# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 12:22:09 2021
#   Inital geometry file: a 114 line input string
#   Ligand name: (2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,7,7,7-tridecakis(fluoranyl)heptanoylamino]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
#
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
 W0T  W0T  '(2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,7,7,7-tridecakis(fluoranyl)heptanoylamino]propanoic acid'  ligand  47  36  .  2021-08-24  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_W0T
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
 W0T  FAX  F  F     0  -0.284   0.9057  -26.5967  25.9531
 W0T  CAW  C  CT    0   0.948   0.9317  -27.0813  24.7196
 W0T  FAY  F  F     0  -0.286   1.9232  -26.5073  24.0539
 W0T  FAZ  F  F     0  -0.290  -0.2104  -26.7724  24.1204
 W0T  CAV  C  CT    0   0.553   1.0943  -28.6239  24.7154
 W0T  FBA  F  F     0  -0.308   1.2896  -28.9863  23.4412
 W0T  FBB  F  F     0  -0.306  -0.0591  -29.1695  25.1311
 W0T  CAU  C  CT    0   0.593   2.2859  -29.1904  25.5671
 W0T  FBC  F  F     0  -0.305   3.2464  -28.2531  25.6428
 W0T  FBD  F  F     0  -0.305   2.7855  -30.2472  24.9174
 W0T  CAT  C  CT    0   0.588   1.9117  -29.6582  27.0040
 W0T  FBE  F  F     0  -0.305   1.1135  -28.7492  27.5812
 W0T  FBF  F  F     0  -0.311   1.2317  -30.8137  26.8930
 W0T  CAS  C  CT    0   0.618   3.1236  -29.8995  27.9447
 W0T  FBG  F  F     0  -0.317   3.6431  -28.7071  28.2795
 W0T  FBH  F  F     0  -0.304   4.0609  -30.6016  27.2934
 W0T  CAR  C  CT    0   0.656   2.7761  -30.6395  29.2659
 W0T  FBI  F  F     0  -0.314   1.9351  -29.8567  29.9731
 W0T  FBJ  F  F     0  -0.319   3.9249  -30.7340  29.9628
 W0T  CAP  C  C     0   0.413   2.2284  -32.0702  29.0987
 W0T  OAQ  O  O     0  -0.439   2.9425  -32.9032  28.5804
 W0T  N    N  NH1   0  -0.639   1.0060  -32.2737  29.5815
 W0T  CA   C  CH1   0  -0.201   0.3952  -33.5812  29.5704
 W0T  C    C  C     0   0.560  -1.1071  -33.3968  29.5888
 W0T  O    O  O     0  -0.424  -1.6579  -32.3493  29.8083
 W0T  OXT  O  OH1   0  -0.583  -1.7309  -34.5361  29.3507
 W0T  CB   C  CH2   0  -0.557   0.8724  -34.4413  30.7628
 W0T  CG   C  CR5   0  -0.004   0.5672  -33.8263  32.0860
 W0T  CD2  C  CR56  0   0.033  -0.5934  -34.0419  32.9009
 W0T  CE3  C  CR16  0  -0.370  -1.7142  -34.8759  32.7993
 W0T  CZ3  C  CR16  0  -0.268  -2.6653  -34.8447  33.7998
 W0T  CH2  C  CR16  0  -0.284  -2.5241  -33.9939  34.9091
 W0T  CZ2  C  CR16  0  -0.304  -1.4268  -33.1658  35.0418
 W0T  CE2  C  CR56  0   0.352  -0.4676  -33.2023  34.0304
 W0T  NE1  N  NR15  0  -0.683   0.7061  -32.5201  33.9014
 W0T  CD1  C  CR15  0  -0.073   1.3233  -32.8950  32.7444
 W0T  H1   H  HNH1  0   0.419   0.4941  -31.5271  30.0281
 W0T  H2   H  HCH1  0   0.320   0.6676  -34.0907  28.6429
 W0T  H3   H  HOH1  0   0.491  -2.6913  -34.4135  29.3961
 W0T  H4   H  HCH2  0   0.274   0.4284  -35.4345  30.6780
 W0T  H5   H  HCH2  0   0.280   1.9476  -34.5821  30.6410
 W0T  H6   H  HCR6  0   0.239  -1.8339  -35.5446  31.9556
