# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 00:07:48 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: [5-methoxy-2-({[4-(trifluoromethyl)benzyl]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)Cc3ccc(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
 2DV  2DV  '[5-methoxy-2-({[4-(trifluoromethyl)benzyl]sulfonyl}carbamoyl)-1H-indol-1-yl]acetic acid'  ligand  48  32  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_2DV
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
 2DV  O    O  O      0  -0.578  -2.4814   2.2457  -1.6631
 2DV  C    C  C      0   0.423  -2.8400   3.0342  -0.7744
 2DV  OXT  O  OC    -1  -0.609  -2.7845   4.2767  -0.7787
 2DV  CA   C  CH2    0  -0.466  -3.4287   2.4348   0.5253
 2DV  N    N  NR5    0  -0.560  -3.5658   0.9971   0.5045
 2DV  CBC  C  CR56   0   0.345  -4.7522   0.3130   0.5383
 2DV  CAO  C  CR16   0  -0.302  -6.0488   0.7577   0.7833
 2DV  CAN  C  CR16   0  -0.392  -7.0752  -0.1671   0.7737
 2DV  CAY  C  CR6    0   0.378  -6.8273  -1.5328   0.5253
 2DV  OAU  O  O2     0  -0.482  -7.8019  -2.4739   0.5113
 2DV  CAA  C  CH3    0  -0.434  -9.1276  -2.0859   0.7995
 2DV  CAP  C  CR16   0  -0.450  -5.5410  -1.9770   0.2775
 2DV  CBB  C  CR56   0   0.089  -4.4942  -1.0500   0.2743
 2DV  CAQ  C  CR15   0  -0.448  -3.0957  -1.1590   0.0487
 2DV  CBA  C  CR5    0   0.284  -2.5793   0.1048   0.1884
 2DV  CAW  C  C      0   0.551  -1.1661   0.4997   0.1247
 2DV  OAC  O  O      0  -0.436  -0.6659   1.3605   0.8151
 2DV  NAT  N  NC1    0  -0.830  -0.4213  -0.2694  -0.7404
 2DV  SBF  S  S      0   1.385   1.2322  -0.1042  -0.9504
 2DV  OAD  O  OS     0  -0.647   1.5659  -1.0769  -1.9751
 2DV  OAE  O  OS     0  -0.628   1.5725   1.2878  -1.1549
 2DV  CAS  C  CH2    0  -0.719   1.9134  -0.6504   0.6203
 2DV  CAX  C  CR6    0   0.114   3.4064  -0.5871   0.5408
 2DV  CAJ  C  CR16   0  -0.259   4.1276  -1.6738   0.0608
 2DV  CAL  C  CR16   0  -0.265   5.5097  -1.6198  -0.0234
 2DV  CAZ  C  CR6    0  -0.200   6.1797  -0.4688   0.3695
 2DV  CBE  C  CT     0   1.052   7.6688  -0.3755   0.2500
 2DV  FAH  F  F      0  -0.309   8.2166   0.2693   1.2874
 2DV  FAI  F  F      0  -0.303   8.2523  -1.5757   0.1813
 2DV  FAG  F  F      0  -0.314   8.0311   0.2970  -0.8534
 2DV  CAM  C  CR16   0  -0.256   5.4647   0.6264   0.8426
 2DV  CAK  C  CR16   0  -0.262   4.0843   0.5661   0.9226
 2DV  H2   H  HCH2   0   0.266  -2.8157   2.7453   1.3724
 2DV  H3   H  HCH2   0   0.265  -4.4174   2.8605   0.6944
 2DV  H4   H  HCR6   0   0.268  -6.2721   1.7971   0.9845
