# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 04:16:31 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: [5-methoxy-2-({[4-(trifluoromethyl)phenyl]sulfonyl}carbamoyl)-1H-indol-1-yl]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc(cc3)C(F)(F)F
#
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
 2DH  2DH  '[5-methoxy-2-({[4-(trifluoromethyl)phenyl]sulfonyl}carbamoyl)-1H-indol-1-yl]acetic acid'  ligand  46  31  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2DH
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
 2DH  O    O  O     0  -0.429  -2.5462   2.2135   2.0776
 2DH  C    C  C     0   0.550  -1.8572   1.3384   2.5277
 2DH  OXT  O  OH1   0  -0.589  -1.0971   1.4545   3.6045
 2DH  CA   C  CH2   0  -0.460  -1.7825  -0.0639   1.9641
 2DH  N    N  NR5   0  -0.581  -2.3426  -0.1354   0.6455
 2DH  CBB  C  CR56  0   0.366  -3.5994  -0.5904   0.3510
 2DH  CAO  C  CR16  0  -0.295  -4.6026  -1.0853   1.1807
 2DH  CAN  C  CR16  0  -0.387  -5.7883  -1.4876   0.6003
 2DH  CAW  C  CR6   0   0.386  -5.9909  -1.4079  -0.7947
 2DH  OAT  O  O2    0  -0.479  -7.1377  -1.7928  -1.3991
 2DH  CAA  C  CH3   0  -0.437  -8.1822  -2.3218  -0.6099
 2DH  CAP  C  CR16  0  -0.444  -4.9952  -0.9182  -1.6185
 2DH  CBA  C  CR56  0   0.092  -3.7881  -0.5082  -1.0439
 2DH  CAQ  C  CR15  0  -0.420  -2.5898   0.0253  -1.5847
 2DH  CAZ  C  CR5   0   0.271  -1.7401   0.2457  -0.5307
 2DH  CAV  C  C     0   0.557  -0.4165   0.8704  -0.5584
 2DH  OAC  O  O     0  -0.423   0.1041   1.4053   0.3984
 2DH  NAS  N  NC1   0  -0.835   0.2094   0.8135  -1.7817
 2DH  SBE  S  S     0   1.395   1.6654   1.5803  -2.0954
 2DH  OAD  O  OS    0  -0.632   1.9635   1.2148  -3.4654
 2DH  OAE  O  OS    0  -0.616   1.5652   2.9701  -1.7111
 2DH  CAY  C  CR6   0  -0.195   2.8130   0.7666  -1.0224
 2DH  CAL  C  CR16  0  -0.204   3.2342  -0.5136  -1.3537
 2DH  CAJ  C  CR16  0  -0.262   4.1423  -1.1535  -0.5296
 2DH  CAX  C  CR6   0  -0.176   4.6245  -0.5070   0.6037
 2DH  CBD  C  CT    0   1.057   5.6495  -1.1909   1.4594
 2DH  FAH  F  F     0  -0.304   5.4448  -2.5096   1.5275
 2DH  FAI  F  F     0  -0.309   6.8832  -1.0130   0.9683
 2DH  FAG  F  F     0  -0.301   5.6553  -0.7258   2.7107
 2DH  CAK  C  CR16  0  -0.267   4.2031   0.7781   0.9165
 2DH  CAM  C  CR16  0  -0.198   3.2848   1.4218   0.1021
 2DH  H1   H  HOH1  0   0.487  -1.1758   2.3454   3.9774
 2DH  H2   H  HCH2  0   0.316  -0.7571  -0.4293   1.9780
