# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 23:40:42 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: (5-methoxy-2-{[(5-methylpyridin-2-yl)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)cn3
#
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
 FG3  FG3  '(5-methoxy-2-{[(5-methylpyridin-2-yl)sulfonyl]carbamoyl}-1H-indol-1-yl)acetic acid'  ligand  44  28  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FG3
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
 FG3  C     C  C      0   0.424  -1.3094   3.2730  -0.1064
 FG3  N     N  N      0  -0.559  -1.8078   0.9166   0.6001
 FG3  OXT   O  OC     0  -0.611  -1.2500   4.4629   0.2514
 FG3  CA    C  CH2    0  -0.465  -1.7180   2.2950   1.0229
 FG3  CAA   C  CH3    0  -0.434  -7.1961  -2.4725   0.4843
 FG3  OAD   O  O      0  -0.430   1.1029   1.3905   0.6592
 FG3  OAE   O  OS     0  -0.644   3.0945  -0.2086  -2.7904
 FG3  OAF   O  OS     0  -0.624   3.1209   1.9690  -1.5490
 FG3  CAH   C  CR16   0  -0.177   4.9244  -0.2008   1.7468
 FG3  CAI   C  CR16   0  -0.255   4.3348   0.5023   0.7062
 FG3  CAJ   C  CR16   0  -0.393  -5.2136  -0.5222   0.8802
 FG3  CAK   C  CR16   0  -0.300  -4.2271   0.4283   1.0605
 FG3  CAL   C  CR16   0  -0.097   3.9375  -2.1839   0.8819
 FG3  CAM   C  CR16   0  -0.448  -3.6870  -1.9939  -0.2941
 FG3  CAN   C  C1     0  -0.450  -1.3196  -0.9740  -0.5237
 FG3  NAP   N  N      0  -0.368   3.3774  -1.5302  -0.1214
 FG3  NAQ   N  NC1    0  -0.829   1.1874   0.2958  -1.3169
 FG3  CAU   C  CR6    0   0.029   4.7349  -1.5729   1.8535
 FG3  CAV   C  CR6    0   0.378  -4.9497  -1.7327   0.2068
 FG3  CAW   C  CR6    0  -0.011   3.5836  -0.2312  -0.1888
 FG3  CAX   C  C      0   0.282  -0.8369   0.2289  -0.0732
 FG3  CAY   C  CR6    0   0.089  -2.6823  -1.0363  -0.1270
 FG3  CAZ   C  CR6    0   0.345  -2.9552   0.1687   0.5573
 FG3  SBB   S  S      0   1.406   2.8148   0.5555  -1.5894
 FG3  O     O  O     -1  -0.577  -1.0884   2.7956  -1.2296
 FG3  HA    H  HCH2   0   0.265  -1.0210   2.3910   1.8555
 FG3  HAA   H  HCH2   0   0.263  -2.6953   2.5933   1.4026
 FG3  HAAA  H  HCH3   0   0.224  -7.6592  -1.5924   0.0288
 FG3  HAAB  H  HCH3   0   0.256  -7.7761  -3.3504   0.2083
 FG3  HAAC  H  HCH3   0   0.224  -7.2289  -2.3620   1.5719
 FG3  HAB   H  HCH3   0   0.265   6.3803  -2.6739   2.6557
 FG3  HABA  H  HCH3   0   0.257   5.4498  -1.8009   3.8647
 FG3  HABB  H  HCH3   0   0.256   4.8084  -3.2843   3.1526
 FG3  HAH   H  HCR6   0   0.282   5.5237   0.3260   2.4786
 FG3  HAI   H  HCR6   0   0.297   4.4602   1.5704   0.6092
 FG3  HAJ   H  HCR6   0   0.278  -6.1989  -0.3132   1.2736
 FG3  HAK   H  HCR6   0   0.265  -4.4624   1.3431   1.5881
 FG3  HAL   H  HCR6   0   0.275   3.7484  -3.2510   0.9281
 FG3  HAM   H  HCR6   0   0.253  -3.4874  -2.9234  -0.8138
 FG3  HAN   H  H      0   0.265  -0.7613  -1.7373  -1.0436
 FG3  HNAQ  H  HNC1   0   0.446   0.6920  -0.2127  -2.0392
 FG3  OAR   O  O2     0  -0.482  -5.8859  -2.6919   0.0091
 FG3  CAT   C  C      0   0.557   0.5396   0.7282  -0.1841
