# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 16:20:49 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: 2-[2-methyl-3-oxamoyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-4-yl]oxyethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1n(Cc2ccccc2C(F)(F)F)c3cccc(OCC(O)=O)c3c1C(=O)C(N)=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
 7W3  7W3  '2-[2-methyl-3-oxamoyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-4-yl]oxyethanoic acid'  ligand  48  31  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_7W3
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
 7W3  OAO  O  O     0  -0.417   5.4922   0.2310  -1.4511
 7W3  CAN  C  C     0   0.512   5.5649   1.1542  -0.6881
 7W3  OAP  O  OH1   0  -0.592   6.6592   1.8685  -0.4688
 7W3  CAM  C  CH2   0  -0.289   4.4126   1.7005   0.1209
 7W3  OAL  O  O2    0  -0.463   3.3927   0.7425   0.1087
 7W3  CAF  C  CR6   0   0.289   2.1567   1.0956   0.5101
 7W3  CAA  C  CR16  0  -0.406   1.7769   2.3541   0.9468
 7W3  CAB  C  CR16  0  -0.269   0.4306   2.6292   1.2357
 7W3  CAC  C  CR16  0  -0.316  -0.5611   1.6831   1.0836
 7W3  CAD  C  CR56  0   0.365  -0.1519   0.4159   0.6691
 7W3  CAE  C  CR56  0   0.016   1.1850   0.0900   0.4256
 7W3  CAI  C  CR5   0  -0.101   1.2133  -1.2806   0.0033
 7W3  CAK  C  C     0   0.163   2.3790  -2.1099  -0.2598
 7W3  OAS  O  O     0  -0.387   2.4381  -2.9470  -1.1380
 7W3  CAQ  C  C     0   0.433   3.5355  -2.0018   0.7480
 7W3  OAT  O  O     0  -0.461   3.3085  -1.6663   1.8973
 7W3  NAR  N  NH2   0  -0.787   4.7165  -2.3992   0.2791
 7W3  CAH  C  CR5   0   0.343  -0.0973  -1.7199  -0.0190
 7W3  CAJ  C  CH3   0  -0.752  -0.6520  -3.0578  -0.3463
 7W3  NAG  N  NR5   0  -0.578  -0.9049  -0.7049   0.4058
 7W3  CAU  C  CH2   0  -0.406  -2.3411  -0.7368   0.5321
 7W3  CAV  C  CR6   0   0.106  -3.0412   0.0126  -0.5879
 7W3  CBA  C  CR16  0  -0.283  -2.4170   0.1203  -1.8252
 7W3  CAZ  C  CR16  0  -0.225  -3.0279   0.7640  -2.8910
 7W3  CAY  C  CR16  0  -0.251  -4.2850   1.3215  -2.7351
 7W3  CAX  C  CR16  0  -0.284  -4.9259   1.2249  -1.5104
 7W3  CAW  C  CR6   0  -0.243  -4.3177   0.5739  -0.4428
 7W3  CBB  C  CT    0   1.060  -5.0464   0.5045   0.8666
 7W3  FBD  F  F     0  -0.316  -4.4355   1.2316   1.8190
 7W3  FBE  F  F     0  -0.295  -6.2969   0.9618   0.7863
 7W3  FBC  F  F     0  -0.315  -5.1253  -0.7507   1.3342
 7W3  H1   H  HOH1  0   0.489   7.3817   1.5585  -1.0358
 7W3  H2   H  HCH2  0   0.273   4.7366   1.9408   1.1388
 7W3  H3   H  HCH2  0   0.275   4.1014   2.6405  -0.3531
