# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 12:28:41 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: (5-methoxy-2-{[(4-methylphenyl)sulfonyl]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)c3ccc(C)cc3
#
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
 29W  29W  '(5-methoxy-2-{[(4-methylphenyl)sulfonyl]carbamoyl}-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 PERFECT
;

data_comp_29W
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
 29W  OXT  O  OC     0  -0.609   1.2295  -4.4547   0.1283
 29W  C    C  C      0   0.423   1.2781  -3.2547  -0.1949
 29W  O    O  O     -1  -0.580   1.0389  -2.7467  -1.3015
 29W  CA   C  CH2    0  -0.467   1.6930  -2.3078   0.9575
 29W  N    N  NR5    0  -0.559   1.7853  -0.9177   0.5747
 29W  CAZ  C  CR56   0   0.344   2.9350  -0.1727   0.5523
 29W  CAM  C  CR16   0  -0.301   4.2096  -0.4569   1.0350
 29W  CAL  C  CR16   0  -0.393   5.1977   0.4974   0.8869
 29W  CAV  C  CR6    0   0.377   4.9326   1.7358   0.2669
 29W  OAR  O  O2     0  -0.482   5.8695   2.7018   0.1084
 29W  CAA  C  CH3    0  -0.434   7.1897   2.4451   0.5349
 29W  CAN  C  CR16   0  -0.448   3.6678   2.0203  -0.2158
 29W  CAY  C  CR56   0   0.088   2.6611   1.0595  -0.0811
 29W  CAO  C  CR15   0  -0.448   1.2950   1.0177  -0.4693
 29W  CAX  C  CR5    0   0.279   0.8110  -0.2001  -0.0619
 29W  CAT  C  C      0   0.554  -0.5683  -0.6919  -0.1790
 29W  OAD  O  O      0  -0.431  -1.1221  -1.3846   0.6465
 29W  NAQ  N  NC1    0  -0.830  -1.2226  -0.2212  -1.2912
 29W  SBB  S  S      0   1.396  -2.8519  -0.4868  -1.5849
 29W  OAE  O  OS     0  -0.647  -3.1027   0.2682  -2.7998
 29W  OAF  O  OS     0  -0.625  -3.1330  -1.9061  -1.5519
 29W  CAW  C  C      0  -0.227  -3.6535   0.2972  -0.2284
 29W  CAJ  C  C1     0  -0.205  -3.7165   1.6859  -0.2036
 29W  CAH  C  C1     0  -0.285  -4.3508   2.3079   0.8557
 29W  CAU  C  C      0   0.113  -4.9308   1.5651   1.8860
 29W  CAB  C  CH3    0  -0.722  -5.6389   2.2547   3.0117
 29W  CAI  C  C1     0  -0.293  -4.8541   0.1757   1.8308
 29W  CAK  C  C1     0  -0.197  -4.2164  -0.4673   0.7812
 29W  H2   H  HCH2   0   0.265   0.9978  -2.4249   1.7892
 29W  H3   H  HCH2   0   0.266   2.6704  -2.6181   1.3273
 29W  H4   H  HCR6   0   0.267   4.4454  -1.3940   1.5218
 29W  H5   H  HCR6   0   0.278   6.1851   0.2693   1.2639
 29W  H6   H  HCH3   0   0.256   7.7715   3.3310   0.2903
 29W  H7   H  HCH3   0   0.224   7.2515   2.2763   1.6137
 29W  H8   H  HCH3   0   0.224   7.6299   1.5864   0.0201
 29W  H9   H  HCR6   0   0.253   3.4670   2.9714  -0.6943
 29W  H10  H  HCR5   0   0.266   0.7358   1.8024  -0.9557
 29W  H11  H  HNC1   0   0.446  -0.7228   0.2869  -2.0111
 29W  H12  H  H      0   0.287  -3.2762   2.2811  -0.9927
 29W  H13  H  H      0   0.266  -4.3985   3.3895   0.8819
 29W  H14  H  HCH3   0   0.259  -6.6437   2.5518   2.7053
 29W  H15  H  HCH3   0   0.251  -5.7378   1.6070   3.8811
 29W  H16  H  HCH3   0   0.253  -5.1138   3.1602   3.3137
