# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 10:12:31 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: [2-({[5-(acetylamino)-1,3,4-thiadiazol-2-yl]sulfonyl}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)c3sc(NC(C)=O)nn3
#
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
 2DN  2DN  '[2-({[5-(acetylamino)-1,3,4-thiadiazol-2-yl]sulfonyl}carbamoyl)-5-methoxy-1H-indol-1-yl]acetic acid'  ligand  45  30  .  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_2DN
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
 2DN  OXT  O  OH1   0  -0.589  -0.5506  -2.2169   3.3273
 2DN  C    C  C     0   0.551  -1.0679  -1.8255   2.1741
 2DN  O    O  O     0  -0.428  -0.8567  -2.3494   1.1141
 2DN  CA   C  CH2   0  -0.459  -2.0090  -0.6578   2.3769
 2DN  N    N  NR5   0  -0.584  -2.3804  -0.0530   1.1296
 2DN  CBB  C  CR56  0   0.364  -3.5678  -0.2670   0.4849
 2DN  CAJ  C  CR16  0  -0.294  -4.6638  -1.0505   0.8399
 2DN  CAI  C  CR16  0  -0.385  -5.7510  -1.0716  -0.0086
 2DN  CAW  C  CR6   0   0.387  -5.7682  -0.3223  -1.2064
 2DN  OAR  O  O2    0  -0.479  -6.8161  -0.3151  -2.0600
 2DN  CAA  C  CH3   0  -0.437  -7.9524  -1.0971  -1.7566
 2DN  CAK  C  CR16  0  -0.441  -4.6803   0.4521  -1.5605
 2DN  CBA  C  CR56  0   0.096  -3.5707   0.4819  -0.7091
 2DN  CAL  C  CR15  0  -0.421  -2.3233   1.1515  -0.7696
 2DN  CAY  C  CR5   0   0.287  -1.6230   0.7983   0.3574
 2DN  CAV  C  C     0   0.565  -0.2564   1.1624   0.7221
 2DN  OAE  O  O     0  -0.429   0.4017   0.5939   1.5694
 2DN  NAQ  N  NC1   0  -0.839   0.2741   2.2100  -0.0005
 2DN  SBD  S  S     0   1.405   1.8441   2.7333   0.1916
 2DN  OAF  O  OS    0  -0.607   2.0046   3.7839  -0.7827
 2DN  OAG  O  OS    0  -0.602   2.1263   2.9384   1.5900
 2DN  CAZ  C  CR5   0  -0.164   2.8077   1.3470  -0.3224
 2DN  SAS  S  S2    0   0.305   3.2036   0.0288   0.7029
 2DN  NAO  N  N     0  -0.169   3.3192   1.2924  -1.5003
 2DN  NAN  N  N     0  -0.266   4.0708   0.2053  -1.7004
 2DN  CAX  C  CR5   0   0.349   4.1233  -0.5581  -0.6436
 2DN  NAP  N  NH1   0  -0.704   4.8003  -1.7331  -0.5388
 2DN  CAT  C  C     0   0.511   5.4169  -2.4290  -1.5708
 2DN  OAC  O  O     0  -0.408   5.4188  -2.0358  -2.7099
 2DN  CAB  C  CH3   0  -0.796   6.0642  -3.7001  -1.1011
 2DN  H1   H  HOH1  0   0.487   0.0147  -2.9935   3.1983
 2DN  H2   H  HCH2  0   0.323  -2.9110  -1.0263   2.8703
 2DN  H3   H  HCH2  0   0.318  -1.5755   0.0724   3.0577
