# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 00:21:38 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: {5-methoxy-2-[(naphthalen-2-ylsulfonyl)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)c3ccc4ccccc4c3
#
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
 2DW  2DW  '{5-methoxy-2-[(naphthalen-2-ylsulfonyl)carbamoyl]-1H-indol-1-yl}acetic acid'  ligand  48  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_2DW
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
 2DW  O    O  O      0  -0.589  -1.0682  -2.6190   0.2493
 2DW  C    C  C      0   0.421  -1.1752  -2.5886   1.4834
 2DW  OXT  O  OC    -1  -0.622  -0.7846  -3.4310   2.3140
 2DW  CA   C  CH2    0  -0.472  -1.9175  -1.3849   2.1048
 2DW  N    N  NR5    0  -0.555  -2.2550  -0.3563   1.1506
 2DW  CBC  C  CR56   0   0.355  -3.4444  -0.2973   0.4848
 2DW  CAN  C  CR16   0  -0.301  -4.6090  -1.0474   0.6452
 2DW  CAI  C  CR16   0  -0.390  -5.6876  -0.7649  -0.1669
 2DW  CAW  C  CR6    0   0.380  -5.6282   0.2563  -1.1415
 2DW  OAT  O  O2     0  -0.481  -6.6658   0.5622  -1.9565
 2DW  CAA  C  CH3    0  -0.435  -7.8783  -0.1455  -1.8099
 2DW  CAO  C  CR16   0  -0.448  -4.4760   1.0008  -1.3040
 2DW  CBB  C  CR56   0   0.093  -3.3734   0.7241  -0.4870
 2DW  CAQ  C  CR15   0  -0.441  -2.0722   1.2740  -0.3924
 2DW  CAY  C  CR5    0   0.275  -1.4196   0.5822   0.6031
 2DW  CAV  C  C      0   0.546  -0.0300   0.7565   1.0378
 2DW  OAC  O  O      0  -0.415   0.6190  -0.0678   1.6429
 2DW  NAS  N  NC1    0  -0.842   0.5208   1.9684   0.6736
 2DW  SBE  S  S      0   1.397   2.1348   2.3449   0.9178
 2DW  OAD  O  OS     0  -0.643   2.2824   3.6433   0.2861
 2DW  OAE  O  OS     0  -0.622   2.4768   2.1856   2.3148
 2DW  CAX  C  CR6    0  -0.212   2.9766   1.1330  -0.0430
 2DW  CAP  C  CR16   0  -0.279   3.7294   0.1780   0.5780
 2DW  CBA  C  CR66   0   0.126   4.4231  -0.7742  -0.2016
 2DW  CAL  C  CR16   0  -0.301   5.2167  -1.7790   0.3976
 2DW  CAH  C  CR16   0  -0.253   5.8763  -2.6931  -0.3775
 2DW  CAG  C  CR16   0  -0.246   5.7715  -2.6416  -1.7830
 2DW  CAK  C  CR16   0  -0.306   5.0084  -1.6802  -2.3892
 2DW  CAZ  C  CR66   0   0.130   4.3155  -0.7228  -1.6154
 2DW  CAM  C  CR16   0  -0.303   3.5179   0.2842  -2.2119
 2DW  CAJ  C  CR16   0  -0.224   2.8609   1.2036  -1.4486
 2DW  H2   H  HCH2   0   0.263  -2.8495  -1.7378   2.5503
 2DW  H3   H  HCH2   0   0.268  -1.3393  -0.9617   2.9235
 2DW  H4   H  HCR6   0   0.271  -4.6857  -1.8420   1.3753
 2DW  H5   H  HCR6   0   0.279  -6.5871  -1.3519  -0.0410
 2DW  H6   H  HCH3   0   0.257  -8.5665   0.2644  -2.5457
 2DW  H7   H  HCH3   0   0.225  -7.7586  -1.2151  -2.0034
