# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 03:23:54 2020
#   Inital geometry file: a 140 line input string
#   Ligand name: (2-{[(4-tert-butylphenyl)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)c3ccc(cc3)C(C)(C)C
#
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
 2DJ  2DJ  '(2-{[(4-tert-butylphenyl)sulfonyl]carbamoyl}-5-methoxy-1H-indol-1-yl)acetic acid'  ligand  55  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_2DJ
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
 2DJ  OXT  O  OH1   0  -0.589   0.9412   1.3913  -3.5942
 2DJ  C    C  C     0   0.550   1.6860   1.3048  -2.5042
 2DJ  O    O  O     0  -0.430   2.3143   2.2124  -2.0298
 2DJ  CA   C  CH2   0  -0.459   1.6810  -0.1064  -1.9584
 2DJ  N    N  NR5   0  -0.580   2.2367  -0.1648  -0.6373
 2DJ  CBB  C  CR56  0   0.365   3.5175  -0.5483  -0.3447
 2DJ  CAO  C  CR16  0  -0.295   4.5484  -0.9769  -1.1772
 2DJ  CAN  C  CR16  0  -0.388   5.7551  -1.3152  -0.5991
 2DJ  CAW  C  CR6   0   0.385   5.9514  -1.2364   0.7968
 2DJ  OAT  O  O2    0  -0.479   7.1178  -1.5606   1.3997
 2DJ  CAA  C  CH3   0  -0.436   8.1886  -2.0294   0.6076
 2DJ  CAP  C  CR16  0  -0.444   4.9283  -0.8113   1.6234
 2DJ  CBA  C  CR56  0   0.093   3.7003  -0.4656   1.0509
 2DJ  CAQ  C  CR15  0  -0.422   2.4731  -0.0037   1.5936
 2DJ  CAZ  C  CR5   0   0.271   1.6128   0.1760   0.5403
 2DJ  CAV  C  C     0   0.556   0.2573   0.7328   0.5664
 2DJ  OAF  O  O     0  -0.427  -0.2868   1.2295  -0.3985
 2DJ  NAS  N  NC1   0  -0.834  -0.3607   0.6623   1.7898
 2DJ  SBE  S  S     0   1.392  -1.8617   1.3508   2.1041
 2DJ  OAG  O  OS    0  -0.639  -2.0937   1.0283   3.4990
 2DJ  OAH  O  OS    0  -0.623  -1.8395   2.7303   1.6690
 2DJ  CAY  C  CR6   0  -0.230  -2.9834   0.4407   1.0999
 2DJ  CAL  C  CR16  0  -0.195  -3.4453   0.9804  -0.0928
 2DJ  CAJ  C  CR16  0  -0.304  -4.3406   0.2517  -0.8532
 2DJ  CAX  C  CR6   0   0.218  -4.7891  -1.0106  -0.4541
 2DJ  CBD  C  CT    0  -0.182  -5.7764  -1.7678  -1.3310
 2DJ  CAC  C  CH3   0  -0.631  -7.0363  -0.9114  -1.5240
 2DJ  CAD  C  CH3   0  -0.630  -5.1265  -2.0399  -2.6951
 2DJ  CAB  C  CH3   0  -0.668  -6.1939  -3.1056  -0.7203
 2DJ  CAK  C  CR16  0  -0.329  -4.3027  -1.5221   0.7480
 2DJ  CAM  C  CR16  0  -0.195  -3.4076  -0.8075   1.5291
 2DJ  H1   H  HOH1  0   0.486   0.9758   2.2901  -3.9546