 7W3  H4   H  HCR6  0   0.279   2.4977   3.1520   1.0604
 7W3  H5   H  HCR6  0   0.261   0.1680   3.6250   1.5666
 7W3  H6   H  HCR6  0   0.255  -1.5984   1.9245   1.2730
 7W3  H7   H  HNH2  0   0.409   4.8523  -2.6099  -0.6945
 7W3  H8   H  HNH2  0   0.406   5.5359  -2.3527   0.8627
 7W3  H9   H  HCH3  0   0.267  -1.1900  -3.4853   0.5012
 7W3  H10  H  HCH3  0   0.265  -1.3508  -3.0027  -1.1834
 7W3  H11  H  HCH3  0   0.278   0.1377  -3.7472  -0.6262
 7W3  H12  H  HCH2  0   0.318  -2.6665  -1.7771   0.5355
 7W3  H13  H  HCH2  0   0.286  -2.5893  -0.3379   1.5136
 7W3  H14  H  HCR6  0   0.270  -1.4300  -0.2976  -1.9741
 7W3  H15  H  HCR6  0   0.271  -2.5152   0.8272  -3.8416
 7W3  H16  H  HCR6  0   0.271  -4.7686   1.8311  -3.5570
 7W3  H17  H  HCR6  0   0.275  -5.9058   1.6663  -1.3982

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
 7W3  CAY  CAX  aromatic  1.386  0.020  1.386
 7W3  CAY  CAZ  aromatic  1.384  0.020  1.384
 7W3  CAX  CAW  aromatic  1.390  0.020  1.390
 7W3  FBD  CBB  single    1.345  0.020  1.345
 7W3  CAZ  CBA  aromatic  1.387  0.020  1.387
 7W3  CAB  CAA  aromatic  1.404  0.020  1.404
 7W3  CAB  CAC  aromatic  1.379  0.020  1.379
 7W3  CAW  CBB  single    1.500  0.020  1.500
 7W3  CAW  CAV  aromatic  1.402  0.020  1.402
 7W3  CAA  CAF  aromatic  1.385  0.020  1.385
 7W3  CBB  FBE  single    1.334  0.020  1.334
 7W3  CBB  FBC  single    1.342  0.020  1.342
 7W3  CAM  CAN  single    1.510  0.020  1.510
 7W3  CAM  OAL  single    1.399  0.020  1.399
 7W3  OAO  CAN  double    1.200  0.020  1.200
 7W3  CBA  CAV  aromatic  1.390  0.020  1.390
 7W3  CAC  CAD  aromatic  1.395  0.020  1.395
 7W3  CAN  OAP  single    1.325  0.020  1.325
 7W3  CAV  CAU  single    1.519  0.020  1.519
 7W3  CAF  OAL  single    1.347  0.020  1.347
 7W3  CAF  CAE  aromatic  1.401  0.020  1.401
 7W3  CAD  CAE  aromatic  1.397  0.020  1.397
 7W3  CAD  NAG  aromatic  1.376  0.020  1.376
 7W3  CAE  CAI  aromatic  1.434  0.020  1.434
 7W3  CAU  NAG  single    1.442  0.020  1.442
 7W3  NAG  CAH  aromatic  1.365  0.020  1.365
 7W3  CAI  CAH  aromatic  1.382  0.020  1.382
 7W3  CAI  CAK  single    1.455  0.020  1.455
 7W3  CAH  CAJ  single    1.485  0.020  1.485
 7W3  CAK  OAS  double    1.215  0.020  1.215
 7W3  CAK  CAQ  single    1.538  0.020  1.538
 7W3  OAT  CAQ  double    1.219  0.020  1.219
 7W3  CAQ  NAR  single    1.331  0.020  1.331
 7W3  OAP  H1   single    0.850  0.020  0.980
 7W3  CAM  H2   single    0.970  0.020  1.090
 7W3  CAM  H3   single    0.970  0.020  1.090
 7W3  CAA  H4   single    0.930  0.020  1.080
 7W3  CAB  H5   single    0.930  0.020  1.080