 29W  H17  H  H      0   0.265  -5.2954  -0.4171   2.6222
 29W  H18  H  H      0   0.282  -4.1641  -1.5464   0.7595

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
 29W  OAR  CAA  single    1.411  0.020  1.411
 29W  OAR  CAV  single    1.355  0.020  1.355
 29W  CAL  CAV  aromatic  1.410  0.020  1.410
 29W  CAL  CAM  aromatic  1.382  0.020  1.382
 29W  CAV  CAN  aromatic  1.383  0.020  1.383
 29W  CAM  CAZ  aromatic  1.392  0.020  1.392
 29W  CAN  CAY  aromatic  1.398  0.020  1.398
 29W  CAZ  CAY  aromatic  1.412  0.020  1.412
 29W  CAZ  N    aromatic  1.370  0.020  1.370
 29W  CAY  CAO  aromatic  1.421  0.020  1.421
 29W  CA   N    single    1.445  0.020  1.445
 29W  CA   C    single    1.548  0.020  1.548
 29W  N    CAX  aromatic  1.367  0.020  1.367
 29W  C    O    deloc     1.241  0.020  1.241
 29W  C    OXT  deloc     1.244  0.020  1.244
 29W  CAO  CAX  aromatic  1.372  0.020  1.372
 29W  CAX  CAT  single    1.469  0.020  1.469
 29W  CAT  OAD  double    1.212  0.020  1.212
 29W  CAT  NAQ  single    1.374  0.020  1.374
 29W  NAQ  SBB  single    1.677  0.020  1.677
 29W  SBB  OAF  double    1.447  0.020  1.447
 29W  SBB  OAE  double    1.452  0.020  1.452
 29W  SBB  CAW  single    1.760  0.020  1.760
 29W  CAW  CAJ  aromatic  1.390  0.020  1.390
 29W  CAW  CAK  aromatic  1.386  0.020  1.386
 29W  CAJ  CAH  aromatic  1.383  0.020  1.383
 29W  CAK  CAI  aromatic  1.386  0.020  1.386
 29W  CAH  CAU  aromatic  1.396  0.020  1.396
 29W  CAI  CAU  aromatic  1.393  0.020  1.393
 29W  CAU  CAB  single    1.498  0.020  1.498
 29W  CA   H2   single    0.970  0.020  1.090
 29W  CA   H3   single    0.970  0.020  1.090
 29W  CAM  H4   single    0.930  0.020  1.080
 29W  CAL  H5   single    0.930  0.020  1.080
 29W  CAA  H6   single    0.970  0.020  1.090
 29W  CAA  H7   single    0.970  0.020  1.090
 29W  CAA  H8   single    0.970  0.020  1.090
 29W  CAN  H9   single    0.930  0.020  1.080
 29W  CAO  H10  single    0.930  0.020  1.080
 29W  NAQ  H11  single    0.860  0.020  1.020
 29W  CAJ  H12  single    0.930  0.020  1.080
 29W  CAH  H13  single    0.930  0.020  1.080
 29W  CAB  H14  single    0.970  0.020  1.090
 29W  CAB  H15  single    0.970  0.020  1.090
 29W  CAB  H16  single    0.970  0.020  1.090
 29W  CAI  H17  single    0.930  0.020  1.080
 29W  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
 29W  CA   C    O    117.71  3.000
 29W  O    C    OXT  128.26  3.000
 29W  CA   C    OXT  114.03  3.000
 29W  H3   CA   H2   106.40  3.000
 29W  H3   CA   N    107.85  3.000
 29W  H2   CA   N    110.26  3.000
 29W  H3   CA   C    108.58  3.000
 29W  H2   CA   C    109.34  3.000
 29W  N    CA   C    114.10  3.000
 29W  CAX  N    CAZ  107.75  3.000
 29W  CAX  N    CA   125.65  3.000
 29W  CAZ  N    CA   125.53  3.000
 29W  CAY  CAZ  CAM  120.74  3.000
 29W  CAY  CAZ  N    108.61  3.000
 29W  CAM  CAZ  N    130.65  3.000
 29W  H4   CAM  CAL  119.37  3.000
 29W  H4   CAM  CAZ  122.16  3.000
 29W  CAL  CAM  CAZ  118.46  3.000
 29W  H5   CAL  CAV  120.68  3.000