 2DJ  H2   H  HCH2  0   0.316   0.6762  -0.5243  -1.9829
 2DJ  H3   H  HCH2  0   0.320   2.2807  -0.7346  -2.6203
 2DJ  H4   H  HCR6  0   0.275   4.4346  -1.0441  -2.2511
 2DJ  H5   H  HCR6  0   0.283   6.5553  -1.6422  -1.2488
 2DJ  H6   H  HCH3  0   0.259   9.0053  -2.2478   1.2917
 2DJ  H7   H  HCH3  0   0.226   7.9313  -2.9446   0.0673
 2DJ  H8   H  HCH3  0   0.226   8.5296  -1.2803  -0.1125
 2DJ  H9   H  HCR6  0   0.259   5.0784  -0.7516   2.6944
 2DJ  H10  H  HCR5  0   0.275   2.2696   0.2029   2.6328
 2DJ  H11  H  HNC1  0   0.451   0.0321   0.1079   2.5410
 2DJ  H12  H  HCR6  0   0.282  -3.1219   1.9552  -0.4278
 2DJ  H13  H  HCR6  0   0.263  -4.6929   0.6884  -1.7787
 2DJ  H14  H  HCH3  0   0.231  -6.8194   0.0378  -2.0152
 2DJ  H15  H  HCH3  0   0.233  -7.7591  -1.4448  -2.1441
 2DJ  H16  H  HCH3  0   0.233  -7.5120  -0.6908  -0.5668
 2DJ  H17  H  HCH3  0   0.233  -4.2422  -2.6713  -2.5918
 2DJ  H18  H  HCH3  0   0.233  -5.8331  -2.5566  -3.3478
 2DJ  H19  H  HCH3  0   0.231  -4.8228  -1.1207  -3.1978
 2DJ  H20  H  HCH3  0   0.234  -6.6870  -2.9813   0.2455
 2DJ  H21  H  HCH3  0   0.242  -6.9001  -3.6013  -1.3877
 2DJ  H22  H  HCH3  0   0.234  -5.3464  -3.7802  -0.5842
 2DJ  H23  H  HCR6  0   0.269  -4.6192  -2.4930   1.1011
 2DJ  H24  H  HCR6  0   0.286  -3.0562  -1.2319   2.4603

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
 2DJ  OAT  CAA  single    1.412  0.020  1.412
 2DJ  OAT  CAW  single    1.352  0.020  1.352
 2DJ  CAN  CAW  aromatic  1.412  0.020  1.412
 2DJ  CAN  CAO  aromatic  1.380  0.020  1.380
 2DJ  CAW  CAP  aromatic  1.382  0.020  1.382
 2DJ  CAO  CBB  aromatic  1.393  0.020  1.393
 2DJ  CAP  CBA  aromatic  1.398  0.020  1.398
 2DJ  CBB  CBA  aromatic  1.410  0.020  1.410
 2DJ  CBB  N    aromatic  1.369  0.020  1.369
 2DJ  CBA  CAQ  aromatic  1.419  0.020  1.419
 2DJ  CA   N    single    1.434  0.020  1.434
 2DJ  CA   C    single    1.513  0.020  1.513
 2DJ  N    CAZ  aromatic  1.376  0.020  1.376
 2DJ  C    O    double    1.201  0.020  1.201
 2DJ  C    OXT  single    1.323  0.020  1.323
 2DJ  CAQ  CAZ  aromatic  1.372  0.020  1.372
 2DJ  CAZ  CAV  single    1.466  0.020  1.466
 2DJ  CAV  OAF  double    1.214  0.020  1.214
 2DJ  CAV  NAS  single    1.372  0.020  1.372
 2DJ  NAS  SBE  single    1.681  0.020  1.681
