# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 00:55:48 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: {2-[(benzylsulfonyl)carbamoyl]-5-methoxy-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)Cc3ccccc3
#
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
 2DU  2DU  '{2-[(benzylsulfonyl)carbamoyl]-5-methoxy-1H-indol-1-yl}acetic acid'  ligand  45  28  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2DU
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
 2DU  O    O  O      0  -0.579  -1.0262   2.2357  -1.5850
 2DU  C    C  C      0   0.423  -1.3718   3.0061  -0.6759
 2DU  OXT  O  OC    -1  -0.610  -1.2463   4.2428  -0.6253
 2DU  CA   C  CH2    0  -0.465  -2.0485   2.3909   0.5724
 2DU  N    N  NR5    0  -0.560  -2.2137   0.9576   0.5105
 2DU  CAZ  C  CR5    0   0.344  -3.4133   0.2966   0.4864
 2DU  CAM  C  C1     0  -0.304  -4.7098   0.7627   0.6874
 2DU  CAL  C  C1     0  -0.392  -5.7524  -0.1416   0.6216
 2DU  CAW  C  C      0   0.378  -5.5207  -1.5075   0.3596
 2DU  OAS  O  O2     0  -0.482  -6.5113  -2.4294   0.2918
 2DU  CAA  C  CH3    0  -0.434  -7.8436  -2.0138   0.4988
 2DU  CAN  C  C1     0  -0.450  -4.2341  -1.9730   0.1561
 2DU  CAY  C  CR5    0   0.088  -3.1705  -1.0672   0.2113
 2DU  CAO  C  CR15   0  -0.448  -1.7661  -1.2002   0.0419
 2DU  CAX  C  CR5    0   0.284  -1.2318   0.0511   0.2224
 2DU  CAU  C  C      0   0.551   0.1901   0.4208   0.2250
 2DU  OAC  O  O      0  -0.437   0.6716   1.2673   0.9461
 2DU  NAR  N  NC1    0  -0.831   0.9595  -0.3508  -0.6140
 2DU  SBB  S  S      0   1.384   2.6223  -0.1916  -0.7705
 2DU  OAD  O  OS     0  -0.650   2.9808  -1.1668  -1.7848
 2DU  OAE  O  OS     0  -0.630   2.9688   1.1997  -0.9718
 2DU  CAQ  C  CH2    0  -0.715   3.2543  -0.7349   0.8211
 2DU  CAV  C  CR6    0   0.106   4.7498  -0.6748   0.7892
 2DU  CAJ  C  CR16   0  -0.275   5.4157   0.4821   1.1829
 2DU  CAH  C  CR16   0  -0.242   6.8011   0.5398   1.1402
 2DU  CAG  C  CR16   0  -0.257   7.5305  -0.5554   0.6956
 2DU  CAI  C  CR16   0  -0.242   6.8700  -1.7102   0.2969
 2DU  CAK  C  CR16   0  -0.274   5.4846  -1.7680   0.3392
 2DU  H2   H  HCH2   0   0.263  -1.4834   2.6707   1.4622
 2DU  H3   H  HCH2   0   0.268  -3.0376   2.8337   0.6881
 2DU  H4   H  H      0   0.271  -4.9205   1.8032   0.8968
 2DU  H5   H  H      0   0.277  -6.7561   0.2265   0.7831
 2DU  H6   H  HCH3   0   0.224  -8.1650  -1.2717  -0.2373
 2DU  H7   H  HCH3   0   0.257  -8.4645  -2.9001   0.3894
 2DU  H8   H  HCH3   0   0.224  -7.9977  -1.6015   1.5001
 2DU  H9   H  H      0   0.253  -4.0593  -3.0231  -0.0449
 2DU  H10  H  HCR5   0   0.266  -1.2203  -2.1115  -0.1488
 2DU  H11  H  HNC1   0   0.448   0.5251  -1.0125  -1.2466
 2DU  H12  H  HCH2   0   0.333   2.8273  -0.0783   1.5788
 2DU  H13  H  HCH2   0   0.333   2.8789  -1.7473   0.9727
 2DU  H14  H  HCR6   0   0.259   4.8525   1.3362   1.5375
 2DU  H15  H  HCR6   0   0.262   7.3110   1.4402   1.4565
 2DU  H16  H  HCR6   0   0.262   8.6113  -0.5106   0.6643