 2DN  H4   H  HCR6  0   0.278  -4.6805  -1.6427   1.7452
 2DN  H5   H  HCR6  0   0.285  -6.5966  -1.6862   0.2677
 2DN  H6   H  HCH3  0   0.226  -8.4168  -0.8016  -0.8119
 2DN  H7   H  HCH3  0   0.259  -8.6649  -0.9292  -2.5606
 2DN  H8   H  HCH3  0   0.227  -7.7181  -2.1642  -1.7147
 2DN  H9   H  HCR6  0   0.261  -4.6907   1.0260  -2.4788
 2DN  H10  H  HCR5  0   0.273  -1.9854   1.7886  -1.5725
 2DN  H11  H  HNC1  0   0.459  -0.2575   2.6878  -0.7188
 2DN  H12  H  HNH1  0   0.444   4.8359  -2.1601   0.3759
 2DN  H13  H  HCH3  0   0.280   5.3380  -4.3430  -0.6022
 2DN  H14  H  HCH3  0   0.278   6.4915  -4.2352  -1.9438
 2DN  H15  H  HCH3  0   0.283   6.8552  -3.4806  -0.3824

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
 2DN  OAF  SBD  double    1.442  0.020  1.442
 2DN  CAB  CAT  single    1.502  0.020  1.502
 2DN  OAC  CAT  double    1.205  0.020  1.205
 2DN  CAT  NAP  single    1.389  0.020  1.389
 2DN  NAP  CAX  single    1.360  0.020  1.360
 2DN  NAN  CAX  aromatic  1.305  0.020  1.305
 2DN  NAN  NAO  aromatic  1.337  0.020  1.337
 2DN  CAX  SAS  aromatic  1.733  0.020  1.733
 2DN  NAO  CAZ  aromatic  1.285  0.020  1.285
 2DN  SAS  CAZ  aromatic  1.716  0.020  1.716
 2DN  CAZ  SBD  single    1.765  0.020  1.765
 2DN  SBD  OAG  double    1.441  0.020  1.441
 2DN  SBD  NAQ  single    1.666  0.020  1.666
 2DN  NAQ  CAV  single    1.379  0.020  1.379
 2DN  CAV  OAE  double    1.214  0.020  1.214
 2DN  CAV  CAY  single    1.461  0.020  1.461
 2DN  CAY  CAL  aromatic  1.373  0.020  1.373
 2DN  CAY  N    aromatic  1.376  0.020  1.376
 2DN  CAL  CBA  aromatic  1.417  0.020  1.417
 2DN  O    C    double    1.201  0.020  1.201
 2DN  C    OXT  single    1.323  0.020  1.323
 2DN  C    CA   single    1.513  0.020  1.513
 2DN  N    CA   single    1.435  0.020  1.435
 2DN  N    CBB  aromatic  1.368  0.020  1.368
 2DN  CBA  CAK  aromatic  1.399  0.020  1.399
 2DN  CBA  CBB  aromatic  1.409  0.020  1.409
 2DN  CAK  CAW  aromatic  1.382  0.020  1.382
 2DN  CBB  CAJ  aromatic  1.393  0.020  1.393
 2DN  CAW  OAR  single    1.352  0.020  1.352
 2DN  CAW  CAI  aromatic  1.413  0.020  1.413
 2DN  CAJ  CAI  aromatic  1.379  0.020  1.379
 2DN  CAA  OAR  single    1.412  0.020  1.412
 2DN  OXT  H1   single    0.850  0.020  0.980
 2DN  CA   H2   single    0.970  0.020  1.090
 2DN  CA   H3   single    0.970  0.020  1.090
 2DN  CAJ  H4   single    0.930  0.020  1.080