 2DJ  OAH  SBE  double    1.447  0.020  1.447
 2DJ  SBE  OAG  double    1.450  0.020  1.450
 2DJ  SBE  CAY  single    1.759  0.020  1.759
 2DJ  CAY  CAM  aromatic  1.386  0.020  1.386
 2DJ  CAY  CAL  aromatic  1.388  0.020  1.388
 2DJ  CAM  CAK  aromatic  1.386  0.020  1.386
 2DJ  CAL  CAJ  aromatic  1.382  0.020  1.382
 2DJ  CAK  CAX  aromatic  1.394  0.020  1.394
 2DJ  CAJ  CAX  aromatic  1.398  0.020  1.398
 2DJ  CAX  CBD  single    1.522  0.020  1.522
 2DJ  CAC  CBD  single    1.536  0.020  1.536
 2DJ  CBD  CAD  single    1.535  0.020  1.535
 2DJ  CBD  CAB  single    1.529  0.020  1.529
 2DJ  OXT  H1   single    0.850  0.020  0.980
 2DJ  CA   H2   single    0.970  0.020  1.090
 2DJ  CA   H3   single    0.970  0.020  1.090
 2DJ  CAO  H4   single    0.930  0.020  1.080
 2DJ  CAN  H5   single    0.930  0.020  1.080
 2DJ  CAA  H6   single    0.970  0.020  1.090
 2DJ  CAA  H7   single    0.970  0.020  1.090
 2DJ  CAA  H8   single    0.970  0.020  1.090
 2DJ  CAP  H9   single    0.930  0.020  1.080
 2DJ  CAQ  H10  single    0.930  0.020  1.080
 2DJ  NAS  H11  single    0.860  0.020  1.020
 2DJ  CAL  H12  single    0.930  0.020  1.080
 2DJ  CAJ  H13  single    0.930  0.020  1.080
 2DJ  CAC  H14  single    0.970  0.020  1.090
 2DJ  CAC  H15  single    0.970  0.020  1.090
 2DJ  CAC  H16  single    0.970  0.020  1.090
 2DJ  CAD  H17  single    0.970  0.020  1.090
 2DJ  CAD  H18  single    0.970  0.020  1.090
 2DJ  CAD  H19  single    0.970  0.020  1.090
 2DJ  CAB  H20  single    0.970  0.020  1.090
 2DJ  CAB  H21  single    0.970  0.020  1.090
 2DJ  CAB  H22  single    0.970  0.020  1.090
 2DJ  CAK  H23  single    0.930  0.020  1.080
 2DJ  CAM  H24  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
 2DJ  H1   OXT  C    110.30  3.000
 2DJ  CA   C    O    124.32  3.000
 2DJ  O    C    OXT  124.77  3.000
 2DJ  CA   C    OXT  110.88  3.000
 2DJ  H3   CA   H2   105.81  3.000
 2DJ  H3   CA   N    108.79  3.000
 2DJ  H2   CA   N    111.27  3.000
 2DJ  H3   CA   C    108.43  3.000
 2DJ  H2   CA   C    110.67  3.000
 2DJ  N    CA   C    111.65  3.000
 2DJ  CAZ  N    CBB  108.11  3.000
 2DJ  CAZ  N    CA   127.06  3.000
 2DJ  CBB  N    CA   124.81  3.000
 2DJ  CBA  CBB  CAO  120.92  3.000
 2DJ  CBA  CBB  N    108.45  3.000
 2DJ  CAO  CBB  N    130.63  3.000
 2DJ  H4   CAO  CAN  119.50  3.000