 2DH  H3   H  HCH2  0   0.322  -2.3438  -0.7300   2.6227
 2DH  H4   H  HCR6  0   0.277  -4.4829  -1.1565   2.2536
 2DH  H5   H  HCR6  0   0.284  -6.5671  -1.8678   1.2470
 2DH  H6   H  HCH3  0   0.226  -8.5599  -1.5966   0.1164
 2DH  H7   H  HCH3  0   0.259  -8.9873  -2.5762  -1.2954
 2DH  H8   H  HCH3  0   0.226  -7.8785  -3.2272  -0.0769
 2DH  H9   H  HCR6  0   0.260  -5.1496  -0.8581  -2.6889
 2DH  H10  H  HCR5  0   0.276  -2.3998   0.2517  -2.6223
 2DH  H11  H  HNC1  0   0.455  -0.1509   0.2308  -2.5284
 2DH  H12  H  HCR6  0   0.302   2.8657  -1.0188  -2.2361
 2DH  H13  H  HCR6  0   0.292   4.4658  -2.1532  -0.7845
 2DH  H14  H  HCR6  0   0.290   4.5746   1.2938   1.7909
 2DH  H15  H  HCR6  0   0.297   2.9535   2.4193   0.3500

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
 2DH  OAT  CAA  single    1.412  0.020  1.412
 2DH  OAT  CAW  single    1.352  0.020  1.352
 2DH  CAN  CAW  aromatic  1.412  0.020  1.412
 2DH  CAN  CAO  aromatic  1.380  0.020  1.380
 2DH  CAW  CAP  aromatic  1.382  0.020  1.382
 2DH  CAO  CBB  aromatic  1.393  0.020  1.393
 2DH  CAP  CBA  aromatic  1.398  0.020  1.398
 2DH  CBB  CBA  aromatic  1.410  0.020  1.410
 2DH  CBB  N    aromatic  1.369  0.020  1.369
 2DH  CBA  CAQ  aromatic  1.419  0.020  1.419
 2DH  CA   N    single    1.434  0.020  1.434
 2DH  CA   C    single    1.513  0.020  1.513
 2DH  N    CAZ  aromatic  1.375  0.020  1.375
 2DH  C    O    double    1.201  0.020  1.201
 2DH  C    OXT  single    1.323  0.020  1.323
 2DH  CAQ  CAZ  aromatic  1.372  0.020  1.372
 2DH  CAZ  CAV  single    1.464  0.020  1.464
 2DH  CAV  OAC  double    1.214  0.020  1.214
 2DH  CAV  NAS  single    1.375  0.020  1.375
 2DH  NAS  SBE  single    1.675  0.020  1.675
 2DH  SBE  OAD  double    1.449  0.020  1.449
 2DH  SBE  OAE  double    1.445  0.020  1.445
 2DH  SBE  CAY  single    1.769  0.020  1.769
 2DH  CAY  CAL  aromatic  1.388  0.020  1.388
 2DH  CAY  CAM  aromatic  1.384  0.020  1.384
 2DH  CAL  CAJ  aromatic  1.383  0.020  1.383
 2DH  CAM  CAK  aromatic  1.386  0.020  1.386
 2DH  CAJ  CAX  aromatic  1.391  0.020  1.391
 2DH  CAK  CAX  aromatic  1.388  0.020  1.388
 2DH  CAX  CBD  single    1.500  0.020  1.500
 2DH  FAG  CBD  single    1.335  0.020  1.335
 2DH  CBD  FAI  single    1.340  0.020  1.340
 2DH  CBD  FAH  single    1.336  0.020  1.336
 2DH  OXT  H1   single    0.850  0.020  0.980
 2DH  CA   H2   single    0.970  0.020  1.090
 2DH  CA   H3   single    0.970  0.020  1.090