 2DW  H8   H  HCH3   0   0.225  -8.3133  -0.0160  -0.8151
 2DW  H9   H  HCR6   0   0.255  -4.4312   1.7841  -2.0508
 2DW  H10  H  HCR5   0   0.264  -1.6663   2.0593  -1.0111
 2DW  H11  H  HNC1   0   0.446  -0.0389   2.7053   0.2623
 2DW  H12  H  HCR6   0   0.285   3.8038   0.1340   1.6565
 2DW  H13  H  HCR6   0   0.266   5.2944  -1.8152   1.4772
 2DW  H14  H  HCR6   0   0.267   6.4809  -3.4612   0.0860
 2DW  H15  H  HCR6   0   0.268   6.2993  -3.3704  -2.3837
 2DW  H16  H  HCR6   0   0.264   4.9278  -1.6434  -3.4686
 2DW  H17  H  HCR6   0   0.271   3.4362   0.3226  -3.2908
 2DW  H18  H  HCR6   0   0.287   2.2605   1.9710  -1.9186

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
 2DW  CAH  CAG  aromatic  1.410  0.020  1.410
 2DW  CAH  CAL  aromatic  1.368  0.020  1.368
 2DW  CAG  CAK  aromatic  1.369  0.020  1.369
 2DW  CAL  CBA  aromatic  1.414  0.020  1.414
 2DW  CAK  CAZ  aromatic  1.413  0.020  1.413
 2DW  CBA  CAZ  aromatic  1.419  0.020  1.419
 2DW  CBA  CAP  aromatic  1.413  0.020  1.413
 2DW  CAZ  CAM  aromatic  1.416  0.020  1.416
 2DW  CAP  CAX  aromatic  1.365  0.020  1.365
 2DW  CAM  CAJ  aromatic  1.364  0.020  1.364
 2DW  CAX  CAJ  aromatic  1.412  0.020  1.412
 2DW  CAX  SBE  single    1.761  0.020  1.761
 2DW  OAD  SBE  double    1.451  0.020  1.451
 2DW  SBE  OAE  double    1.447  0.020  1.447
 2DW  SBE  NAS  single    1.675  0.020  1.675
 2DW  NAS  CAV  single    1.380  0.020  1.380
 2DW  OAC  CAV  double    1.211  0.020  1.211
 2DW  CAV  CAY  single    1.466  0.020  1.466
 2DW  CAY  CAQ  aromatic  1.377  0.020  1.377
 2DW  CAY  N    aromatic  1.371  0.020  1.371
 2DW  CAQ  CBB  aromatic  1.416  0.020  1.416
 2DW  O    C    deloc     1.239  0.020  1.239
 2DW  OXT  C    deloc     1.246  0.020  1.246
 2DW  C    CA   single    1.545  0.020  1.545
 2DW  N    CA   single    1.443  0.020  1.443
 2DW  N    CBC  aromatic  1.364  0.020  1.364
 2DW  CBB  CAO  aromatic  1.400  0.020  1.400
 2DW  CBB  CBC  aromatic  1.412  0.020  1.412
 2DW  CAO  CAW  aromatic  1.381  0.020  1.381
 2DW  CBC  CAN  aromatic  1.394  0.020  1.394
 2DW  CAW  OAT  single    1.354  0.020  1.354
 2DW  CAW  CAI  aromatic  1.413  0.020  1.413
 2DW  CAA  OAT  single    1.411  0.020  1.411
 2DW  CAN  CAI  aromatic  1.379  0.020  1.379
 2DW  CA   H2   single    0.970  0.020  1.090
 2DW  CA   H3   single    0.970  0.020  1.090
 2DW  CAN  H4   single    0.930  0.020  1.080
 2DW  CAI  H5   single    0.930  0.020  1.080
 2DW  CAA  H6   single    0.970  0.020  1.090
 2DW  CAA  H7   single    0.970  0.020  1.090
 2DW  CAA  H8   single    0.970  0.020  1.090
 2DW  CAO  H9   single    0.930  0.020  1.080
 2DW  CAQ  H10  single    0.930  0.020  1.080