 2DV  H5   H  HCR6   0   0.277  -8.0790   0.1853   0.9665
 2DV  H6   H  HCH3   0   0.224  -9.2247  -1.6588   1.8017
 2DV  H7   H  HCH3   0   0.224  -9.5156  -1.3657   0.0737
 2DV  H8   H  HCH3   0   0.257  -9.7322  -2.9885   0.7471
 2DV  H9   H  HCR6   0   0.253  -5.3537  -3.0267   0.0863
 2DV  H10  H  HCR5   0   0.266  -2.5396  -2.0623  -0.1498
 2DV  H11  H  HNC1   0   0.449  -0.8717  -0.9445  -1.3472
 2DV  H12  H  HCH2   0   0.338   1.5116   0.0027   1.3945
 2DV  H13  H  HCH2   0   0.339   1.5483  -1.6648   0.7819
 2DV  H14  H  HCR6   0   0.273   3.6127  -2.5770  -0.2389
 2DV  H15  H  HCR6   0   0.277   6.0463  -2.4817  -0.3950
 2DV  H16  H  HCR6   0   0.280   5.9705   1.5300   1.1564
 2DV  H17  H  HCR6   0   0.272   3.5369   1.4191   1.3012

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
 2DV  OAU  CAA  single    1.411  0.020  1.411
 2DV  OAU  CAY  single    1.355  0.020  1.355
 2DV  CAN  CAY  aromatic  1.410  0.020  1.410
 2DV  CAN  CAO  aromatic  1.382  0.020  1.382
 2DV  CAY  CAP  aromatic  1.383  0.020  1.383
 2DV  CAO  CBC  aromatic  1.392  0.020  1.392
 2DV  CAP  CBB  aromatic  1.398  0.020  1.398
 2DV  CBC  CBB  aromatic  1.412  0.020  1.412
 2DV  CBC  N    aromatic  1.370  0.020  1.370
 2DV  CBB  CAQ  aromatic  1.421  0.020  1.421
 2DV  N    CA   single    1.444  0.020  1.444
 2DV  N    CBA  aromatic  1.367  0.020  1.367
 2DV  CA   C    single    1.548  0.020  1.548
 2DV  CAQ  CBA  aromatic  1.372  0.020  1.372
 2DV  C    O    deloc     1.241  0.020  1.241
 2DV  C    OXT  deloc     1.244  0.020  1.244
 2DV  CBA  CAW  single    1.469  0.020  1.469
 2DV  CAW  OAC  double    1.212  0.020  1.212
 2DV  CAW  NAT  single    1.376  0.020  1.376
 2DV  NAT  SBF  single    1.675  0.020  1.675
 2DV  SBF  OAD  double    1.452  0.020  1.452
 2DV  SBF  OAE  double    1.448  0.020  1.448
 2DV  SBF  CAS  single    1.797  0.020  1.797
 2DV  CAS  CAX  single    1.496  0.020  1.496
 2DV  CAX  CAK  aromatic  1.391  0.020  1.391
 2DV  CAX  CAJ  aromatic  1.390  0.020  1.390
 2DV  CAK  CAM  aromatic  1.384  0.020  1.384
 2DV  CAJ  CAL  aromatic  1.386  0.020  1.386
 2DV  CAM  CAZ  aromatic  1.391  0.020  1.391
 2DV  CAL  CAZ  aromatic  1.389  0.020  1.389
 2DV  CAZ  CBE  single    1.497  0.020  1.497
 2DV  CBE  FAG  single    1.342  0.020  1.342
 2DV  CBE  FAH  single    1.339  0.020  1.339
 2DV  CBE  FAI  single    1.336  0.020  1.336
 2DV  CA   H2   single    0.970  0.020  1.090
 2DV  CA   H3   single    0.970  0.020  1.090