 2DN  CAI  H5   single    0.930  0.020  1.080
 2DN  CAA  H6   single    0.970  0.020  1.090
 2DN  CAA  H7   single    0.970  0.020  1.090
 2DN  CAA  H8   single    0.970  0.020  1.090
 2DN  CAK  H9   single    0.930  0.020  1.080
 2DN  CAL  H10  single    0.930  0.020  1.080
 2DN  NAQ  H11  single    0.860  0.020  1.020
 2DN  NAP  H12  single    0.860  0.020  1.020
 2DN  CAB  H13  single    0.970  0.020  1.090
 2DN  CAB  H14  single    0.970  0.020  1.090
 2DN  CAB  H15  single    0.970  0.020  1.090

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
 2DN  H1   OXT  C    110.43  3.000
 2DN  CA   C    O    124.34  3.000
 2DN  CA   C    OXT  110.77  3.000
 2DN  O    C    OXT  124.85  3.000
 2DN  H3   CA   H2   105.82  3.000
 2DN  H3   CA   N    111.35  3.000
 2DN  H2   CA   N    108.73  3.000
 2DN  H3   CA   C    110.72  3.000
 2DN  H2   CA   C    108.28  3.000
 2DN  N    CA   C    111.70  3.000
 2DN  CAY  N    CBB  108.06  3.000
 2DN  CBB  N    CA   124.64  3.000
 2DN  CAY  N    CA   127.29  3.000
 2DN  CBA  CBB  CAJ  120.87  3.000
 2DN  CAJ  CBB  N    130.59  3.000
 2DN  CBA  CBB  N    108.54  3.000
 2DN  H4   CAJ  CAI  119.62  3.000
 2DN  H4   CAJ  CBB  122.22  3.000
 2DN  CAI  CAJ  CBB  118.16  3.000
 2DN  H5   CAI  CAW  120.57  3.000
 2DN  H5   CAI  CAJ  117.90  3.000
 2DN  CAW  CAI  CAJ  121.53  3.000
 2DN  CAK  CAW  OAR  116.46  3.000
 2DN  OAR  CAW  CAI  123.21  3.000
 2DN  CAK  CAW  CAI  120.33  3.000
 2DN  CAA  OAR  CAW  119.02  3.000
 2DN  H8   CAA  H7   108.63  3.000
 2DN  H8   CAA  H6   108.77  3.000
 2DN  H7   CAA  H6   108.59  3.000
 2DN  H8   CAA  OAR  112.10  3.000
 2DN  H7   CAA  OAR  106.43  3.000
 2DN  H6   CAA  OAR  112.19  3.000
 2DN  H9   CAK  CBA  120.83  3.000
 2DN  H9   CAK  CAW  120.45  3.000
 2DN  CBA  CAK  CAW  118.72  3.000
 2DN  CAL  CBA  CAK  133.02  3.000
 2DN  CAK  CBA  CBB  120.39  3.000
 2DN  CAL  CBA  CBB  106.58  3.000
 2DN  H10  CAL  CAY  127.07  3.000
 2DN  H10  CAL  CBA  125.90  3.000
 2DN  CAY  CAL  CBA  107.00  3.000
 2DN  CAV  CAY  CAL  128.17  3.000
 2DN  CAL  CAY  N    109.81  3.000
 2DN  CAV  CAY  N    121.93  3.000
 2DN  NAQ  CAV  OAE  120.86  3.000
 2DN  OAE  CAV  CAY  124.38  3.000
 2DN  NAQ  CAV  CAY  114.74  3.000
 2DN  H11  NAQ  SBD  115.34  3.000
 2DN  H11  NAQ  CAV  121.86  3.000
 2DN  SBD  NAQ  CAV  122.74  3.000
 2DN  CAZ  SBD  OAG  106.71  3.000
 2DN  OAG  SBD  OAF  122.01  3.000
 2DN  CAZ  SBD  OAF  108.35  3.000