 W0T  H7   H  HCR6  0   0.246  -3.5350  -35.4855  33.7327
 W0T  H8   H  HCR6  0   0.250  -3.2873  -33.9910  35.6763
 W0T  H9   H  HCR6  0   0.259  -1.3150  -32.5150  35.8998
 W0T  H10  H  HNR5  0   0.410   1.0767  -31.8573  34.5614
 W0T  H11  H  HCR5  0   0.280   2.2793  -32.4730  32.4753

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
 W0T  FBA  CAV  single    1.339  0.020  1.339
 W0T  FAZ  CAW  single    1.326  0.020  1.326
 W0T  FAY  CAW  single    1.325  0.020  1.325
 W0T  CAV  CAW  single    1.551  0.020  1.551
 W0T  CAV  FBB  single    1.342  0.020  1.342
 W0T  CAV  CAU  single    1.571  0.020  1.571
 W0T  CAW  FAX  single    1.325  0.020  1.325
 W0T  FBD  CAU  single    1.337  0.020  1.337
 W0T  CAU  FBC  single    1.344  0.020  1.344
 W0T  CAU  CAT  single    1.557  0.020  1.557
 W0T  FBF  CAT  single    1.345  0.020  1.345
 W0T  CAT  FBE  single    1.340  0.020  1.340
 W0T  CAT  CAS  single    1.553  0.020  1.553
 W0T  FBH  CAS  single    1.340  0.020  1.340
 W0T  CAS  FBG  single    1.343  0.020  1.343
 W0T  CAS  CAR  single    1.554  0.020  1.554
 W0T  OAQ  CAP  double    1.213  0.020  1.213
 W0T  CAP  CAR  single    1.541  0.020  1.541
 W0T  CAP  N    single    1.330  0.020  1.330
 W0T  CAR  FBJ  single    1.347  0.020  1.347
 W0T  CAR  FBI  single    1.349  0.020  1.349
 W0T  CA   N    single    1.443  0.020  1.443
 W0T  CA   C    single    1.514  0.020  1.514
 W0T  CA   CB   single    1.546  0.020  1.546
 W0T  O    C    double    1.204  0.020  1.204
 W0T  C    OXT  single    1.321  0.020  1.321
 W0T  CB   CG   single    1.491  0.020  1.491
 W0T  CG   CD1  aromatic  1.368  0.020  1.368
 W0T  CG   CD2  aromatic  1.434  0.020  1.434
 W0T  CD1  NE1  aromatic  1.364  0.020  1.364
 W0T  CE3  CD2  aromatic  1.401  0.020  1.401
 W0T  CE3  CZ3  aromatic  1.381  0.020  1.381
 W0T  CD2  CE2  aromatic  1.413  0.020  1.413
 W0T  NE1  CE2  aromatic  1.364  0.020  1.364
 W0T  CZ3  CH2  aromatic  1.405  0.020  1.405
 W0T  CE2  CZ2  aromatic  1.394  0.020  1.394
 W0T  CH2  CZ2  aromatic  1.381  0.020  1.381
 W0T  N    H1   single    0.860  0.020  1.020
 W0T  CA   H2   single    0.970  0.020  1.090
 W0T  OXT  H3   single    0.850  0.020  0.980
 W0T  CB   H4   single    0.970  0.020  1.090
 W0T  CB   H5   single    0.970  0.020  1.090
 W0T  CE3  H6   single    0.930  0.020  1.080
 W0T  CZ3  H7   single    0.930  0.020  1.080
 W0T  CH2  H8   single    0.930  0.020  1.080
 W0T  CZ2  H9   single    0.930  0.020  1.080
 W0T  NE1  H10  single    0.860  0.020  1.020
 W0T  CD1  H11  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
 W0T  CAV  CAW  FAZ  108.70  3.000
 W0T  CAV  CAW  FAY  110.55  3.000
 W0T  FAZ  CAW  FAY  108.45  3.000
 W0T  CAV  CAW  FAX  111.60  3.000
 W0T  FAY  CAW  FAX  108.90  3.000
 W0T  FAZ  CAW  FAX  108.56  3.000
 W0T  CAU  CAV  FBB  109.72  3.000
 W0T  CAU  CAV  FBA  107.92  3.000
 W0T  FBB  CAV  FBA  108.06  3.000
 W0T  CAU  CAV  CAW  115.90  3.000
 W0T  FBB  CAV  CAW  108.27  3.000
 W0T  FBA  CAV  CAW  106.68  3.000
 W0T  CAT  CAU  FBD  107.50  3.000
