# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 16:51:36 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: (5-methoxy-2-{[(4-methoxyphenyl)sulfonyl]carbamoyl}-1H-indol-1-yl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)NC(=O)c2cc3cc(OC)ccc3n2CC(O)=O
#
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
 2DQ  2DQ  '(5-methoxy-2-{[(4-methoxyphenyl)sulfonyl]carbamoyl}-1H-indol-1-yl)acetic acid'  ligand  47  29  .  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_2DQ
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
 2DQ  OXT  O  OH1   0  -0.589   0.6373  -2.6391   2.8814
 2DQ  C    C  C     0   0.550   1.3457  -2.1603   1.8720
 2DQ  O    O  O     0  -0.430   1.9620  -2.8311   1.0884
 2DQ  CA   C  CH2   0  -0.460   1.3202  -0.6475   1.8639
 2DQ  N    N  NR5   0  -0.579   1.8298  -0.1179   0.6325
 2DQ  CBA  C  CR56  0   0.363   3.1048   0.3448   0.4506
 2DQ  CAM  C  CR16  0  -0.295   4.1686   0.4412   1.3436
 2DQ  CAL  C  CR16  0  -0.388   5.3610   0.9610   0.8824
 2DQ  CAW  C  CR6   0   0.385   5.5107   1.3860  -0.4554
 2DQ  OAS  O  O2    0  -0.479   6.6639   1.8936  -0.9466
 2DQ  CAB  C  CH3   0  -0.436   7.7836   1.9988  -0.0932
 2DQ  CAN  C  CR16  0  -0.445   4.4526   1.2945  -1.3406
 2DQ  CAZ  C  CR56  0   0.094   3.2377   0.7721  -0.8863
 2DQ  CAO  C  CR15  0  -0.422   1.9848   0.5395  -1.5124
 2DQ  CAY  C  CR5   0   0.270   1.1603  -0.0098  -0.5639
 2DQ  CAU  C  C     0   0.554  -0.2060  -0.5150  -0.7300
 2DQ  OAD  O  O     0  -0.427  -0.7145  -1.3362   0.0055
 2DQ  NAQ  N  NC1   0  -0.832  -0.8776   0.0125  -1.8027
 2DQ  SBC  S  S     0   1.390  -2.4329  -0.4615  -2.2405
 2DQ  OAE  O  OS    0  -0.642  -2.7253   0.3872  -3.3802
 2DQ  OAF  O  OS    0  -0.625  -2.4561  -1.9014  -2.3798
 2DQ  CAX  C  CR6   0  -0.234  -3.4358   0.0089  -0.8823
 2DQ  CAJ  C  CR16  0  -0.194  -3.8788  -0.9471   0.0271
 2DQ  CAH  C  CR16  0  -0.337  -4.6661  -0.5577   1.0882
 2DQ  CAV  C  CR6   0   0.412  -5.0100   0.7882   1.2597
 2DQ  OAR  O  O2    0  -0.456  -5.7650   1.0708   2.3230
 2DQ  CAA  C  CH3   0  -0.443  -6.1225   2.4193   2.5761
 2DQ  CAI  C  CR16  0  -0.375  -4.5618   1.7395   0.3397
 2DQ  CAK  C  CR16  0  -0.201  -3.7792   1.3450  -0.7308
 2DQ  H1   H  HOH1  0   0.487   0.6956  -3.6062   2.9052
 2DQ  H2   H  HCH2  0   0.316   0.3168  -0.2777   2.0679
 2DQ  H3   H  HCH2  0   0.321   1.9419  -0.2869   2.6861
 2DQ  H4   H  HCR6  0   0.276   4.0902   0.1169   2.3730
 2DQ  H5   H  HCR6  0   0.283   6.1856   1.0304   1.5777