 29W  H5   CAL  CAM  118.04  3.000
 29W  CAV  CAL  CAM  121.28  3.000
 29W  CAN  CAV  OAR  116.41  3.000
 29W  CAN  CAV  CAL  120.39  3.000
 29W  OAR  CAV  CAL  123.20  3.000
 29W  CAA  OAR  CAV  118.81  3.000
 29W  H8   CAA  H7   108.69  3.000
 29W  H8   CAA  H6   108.57  3.000
 29W  H7   CAA  H6   108.50  3.000
 29W  H8   CAA  OAR  112.16  3.000
 29W  H7   CAA  OAR  112.28  3.000
 29W  H6   CAA  OAR  106.51  3.000
 29W  H9   CAN  CAY  120.82  3.000
 29W  H9   CAN  CAV  120.27  3.000
 29W  CAY  CAN  CAV  118.91  3.000
 29W  CAO  CAY  CAN  133.33  3.000
 29W  CAO  CAY  CAZ  106.46  3.000
 29W  CAN  CAY  CAZ  120.20  3.000
 29W  H10  CAO  CAX  126.60  3.000
 29W  H10  CAO  CAY  126.86  3.000
 29W  CAX  CAO  CAY  106.50  3.000
 29W  CAT  CAX  CAO  127.20  3.000
 29W  CAT  CAX  N    122.03  3.000
 29W  CAO  CAX  N    110.65  3.000
 29W  NAQ  CAT  OAD  122.00  3.000
 29W  NAQ  CAT  CAX  113.39  3.000
 29W  OAD  CAT  CAX  124.49  3.000
 29W  H11  NAQ  SBB  115.75  3.000
 29W  H11  NAQ  CAT  120.81  3.000
 29W  SBB  NAQ  CAT  123.40  3.000
 29W  CAW  SBB  OAF  109.32  3.000
 29W  CAW  SBB  OAE  109.55  3.000
 29W  OAF  SBB  OAE  119.70  3.000
 29W  CAW  SBB  NAQ  103.71  3.000
 29W  OAE  SBB  NAQ  103.41  3.000
 29W  OAF  SBB  NAQ  109.88  3.000
 29W  CAK  CAW  CAJ  121.30  3.000
 29W  CAK  CAW  SBB  120.05  3.000
 29W  CAJ  CAW  SBB  118.64  3.000
 29W  H12  CAJ  CAH  119.86  3.000
 29W  H12  CAJ  CAW  121.20  3.000
 29W  CAH  CAJ  CAW  118.94  3.000
 29W  H13  CAH  CAU  119.68  3.000
 29W  H13  CAH  CAJ  119.22  3.000
 29W  CAU  CAH  CAJ  121.10  3.000
 29W  CAI  CAU  CAB  121.00  3.000
 29W  CAB  CAU  CAH  120.39  3.000
 29W  CAI  CAU  CAH  118.59  3.000
 29W  H16  CAB  H15  108.48  3.000
 29W  H16  CAB  H14  107.17  3.000
 29W  H15  CAB  H14  107.60  3.000
 29W  H16  CAB  CAU  111.29  3.000
 29W  H15  CAB  CAU  111.66  3.000
 29W  H14  CAB  CAU  110.45  3.000
 29W  H17  CAI  CAK  119.14  3.000
 29W  H17  CAI  CAU  119.65  3.000
 29W  CAK  CAI  CAU  121.21  3.000
 29W  H18  CAK  CAI  120.05  3.000
 29W  H18  CAK  CAW  121.10  3.000
 29W  CAI  CAK  CAW  118.85  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
 29W  CONST_01  CAL  CAM  CAZ  N     180.00   0.0  0
 29W  CONST_02  CAN  CAY  CAZ  N     180.00   0.0  0
 29W  CONST_03  CAO  CAY  CAZ  N       0.00   0.0  0
 29W  CONST_04  CAY  CAO  CAX  N       0.00   0.0  0
 29W  CONST_05  CAV  CAL  CAM  CAZ     0.00   0.0  0
 29W  CONST_06  CAV  CAN  CAY  CAZ     0.00   0.0  0
 29W  CONST_07  CAX  CAO  CAY  CAZ     0.00   0.0  0
 29W  CONST_08  CAO  CAX  N    CAZ     0.00   0.0  0
 29W  CONST_09  CAN  CAV  CAL  CAM     0.00   0.0  0
 29W  CONST_10  CAN  CAY  CAZ  CAM     0.00   0.0  0
 29W  CONST_11  CAO  CAY  CAZ  CAM   180.00   0.0  0
 29W  CONST_12  CAX  N    CAZ  CAM   180.00   0.0  0
 29W  CONST_13  CAY  CAN  CAV  CAL     0.00   0.0  0
 29W  CONST_14  CAY  CAZ  CAM  CAL     0.00   0.0  0
 29W  CONST_15  CAO  CAY  CAN  CAV   180.00   0.0  0
 29W  CONST_16  CAX  CAO  CAY  CAN   180.00   0.0  0