 FG3  CAB   C  CH3    0  -0.725   5.3705  -2.3754   2.9431

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
 FG3  CA   C     single    1.549  0.020  1.549
 FG3  C    O     deloc     1.240  0.020  1.240
 FG3  C    OXT   deloc     1.244  0.020  1.244
 FG3  CAZ  N     aromatic  1.370  0.020  1.370
 FG3  CA   N     single    1.445  0.020  1.445
 FG3  N    CAX   aromatic  1.367  0.020  1.367
 FG3  CA   HA    single    0.970  0.020  1.090
 FG3  CA   HAA   single    0.970  0.020  1.090
 FG3  OAR  CAA   single    1.411  0.020  1.411
 FG3  CAA  HAAA  single    0.970  0.020  1.090
 FG3  CAA  HAAB  single    0.970  0.020  1.090
 FG3  CAA  HAAC  single    0.970  0.020  1.090
 FG3  CAU  CAB   single    1.495  0.020  1.495
 FG3  CAB  HAB   single    0.970  0.020  1.090
 FG3  CAB  HABA  single    0.970  0.020  1.090
 FG3  CAB  HABB  single    0.970  0.020  1.090
 FG3  CAT  OAD   double    1.211  0.020  1.211
 FG3  SBB  OAE   double    1.451  0.020  1.451
 FG3  SBB  OAF   double    1.447  0.020  1.447
 FG3  CAI  CAH   aromatic  1.387  0.020  1.387
 FG3  CAU  CAH   aromatic  1.389  0.020  1.389
 FG3  CAH  HAH   single    0.930  0.020  1.080
 FG3  CAW  CAI   aromatic  1.380  0.020  1.380
 FG3  CAI  HAI   single    0.930  0.020  1.080
 FG3  CAJ  CAV   aromatic  1.410  0.020  1.410
 FG3  CAJ  CAK   aromatic  1.382  0.020  1.382
 FG3  CAJ  HAJ   single    0.930  0.020  1.080
 FG3  CAK  CAZ   aromatic  1.392  0.020  1.392
 FG3  CAK  HAK   single    0.930  0.020  1.080
 FG3  NAP  CAL   aromatic  1.322  0.020  1.322
 FG3  CAL  CAU   aromatic  1.398  0.020  1.398
 FG3  CAL  HAL   single    0.930  0.020  1.080
 FG3  CAV  CAM   aromatic  1.383  0.020  1.383
 FG3  CAM  CAY   aromatic  1.398  0.020  1.398
 FG3  CAM  HAM   single    0.930  0.020  1.080
 FG3  CAY  CAN   aromatic  1.421  0.020  1.421
 FG3  CAN  CAX   aromatic  1.372  0.020  1.372
 FG3  CAN  HAN   single    0.930  0.020  1.080
 FG3  NAP  CAW   aromatic  1.317  0.020  1.317
 FG3  CAT  NAQ   single    1.375  0.020  1.375
 FG3  NAQ  SBB   single    1.670  0.020  1.670
 FG3  NAQ  HNAQ  single    0.860  0.020  1.020
 FG3  OAR  CAV   single    1.355  0.020  1.355
 FG3  CAX  CAT   single    1.468  0.020  1.468
 FG3  SBB  CAW   single    1.781  0.020  1.781
 FG3  CAZ  CAY   aromatic  1.412  0.020  1.412

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
 FG3  O     C    CA    117.66  3.000
 FG3  O     C    OXT   128.32  3.000
 FG3  CA    C    OXT   114.01  3.000
 FG3  CAZ   N    CAX   107.74  3.000
 FG3  CAX   N    CA    125.44  3.000
 FG3  CAZ   N    CA    125.59  3.000
 FG3  HAA   CA   HA    106.44  3.000
 FG3  HAA   CA   N     107.90  3.000
 FG3  HA    CA   N     110.33  3.000
 FG3  HAA   CA   C     108.52  3.000
 FG3  HA    CA   C     109.42  3.000
 FG3  N     CA   C     113.93  3.000
 FG3  HAAC  CAA  HAAB  108.53  3.000
 FG3  HAAC  CAA  HAAA  108.67  3.000
 FG3  HAAB  CAA  HAAA  108.54  3.000
 FG3  HAAC  CAA  OAR   112.24  3.000
 FG3  HAAB  CAA  OAR   106.51  3.000
 FG3  HAAA  CAA  OAR   112.21  3.000