 2DQ  H6   H  HCH3  0   0.259   8.5926   2.4058  -0.6951
 2DQ  H7   H  HCH3  0   0.226   7.6008   2.6748   0.7465
 2DQ  H8   H  HCH3  0   0.226   8.0958   1.0275   0.2999
 2DQ  H9   H  HCR6  0   0.259   4.5683   1.6216  -2.3666
 2DQ  H10  H  HCR5  0   0.274   1.7425   0.7235  -2.5477
 2DQ  H11  H  HNC1  0   0.451  -0.5030   0.8026  -2.3140
 2DQ  H12  H  HCR6  0   0.285  -3.6165  -1.9888  -0.0879
 2DQ  H13  H  HCR6  0   0.281  -5.0191  -1.2925   1.8000
 2DQ  H14  H  HCH3  0   0.267  -6.7051   2.4131   3.4931
 2DQ  H15  H  HCH3  0   0.237  -5.2424   3.0498   2.7202
 2DQ  H16  H  HCH3  0   0.237  -6.7337   2.8343   1.7715
 2DQ  H17  H  HCR6  0   0.297  -4.8155   2.7854   0.4379
 2DQ  H18  H  HCR6  0   0.292  -3.4452   2.0928  -1.4378

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
 2DQ  OAS  CAB  single    1.412  0.020  1.412
 2DQ  OAS  CAW  single    1.352  0.020  1.352
 2DQ  CAL  CAW  aromatic  1.412  0.020  1.412
 2DQ  CAL  CAM  aromatic  1.380  0.020  1.380
 2DQ  CAW  CAN  aromatic  1.383  0.020  1.383
 2DQ  CAM  CBA  aromatic  1.392  0.020  1.392
 2DQ  CAN  CAZ  aromatic  1.398  0.020  1.398
 2DQ  CBA  CAZ  aromatic  1.410  0.020  1.410
 2DQ  CBA  N    aromatic  1.369  0.020  1.369
 2DQ  CAZ  CAO  aromatic  1.420  0.020  1.420
 2DQ  CA   N    single    1.434  0.020  1.434
 2DQ  CA   C    single    1.513  0.020  1.513
 2DQ  N    CAY  aromatic  1.375  0.020  1.375
 2DQ  C    O    double    1.202  0.020  1.202
 2DQ  C    OXT  single    1.323  0.020  1.323
 2DQ  CAO  CAY  aromatic  1.372  0.020  1.372
 2DQ  CAY  CAU  single    1.466  0.020  1.466
 2DQ  CAU  OAD  double    1.214  0.020  1.214
 2DQ  CAU  NAQ  single    1.371  0.020  1.371
 2DQ  NAQ  SBC  single    1.684  0.020  1.684
 2DQ  SBC  OAF  double    1.447  0.020  1.447
 2DQ  SBC  OAE  double    1.451  0.020  1.451
 2DQ  SBC  CAX  single    1.753  0.020  1.753
 2DQ  CAJ  CAX  aromatic  1.392  0.020  1.392
 2DQ  CAJ  CAH  aromatic  1.377  0.020  1.377
 2DQ  CAX  CAK  aromatic  1.388  0.020  1.388
 2DQ  CAH  CAV  aromatic  1.400  0.020  1.400
 2DQ  CAK  CAI  aromatic  1.384  0.020  1.384
 2DQ  CAV  CAI  aromatic  1.397  0.020  1.397
 2DQ  CAV  OAR  single    1.334  0.020  1.334
 2DQ  OAR  CAA  single    1.418  0.020  1.418
 2DQ  OXT  H1   single    0.850  0.020  0.980
 2DQ  CA   H2   single    0.970  0.020  1.090
 2DQ  CA   H3   single    0.970  0.020  1.090
 2DQ  CAM  H4   single    0.930  0.020  1.080
 2DQ  CAL  H5   single    0.930  0.020  1.080