 2DN  OAG  SBD  NAQ  109.94  3.000
 2DN  CAZ  SBD  NAQ  103.55  3.000
 2DN  OAF  SBD  NAQ  104.82  3.000
 2DN  NAO  CAZ  SAS  115.03  3.000
 2DN  SAS  CAZ  SBD  123.73  3.000
 2DN  NAO  CAZ  SBD  121.17  3.000
 2DN  CAX  SAS  CAZ   85.32  3.000
 2DN  NAN  NAO  CAZ  113.30  3.000
 2DN  CAX  NAN  NAO  112.16  3.000
 2DN  NAP  CAX  NAN  126.01  3.000
 2DN  NAN  CAX  SAS  114.19  3.000
 2DN  NAP  CAX  SAS  119.79  3.000
 2DN  H12  NAP  CAT  116.45  3.000
 2DN  H12  NAP  CAX  116.91  3.000
 2DN  CAT  NAP  CAX  126.62  3.000
 2DN  CAB  CAT  OAC  124.83  3.000
 2DN  OAC  CAT  NAP  122.65  3.000
 2DN  CAB  CAT  NAP  112.52  3.000
 2DN  H15  CAB  H14  108.97  3.000
 2DN  H15  CAB  H13  107.45  3.000
 2DN  H14  CAB  H13  109.06  3.000
 2DN  H15  CAB  CAT  110.38  3.000
 2DN  H14  CAB  CAT  110.12  3.000
 2DN  H13  CAB  CAT  110.79  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
 2DN  CONST_01  CBA  CAL  CAY  N       0.00   0.0  0
 2DN  CONST_02  CAL  CBA  CBB  N       0.00   0.0  0
 2DN  CONST_03  CAK  CBA  CBB  N     180.00   0.0  0
 2DN  CONST_04  CAI  CAJ  CBB  N     180.00   0.0  0
 2DN  CONST_05  CAL  CAY  N    CBB     0.00   0.0  0
 2DN  CONST_06  CAY  CAL  CBA  CBB     0.00   0.0  0
 2DN  CONST_07  CAW  CAK  CBA  CBB     0.00   0.0  0
 2DN  CONST_08  CAW  CAI  CAJ  CBB     0.00   0.0  0
 2DN  CONST_09  CAY  N    CBB  CAJ   180.00   0.0  0
 2DN  CONST_10  CAL  CBA  CBB  CAJ   180.00   0.0  0
 2DN  CONST_11  CAK  CBA  CBB  CAJ     0.00   0.0  0
 2DN  CONST_12  CAK  CAW  CAI  CAJ     0.00   0.0  0
 2DN  CONST_13  CBA  CAK  CAW  CAI     0.00   0.0  0
 2DN  CONST_14  CBA  CBB  CAJ  CAI     0.00   0.0  0
 2DN  CONST_15  CAL  CBA  CAK  CAW   180.00   0.0  0
 2DN  CONST_16  CAY  CAL  CBA  CAK   180.00   0.0  0
 2DN  CONST_17  CAY  N    CBB  CBA     0.00   0.0  0
 2DN  CONST_18  CAX  NAN  NAO  CAZ     0.00   0.0  0
 2DN  CONST_19  NAN  CAX  SAS  CAZ     0.00   0.0  0
 2DN  CONST_20  NAO  NAN  CAX  SAS     0.00   0.0  0
 2DN  CONST_21  NAN  NAO  CAZ  SAS     0.00   0.0  0
 2DN  CONST_22  CAX  SAS  CAZ  NAO     0.00   0.0  0
 2DN  CONST_23  CAL  CAY  N    CA    180.00   0.0  0
 2DN  CONST_24  CBA  CBB  N    CA    180.00   0.0  0
 2DN  CONST_25  CAJ  CBB  N    CA      0.00   0.0  0
 2DN  CONST_26  CAV  CAY  N    CBB   180.00   0.0  0
 2DN  CONST_27  OAR  CAW  CAI  CAJ   180.00   0.0  0
 2DN  CONST_28  CBA  CAK  CAW  OAR   180.00   0.0  0