 2DU  H17  H  HCR6   0   0.261   7.4331  -2.5676  -0.0477
 2DU  H18  H  HCR6   0   0.260   4.9733  -2.6713   0.0311

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
 2DU  OAS  CAA  single    1.411  0.020  1.411
 2DU  OAS  CAW  single    1.355  0.020  1.355
 2DU  CAL  CAW  aromatic  1.410  0.020  1.410
 2DU  CAL  CAM  aromatic  1.382  0.020  1.382
 2DU  CAW  CAN  aromatic  1.383  0.020  1.383
 2DU  CAM  CAZ  aromatic  1.392  0.020  1.392
 2DU  CAN  CAY  aromatic  1.398  0.020  1.398
 2DU  CAZ  CAY  aromatic  1.412  0.020  1.412
 2DU  CAZ  N    aromatic  1.370  0.020  1.370
 2DU  CAY  CAO  aromatic  1.421  0.020  1.421
 2DU  CA   N    single    1.444  0.020  1.444
 2DU  CA   C    single    1.547  0.020  1.547
 2DU  N    CAX  aromatic  1.367  0.020  1.367
 2DU  C    O    deloc     1.241  0.020  1.241
 2DU  C    OXT  deloc     1.244  0.020  1.244
 2DU  CAO  CAX  aromatic  1.372  0.020  1.372
 2DU  CAX  CAU  single    1.469  0.020  1.469
 2DU  CAU  OAC  double    1.212  0.020  1.212
 2DU  CAU  NAR  single    1.375  0.020  1.375
 2DU  NAR  SBB  single    1.678  0.020  1.678
 2DU  SBB  OAD  double    1.452  0.020  1.452
 2DU  SBB  OAE  double    1.448  0.020  1.448
 2DU  SBB  CAQ  single    1.797  0.020  1.797
 2DU  CAQ  CAV  single    1.497  0.020  1.497
 2DU  CAV  CAJ  aromatic  1.392  0.020  1.392
 2DU  CAV  CAK  aromatic  1.392  0.020  1.392
 2DU  CAJ  CAH  aromatic  1.387  0.020  1.387
 2DU  CAK  CAI  aromatic  1.387  0.020  1.387
 2DU  CAH  CAG  aromatic  1.389  0.020  1.389
 2DU  CAI  CAG  aromatic  1.389  0.020  1.389
 2DU  CA   H2   single    0.970  0.020  1.090
 2DU  CA   H3   single    0.970  0.020  1.090
 2DU  CAM  H4   single    0.930  0.020  1.080
 2DU  CAL  H5   single    0.930  0.020  1.080
 2DU  CAA  H6   single    0.970  0.020  1.090
 2DU  CAA  H7   single    0.970  0.020  1.090
 2DU  CAA  H8   single    0.970  0.020  1.090
 2DU  CAN  H9   single    0.930  0.020  1.080
 2DU  CAO  H10  single    0.930  0.020  1.080
 2DU  NAR  H11  single    0.860  0.020  1.020
 2DU  CAQ  H12  single    0.970  0.020  1.090
 2DU  CAQ  H13  single    0.970  0.020  1.090
 2DU  CAJ  H14  single    0.930  0.020  1.080
 2DU  CAH  H15  single    0.930  0.020  1.080
 2DU  CAG  H16  single    0.930  0.020  1.080
 2DU  CAI  H17  single    0.930  0.020  1.080
 2DU  CAK  H18  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
 2DU  CA   C    OXT  113.98  3.000
 2DU  OXT  C    O    128.24  3.000
 2DU  CA   C    O    117.78  3.000
 2DU  H3   CA   H2   106.22  3.000
 2DU  H3   CA   N    107.69  3.000
 2DU  H2   CA   N    110.42  3.000
 2DU  H3   CA   C    108.72  3.000
 2DU  H2   CA   C    109.25  3.000
 2DU  N    CA   C    114.21  3.000
 2DU  CAX  N    CAZ  107.77  3.000
 2DU  CAX  N    CA   125.80  3.000
 2DU  CAZ  N    CA   125.44  3.000
 2DU  CAY  CAZ  CAM  120.76  3.000
 2DU  CAY  CAZ  N    108.60  3.000
 2DU  CAM  CAZ  N    130.64  3.000
 2DU  H4   CAM  CAL  119.45  3.000
 2DU  H4   CAM  CAZ  122.08  3.000
 2DU  CAL  CAM  CAZ  118.47  3.000