 2DH  CAO  H4   single    0.930  0.020  1.080
 2DH  CAN  H5   single    0.930  0.020  1.080
 2DH  CAA  H6   single    0.970  0.020  1.090
 2DH  CAA  H7   single    0.970  0.020  1.090
 2DH  CAA  H8   single    0.970  0.020  1.090
 2DH  CAP  H9   single    0.930  0.020  1.080
 2DH  CAQ  H10  single    0.930  0.020  1.080
 2DH  NAS  H11  single    0.860  0.020  1.020
 2DH  CAL  H12  single    0.930  0.020  1.080
 2DH  CAJ  H13  single    0.930  0.020  1.080
 2DH  CAK  H14  single    0.930  0.020  1.080
 2DH  CAM  H15  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
 2DH  CA   C    OXT  110.86  3.000
 2DH  OXT  C    O    124.78  3.000
 2DH  CA   C    O    124.33  3.000
 2DH  H1   OXT  C    110.31  3.000
 2DH  H3   CA   H2   105.77  3.000
 2DH  H3   CA   N    108.86  3.000
 2DH  H2   CA   N    111.27  3.000
 2DH  H3   CA   C    108.38  3.000
 2DH  H2   CA   C    110.66  3.000
 2DH  N    CA   C    111.67  3.000
 2DH  CAZ  N    CBB  108.08  3.000
 2DH  CAZ  N    CA   126.96  3.000
 2DH  CBB  N    CA   124.96  3.000
 2DH  CBA  CBB  CAO  120.91  3.000
 2DH  CBA  CBB  N    108.45  3.000
 2DH  CAO  CBB  N    130.64  3.000
 2DH  H4   CAO  CAN  119.54  3.000
 2DH  H4   CAO  CBB  122.30  3.000
 2DH  CAN  CAO  CBB  118.16  3.000
 2DH  H5   CAN  CAW  120.49  3.000
 2DH  H5   CAN  CAO  118.02  3.000
 2DH  CAW  CAN  CAO  121.49  3.000
 2DH  CAP  CAW  OAT  116.46  3.000
 2DH  CAP  CAW  CAN  120.37  3.000
 2DH  OAT  CAW  CAN  123.18  3.000
 2DH  CAA  OAT  CAW  118.96  3.000
 2DH  H8   CAA  H7   108.61  3.000
 2DH  H8   CAA  H6   108.74  3.000
 2DH  H7   CAA  H6   108.54  3.000
 2DH  H8   CAA  OAT  112.15  3.000
 2DH  H7   CAA  OAT  106.44  3.000
 2DH  H6   CAA  OAT  112.22  3.000
 2DH  H9   CAP  CBA  120.86  3.000
 2DH  H9   CAP  CAW  120.39  3.000
 2DH  CBA  CAP  CAW  118.74  3.000
 2DH  CAQ  CBA  CAP  133.05  3.000
 2DH  CAQ  CBA  CBB  106.62  3.000
 2DH  CAP  CBA  CBB  120.33  3.000
 2DH  H10  CAQ  CAZ  126.59  3.000
 2DH  H10  CAQ  CBA  126.46  3.000
 2DH  CAZ  CAQ  CBA  106.91  3.000
 2DH  CAV  CAZ  CAQ  127.89  3.000
 2DH  CAV  CAZ  N    122.04  3.000
 2DH  CAQ  CAZ  N    109.95  3.000
 2DH  NAS  CAV  OAC  121.62  3.000
 2DH  NAS  CAV  CAZ  114.25  3.000
 2DH  OAC  CAV  CAZ  124.13  3.000
 2DH  H11  NAS  SBE  115.74  3.000
 2DH  H11  NAS  CAV  121.16  3.000
 2DH  SBE  NAS  CAV  122.90  3.000
 2DH  CAY  SBE  OAE  109.02  3.000
 2DH  CAY  SBE  OAD  108.91  3.000
 2DH  OAE  SBE  OAD  120.54  3.000