 2DV  CAO  H4   single    0.930  0.020  1.080
 2DV  CAN  H5   single    0.930  0.020  1.080
 2DV  CAA  H6   single    0.970  0.020  1.090
 2DV  CAA  H7   single    0.970  0.020  1.090
 2DV  CAA  H8   single    0.970  0.020  1.090
 2DV  CAP  H9   single    0.930  0.020  1.080
 2DV  CAQ  H10  single    0.930  0.020  1.080
 2DV  NAT  H11  single    0.860  0.020  1.020
 2DV  CAS  H12  single    0.970  0.020  1.090
 2DV  CAS  H13  single    0.970  0.020  1.090
 2DV  CAJ  H14  single    0.930  0.020  1.080
 2DV  CAL  H15  single    0.930  0.020  1.080
 2DV  CAM  H16  single    0.930  0.020  1.080
 2DV  CAK  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
 2DV  CA   C    OXT  114.00  3.000
 2DV  OXT  C    O    128.28  3.000
 2DV  CA   C    O    117.72  3.000
 2DV  H3   CA   H2   106.16  3.000
 2DV  H3   CA   N    107.76  3.000
 2DV  H2   CA   N    110.36  3.000
 2DV  H3   CA   C    108.91  3.000
 2DV  H2   CA   C    109.16  3.000
 2DV  N    CA   C    114.17  3.000
 2DV  CBA  N    CBC  107.74  3.000
 2DV  CBA  N    CA   125.77  3.000
 2DV  CBC  N    CA   125.37  3.000
 2DV  CBB  CBC  CAO  120.74  3.000
 2DV  CBB  CBC  N    108.61  3.000
 2DV  CAO  CBC  N    130.64  3.000
 2DV  H4   CAO  CAN  119.40  3.000
 2DV  H4   CAO  CBC  122.11  3.000
 2DV  CAN  CAO  CBC  118.48  3.000
 2DV  H5   CAN  CAY  120.68  3.000
 2DV  H5   CAN  CAO  118.06  3.000
 2DV  CAY  CAN  CAO  121.26  3.000
 2DV  CAP  CAY  OAU  116.36  3.000
 2DV  CAP  CAY  CAN  120.40  3.000
 2DV  OAU  CAY  CAN  123.24  3.000
 2DV  CAA  OAU  CAY  118.86  3.000
 2DV  H8   CAA  H7   108.50  3.000
 2DV  H8   CAA  H6   108.59  3.000
 2DV  H7   CAA  H6   108.63  3.000
 2DV  H8   CAA  OAU  106.51  3.000
 2DV  H7   CAA  OAU  112.27  3.000
 2DV  H6   CAA  OAU  112.20  3.000
 2DV  H9   CAP  CBB  120.84  3.000
 2DV  H9   CAP  CAY  120.23  3.000
 2DV  CBB  CAP  CAY  118.93  3.000
 2DV  CAQ  CBB  CAP  133.35  3.000
 2DV  CAQ  CBB  CBC  106.47  3.000
 2DV  CAP  CBB  CBC  120.18  3.000
 2DV  H10  CAQ  CBA  126.55  3.000
 2DV  H10  CAQ  CBB  126.92  3.000
 2DV  CBA  CAQ  CBB  106.48  3.000
 2DV  CAW  CBA  CAQ  127.25  3.000
 2DV  CAW  CBA  N    121.92  3.000
 2DV  CAQ  CBA  N    110.67  3.000
 2DV  NAT  CAW  OAC  122.12  3.000
 2DV  NAT  CAW  CBA  113.44  3.000
 2DV  OAC  CAW  CBA  124.30  3.000
 2DV  H11  NAT  SBF  115.43  3.000
 2DV  H11  NAT  CAW  120.53  3.000
 2DV  SBF  NAT  CAW  123.91  3.000
 2DV  CAS  SBF  OAE  109.06  3.000
 2DV  CAS  SBF  OAD  109.03  3.000
 2DV  OAE  SBF  OAD  119.38  3.000
 2DV  CAS  SBF  NAT  103.57  3.000