 2DU  H5   CAL  CAW  120.67  3.000
 2DU  H5   CAL  CAM  118.07  3.000
 2DU  CAW  CAL  CAM  121.26  3.000
 2DU  CAN  CAW  OAS  116.34  3.000
 2DU  CAN  CAW  CAL  120.41  3.000
 2DU  OAS  CAW  CAL  123.25  3.000
 2DU  CAA  OAS  CAW  118.86  3.000
 2DU  H8   CAA  H7   108.59  3.000
 2DU  H8   CAA  H6   108.60  3.000
 2DU  H7   CAA  H6   108.52  3.000
 2DU  H8   CAA  OAS  112.23  3.000
 2DU  H7   CAA  OAS  106.52  3.000
 2DU  H6   CAA  OAS  112.25  3.000
 2DU  H9   CAN  CAY  120.84  3.000
 2DU  H9   CAN  CAW  120.23  3.000
 2DU  CAY  CAN  CAW  118.93  3.000
 2DU  CAO  CAY  CAN  133.36  3.000
 2DU  CAO  CAY  CAZ  106.47  3.000
 2DU  CAN  CAY  CAZ  120.17  3.000
 2DU  H10  CAO  CAX  126.60  3.000
 2DU  H10  CAO  CAY  126.86  3.000
 2DU  CAX  CAO  CAY  106.49  3.000
 2DU  CAU  CAX  CAO  127.33  3.000
 2DU  CAU  CAX  N    121.86  3.000
 2DU  CAO  CAX  N    110.65  3.000
 2DU  NAR  CAU  OAC  122.19  3.000
 2DU  NAR  CAU  CAX  113.52  3.000
 2DU  OAC  CAU  CAX  124.15  3.000
 2DU  H11  NAR  SBB  115.38  3.000
 2DU  H11  NAR  CAU  120.50  3.000
 2DU  SBB  NAR  CAU  123.92  3.000
 2DU  CAQ  SBB  OAE  109.25  3.000
 2DU  CAQ  SBB  OAD  109.20  3.000
 2DU  OAE  SBB  OAD  119.29  3.000
 2DU  CAQ  SBB  NAR  103.73  3.000
 2DU  OAE  SBB  NAR  109.96  3.000
 2DU  OAD  SBB  NAR  104.25  3.000
 2DU  H13  CAQ  H12  109.14  3.000
 2DU  H13  CAQ  CAV  112.59  3.000
 2DU  H12  CAQ  CAV  112.46  3.000
 2DU  H13  CAQ  SBB  106.43  3.000
 2DU  H12  CAQ  SBB  107.21  3.000
 2DU  CAV  CAQ  SBB  108.69  3.000
 2DU  CAK  CAV  CAJ  119.45  3.000
 2DU  CAK  CAV  CAQ  120.18  3.000
 2DU  CAJ  CAV  CAQ  120.35  3.000
 2DU  H14  CAJ  CAH  119.79  3.000
 2DU  H14  CAJ  CAV  119.96  3.000
 2DU  CAH  CAJ  CAV  120.25  3.000
 2DU  H15  CAH  CAG  120.15  3.000
 2DU  H15  CAH  CAJ  119.76  3.000
 2DU  CAG  CAH  CAJ  120.10  3.000
 2DU  H16  CAG  CAI  120.07  3.000
 2DU  H16  CAG  CAH  120.07  3.000
 2DU  CAI  CAG  CAH  119.86  3.000
 2DU  H17  CAI  CAK  119.76  3.000
 2DU  H17  CAI  CAG  120.18  3.000
 2DU  CAK  CAI  CAG  120.06  3.000
 2DU  H18  CAK  CAI  119.85  3.000
 2DU  H18  CAK  CAV  119.86  3.000
 2DU  CAI  CAK  CAV  120.29  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
 2DU  CONST_01  CAL  CAM  CAZ  N     180.00   0.0  0
 2DU  CONST_02  CAN  CAY  CAZ  N     180.00   0.0  0
 2DU  CONST_03  CAO  CAY  CAZ  N       0.00   0.0  0
 2DU  CONST_04  CAY  CAO  CAX  N       0.00   0.0  0
 2DU  CONST_05  CAW  CAL  CAM  CAZ     0.00   0.0  0
 2DU  CONST_06  CAW  CAN  CAY  CAZ     0.00   0.0  0
 2DU  CONST_07  CAX  CAO  CAY  CAZ     0.00   0.0  0
 2DU  CONST_08  CAO  CAX  N    CAZ     0.00   0.0  0
 2DU  CONST_09  CAN  CAW  CAL  CAM     0.00   0.0  0
 2DU  CONST_10  CAN  CAY  CAZ  CAM     0.00   0.0  0
 2DU  CONST_11  CAO  CAY  CAZ  CAM   180.00   0.0  0
 2DU  CONST_12  CAX  N    CAZ  CAM   180.00   0.0  0
 2DU  CONST_13  CAY  CAN  CAW  CAL     0.00   0.0  0
 2DU  CONST_14  CAY  CAZ  CAM  CAL     0.00   0.0  0
 2DU  CONST_15  CAO  CAY  CAN  CAW   180.00   0.0  0
