  CAG  CAT  CAM   180.00   0.0  0
 UT0  CONST_40  H12  CAI  CAS  CAN   180.00   0.0  0
 UT0  CONST_41  H11  CAH  CAG  CAT   180.00   0.0  0
 UT0  CONST_42  H15  CAL  CAK  CAW   180.00   0.0  0
 UT0  Var_01    CAU  NAP  CAS  CAI    44.03  30.0  3
 UT0  Var_02    CAS  NAP  CAU  CAM    11.66  30.0  2
 UT0  Var_03    CAG  CAT  CAR  CAB    -2.18  30.0  2
 UT0  Var_04    CAX  NAY  SAZ  CAC   -72.71  30.0  2
 UT0  Var_05    CAU  CAV  OAQ  CAO  -176.85  30.0  2
 UT0  Var_06    H4   CAB  CAR  CAT   -57.90  30.0  3
 UT0  Var_07    H18  CAO  OAQ  CAV    57.29  30.0  1
 UT0  Var_08    H7   CAC  SAZ  NAY    61.41  30.0  3
 UT0  Var_09    H1   CAA  CAO  OAQ  -179.92  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
 UT0  plan-1  CAG  0.020
 UT0  plan-1  CAH  0.020
 UT0  plan-1  CAM  0.020
 UT0  plan-1  CAT  0.020
 UT0  plan-1  CAU  0.020
 UT0  plan-1  CAV  0.020
 UT0  plan-1  OAQ  0.020
 UT0  plan-1  H10  0.020
 UT0  plan-1  H11  0.020
 UT0  plan-1  H16  0.020
 UT0  plan-1  NAP  0.020
 UT0  plan-1  CAR  0.020
 UT0  plan-2  CAI  0.020
 UT0  plan-2  CAJ  0.020
 UT0  plan-2  CAK  0.020
 UT0  plan-2  CAL  0.020
 UT0  plan-2  CAN  0.020
 UT0  plan-2  CAS  0.020
 UT0  plan-2  CAW  0.020
 UT0  plan-2  CAX  0.020
 UT0  plan-2  NAY  0.020
 UT0  plan-2  SAZ  0.020
 UT0  plan-2  H12  0.020
 UT0  plan-2  H13  0.020
 UT0  plan-2  H14  0.020
 UT0  plan-2  H15  0.020
 UT0  plan-2  H17  0.020
 UT0  plan-2  NAP  0.020
 UT0  plan-3  CAB  0.020
 UT0  plan-3  CAT  0.020
 UT0  plan-3  OAD  0.020
 UT0  plan-3  CAR  0.020