 FG3  HAH   CAH  CAU   120.28  3.000
 FG3  HAH   CAH  CAI   119.71  3.000
 FG3  CAU   CAH  CAI   120.01  3.000
 FG3  HAI   CAI  CAW   122.07  3.000
 FG3  HAI   CAI  CAH   121.29  3.000
 FG3  CAW   CAI  CAH   116.65  3.000
 FG3  HAJ   CAJ  CAV   120.68  3.000
 FG3  HAJ   CAJ  CAK   118.04  3.000
 FG3  CAV   CAJ  CAK   121.28  3.000
 FG3  HAK   CAK  CAZ   122.18  3.000
 FG3  HAK   CAK  CAJ   119.34  3.000
 FG3  CAZ   CAK  CAJ   118.48  3.000
 FG3  HAL   CAL  CAU   120.00  3.000
 FG3  HAL   CAL  NAP   116.42  3.000
 FG3  CAU   CAL  NAP   123.58  3.000
 FG3  HAM   CAM  CAY   120.84  3.000
 FG3  HAM   CAM  CAV   120.25  3.000
 FG3  CAY   CAM  CAV   118.91  3.000
 FG3  HAN   CAN  CAY   126.85  3.000
 FG3  HAN   CAN  CAX   126.60  3.000
 FG3  CAY   CAN  CAX   106.51  3.000
 FG3  CAW   NAP  CAL   117.41  3.000
 FG3  HNAQ  NAQ  SBB   115.99  3.000
 FG3  HNAQ  NAQ  CAT   121.00  3.000
 FG3  SBB   NAQ  CAT   123.00  3.000
 FG3  CAL   CAU  CAH   117.15  3.000
 FG3  CAL   CAU  CAB   120.96  3.000
 FG3  CAH   CAU  CAB   121.88  3.000
 FG3  OAR   CAV  CAM   116.37  3.000
 FG3  OAR   CAV  CAJ   123.24  3.000
 FG3  CAM   CAV  CAJ   120.39  3.000
 FG3  SBB   CAW  NAP   114.10  3.000
 FG3  SBB   CAW  CAI   120.69  3.000
 FG3  NAP   CAW  CAI   125.20  3.000
 FG3  CAT   CAX  CAN   127.09  3.000
 FG3  CAT   CAX  N     122.13  3.000
 FG3  CAN   CAX  N     110.66  3.000
 FG3  CAZ   CAY  CAN   106.46  3.000
 FG3  CAZ   CAY  CAM   120.23  3.000
 FG3  CAN   CAY  CAM   133.31  3.000
 FG3  CAY   CAZ  CAK   120.71  3.000
 FG3  CAY   CAZ  N     108.60  3.000
 FG3  CAK   CAZ  N     130.68  3.000
 FG3  CAW   SBB  NAQ   102.92  3.000
 FG3  CAW   SBB  OAF   108.55  3.000
 FG3  NAQ   SBB  OAF   110.70  3.000
 FG3  CAW   SBB  OAE   109.58  3.000
 FG3  NAQ   SBB  OAE   103.95  3.000
 FG3  OAF   SBB  OAE   119.80  3.000
 FG3  CAV   OAR  CAA   118.85  3.000
 FG3  CAX   CAT  NAQ   113.39  3.000
 FG3  CAX   CAT  OAD   124.70  3.000
 FG3  NAQ   CAT  OAD   121.77  3.000
 FG3  HABB  CAB  HABA  108.37  3.000
 FG3  HABB  CAB  HAB   107.45  3.000
 FG3  HABA  CAB  HAB   107.44  3.000
 FG3  HABB  CAB  CAU   111.64  3.000
 FG3  HABA  CAB  CAU   111.38  3.000
 FG3  HAB   CAB  CAU   110.38  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
 FG3  CONST_01  CAJ   CAK  CAZ  N     180.00   0.0  0
 FG3  CONST_02  CAM   CAY  CAZ  N     180.00   0.0  0
 FG3  CONST_03  CAN   CAY  CAZ  N       0.00   0.0  0
 FG3  CONST_04  CAY   CAN  CAX  N       0.00   0.0  0
 FG3  CONST_05  NAP   CAW  CAI  CAH     0.00   0.0  0
 FG3  CONST_06  NAP   CAL  CAU  CAH     0.00   0.0  0
 FG3  CONST_07  CAL   CAU  CAH  CAI     0.00   0.0  0
 FG3  CONST_08  CAL   NAP  CAW  CAI     0.00   0.0  0
 FG3  CONST_09  CAY   CAM  CAV  CAJ     0.00   0.0  0
 FG3  CONST_10  CAY   CAZ  CAK  CAJ     0.00   0.0  0
 FG3  CONST_11  CAM   CAV  CAJ  CAK     0.00   0.0  0
 FG3  CONST_12  CAX   N    CAZ  CAK   180.00   0.0  0
 FG3  CONST_13  CAM   CAY  CAZ  CAK     0.00   0.0  0
 FG3  CONST_14  CAN   CAY  CAZ  CAK   180.00   0.0  0
 FG3  CONST_15  CAX   CAN  CAY  CAM   180.00   0.0  0