 2DU  CONST_16  CAX  CAO  CAY  CAN   180.00   0.0  0
 2DU  CONST_17  CAX  N    CAZ  CAY     0.00   0.0  0
 2DU  CONST_18  CAG  CAH  CAJ  CAV     0.00   0.0  0
 2DU  CONST_19  CAG  CAI  CAK  CAV     0.00   0.0  0
 2DU  CONST_20  CAI  CAK  CAV  CAJ     0.00   0.0  0
 2DU  CONST_21  CAI  CAG  CAH  CAJ     0.00   0.0  0
 2DU  CONST_22  CAK  CAV  CAJ  CAH     0.00   0.0  0
 2DU  CONST_23  CAK  CAI  CAG  CAH     0.00   0.0  0
 2DU  CONST_24  CAM  CAZ  N    CA      0.00   0.0  0
 2DU  CONST_25  CAY  CAZ  N    CA    180.00   0.0  0
 2DU  CONST_26  CAO  CAX  N    CA    180.00   0.0  0
 2DU  CONST_27  CAU  CAX  N    CAZ   180.00   0.0  0
 2DU  CONST_28  OAS  CAW  CAL  CAM   180.00   0.0  0
 2DU  CONST_29  CAY  CAN  CAW  OAS   180.00   0.0  0
 2DU  CONST_30  CAU  CAX  CAO  CAY   180.00   0.0  0
 2DU  CONST_31  CAH  CAJ  CAV  CAQ   180.00   0.0  0
 2DU  CONST_32  CAI  CAK  CAV  CAQ   180.00   0.0  0
 2DU  CONST_33  H4   CAM  CAZ  N       0.00   0.0  0
 2DU  CONST_34  H10  CAO  CAX  N     180.00   0.0  0
 2DU  CONST_35  H5   CAL  CAM  CAZ   180.00   0.0  0
 2DU  CONST_36  H9   CAN  CAY  CAZ   180.00   0.0  0
 2DU  CONST_37  H15  CAH  CAJ  CAV   180.00   0.0  0
 2DU  CONST_38  H17  CAI  CAK  CAV   180.00   0.0  0
 2DU  CONST_39  H18  CAK  CAV  CAJ   180.00   0.0  0
 2DU  CONST_40  H16  CAG  CAH  CAJ   180.00   0.0  0
 2DU  CONST_41  H14  CAJ  CAH  CAG   180.00   0.0  0
 2DU  CONST_42  SBB  NAR  CAU  CAX   180.00   0.0  0
 2DU  CONST_43  H11  NAR  CAU  CAX     0.00   0.0  0
 2DU  CONST_44  SBB  NAR  CAU  OAC     0.00   0.0  0
 2DU  Var_01    CAZ  N    CA   C    -115.74  30.0  2
 2DU  Var_02    OAC  CAU  CAX  N      31.45  30.0  2
 2DU  Var_03    CAN  CAW  OAS  CAA   179.64  30.0  2
 2DU  Var_04    CAJ  CAV  CAQ  SBB    90.39  30.0  2
 2DU  Var_05    N    CA   C    O      -0.85  30.0  2
 2DU  Var_06    CAV  CAQ  SBB  NAR   178.36  30.0  3
 2DU  Var_07    H6   CAA  OAS  CAW    60.76  30.0  3
 2DU  Var_08    OAD  SBB  NAR  CAU  -178.06  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
 2DU  plan-1  CAQ  0.020
 2DU  plan-1  CAV  0.020
 2DU  plan-1  CAJ  0.020
 2DU  plan-1  CAH  0.020
 2DU  plan-1  CAG  0.020
 2DU  plan-1  CAI  0.020
 2DU  plan-1  CAK  0.020
 2DU  plan-1  H14  0.020
 2DU  plan-1  H15  0.020
 2DU  plan-1  H16  0.020
 2DU  plan-1  H17  0.020
 2DU  plan-1  H18  0.020
 2DU  plan-2  CA   0.020
 2DU  plan-2  N    0.020
 2DU  plan-2  CAZ  0.020
 2DU  plan-2  CAM  0.020
 2DU  plan-2  CAL  0.020
 2DU  plan-2  CAW  0.020
 2DU  plan-2  OAS  0.020
 2DU  plan-2  CAN  0.020
 2DU  plan-2  CAY  0.020
 2DU  plan-2  CAO  0.020
 2DU  plan-2  CAX  0.020
 2DU  plan-2  CAU  0.020
 2DU  plan-2  H4   0.020
 2DU  plan-2  H5   0.020
 2DU  plan-2  H9   0.020
 2DU  plan-2  H10  0.020
 2DU  plan-3  CAX  0.020
 2DU  plan-3  CAU  0.020
 2DU  plan-3  OAC  0.020
 2DU  plan-3  NAR  0.020
 2DU  plan-3  SBB  0.020
 2DU  plan-3  H11  0.020
 2DU  plan-4  O    0.020
 2DU  plan-4  C    0.020
 2DU  plan-4  OXT  0.020
 2DU  plan-4  CA   0.020