 2DQ  CAB  H6   single    0.970  0.020  1.090
 2DQ  CAB  H7   single    0.970  0.020  1.090
 2DQ  CAB  H8   single    0.970  0.020  1.090
 2DQ  CAN  H9   single    0.930  0.020  1.080
 2DQ  CAO  H10  single    0.930  0.020  1.080
 2DQ  NAQ  H11  single    0.860  0.020  1.020
 2DQ  CAJ  H12  single    0.930  0.020  1.080
 2DQ  CAH  H13  single    0.930  0.020  1.080
 2DQ  CAA  H14  single    0.970  0.020  1.090
 2DQ  CAA  H15  single    0.970  0.020  1.090
 2DQ  CAA  H16  single    0.970  0.020  1.090
 2DQ  CAI  H17  single    0.930  0.020  1.080
 2DQ  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
 2DQ  H1   OXT  C    110.35  3.000
 2DQ  CA   C    O    124.29  3.000
 2DQ  O    C    OXT  124.76  3.000
 2DQ  CA   C    OXT  110.91  3.000
 2DQ  H3   CA   H2   105.76  3.000
 2DQ  H3   CA   N    108.80  3.000
 2DQ  H2   CA   N    111.28  3.000
 2DQ  H3   CA   C    108.45  3.000
 2DQ  H2   CA   C    110.74  3.000
 2DQ  N    CA   C    111.58  3.000
 2DQ  CAY  N    CBA  108.14  3.000
 2DQ  CAY  N    CA   127.09  3.000
 2DQ  CBA  N    CA   124.76  3.000
 2DQ  CAZ  CBA  CAM  121.02  3.000
 2DQ  CAZ  CBA  N    108.44  3.000
 2DQ  CAM  CBA  N    130.54  3.000
 2DQ  H4   CAM  CAL  119.56  3.000
 2DQ  H4   CAM  CBA  122.28  3.000
 2DQ  CAL  CAM  CBA  118.15  3.000
 2DQ  H5   CAL  CAW  120.62  3.000
 2DQ  H5   CAL  CAM  117.93  3.000
 2DQ  CAW  CAL  CAM  121.45  3.000
 2DQ  CAN  CAW  OAS  116.42  3.000
 2DQ  CAN  CAW  CAL  120.37  3.000
 2DQ  OAS  CAW  CAL  123.21  3.000
 2DQ  CAB  OAS  CAW  118.99  3.000
 2DQ  H8   CAB  H7   108.72  3.000
 2DQ  H8   CAB  H6   108.61  3.000
 2DQ  H7   CAB  H6   108.54  3.000
 2DQ  H8   CAB  OAS  112.19  3.000
 2DQ  H7   CAB  OAS  112.20  3.000
 2DQ  H6   CAB  OAS  106.46  3.000
 2DQ  H9   CAN  CAZ  120.89  3.000
 2DQ  H9   CAN  CAW  120.31  3.000
 2DQ  CAZ  CAN  CAW  118.79  3.000
 2DQ  CAO  CAZ  CAN  133.20  3.000
 2DQ  CAO  CAZ  CBA  106.59  3.000
 2DQ  CAN  CAZ  CBA  120.21  3.000
 2DQ  H10  CAO  CAY  126.64  3.000
 2DQ  H10  CAO  CAZ  126.40  3.000
 2DQ  CAY  CAO  CAZ  106.92  3.000
 2DQ  CAU  CAY  CAO  128.30  3.000
 2DQ  CAU  CAY  N    121.68  3.000
 2DQ  CAO  CAY  N    109.90  3.000
 2DQ  NAQ  CAU  OAD  121.94  3.000
 2DQ  NAQ  CAU  CAY  114.36  3.000
 2DQ  OAD  CAU  CAY  123.69  3.000
 2DQ  H11  NAQ  SBC  115.46  3.000
 2DQ  H11  NAQ  CAU  120.93  3.000
 2DQ  SBC  NAQ  CAU  123.20  3.000
 2DQ  CAX  SBC  OAF  109.42  3.000
 2DQ  CAX  SBC  OAE  109.66  3.000
 2DQ  OAF  SBC  OAE  120.22  3.000