 FG3  CONST_16  CAV   CAM  CAY  CAN   180.00   0.0  0
 FG3  CONST_17  CAZ   N    CAX  CAN     0.00   0.0  0
 FG3  CONST_18  CAW   CAI  CAH  CAU     0.00   0.0  0
 FG3  CONST_19  CAW   NAP  CAL  CAU     0.00   0.0  0
 FG3  CONST_20  CAZ   CAK  CAJ  CAV     0.00   0.0  0
 FG3  CONST_21  CAZ   CAY  CAM  CAV     0.00   0.0  0
 FG3  CONST_22  CAY   CAZ  N    CAX     0.00   0.0  0
 FG3  CONST_23  CAZ   CAY  CAN  CAX     0.00   0.0  0
 FG3  CONST_24  CAK   CAZ  N    CA      0.00   0.0  0
 FG3  CONST_25  CAY   CAZ  N    CA    180.00   0.0  0
 FG3  CONST_26  CAN   CAX  N    CA    180.00   0.0  0
 FG3  CONST_27  CAI   CAH  CAU  CAB   180.00   0.0  0
 FG3  CONST_28  NAP   CAL  CAU  CAB   180.00   0.0  0
 FG3  CONST_29  SBB   CAW  CAI  CAH   180.00   0.0  0
 FG3  CONST_30  OAR   CAV  CAJ  CAK   180.00   0.0  0
 FG3  CONST_31  SBB   CAW  NAP  CAL   180.00   0.0  0
 FG3  CONST_32  CAY   CAM  CAV  OAR   180.00   0.0  0
 FG3  CONST_33  CAZ   N    CAX  CAT   180.00   0.0  0
 FG3  CONST_34  CAY   CAN  CAX  CAT   180.00   0.0  0
 FG3  CONST_35  HAK   CAK  CAZ  N       0.00   0.0  0
 FG3  CONST_36  HAN   CAN  CAX  N     180.00   0.0  0
 FG3  CONST_37  HAL   CAL  CAU  CAH   180.00   0.0  0
 FG3  CONST_38  HAM   CAM  CAV  CAJ   180.00   0.0  0
 FG3  CONST_39  HAH   CAH  CAU  CAL   180.00   0.0  0
 FG3  CONST_40  HAJ   CAJ  CAV  CAM   180.00   0.0  0
 FG3  CONST_41  HAI   CAI  CAW  NAP   180.00   0.0  0
 FG3  CONST_42  SBB   NAQ  CAT  CAX   180.00   0.0  0
 FG3  CONST_43  HNAQ  NAQ  CAT  CAX     0.00   0.0  0
 FG3  CONST_44  SBB   NAQ  CAT  OAD     0.00   0.0  0
 FG3  Var_01    CAZ   N    CA   C    -114.37  30.0  2
 FG3  Var_02    OAD   CAT  CAX  N      31.99  30.0  2
 FG3  Var_03    CAJ   CAV  OAR  CAA     0.69  30.0  2
 FG3  Var_04    CAI   CAW  SBB  OAE   131.90  30.0  2
 FG3  Var_05    HAB   CAB  CAU  CAH   -85.66  30.0  2
 FG3  Var_06    O     C    CA   N      -0.82  30.0  3
 FG3  Var_07    CAW   SBB  NAQ  CAT    58.47  30.0  3
 FG3  Var_08    HAAA  CAA  OAR  CAV    60.55  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
 FG3  plan-1  CAH   0.020
 FG3  plan-1  CAI   0.020
 FG3  plan-1  CAL   0.020
 FG3  plan-1  NAP   0.020
 FG3  plan-1  CAU   0.020
 FG3  plan-1  CAW   0.020
 FG3  plan-1  SBB   0.020
 FG3  plan-1  HAH   0.020
 FG3  plan-1  HAI   0.020
 FG3  plan-1  HAL   0.020
 FG3  plan-1  CAB   0.020
 FG3  plan-2  N     0.020
 FG3  plan-2  CA    0.020
 FG3  plan-2  CAJ   0.020
 FG3  plan-2  CAK   0.020
 FG3  plan-2  CAM   0.020
 FG3  plan-2  CAN   0.020
 FG3  plan-2  CAV   0.020
 FG3  plan-2  CAX   0.020
 FG3  plan-2  CAY   0.020
 FG3  plan-2  CAZ   0.020
 FG3  plan-2  HAJ   0.020
 FG3  plan-2  HAK   0.020
 FG3  plan-2  HAM   0.020
 FG3  plan-2  HAN   0.020
 FG3  plan-2  OAR   0.020
 FG3  plan-2  CAT   0.020
 FG3  plan-3  OAD   0.020
 FG3  plan-3  NAQ   0.020
 FG3  plan-3  CAX   0.020
 FG3  plan-3  SBB   0.020
 FG3  plan-3  HNAQ  0.020
 FG3  plan-3  CAT   0.020
 FG3  plan-4  C     0.020
 FG3  plan-4  OXT   0.020
 FG3  plan-4  CA    0.020
 FG3  plan-4  O     0.020