 2DV  OAE  SBF  NAT  110.16  3.000
 2DV  OAD  SBF  NAT  104.44  3.000
 2DV  H13  CAS  H12  109.20  3.000
 2DV  H13  CAS  CAX  112.42  3.000
 2DV  H12  CAS  CAX  112.35  3.000
 2DV  H13  CAS  SBF  106.59  3.000
 2DV  H12  CAS  SBF  107.40  3.000
 2DV  CAX  CAS  SBF  108.60  3.000
 2DV  CAK  CAX  CAJ  119.35  3.000
 2DV  CAJ  CAX  CAS  120.20  3.000
 2DV  CAK  CAX  CAS  120.44  3.000
 2DV  H14  CAJ  CAL  119.36  3.000
 2DV  H14  CAJ  CAX  120.09  3.000
 2DV  CAL  CAJ  CAX  120.54  3.000
 2DV  H15  CAL  CAZ  121.24  3.000
 2DV  H15  CAL  CAJ  119.00  3.000
 2DV  CAZ  CAL  CAJ  119.76  3.000
 2DV  CAM  CAZ  CBE  119.30  3.000
 2DV  CBE  CAZ  CAL  120.61  3.000
 2DV  CAM  CAZ  CAL  120.06  3.000
 2DV  FAG  CBE  FAI  106.85  3.000
 2DV  FAI  CBE  FAH  107.08  3.000
 2DV  FAG  CBE  FAH  106.57  3.000
 2DV  FAI  CBE  CAZ  112.49  3.000
 2DV  FAH  CBE  CAZ  112.04  3.000
 2DV  FAG  CBE  CAZ  111.44  3.000
 2DV  H16  CAM  CAK  119.07  3.000
 2DV  H16  CAM  CAZ  121.06  3.000
 2DV  CAK  CAM  CAZ  119.87  3.000
 2DV  H17  CAK  CAM  119.37  3.000
 2DV  H17  CAK  CAX  120.20  3.000
 2DV  CAM  CAK  CAX  120.42  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
 2DV  CONST_01  CAN  CAO  CBC  N     180.00   0.0  0
 2DV  CONST_02  CAP  CBB  CBC  N     180.00   0.0  0
 2DV  CONST_03  CAQ  CBB  CBC  N       0.00   0.0  0
 2DV  CONST_04  CBB  CAQ  CBA  N       0.00   0.0  0
 2DV  CONST_05  CAY  CAN  CAO  CBC     0.00   0.0  0
 2DV  CONST_06  CAY  CAP  CBB  CBC     0.00   0.0  0
 2DV  CONST_07  CBA  CAQ  CBB  CBC     0.00   0.0  0
 2DV  CONST_08  CAQ  CBA  N    CBC     0.00   0.0  0
 2DV  CONST_09  CAP  CAY  CAN  CAO     0.00   0.0  0
 2DV  CONST_10  CAP  CBB  CBC  CAO     0.00   0.0  0
 2DV  CONST_11  CAQ  CBB  CBC  CAO   180.00   0.0  0
 2DV  CONST_12  CBA  N    CBC  CAO   180.00   0.0  0
 2DV  CONST_13  CBB  CAP  CAY  CAN     0.00   0.0  0
 2DV  CONST_14  CBB  CBC  CAO  CAN     0.00   0.0  0
 2DV  CONST_15  CAQ  CBB  CAP  CAY   180.00   0.0  0
 2DV  CONST_16  CBA  CAQ  CBB  CAP   180.00   0.0  0
 2DV  CONST_17  CBA  N    CBC  CBB     0.00   0.0  0
 2DV  CONST_18  CAZ  CAM  CAK  CAX     0.00   0.0  0
 2DV  CONST_19  CAZ  CAL  CAJ  CAX     0.00   0.0  0
 2DV  CONST_20  CAM  CAK  CAX  CAJ     0.00   0.0  0
 2DV  CONST_21  CAM  CAZ  CAL  CAJ     0.00   0.0  0
 2DV  CONST_22  CAK  CAX  CAJ  CAL     0.00   0.0  0
 2DV  CONST_23  CAK  CAM  CAZ  CAL     0.00   0.0  0
 2DV  CONST_24  CAO  CBC  N    CA      0.00   0.0  0
 2DV  CONST_25  CBB  CBC  N    CA    180.00   0.0  0