 2DH  CAY  SBE  NAS  103.87  3.000
 2DH  OAE  SBE  NAS  109.27  3.000
 2DH  OAD  SBE  NAS  103.91  3.000
 2DH  CAM  CAY  CAL  121.81  3.000
 2DH  CAM  CAY  SBE  119.73  3.000
 2DH  CAL  CAY  SBE  118.44  3.000
 2DH  H12  CAL  CAJ  119.59  3.000
 2DH  H12  CAL  CAY  121.48  3.000
 2DH  CAJ  CAL  CAY  118.93  3.000
 2DH  H13  CAJ  CAX  121.20  3.000
 2DH  H13  CAJ  CAL  118.93  3.000
 2DH  CAX  CAJ  CAL  119.87  3.000
 2DH  CAK  CAX  CBD  120.06  3.000
 2DH  CBD  CAX  CAJ  119.32  3.000
 2DH  CAK  CAX  CAJ  120.57  3.000
 2DH  FAG  CBD  FAI  107.06  3.000
 2DH  FAI  CBD  FAH  106.90  3.000
 2DH  FAG  CBD  FAH  107.26  3.000
 2DH  FAH  CBD  CAX  111.98  3.000
 2DH  FAI  CBD  CAX  111.07  3.000
 2DH  FAG  CBD  CAX  112.26  3.000
 2DH  H14  CAK  CAM  118.78  3.000
 2DH  H14  CAK  CAX  121.31  3.000
 2DH  CAM  CAK  CAX  119.91  3.000
 2DH  H15  CAM  CAK  119.83  3.000
 2DH  H15  CAM  CAY  121.27  3.000
 2DH  CAK  CAM  CAY  118.90  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
 2DH  CONST_01  CAN  CAO  CBB  N     180.00   0.0  0
 2DH  CONST_02  CAP  CBA  CBB  N     180.00   0.0  0
 2DH  CONST_03  CAQ  CBA  CBB  N       0.00   0.0  0
 2DH  CONST_04  CBA  CAQ  CAZ  N       0.00   0.0  0
 2DH  CONST_05  CAW  CAN  CAO  CBB     0.00   0.0  0
 2DH  CONST_06  CAW  CAP  CBA  CBB     0.00   0.0  0
 2DH  CONST_07  CAZ  CAQ  CBA  CBB     0.00   0.0  0
 2DH  CONST_08  CAQ  CAZ  N    CBB     0.00   0.0  0
 2DH  CONST_09  CAP  CAW  CAN  CAO     0.00   0.0  0
 2DH  CONST_10  CAP  CBA  CBB  CAO     0.00   0.0  0
 2DH  CONST_11  CAQ  CBA  CBB  CAO   180.00   0.0  0
 2DH  CONST_12  CAZ  N    CBB  CAO   180.00   0.0  0
 2DH  CONST_13  CBA  CAP  CAW  CAN     0.00   0.0  0
 2DH  CONST_14  CBA  CBB  CAO  CAN     0.00   0.0  0
 2DH  CONST_15  CAQ  CBA  CAP  CAW   180.00   0.0  0
 2DH  CONST_16  CAZ  CAQ  CBA  CAP   180.00   0.0  0
 2DH  CONST_17  CAZ  N    CBB  CBA     0.00   0.0  0
 2DH  CONST_18  CAX  CAJ  CAL  CAY     0.00   0.0  0
 2DH  CONST_19  CAX  CAK  CAM  CAY     0.00   0.0  0
 2DH  CONST_20  CAK  CAM  CAY  CAL     0.00   0.0  0
 2DH  CONST_21  CAK  CAX  CAJ  CAL     0.00   0.0  0
 2DH  CONST_22  CAM  CAY  CAL  CAJ     0.00   0.0  0
 2DH  CONST_23  CAM  CAK  CAX  CAJ     0.00   0.0  0
 2DH  CONST_24  CAO  CBB  N    CA      0.00   0.0  0
 2DH  CONST_25  CBA  CBB  N    CA    180.00   0.0  0
 2DH  CONST_26  CAQ  CAZ  N    CA    180.00   0.0  0
 2DH  CONST_27  CAV  CAZ  N    CBB   180.00   0.0  0