 2DJ  H4   CAO  CBB  122.31  3.000
 2DJ  CAN  CAO  CBB  118.18  3.000
 2DJ  H5   CAN  CAW  120.53  3.000
 2DJ  H5   CAN  CAO  118.00  3.000
 2DJ  CAW  CAN  CAO  121.47  3.000
 2DJ  CAP  CAW  OAT  116.46  3.000
 2DJ  CAP  CAW  CAN  120.37  3.000
 2DJ  OAT  CAW  CAN  123.18  3.000
 2DJ  CAA  OAT  CAW  118.92  3.000
 2DJ  H8   CAA  H7   108.74  3.000
 2DJ  H8   CAA  H6   108.52  3.000
 2DJ  H7   CAA  H6   108.63  3.000
 2DJ  H8   CAA  OAT  112.24  3.000
 2DJ  H7   CAA  OAT  112.12  3.000
 2DJ  H6   CAA  OAT  106.46  3.000
 2DJ  H9   CAP  CBA  120.86  3.000
 2DJ  H9   CAP  CAW  120.38  3.000
 2DJ  CBA  CAP  CAW  118.77  3.000
 2DJ  CAQ  CBA  CAP  133.11  3.000
 2DJ  CAQ  CBA  CBB  106.59  3.000
 2DJ  CAP  CBA  CBB  120.30  3.000
 2DJ  H10  CAQ  CAZ  126.59  3.000
 2DJ  H10  CAQ  CBA  126.43  3.000
 2DJ  CAZ  CAQ  CBA  106.94  3.000
 2DJ  CAV  CAZ  CAQ  128.03  3.000
 2DJ  CAV  CAZ  N    121.93  3.000
 2DJ  CAQ  CAZ  N    109.90  3.000
 2DJ  NAS  CAV  OAF  121.85  3.000
 2DJ  NAS  CAV  CAZ  114.38  3.000
 2DJ  OAF  CAV  CAZ  123.76  3.000
 2DJ  H11  NAS  SBE  115.58  3.000
 2DJ  H11  NAS  CAV  120.97  3.000
 2DJ  SBE  NAS  CAV  123.21  3.000
 2DJ  CAY  SBE  OAH  109.36  3.000
 2DJ  CAY  SBE  OAG  109.39  3.000
 2DJ  OAH  SBE  OAG  120.25  3.000
 2DJ  CAY  SBE  NAS  104.52  3.000
 2DJ  OAG  SBE  NAS  103.39  3.000
 2DJ  OAH  SBE  NAS  108.70  3.000
 2DJ  CAM  CAY  CAL  120.94  3.000
 2DJ  CAL  CAY  SBE  120.10  3.000
 2DJ  CAM  CAY  SBE  118.96  3.000
 2DJ  H12  CAL  CAJ  119.93  3.000
 2DJ  H12  CAL  CAY  121.17  3.000
 2DJ  CAJ  CAL  CAY  118.89  3.000
 2DJ  H13  CAJ  CAX  120.27  3.000
 2DJ  H13  CAJ  CAL  117.94  3.000
 2DJ  CAX  CAJ  CAL  121.79  3.000
 2DJ  CAK  CAX  CBD  122.72  3.000
 2DJ  CBD  CAX  CAJ  119.53  3.000
 2DJ  CAK  CAX  CAJ  117.75  3.000
 2DJ  CAB  CBD  CAD  108.39  3.000
 2DJ  CAB  CBD  CAC  108.31  3.000
 2DJ  CAD  CBD  CAC  109.54  3.000
 2DJ  CAB  CBD  CAX  112.48  3.000
 2DJ  CAD  CBD  CAX  108.99  3.000
 2DJ  CAC  CBD  CAX  109.09  3.000
 2DJ  H16  CAC  H15  107.96  3.000
 2DJ  H16  CAC  H14  107.81  3.000
 2DJ  H15  CAC  H14  107.53  3.000
 2DJ  H16  CAC  CBD  111.11  3.000
 2DJ  H15  CAC  CBD  110.00  3.000
 2DJ  H14  CAC  CBD  112.26  3.000
 2DJ  H19  CAD  H18  107.67  3.000
 2DJ  H19  CAD  H17  107.79  3.000
 2DJ  H18  CAD  H17  107.88  3.000