 2DN  CONST_29  CAV  CAY  CAL  CBA   180.00   0.0  0
 2DN  CONST_30  NAN  NAO  CAZ  SBD   180.00   0.0  0
 2DN  CONST_31  CAX  SAS  CAZ  SBD   180.00   0.0  0
 2DN  CONST_32  NAP  CAX  SAS  CAZ   180.00   0.0  0
 2DN  CONST_33  NAP  CAX  NAN  NAO   180.00   0.0  0
 2DN  CONST_34  H10  CAL  CAY  N     180.00   0.0  0
 2DN  CONST_35  H4   CAJ  CBB  N       0.00   0.0  0
 2DN  CONST_36  H9   CAK  CBA  CBB   180.00   0.0  0
 2DN  CONST_37  H5   CAI  CAJ  CBB   180.00   0.0  0
 2DN  CONST_38  CAT  NAP  CAX  SAS   180.00   0.0  0
 2DN  CONST_39  CAT  NAP  CAX  NAN     0.00   0.0  0
 2DN  CONST_40  H12  NAP  CAX  SAS     0.00   0.0  0
 2DN  CONST_41  SBD  NAQ  CAV  CAY   180.00   0.0  0
 2DN  CONST_42  CAB  CAT  NAP  CAX   180.00   0.0  0
 2DN  CONST_43  OAC  CAT  NAP  CAX     0.00   0.0  0
 2DN  CONST_44  H11  NAQ  CAV  CAY     0.00   0.0  0
 2DN  CONST_45  SBD  NAQ  CAV  OAE     0.00   0.0  0
 2DN  CONST_46  H1   OXT  C    O       0.00   0.0  0
 2DN  Var_01    CAY  N    CA   C     -77.17  30.0  2
 2DN  Var_02    NAQ  CAV  CAY  N    -168.12  30.0  2
 2DN  Var_03    CAK  CAW  OAR  CAA   179.46  30.0  2
 2DN  Var_04    NAO  CAZ  SBD  NAQ    99.32  30.0  1
 2DN  Var_05    N    CA   C    OXT   168.82  30.0  3
 2DN  Var_06    CAZ  SBD  NAQ  CAV    63.82  30.0  2
 2DN  Var_07    H6   CAA  OAR  CAW    60.54  30.0  3
 2DN  Var_08    H13  CAB  CAT  NAP    56.54  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
 2DN  plan-1  SBD  0.020
 2DN  plan-1  CAZ  0.020
 2DN  plan-1  SAS  0.020
 2DN  plan-1  NAO  0.020
 2DN  plan-1  NAN  0.020
 2DN  plan-1  CAX  0.020
 2DN  plan-1  NAP  0.020
 2DN  plan-2  CA   0.020
 2DN  plan-2  N    0.020
 2DN  plan-2  CBB  0.020
 2DN  plan-2  CAJ  0.020
 2DN  plan-2  CAI  0.020
 2DN  plan-2  CAW  0.020
 2DN  plan-2  OAR  0.020
 2DN  plan-2  CAK  0.020
 2DN  plan-2  CBA  0.020
 2DN  plan-2  CAL  0.020
 2DN  plan-2  CAY  0.020
 2DN  plan-2  CAV  0.020
 2DN  plan-2  H4   0.020
 2DN  plan-2  H5   0.020
 2DN  plan-2  H9   0.020
 2DN  plan-2  H10  0.020
 2DN  plan-3  CAY  0.020
 2DN  plan-3  CAV  0.020
 2DN  plan-3  OAE  0.020
 2DN  plan-3  NAQ  0.020
 2DN  plan-3  SBD  0.020
 2DN  plan-3  H11  0.020
 2DN  plan-4  CAX  0.020
 2DN  plan-4  NAP  0.020
 2DN  plan-4  CAT  0.020
 2DN  plan-4  OAC  0.020
 2DN  plan-4  CAB  0.020
 2DN  plan-4  H12  0.020
 2DN  plan-5  OXT  0.020
 2DN  plan-5  C    0.020
 2DN  plan-5  O    0.020
 2DN  plan-5  CA   0.020
 2DN  plan-5  H1   0.020