 2DV  CONST_26  CAQ  CBA  N    CA    180.00   0.0  0
 2DV  CONST_27  CAW  CBA  N    CBC   180.00   0.0  0
 2DV  CONST_28  OAU  CAY  CAN  CAO   180.00   0.0  0
 2DV  CONST_29  CBB  CAP  CAY  OAU   180.00   0.0  0
 2DV  CONST_30  CAW  CBA  CAQ  CBB   180.00   0.0  0
 2DV  CONST_31  CAM  CAK  CAX  CAS   180.00   0.0  0
 2DV  CONST_32  CAL  CAJ  CAX  CAS   180.00   0.0  0
 2DV  CONST_33  CBE  CAZ  CAL  CAJ   180.00   0.0  0
 2DV  CONST_34  CAK  CAM  CAZ  CBE   180.00   0.0  0
 2DV  CONST_35  H4   CAO  CBC  N       0.00   0.0  0
 2DV  CONST_36  H10  CAQ  CBA  N     180.00   0.0  0
 2DV  CONST_37  H5   CAN  CAO  CBC   180.00   0.0  0
 2DV  CONST_38  H9   CAP  CBB  CBC   180.00   0.0  0
 2DV  CONST_39  H16  CAM  CAK  CAX   180.00   0.0  0
 2DV  CONST_40  H15  CAL  CAJ  CAX   180.00   0.0  0
 2DV  CONST_41  H17  CAK  CAX  CAJ   180.00   0.0  0
 2DV  CONST_42  H14  CAJ  CAL  CAZ   180.00   0.0  0
 2DV  CONST_43  SBF  NAT  CAW  CBA   180.00   0.0  0
 2DV  CONST_44  H11  NAT  CAW  CBA     0.00   0.0  0
 2DV  CONST_45  SBF  NAT  CAW  OAC     0.00   0.0  0
 2DV  Var_01    CBC  N    CA   C    -114.33  30.0  2
 2DV  Var_02    OAC  CAW  CBA  N      31.85  30.0  2
 2DV  Var_03    CAP  CAY  OAU  CAA   178.01  30.0  2
 2DV  Var_04    CAK  CAX  CAS  SBF    90.78  30.0  2
 2DV  Var_05    FAG  CBE  CAZ  CAL    99.11  30.0  2
 2DV  Var_06    N    CA   C    O      -3.73  30.0  2
 2DV  Var_07    CAX  CAS  SBF  NAT   178.30  30.0  3
 2DV  Var_08    H6   CAA  OAU  CAY   -60.50  30.0  3
 2DV  Var_09    OAD  SBF  NAT  CAW  -178.11  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
 2DV  plan-1  CAS  0.020
 2DV  plan-1  CAX  0.020
 2DV  plan-1  CAJ  0.020
 2DV  plan-1  CAL  0.020
 2DV  plan-1  CAZ  0.020
 2DV  plan-1  CBE  0.020
 2DV  plan-1  CAM  0.020
 2DV  plan-1  CAK  0.020
 2DV  plan-1  H14  0.020
 2DV  plan-1  H15  0.020
 2DV  plan-1  H16  0.020
 2DV  plan-1  H17  0.020
 2DV  plan-2  CA   0.020
 2DV  plan-2  N    0.020
 2DV  plan-2  CBC  0.020
 2DV  plan-2  CAO  0.020
 2DV  plan-2  CAN  0.020
 2DV  plan-2  CAY  0.020
 2DV  plan-2  OAU  0.020
 2DV  plan-2  CAP  0.020
 2DV  plan-2  CBB  0.020
 2DV  plan-2  CAQ  0.020
 2DV  plan-2  CBA  0.020
 2DV  plan-2  CAW  0.020
 2DV  plan-2  H4   0.020
 2DV  plan-2  H5   0.020
 2DV  plan-2  H9   0.020
 2DV  plan-2  H10  0.020
 2DV  plan-3  CBA  0.020
 2DV  plan-3  CAW  0.020
 2DV  plan-3  OAC  0.020
 2DV  plan-3  NAT  0.020
 2DV  plan-3  SBF  0.020
 2DV  plan-3  H11  0.020
 2DV  plan-4  O    0.020
 2DV  plan-4  C    0.020
 2DV  plan-4  OXT  0.020
 2DV  plan-4  CA   0.020