 2DJ  H19  CAD  CBD  112.21  3.000
 2DJ  H18  CAD  CBD  109.94  3.000
 2DJ  H17  CAD  CBD  111.18  3.000
 2DJ  H22  CAB  H21  107.34  3.000
 2DJ  H22  CAB  H20  108.10  3.000
 2DJ  H21  CAB  H20  107.49  3.000
 2DJ  H22  CAB  CBD  112.25  3.000
 2DJ  H21  CAB  CBD  109.28  3.000
 2DJ  H20  CAB  CBD  112.16  3.000
 2DJ  H23  CAK  CAM  117.92  3.000
 2DJ  H23  CAK  CAX  120.62  3.000
 2DJ  CAM  CAK  CAX  121.46  3.000
 2DJ  H24  CAM  CAK  119.50  3.000
 2DJ  H24  CAM  CAY  121.35  3.000
 2DJ  CAK  CAM  CAY  119.16  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
 2DJ  CONST_01  CAN  CAO  CBB  N     180.00   0.0  0
 2DJ  CONST_02  CAP  CBA  CBB  N     180.00   0.0  0
 2DJ  CONST_03  CAQ  CBA  CBB  N       0.00   0.0  0
 2DJ  CONST_04  CBA  CAQ  CAZ  N       0.00   0.0  0
 2DJ  CONST_05  CAW  CAN  CAO  CBB     0.00   0.0  0
 2DJ  CONST_06  CAW  CAP  CBA  CBB     0.00   0.0  0
 2DJ  CONST_07  CAZ  CAQ  CBA  CBB     0.00   0.0  0
 2DJ  CONST_08  CAQ  CAZ  N    CBB     0.00   0.0  0
 2DJ  CONST_09  CAP  CAW  CAN  CAO     0.00   0.0  0
 2DJ  CONST_10  CAP  CBA  CBB  CAO     0.00   0.0  0
 2DJ  CONST_11  CAQ  CBA  CBB  CAO   180.00   0.0  0
 2DJ  CONST_12  CAZ  N    CBB  CAO   180.00   0.0  0
 2DJ  CONST_13  CBA  CAP  CAW  CAN     0.00   0.0  0
 2DJ  CONST_14  CBA  CBB  CAO  CAN     0.00   0.0  0
 2DJ  CONST_15  CAQ  CBA  CAP  CAW   180.00   0.0  0
 2DJ  CONST_16  CAZ  CAQ  CBA  CAP   180.00   0.0  0
 2DJ  CONST_17  CAZ  N    CBB  CBA     0.00   0.0  0
 2DJ  CONST_18  CAX  CAK  CAM  CAY     0.00   0.0  0
 2DJ  CONST_19  CAX  CAJ  CAL  CAY     0.00   0.0  0
 2DJ  CONST_20  CAK  CAM  CAY  CAL     0.00   0.0  0
 2DJ  CONST_21  CAK  CAX  CAJ  CAL     0.00   0.0  0
 2DJ  CONST_22  CAM  CAY  CAL  CAJ     0.00   0.0  0
 2DJ  CONST_23  CAM  CAK  CAX  CAJ     0.00   0.0  0
 2DJ  CONST_24  CAO  CBB  N    CA      0.00   0.0  0
 2DJ  CONST_25  CBA  CBB  N    CA    180.00   0.0  0
 2DJ  CONST_26  CAQ  CAZ  N    CA    180.00   0.0  0
 2DJ  CONST_27  CAV  CAZ  N    CBB   180.00   0.0  0
 2DJ  CONST_28  OAT  CAW  CAN  CAO   180.00   0.0  0
 2DJ  CONST_29  CBA  CAP  CAW  OAT   180.00   0.0  0
 2DJ  CONST_30  CAV  CAZ  CAQ  CBA   180.00   0.0  0
 2DJ  CONST_31  CAK  CAM  CAY  SBE   180.00   0.0  0
 2DJ  CONST_32  CAJ  CAL  CAY  SBE   180.00   0.0  0
 2DJ  CONST_33  CBD  CAX  CAJ  CAL   180.00   0.0  0