 2DW  NAS  H11  single    0.860  0.020  1.020
 2DW  CAP  H12  single    0.930  0.020  1.080
 2DW  CAL  H13  single    0.930  0.020  1.080
 2DW  CAH  H14  single    0.930  0.020  1.080
 2DW  CAG  H15  single    0.930  0.020  1.080
 2DW  CAK  H16  single    0.930  0.020  1.080
 2DW  CAM  H17  single    0.930  0.020  1.080
 2DW  CAJ  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
 2DW  CA   C    OXT  114.17  3.000
 2DW  CA   C    O    117.47  3.000
 2DW  OXT  C    O    128.34  3.000
 2DW  H3   CA   H2   105.81  3.000
 2DW  H3   CA   N    110.16  3.000
 2DW  H2   CA   N    107.50  3.000
 2DW  H3   CA   C    110.51  3.000
 2DW  H2   CA   C    108.81  3.000
 2DW  N    CA   C    113.69  3.000
 2DW  CAY  N    CBC  107.87  3.000
 2DW  CBC  N    CA   123.87  3.000
 2DW  CAY  N    CA   127.57  3.000
 2DW  CBB  CBC  CAN  120.69  3.000
 2DW  CAN  CBC  N    130.44  3.000
 2DW  CBB  CBC  N    108.86  3.000
 2DW  H4   CAN  CAI  119.49  3.000
 2DW  H4   CAN  CBC  122.13  3.000
 2DW  CAI  CAN  CBC  118.37  3.000
 2DW  H5   CAI  CAW  120.50  3.000
 2DW  H5   CAI  CAN  118.08  3.000
 2DW  CAW  CAI  CAN  121.42  3.000
 2DW  CAO  CAW  OAT  116.52  3.000
 2DW  OAT  CAW  CAI  123.10  3.000
 2DW  CAO  CAW  CAI  120.38  3.000
 2DW  CAA  OAT  CAW  118.84  3.000
 2DW  H8   CAA  H7   108.68  3.000
 2DW  H8   CAA  H6   108.61  3.000
 2DW  H7   CAA  H6   108.55  3.000
 2DW  H8   CAA  OAT  112.14  3.000
 2DW  H7   CAA  OAT  112.21  3.000
 2DW  H6   CAA  OAT  106.52  3.000
 2DW  H9   CAO  CBB  120.84  3.000
 2DW  H9   CAO  CAW  120.36  3.000
 2DW  CBB  CAO  CAW  118.80  3.000
 2DW  CAQ  CBB  CAO  133.33  3.000
 2DW  CAO  CBB  CBC  120.34  3.000
 2DW  CAQ  CBB  CBC  106.34  3.000
 2DW  H10  CAQ  CAY  127.01  3.000
 2DW  H10  CAQ  CBB  126.16  3.000
 2DW  CAY  CAQ  CBB  106.79  3.000
 2DW  CAV  CAY  CAQ  127.14  3.000
 2DW  CAQ  CAY  N    110.12  3.000
 2DW  CAV  CAY  N    122.72  3.000
 2DW  NAS  CAV  OAC  121.04  3.000
 2DW  OAC  CAV  CAY  125.10  3.000
 2DW  NAS  CAV  CAY  113.85  3.000
 2DW  H11  NAS  SBE  115.35  3.000
 2DW  H11  NAS  CAV  121.71  3.000
 2DW  SBE  NAS  CAV  122.91  3.000
 2DW  CAX  SBE  OAE  109.76  3.000
 2DW  OAE  SBE  OAD  119.65  3.000
 2DW  CAX  SBE  OAD  109.24  3.000
 2DW  OAE  SBE  NAS  110.10  3.000
 2DW  OAD  SBE  NAS  103.62  3.000
 2DW  CAX  SBE  NAS  103.08  3.000
 2DW  CAJ  CAX  CAP  122.20  3.000
 2DW  CAJ  CAX  SBE  118.00  3.000
 2DW  CAP  CAX  SBE  119.79  3.000
 2DW  H12  CAP  CBA  119.27  3.000
 2DW  H12  CAP  CAX  121.31  3.000
 2DW  CBA  CAP  CAX  119.42  3.000
 2DW  CAZ  CBA  CAL  119.38  3.000
 2DW  CAZ  CBA  CAP  119.23  3.000
 2DW  CAL  CBA  CAP  121.39  3.000
 2DW  H13  CAL  CAH  120.52  3.000