 2DQ  CAX  SBC  NAQ  104.56  3.000
 2DQ  OAE  SBC  NAQ  103.05  3.000
 2DQ  OAF  SBC  NAQ  108.66  3.000
 2DQ  CAK  CAX  CAJ  120.74  3.000
 2DQ  CAK  CAX  SBC  118.99  3.000
 2DQ  CAJ  CAX  SBC  120.27  3.000
 2DQ  H12  CAJ  CAH  119.56  3.000
 2DQ  H12  CAJ  CAX  121.03  3.000
 2DQ  CAH  CAJ  CAX  119.41  3.000
 2DQ  H13  CAH  CAV  119.48  3.000
 2DQ  H13  CAH  CAJ  120.08  3.000
 2DQ  CAV  CAH  CAJ  120.44  3.000
 2DQ  CAI  CAV  OAR  124.19  3.000
 2DQ  OAR  CAV  CAH  116.13  3.000
 2DQ  CAI  CAV  CAH  119.68  3.000
 2DQ  CAA  OAR  CAV  119.10  3.000
 2DQ  H16  CAA  H15  109.20  3.000
 2DQ  H16  CAA  H14  108.90  3.000
 2DQ  H15  CAA  H14  108.91  3.000
 2DQ  H16  CAA  OAR  111.77  3.000
 2DQ  H15  CAA  OAR  111.68  3.000
 2DQ  H14  CAA  OAR  106.28  3.000
 2DQ  H17  CAI  CAK  118.62  3.000
 2DQ  H17  CAI  CAV  121.59  3.000
 2DQ  CAK  CAI  CAV  119.79  3.000
 2DQ  H18  CAK  CAI  118.89  3.000
 2DQ  H18  CAK  CAX  121.18  3.000
 2DQ  CAI  CAK  CAX  119.93  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
 2DQ  CONST_01  CAL  CAM  CBA  N     180.00   0.0  0
 2DQ  CONST_02  CAN  CAZ  CBA  N     180.00   0.0  0
 2DQ  CONST_03  CAO  CAZ  CBA  N       0.00   0.0  0
 2DQ  CONST_04  CAZ  CAO  CAY  N       0.00   0.0  0
 2DQ  CONST_05  CAW  CAL  CAM  CBA     0.00   0.0  0
 2DQ  CONST_06  CAW  CAN  CAZ  CBA     0.00   0.0  0
 2DQ  CONST_07  CAY  CAO  CAZ  CBA     0.00   0.0  0
 2DQ  CONST_08  CAO  CAY  N    CBA     0.00   0.0  0
 2DQ  CONST_09  CAN  CAW  CAL  CAM     0.00   0.0  0
 2DQ  CONST_10  CAN  CAZ  CBA  CAM     0.00   0.0  0
 2DQ  CONST_11  CAO  CAZ  CBA  CAM   180.00   0.0  0
 2DQ  CONST_12  CAY  N    CBA  CAM   180.00   0.0  0
 2DQ  CONST_13  CAZ  CAN  CAW  CAL     0.00   0.0  0
 2DQ  CONST_14  CAZ  CBA  CAM  CAL     0.00   0.0  0
 2DQ  CONST_15  CAO  CAZ  CAN  CAW   180.00   0.0  0
 2DQ  CONST_16  CAY  CAO  CAZ  CAN   180.00   0.0  0
 2DQ  CONST_17  CAY  N    CBA  CAZ     0.00   0.0  0
 2DQ  CONST_18  CAV  CAH  CAJ  CAX     0.00   0.0  0
 2DQ  CONST_19  CAV  CAI  CAK  CAX     0.00   0.0  0
 2DQ  CONST_20  CAI  CAK  CAX  CAJ     0.00   0.0  0
 2DQ  CONST_21  CAI  CAV  CAH  CAJ     0.00   0.0  0
 2DQ  CONST_22  CAK  CAX  CAJ  CAH     0.00   0.0  0
 2DQ  CONST_23  CAK  CAI  CAV  CAH     0.00   0.0  0
 2DQ  CONST_24  CAM  CBA  N    CA      0.00   0.0  0
 2DQ  CONST_25  CAZ  CBA  N    CA    180.00   0.0  0
 2DQ  CONST_26  CAO  CAY  N    CA    180.00   0.0  0
 2DQ  CONST_27  CAU  CAY  N    CBA   180.00   0.0  0
 2DQ  CONST_28  OAS  CAW  CAL  CAM   180.00   0.0  0