 7W3  CAC  H6   single    0.930  0.020  1.080
 7W3  NAR  H7   single    0.860  0.020  1.020
 7W3  NAR  H8   single    0.860  0.020  1.020
 7W3  CAJ  H9   single    0.970  0.020  1.090
 7W3  CAJ  H10  single    0.970  0.020  1.090
 7W3  CAJ  H11  single    0.970  0.020  1.090
 7W3  CAU  H12  single    0.970  0.020  1.090
 7W3  CAU  H13  single    0.970  0.020  1.090
 7W3  CBA  H14  single    0.930  0.020  1.080
 7W3  CAZ  H15  single    0.930  0.020  1.080
 7W3  CAY  H16  single    0.930  0.020  1.080
 7W3  CAX  H17  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
 7W3  CAM  CAN  OAP  110.27  3.000
 7W3  OAP  CAN  OAO  124.75  3.000
 7W3  CAM  CAN  OAO  124.94  3.000
 7W3  H1   OAP  CAN  110.27  3.000
 7W3  H3   CAM  H2   107.30  3.000
 7W3  H3   CAM  OAL  112.08  3.000
 7W3  H2   CAM  OAL  111.97  3.000
 7W3  H3   CAM  CAN  107.14  3.000
 7W3  H2   CAM  CAN  110.58  3.000
 7W3  OAL  CAM  CAN  107.69  3.000
 7W3  CAF  OAL  CAM  119.14  3.000
 7W3  CAE  CAF  CAA  118.75  3.000
 7W3  CAE  CAF  OAL  115.50  3.000
 7W3  CAA  CAF  OAL  125.72  3.000
 7W3  H4   CAA  CAB  118.23  3.000
 7W3  H4   CAA  CAF  121.39  3.000
 7W3  CAB  CAA  CAF  120.38  3.000
 7W3  H5   CAB  CAC  119.39  3.000
 7W3  H5   CAB  CAA  118.43  3.000
 7W3  CAC  CAB  CAA  122.17  3.000
 7W3  H6   CAC  CAD  122.42  3.000
 7W3  H6   CAC  CAB  121.14  3.000
 7W3  CAD  CAC  CAB  116.43  3.000
 7W3  NAG  CAD  CAE  107.47  3.000
 7W3  NAG  CAD  CAC  129.53  3.000
 7W3  CAE  CAD  CAC  122.99  3.000
 7W3  CAI  CAE  CAD  107.04  3.000
 7W3  CAI  CAE  CAF  133.63  3.000
 7W3  CAD  CAE  CAF  119.05  3.000
 7W3  CAH  CAI  CAK  125.15  3.000
 7W3  CAK  CAI  CAE  127.86  3.000
 7W3  CAH  CAI  CAE  106.84  3.000
 7W3  CAQ  CAK  OAS  119.05  3.000
 7W3  CAQ  CAK  CAI  116.36  3.000
 7W3  OAS  CAK  CAI  124.24  3.000
 7W3  NAR  CAQ  OAT  125.42  3.000
 7W3  NAR  CAQ  CAK  114.54  3.000
 7W3  OAT  CAQ  CAK  119.83  3.000
 7W3  H8   NAR  H7   117.45  3.000
 7W3  H8   NAR  CAQ  120.26  3.000
 7W3  H7   NAR  CAQ  121.56  3.000
 7W3  NAG  CAH  CAJ  121.17  3.000
 7W3  CAJ  CAH  CAI  130.09  3.000
 7W3  NAG  CAH  CAI  108.64  3.000
 7W3  H11  CAJ  H10  107.46  3.000
 7W3  H11  CAJ  H9   108.08  3.000
 7W3  H10  CAJ  H9   107.44  3.000
 7W3  H11  CAJ  CAH  110.95  3.000
 7W3  H10  CAJ  CAH  111.26  3.000
 7W3  H9   CAJ  CAH  111.47  3.000
 7W3  CAU  NAG  CAH  126.88  3.000
 7W3  CAH  NAG  CAD  109.97  3.000
 7W3  CAU  NAG  CAD  123.12  3.000
 7W3  H13  CAU  H12  106.20  3.000
 7W3  H13  CAU  CAV  112.29  3.000
 7W3  H12  CAU  CAV  109.62  3.000