 29W  CONST_17  CAX  N    CAZ  CAY     0.00   0.0  0
 29W  CONST_18  CAU  CAH  CAJ  CAW     0.00   0.0  0
 29W  CONST_19  CAU  CAI  CAK  CAW     0.00   0.0  0
 29W  CONST_20  CAI  CAK  CAW  CAJ     0.00   0.0  0
 29W  CONST_21  CAI  CAU  CAH  CAJ     0.00   0.0  0
 29W  CONST_22  CAK  CAW  CAJ  CAH     0.00   0.0  0
 29W  CONST_23  CAK  CAI  CAU  CAH     0.00   0.0  0
 29W  CONST_24  CAM  CAZ  N    CA      0.00   0.0  0
 29W  CONST_25  CAY  CAZ  N    CA    180.00   0.0  0
 29W  CONST_26  CAO  CAX  N    CA    180.00   0.0  0
 29W  CONST_27  CAT  CAX  N    CAZ   180.00   0.0  0
 29W  CONST_28  OAR  CAV  CAL  CAM   180.00   0.0  0
 29W  CONST_29  CAY  CAN  CAV  OAR   180.00   0.0  0
 29W  CONST_30  CAT  CAX  CAO  CAY   180.00   0.0  0
 29W  CONST_31  CAH  CAJ  CAW  SBB   180.00   0.0  0
 29W  CONST_32  CAI  CAK  CAW  SBB   180.00   0.0  0
 29W  CONST_33  CAB  CAU  CAH  CAJ   180.00   0.0  0
 29W  CONST_34  CAK  CAI  CAU  CAB   180.00   0.0  0
 29W  CONST_35  H4   CAM  CAZ  N       0.00   0.0  0
 29W  CONST_36  H10  CAO  CAX  N     180.00   0.0  0
 29W  CONST_37  H5   CAL  CAM  CAZ   180.00   0.0  0
 29W  CONST_38  H9   CAN  CAY  CAZ   180.00   0.0  0
 29W  CONST_39  H13  CAH  CAJ  CAW   180.00   0.0  0
 29W  CONST_40  H17  CAI  CAK  CAW   180.00   0.0  0
 29W  CONST_41  H18  CAK  CAW  CAJ   180.00   0.0  0
 29W  CONST_42  H12  CAJ  CAH  CAU   180.00   0.0  0
 29W  CONST_43  SBB  NAQ  CAT  CAX   180.00   0.0  0
 29W  CONST_44  H11  NAQ  CAT  CAX     0.00   0.0  0
 29W  CONST_45  SBB  NAQ  CAT  OAD     0.00   0.0  0
 29W  Var_01    CAZ  N    CA   C    -114.49  30.0  2
 29W  Var_02    OAD  CAT  CAX  N      32.09  30.0  2
 29W  Var_03    CAN  CAV  OAR  CAA  -177.54  30.0  2
 29W  Var_04    CAJ  CAW  SBB  NAQ    74.28  30.0  2
 29W  Var_05    H14  CAB  CAU  CAH    79.56  30.0  2
 29W  Var_06    N    CA   C    OXT   178.41  30.0  3
 29W  Var_07    CAW  SBB  NAQ  CAT    61.66  30.0  3
 29W  Var_08    H6   CAA  OAR  CAV   178.45  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
 29W  plan-1  SBB  0.020
 29W  plan-1  CAW  0.020
 29W  plan-1  CAJ  0.020
 29W  plan-1  CAH  0.020
 29W  plan-1  CAU  0.020
 29W  plan-1  CAB  0.020
 29W  plan-1  CAI  0.020
 29W  plan-1  CAK  0.020
 29W  plan-1  H12  0.020
 29W  plan-1  H13  0.020
 29W  plan-1  H17  0.020
 29W  plan-1  H18  0.020
 29W  plan-2  CA   0.020
 29W  plan-2  N    0.020
 29W  plan-2  CAZ  0.020
 29W  plan-2  CAM  0.020
 29W  plan-2  CAL  0.020
 29W  plan-2  CAV  0.020
 29W  plan-2  OAR  0.020
 29W  plan-2  CAN  0.020
 29W  plan-2  CAY  0.020
 29W  plan-2  CAO  0.020
 29W  plan-2  CAX  0.020
 29W  plan-2  CAT  0.020
 29W  plan-2  H4   0.020
 29W  plan-2  H5   0.020
 29W  plan-2  H9   0.020
 29W  plan-2  H10  0.020
 29W  plan-3  CAX  0.020
 29W  plan-3  CAT  0.020
 29W  plan-3  OAD  0.020
 29W  plan-3  NAQ  0.020
 29W  plan-3  SBB  0.020
 29W  plan-3  H11  0.020
 29W  plan-4  OXT  0.020
 29W  plan-4  C    0.020
 29W  plan-4  O    0.020
 29W  plan-4  CA   0.020