 2DJ  CONST_34  CAM  CAK  CAX  CBD   180.00   0.0  0
 2DJ  CONST_35  H4   CAO  CBB  N       0.00   0.0  0
 2DJ  CONST_36  H10  CAQ  CAZ  N     180.00   0.0  0
 2DJ  CONST_37  H5   CAN  CAO  CBB   180.00   0.0  0
 2DJ  CONST_38  H9   CAP  CBA  CBB   180.00   0.0  0
 2DJ  CONST_39  H23  CAK  CAM  CAY   180.00   0.0  0
 2DJ  CONST_40  H13  CAJ  CAL  CAY   180.00   0.0  0
 2DJ  CONST_41  H24  CAM  CAY  CAL   180.00   0.0  0
 2DJ  CONST_42  H12  CAL  CAJ  CAX   180.00   0.0  0
 2DJ  CONST_43  SBE  NAS  CAV  CAZ   180.00   0.0  0
 2DJ  CONST_44  H11  NAS  CAV  CAZ     0.00   0.0  0
 2DJ  CONST_45  SBE  NAS  CAV  OAF     0.00   0.0  0
 2DJ  CONST_46  H1   OXT  C    O       0.00   0.0  0
 2DJ  Var_01    CBB  N    CA   C     -99.42  30.0  2
 2DJ  Var_02    OAF  CAV  CAZ  N     -18.34  30.0  2
 2DJ  Var_03    CAP  CAW  OAT  CAA   178.63  30.0  2
 2DJ  Var_04    CAM  CAY  SBE  NAS    79.18  30.0  2
 2DJ  Var_05    CAC  CBD  CAX  CAJ   -57.86  30.0  2
 2DJ  Var_06    N    CA   C    OXT  -167.57  30.0  1
 2DJ  Var_07    CAY  SBE  NAS  CAV    65.76  30.0  3
 2DJ  Var_08    H6   CAA  OAT  CAW  -178.72  30.0  3
 2DJ  Var_09    H14  CAC  CBD  CAX    60.83  30.0  3
 2DJ  Var_10    H17  CAD  CBD  CAX    62.30  30.0  3
 2DJ  Var_11    H20  CAB  CBD  CAX    60.79  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
 2DJ  plan-1  SBE  0.020
 2DJ  plan-1  CAY  0.020
 2DJ  plan-1  CAL  0.020
 2DJ  plan-1  CAJ  0.020
 2DJ  plan-1  CAX  0.020
 2DJ  plan-1  CBD  0.020
 2DJ  plan-1  CAK  0.020
 2DJ  plan-1  CAM  0.020
 2DJ  plan-1  H12  0.020
 2DJ  plan-1  H13  0.020
 2DJ  plan-1  H23  0.020
 2DJ  plan-1  H24  0.020
 2DJ  plan-2  CA   0.020
 2DJ  plan-2  N    0.020
 2DJ  plan-2  CBB  0.020
 2DJ  plan-2  CAO  0.020
 2DJ  plan-2  CAN  0.020
 2DJ  plan-2  CAW  0.020
 2DJ  plan-2  OAT  0.020
 2DJ  plan-2  CAP  0.020
 2DJ  plan-2  CBA  0.020
 2DJ  plan-2  CAQ  0.020
 2DJ  plan-2  CAZ  0.020
 2DJ  plan-2  CAV  0.020
 2DJ  plan-2  H4   0.020
 2DJ  plan-2  H5   0.020
 2DJ  plan-2  H9   0.020
 2DJ  plan-2  H10  0.020
 2DJ  plan-3  CAZ  0.020
 2DJ  plan-3  CAV  0.020
 2DJ  plan-3  OAF  0.020
 2DJ  plan-3  NAS  0.020
 2DJ  plan-3  SBE  0.020
 2DJ  plan-3  H11  0.020
 2DJ  plan-4  OXT  0.020
 2DJ  plan-4  C    0.020
 2DJ  plan-4  O    0.020
 2DJ  plan-4  CA   0.020
 2DJ  plan-4  H1   0.020