 7W3  H13  CAU  NAG  107.34  3.000
 7W3  H12  CAU  NAG  108.58  3.000
 7W3  CAV  CAU  NAG  112.56  3.000
 7W3  CAW  CAV  CBA  118.03  3.000
 7W3  CBA  CAV  CAU  119.19  3.000
 7W3  CAW  CAV  CAU  122.75  3.000
 7W3  H14  CBA  CAZ  118.37  3.000
 7W3  H14  CBA  CAV  120.14  3.000
 7W3  CAZ  CBA  CAV  121.48  3.000
 7W3  H15  CAZ  CAY  120.39  3.000
 7W3  H15  CAZ  CBA  119.58  3.000
 7W3  CAY  CAZ  CBA  120.03  3.000
 7W3  H16  CAY  CAX  119.85  3.000
 7W3  H16  CAY  CAZ  120.70  3.000
 7W3  CAX  CAY  CAZ  119.45  3.000
 7W3  H17  CAX  CAW  120.54  3.000
 7W3  H17  CAX  CAY  118.86  3.000
 7W3  CAW  CAX  CAY  120.59  3.000
 7W3  CBB  CAW  CAX  118.64  3.000
 7W3  CBB  CAW  CAV  120.94  3.000
 7W3  CAX  CAW  CAV  120.41  3.000
 7W3  FBC  CBB  FBE  106.65  3.000
 7W3  FBC  CBB  FBD  106.59  3.000
 7W3  FBE  CBB  FBD  106.44  3.000
 7W3  FBC  CBB  CAW  112.09  3.000
 7W3  FBE  CBB  CAW  112.77  3.000
 7W3  FBD  CBB  CAW  111.87  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
 7W3  CONST_01  CAC  CAB  CAA  CAF     0.00   0.0  0
 7W3  CONST_02  CAC  CAD  CAE  CAF     0.00   0.0  0
 7W3  CONST_03  NAG  CAD  CAE  CAF   180.00   0.0  0
 7W3  CONST_04  CAH  CAI  CAE  CAF   180.00   0.0  0
 7W3  CONST_05  CAD  CAC  CAB  CAA     0.00   0.0  0
 7W3  CONST_06  CAD  CAE  CAF  CAA     0.00   0.0  0
 7W3  CONST_07  CAI  CAE  CAF  CAA   180.00   0.0  0
 7W3  CONST_08  CAE  CAF  CAA  CAB     0.00   0.0  0
 7W3  CONST_09  CAE  CAD  CAC  CAB     0.00   0.0  0
 7W3  CONST_10  NAG  CAD  CAC  CAB   180.00   0.0  0
 7W3  CONST_11  CAI  CAE  CAD  CAC   180.00   0.0  0
 7W3  CONST_12  CAH  NAG  CAD  CAC   180.00   0.0  0
 7W3  CONST_13  CAH  CAI  CAE  CAD     0.00   0.0  0
 7W3  CONST_14  CAI  CAH  NAG  CAD     0.00   0.0  0
 7W3  CONST_15  CAH  NAG  CAD  CAE     0.00   0.0  0
 7W3  CONST_16  NAG  CAH  CAI  CAE     0.00   0.0  0
 7W3  CONST_17  NAG  CAD  CAE  CAI     0.00   0.0  0
 7W3  CONST_18  CAY  CAX  CAW  CAV     0.00   0.0  0
 7W3  CONST_19  CAY  CAZ  CBA  CAV     0.00   0.0  0
 7W3  CONST_20  CAX  CAY  CAZ  CBA     0.00   0.0  0
 7W3  CONST_21  CAX  CAW  CAV  CBA     0.00   0.0  0
 7W3  CONST_22  CAW  CAX  CAY  CAZ     0.00   0.0  0
 7W3  CONST_23  CAW  CAV  CBA  CAZ     0.00   0.0  0
 7W3  CONST_24  CAB  CAA  CAF  OAL   180.00   0.0  0
 7W3  CONST_25  CAD  CAE  CAF  OAL   180.00   0.0  0
 7W3  CONST_26  CAI  CAE  CAF  OAL     0.00   0.0  0
 7W3  CONST_27  CAK  CAI  CAE  CAF     0.00   0.0  0
 7W3  CONST_28  CAU  NAG  CAD  CAC     0.00   0.0  0
 7W3  CONST_29  CAK  CAI  CAE  CAD   180.00   0.0  0
 7W3  CONST_30  CAJ  CAH  NAG  CAD   180.00   0.0  0