 2DW  H13  CAL  CBA  119.11  3.000
 2DW  CAH  CAL  CBA  120.36  3.000
 2DW  H14  CAH  CAG  119.63  3.000
 2DW  H14  CAH  CAL  120.08  3.000
 2DW  CAG  CAH  CAL  120.29  3.000
 2DW  H15  CAG  CAK  119.94  3.000
 2DW  H15  CAG  CAH  119.50  3.000
 2DW  CAK  CAG  CAH  120.56  3.000
 2DW  H16  CAK  CAZ  119.11  3.000
 2DW  H16  CAK  CAG  120.44  3.000
 2DW  CAZ  CAK  CAG  120.45  3.000
 2DW  CAM  CAZ  CAK  121.83  3.000
 2DW  CAM  CAZ  CBA  119.21  3.000
 2DW  CAK  CAZ  CBA  118.95  3.000
 2DW  H17  CAM  CAJ  119.84  3.000
 2DW  H17  CAM  CAZ  119.17  3.000
 2DW  CAJ  CAM  CAZ  120.99  3.000
 2DW  H18  CAJ  CAM  120.16  3.000
 2DW  H18  CAJ  CAX  120.89  3.000
 2DW  CAM  CAJ  CAX  118.94  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
 2DW  CONST_01  CBB  CAQ  CAY  N       0.00   0.0  0
 2DW  CONST_02  CAQ  CBB  CBC  N       0.00   0.0  0
 2DW  CONST_03  CAO  CBB  CBC  N     180.00   0.0  0
 2DW  CONST_04  CAI  CAN  CBC  N     180.00   0.0  0
 2DW  CONST_05  CAQ  CAY  N    CBC     0.00   0.0  0
 2DW  CONST_06  CAY  CAQ  CBB  CBC     0.00   0.0  0
 2DW  CONST_07  CAW  CAO  CBB  CBC     0.00   0.0  0
 2DW  CONST_08  CAW  CAI  CAN  CBC     0.00   0.0  0
 2DW  CONST_09  CAY  N    CBC  CAN   180.00   0.0  0
 2DW  CONST_10  CAQ  CBB  CBC  CAN   180.00   0.0  0
 2DW  CONST_11  CAO  CBB  CBC  CAN     0.00   0.0  0
 2DW  CONST_12  CAO  CAW  CAI  CAN     0.00   0.0  0
 2DW  CONST_13  CBB  CAO  CAW  CAI     0.00   0.0  0
 2DW  CONST_14  CBB  CBC  CAN  CAI     0.00   0.0  0
 2DW  CONST_15  CAQ  CBB  CAO  CAW   180.00   0.0  0
 2DW  CONST_16  CAY  CAQ  CBB  CAO   180.00   0.0  0
 2DW  CONST_17  CAY  N    CBC  CBB     0.00   0.0  0
 2DW  CONST_18  CAL  CBA  CAP  CAX   180.00   0.0  0
 2DW  CONST_19  CAZ  CBA  CAP  CAX     0.00   0.0  0
 2DW  CONST_20  CAZ  CAM  CAJ  CAX     0.00   0.0  0
 2DW  CONST_21  CAH  CAL  CBA  CAP   180.00   0.0  0
 2DW  CONST_22  CAK  CAZ  CBA  CAP   180.00   0.0  0
 2DW  CONST_23  CAM  CAZ  CBA  CAP     0.00   0.0  0
 2DW  CONST_24  CAM  CAJ  CAX  CAP     0.00   0.0  0
 2DW  CONST_25  CAG  CAH  CAL  CBA     0.00   0.0  0
 2DW  CONST_26  CAG  CAK  CAZ  CBA     0.00   0.0  0
 2DW  CONST_27  CAJ  CAM  CAZ  CBA     0.00   0.0  0
 2DW  CONST_28  CAJ  CAX  CAP  CBA     0.00   0.0  0
 2DW  CONST_29  CAK  CAG  CAH  CAL     0.00   0.0  0
 2DW  CONST_30  CAK  CAZ  CBA  CAL     0.00   0.0  0
 2DW  CONST_31  CAM  CAZ  CBA  CAL   180.00   0.0  0
 2DW  CONST_32  CAZ  CAK  CAG  CAH     0.00   0.0  0
 2DW  CONST_33  CAZ  CBA  CAL  CAH     0.00   0.0  0
 2DW  CONST_34  CAM  CAZ  CAK  CAG   180.00   0.0  0
 2DW  CONST_35  CAJ  CAM  CAZ  CAK   180.00   0.0  0
 2DW  CONST_36  CAQ  CAY  N    CA    180.00   0.0  0