 2DQ  CONST_29  CAZ  CAN  CAW  OAS   180.00   0.0  0
 2DQ  CONST_30  CAU  CAY  CAO  CAZ   180.00   0.0  0
 2DQ  CONST_31  CAH  CAJ  CAX  SBC   180.00   0.0  0
 2DQ  CONST_32  CAI  CAK  CAX  SBC   180.00   0.0  0
 2DQ  CONST_33  OAR  CAV  CAH  CAJ   180.00   0.0  0
 2DQ  CONST_34  CAK  CAI  CAV  OAR   180.00   0.0  0
 2DQ  CONST_35  H4   CAM  CBA  N       0.00   0.0  0
 2DQ  CONST_36  H10  CAO  CAY  N     180.00   0.0  0
 2DQ  CONST_37  H5   CAL  CAM  CBA   180.00   0.0  0
 2DQ  CONST_38  H9   CAN  CAZ  CBA   180.00   0.0  0
 2DQ  CONST_39  H13  CAH  CAJ  CAX   180.00   0.0  0
 2DQ  CONST_40  H17  CAI  CAK  CAX   180.00   0.0  0
 2DQ  CONST_41  H18  CAK  CAX  CAJ   180.00   0.0  0
 2DQ  CONST_42  H12  CAJ  CAH  CAV   180.00   0.0  0
 2DQ  CONST_43  SBC  NAQ  CAU  CAY   180.00   0.0  0
 2DQ  CONST_44  H11  NAQ  CAU  CAY     0.00   0.0  0
 2DQ  CONST_45  SBC  NAQ  CAU  OAD     0.00   0.0  0
 2DQ  CONST_46  H1   OXT  C    O       0.00   0.0  0
 2DQ  Var_01    CBA  N    CA   C     -98.53  30.0  2
 2DQ  Var_02    OAD  CAU  CAY  N     -19.45  30.0  2
 2DQ  Var_03    CAN  CAW  OAS  CAB  -179.36  30.0  2
 2DQ  Var_04    CAJ  CAX  SBC  NAQ  -103.19  30.0  2
 2DQ  Var_05    CAI  CAV  OAR  CAA    -1.60  30.0  3
 2DQ  Var_06    N    CA   C    OXT  -167.45  30.0  2
 2DQ  Var_07    CAX  SBC  NAQ  CAU    63.58  30.0  3
 2DQ  Var_08    H6   CAB  OAS  CAW   178.79  30.0  3
 2DQ  Var_09    H14  CAA  OAR  CAV  -178.46  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
 2DQ  plan-1  SBC  0.020
 2DQ  plan-1  CAX  0.020
 2DQ  plan-1  CAJ  0.020
 2DQ  plan-1  CAH  0.020
 2DQ  plan-1  CAV  0.020
 2DQ  plan-1  OAR  0.020
 2DQ  plan-1  CAI  0.020
 2DQ  plan-1  CAK  0.020
 2DQ  plan-1  H12  0.020
 2DQ  plan-1  H13  0.020
 2DQ  plan-1  H17  0.020
 2DQ  plan-1  H18  0.020
 2DQ  plan-2  CA   0.020
 2DQ  plan-2  N    0.020
 2DQ  plan-2  CBA  0.020
 2DQ  plan-2  CAM  0.020
 2DQ  plan-2  CAL  0.020
 2DQ  plan-2  CAW  0.020
 2DQ  plan-2  OAS  0.020
 2DQ  plan-2  CAN  0.020
 2DQ  plan-2  CAZ  0.020
 2DQ  plan-2  CAO  0.020
 2DQ  plan-2  CAY  0.020
 2DQ  plan-2  CAU  0.020
 2DQ  plan-2  H4   0.020
 2DQ  plan-2  H5   0.020
 2DQ  plan-2  H9   0.020
 2DQ  plan-2  H10  0.020
 2DQ  plan-3  CAY  0.020
 2DQ  plan-3  CAU  0.020
 2DQ  plan-3  OAD  0.020
 2DQ  plan-3  NAQ  0.020
 2DQ  plan-3  SBC  0.020
 2DQ  plan-3  H11  0.020
 2DQ  plan-4  OXT  0.020
 2DQ  plan-4  C    0.020
 2DQ  plan-4  O    0.020
 2DQ  plan-4  CA   0.020
 2DQ  plan-4  H1   0.020