 2DH  CONST_28  OAT  CAW  CAN  CAO   180.00   0.0  0
 2DH  CONST_29  CBA  CAP  CAW  OAT   180.00   0.0  0
 2DH  CONST_30  CAV  CAZ  CAQ  CBA   180.00   0.0  0
 2DH  CONST_31  CAJ  CAL  CAY  SBE   180.00   0.0  0
 2DH  CONST_32  CAK  CAM  CAY  SBE   180.00   0.0  0
 2DH  CONST_33  CBD  CAX  CAJ  CAL   180.00   0.0  0
 2DH  CONST_34  CAM  CAK  CAX  CBD   180.00   0.0  0
 2DH  CONST_35  H4   CAO  CBB  N       0.00   0.0  0
 2DH  CONST_36  H10  CAQ  CAZ  N     180.00   0.0  0
 2DH  CONST_37  H5   CAN  CAO  CBB   180.00   0.0  0
 2DH  CONST_38  H9   CAP  CBA  CBB   180.00   0.0  0
 2DH  CONST_39  H13  CAJ  CAL  CAY   180.00   0.0  0
 2DH  CONST_40  H14  CAK  CAM  CAY   180.00   0.0  0
 2DH  CONST_41  H15  CAM  CAY  CAL   180.00   0.0  0
 2DH  CONST_42  H12  CAL  CAJ  CAX   180.00   0.0  0
 2DH  CONST_43  SBE  NAS  CAV  CAZ   180.00   0.0  0
 2DH  CONST_44  H11  NAS  CAV  CAZ     0.00   0.0  0
 2DH  CONST_45  SBE  NAS  CAV  OAC     0.00   0.0  0
 2DH  CONST_46  H1   OXT  C    O       0.00   0.0  0
 2DH  Var_01    CBB  N    CA   C     -99.93  30.0  2
 2DH  Var_02    OAC  CAV  CAZ  N     -19.40  30.0  2
 2DH  Var_03    CAP  CAW  OAT  CAA   178.98  30.0  2
 2DH  Var_04    CAL  CAY  SBE  NAS    74.52  30.0  2
 2DH  Var_05    FAG  CBD  CAX  CAJ  -156.80  30.0  2
 2DH  Var_06    N    CA   C    O      15.29  30.0  1
 2DH  Var_07    CAY  SBE  NAS  CAV    64.15  30.0  3
 2DH  Var_08    H6   CAA  OAT  CAW    62.35  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
 2DH  plan-1  SBE  0.020
 2DH  plan-1  CAY  0.020
 2DH  plan-1  CAL  0.020
 2DH  plan-1  CAJ  0.020
 2DH  plan-1  CAX  0.020
 2DH  plan-1  CBD  0.020
 2DH  plan-1  CAK  0.020
 2DH  plan-1  CAM  0.020
 2DH  plan-1  H12  0.020
 2DH  plan-1  H13  0.020
 2DH  plan-1  H14  0.020
 2DH  plan-1  H15  0.020
 2DH  plan-2  CA   0.020
 2DH  plan-2  N    0.020
 2DH  plan-2  CBB  0.020
 2DH  plan-2  CAO  0.020
 2DH  plan-2  CAN  0.020
 2DH  plan-2  CAW  0.020
 2DH  plan-2  OAT  0.020
 2DH  plan-2  CAP  0.020
 2DH  plan-2  CBA  0.020
 2DH  plan-2  CAQ  0.020
 2DH  plan-2  CAZ  0.020
 2DH  plan-2  CAV  0.020
 2DH  plan-2  H4   0.020
 2DH  plan-2  H5   0.020
 2DH  plan-2  H9   0.020
 2DH  plan-2  H10  0.020
 2DH  plan-3  CAZ  0.020
 2DH  plan-3  CAV  0.020
 2DH  plan-3  OAC  0.020
 2DH  plan-3  NAS  0.020
 2DH  plan-3  SBE  0.020
 2DH  plan-3  H11  0.020
 2DH  plan-4  O    0.020
 2DH  plan-4  C    0.020
 2DH  plan-4  OXT  0.020
 2DH  plan-4  CA   0.020
 2DH  plan-4  H1   0.020