 2DW  CONST_37  CBB  CBC  N    CA    180.00   0.0  0
 2DW  CONST_38  CAN  CBC  N    CA      0.00   0.0  0
 2DW  CONST_39  CAV  CAY  N    CBC   180.00   0.0  0
 2DW  CONST_40  OAT  CAW  CAI  CAN   180.00   0.0  0
 2DW  CONST_41  CBB  CAO  CAW  OAT   180.00   0.0  0
 2DW  CONST_42  CAV  CAY  CAQ  CBB   180.00   0.0  0
 2DW  CONST_43  CBA  CAP  CAX  SBE   180.00   0.0  0
 2DW  CONST_44  CAM  CAJ  CAX  SBE   180.00   0.0  0
 2DW  CONST_45  H10  CAQ  CAY  N     180.00   0.0  0
 2DW  CONST_46  H4   CAN  CBC  N       0.00   0.0  0
 2DW  CONST_47  H9   CAO  CBB  CBC   180.00   0.0  0
 2DW  CONST_48  H5   CAI  CAN  CBC   180.00   0.0  0
 2DW  CONST_49  H17  CAM  CAJ  CAX   180.00   0.0  0
 2DW  CONST_50  H13  CAL  CBA  CAP     0.00   0.0  0
 2DW  CONST_51  H18  CAJ  CAX  CAP   180.00   0.0  0
 2DW  CONST_52  H14  CAH  CAL  CBA   180.00   0.0  0
 2DW  CONST_53  H16  CAK  CAZ  CBA   180.00   0.0  0
 2DW  CONST_54  H15  CAG  CAH  CAL   180.00   0.0  0
 2DW  CONST_55  H12  CAP  CBA  CAL     0.00   0.0  0
 2DW  CONST_56  SBE  NAS  CAV  CAY   180.00   0.0  0
 2DW  CONST_57  H11  NAS  CAV  CAY     0.00   0.0  0
 2DW  CONST_58  SBE  NAS  CAV  OAC     0.00   0.0  0
 2DW  Var_01    CAY  N    CA   C     -76.86  30.0  3
 2DW  Var_02    NAS  CAV  CAY  N    -161.91  30.0  2
 2DW  Var_03    CAO  CAW  OAT  CAA  -178.44  30.0  2
 2DW  Var_04    CAP  CAX  SBE  NAS  -112.82  30.0  2
 2DW  Var_05    N    CA   C    O      -7.11  30.0  3
 2DW  Var_06    CAX  SBE  NAS  CAV    61.31  30.0  1
 2DW  Var_07    H6   CAA  OAT  CAW   179.33  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
 2DW  plan-1  CA   0.020
 2DW  plan-1  N    0.020
 2DW  plan-1  CBC  0.020
 2DW  plan-1  CAN  0.020
 2DW  plan-1  CAI  0.020
 2DW  plan-1  CAW  0.020
 2DW  plan-1  OAT  0.020
 2DW  plan-1  CAO  0.020
 2DW  plan-1  CBB  0.020
 2DW  plan-1  CAQ  0.020
 2DW  plan-1  CAY  0.020
 2DW  plan-1  CAV  0.020
 2DW  plan-1  H4   0.020
 2DW  plan-1  H5   0.020
 2DW  plan-1  H9   0.020
 2DW  plan-1  H10  0.020
 2DW  plan-2  SBE  0.020
 2DW  plan-2  CAX  0.020
 2DW  plan-2  CAP  0.020
 2DW  plan-2  CBA  0.020
 2DW  plan-2  CAL  0.020
 2DW  plan-2  CAH  0.020
 2DW  plan-2  CAG  0.020
 2DW  plan-2  CAK  0.020
 2DW  plan-2  CAZ  0.020
 2DW  plan-2  CAM  0.020
 2DW  plan-2  CAJ  0.020
 2DW  plan-2  H12  0.020
 2DW  plan-2  H13  0.020
 2DW  plan-2  H14  0.020
 2DW  plan-2  H15  0.020
 2DW  plan-2  H16  0.020
 2DW  plan-2  H17  0.020
 2DW  plan-2  H18  0.020
 2DW  plan-3  CAY  0.020
 2DW  plan-3  CAV  0.020
 2DW  plan-3  OAC  0.020
 2DW  plan-3  NAS  0.020
 2DW  plan-3  SBE  0.020
 2DW  plan-3  H11  0.020
 2DW  plan-4  O    0.020
 2DW  plan-4  C    0.020
 2DW  plan-4  OXT  0.020
 2DW  plan-4  CA   0.020