 7W3  CONST_31  CAU  NAG  CAD  CAE   180.00   0.0  0
 7W3  CONST_32  CAJ  CAH  CAI  CAE   180.00   0.0  0
 7W3  CONST_33  CAU  NAG  CAH  CAI   180.00   0.0  0
 7W3  CONST_34  NAG  CAH  CAI  CAK   180.00   0.0  0
 7W3  CONST_35  CAX  CAW  CAV  CAU   180.00   0.0  0
 7W3  CONST_36  CAZ  CBA  CAV  CAU   180.00   0.0  0
 7W3  CONST_37  CBB  CAW  CAV  CBA   180.00   0.0  0
 7W3  CONST_38  CBB  CAW  CAX  CAY   180.00   0.0  0
 7W3  CONST_39  H5   CAB  CAA  CAF   180.00   0.0  0
 7W3  CONST_40  H6   CAC  CAB  CAA   180.00   0.0  0
 7W3  CONST_41  H4   CAA  CAB  CAC   180.00   0.0  0
 7W3  CONST_42  H17  CAX  CAW  CAV   180.00   0.0  0
 7W3  CONST_43  H15  CAZ  CBA  CAV   180.00   0.0  0
 7W3  CONST_44  H16  CAY  CAZ  CBA   180.00   0.0  0
 7W3  CONST_45  H14  CBA  CAZ  CAY   180.00   0.0  0
 7W3  CONST_46  H7   NAR  CAQ  CAK     0.00   0.0  0
 7W3  CONST_47  H8   NAR  CAQ  CAK   180.00   0.0  0
 7W3  CONST_48  H1   OAP  CAN  OAO     0.00   0.0  0
 7W3  Var_01    CAV  CAU  NAG  CAD    73.61  30.0  3
 7W3  Var_02    CAW  CAV  CAU  NAG  -154.23  30.0  1
 7W3  Var_03    CAA  CAF  OAL  CAM     0.14  30.0  2
 7W3  Var_04    OAS  CAK  CAI  CAE  -143.85  30.0  2
 7W3  Var_05    FBD  CBB  CAW  CAV    66.66  30.0  2
 7W3  Var_06    H9   CAJ  CAH  CAI   118.87  30.0  2
 7W3  Var_07    OAT  CAQ  CAK  CAI    26.15  30.0  2
 7W3  Var_08    H2   CAM  OAL  CAF    72.38  30.0  2
 7W3  Var_09    OAL  CAM  CAN  OAO    16.08  30.0  1

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
 7W3  plan-1  CAU  0.020
 7W3  plan-1  CAV  0.020
 7W3  plan-1  CBA  0.020
 7W3  plan-1  CAZ  0.020
 7W3  plan-1  CAY  0.020
 7W3  plan-1  CAX  0.020
 7W3  plan-1  CAW  0.020
 7W3  plan-1  CBB  0.020
 7W3  plan-1  H14  0.020
 7W3  plan-1  H15  0.020
 7W3  plan-1  H16  0.020
 7W3  plan-1  H17  0.020
 7W3  plan-2  OAL  0.020
 7W3  plan-2  CAF  0.020
 7W3  plan-2  CAA  0.020
 7W3  plan-2  CAB  0.020
 7W3  plan-2  CAC  0.020
 7W3  plan-2  CAD  0.020
 7W3  plan-2  CAE  0.020
 7W3  plan-2  CAI  0.020
 7W3  plan-2  CAK  0.020
 7W3  plan-2  CAH  0.020
 7W3  plan-2  CAJ  0.020
 7W3  plan-2  NAG  0.020
 7W3  plan-2  CAU  0.020
 7W3  plan-2  H4   0.020
 7W3  plan-2  H5   0.020
 7W3  plan-2  H6   0.020
 7W3  plan-3  CAK  0.020
 7W3  plan-3  CAQ  0.020
 7W3  plan-3  OAT  0.020
 7W3  plan-3  NAR  0.020
 7W3  plan-3  H7   0.020
 7W3  plan-3  H8   0.020
 7W3  plan-4  CAI  0.020
 7W3  plan-4  CAK  0.020
 7W3  plan-4  OAS  0.020
 7W3  plan-4  CAQ  0.020
 7W3  plan-5  OAO  0.020
 7W3  plan-5  CAN  0.020
 7W3  plan-5  OAP  0.020
 7W3  plan-5  CAM  0.020
 7W3  plan-5  H1   0.020