 W0T  CAT  CAU  FBC  109.23  3.000
 W0T  FBD  CAU  FBC  108.14  3.000
 W0T  CAT  CAU  CAV  115.25  3.000
 W0T  FBC  CAU  CAV  108.74  3.000
 W0T  FBD  CAU  CAV  107.76  3.000
 W0T  CAS  CAT  FBF  108.11  3.000
 W0T  CAS  CAT  FBE  108.01  3.000
 W0T  FBF  CAT  FBE  108.48  3.000
 W0T  CAS  CAT  CAU  114.72  3.000
 W0T  FBE  CAT  CAU  109.68  3.000
 W0T  FBF  CAT  CAU  107.67  3.000
 W0T  CAR  CAS  FBH  108.68  3.000
 W0T  CAR  CAS  FBG  107.30  3.000
 W0T  FBH  CAS  FBG  108.41  3.000
 W0T  CAR  CAS  CAT  114.49  3.000
 W0T  FBG  CAS  CAT  108.35  3.000
 W0T  FBH  CAS  CAT  109.44  3.000
 W0T  CAP  CAR  FBJ  107.11  3.000
 W0T  FBJ  CAR  FBI  107.53  3.000
 W0T  CAP  CAR  FBI  111.96  3.000
 W0T  FBI  CAR  CAS  107.99  3.000
 W0T  FBJ  CAR  CAS  106.41  3.000
 W0T  CAP  CAR  CAS  115.43  3.000
 W0T  N    CAP  OAQ  126.22  3.000
 W0T  N    CAP  CAR  115.43  3.000
 W0T  OAQ  CAP  CAR  118.32  3.000
 W0T  H1   N    CA   117.31  3.000
 W0T  H1   N    CAP  120.90  3.000
 W0T  CA   N    CAP  121.66  3.000
 W0T  H2   CA   CB   108.56  3.000
 W0T  H2   CA   C    108.33  3.000
 W0T  CB   CA   C    111.40  3.000
 W0T  H2   CA   N    108.87  3.000
 W0T  CB   CA   N    111.57  3.000
 W0T  C    CA   N    108.04  3.000
 W0T  OXT  C    O    124.58  3.000
 W0T  OXT  C    CA   111.19  3.000
 W0T  O    C    CA   124.21  3.000
 W0T  H3   OXT  C    110.52  3.000
 W0T  H5   CB   H4   105.95  3.000
 W0T  H5   CB   CG   110.73  3.000
 W0T  H4   CB   CG   111.17  3.000
 W0T  H5   CB   CA   106.85  3.000
 W0T  H4   CB   CA   108.72  3.000
 W0T  CG   CB   CA   113.07  3.000
 W0T  CD1  CG   CD2  106.02  3.000
 W0T  CD2  CG   CB   127.44  3.000
 W0T  CD1  CG   CB   126.50  3.000
 W0T  CE2  CD2  CE3  118.88  3.000
 W0T  CE2  CD2  CG   107.03  3.000
 W0T  CE3  CD2  CG   134.08  3.000
 W0T  H6   CE3  CZ3  120.15  3.000
 W0T  H6   CE3  CD2  120.83  3.000
 W0T  CZ3  CE3  CD2  119.02  3.000
 W0T  H7   CZ3  CH2  119.22  3.000
 W0T  H7   CZ3  CE3  119.68  3.000
 W0T  CH2  CZ3  CE3  121.10  3.000
 W0T  H8   CH2  CZ2  119.38  3.000
 W0T  H8   CH2  CZ3  119.37  3.000
 W0T  CZ2  CH2  CZ3  121.25  3.000
 W0T  H9   CZ2  CE2  121.30  3.000
 W0T  H9   CZ2  CH2  121.23  3.000
 W0T  CE2  CZ2  CH2  117.46  3.000
 W0T  NE1  CE2  CZ2  130.36  3.000
 W0T  CZ2  CE2  CD2  122.29  3.000
 W0T  NE1  CE2  CD2  107.35  3.000
 W0T  H10  NE1  CD1  124.81  3.000
 W0T  H10  NE1  CE2  125.77  3.000
 W0T  CD1  NE1  CE2  109.40  3.000
 W0T  H11  CD1  NE1  120.33  3.000
 W0T  H11  CD1  CG   129.47  3.000
 W0T  NE1  CD1  CG   110.20  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
 W0T  CONST_01  CE2  NE1  CD1  CG      0.00   0.0  0
 W0T  CONST_02  CZ3  CE3  CD2  CG    180.00   0.0  0
 W0T  CONST_03  NE1  CE2  CD2  CG      0.00   0.0  0
 W0T  CONST_04  CZ2  CE2  CD2  CG    180.00   0.0  0
 W0T  CONST_05  NE1  CD1  CG   CD2     0.00   0.0  0
 W0T  CONST_06  CH2  CZ3  CE3  CD2     0.00   0.0  0
 W0T  CONST_07  CD1  NE1  CE2  CD2     0.00   0.0  0
 W0T  CONST_08  CH2  CZ2  CE2  CD2     0.00   0.0  0
 W0T  CONST_09  CD1  CG   CD2  CE3   180.00   0.0  0
 W0T  CONST_10  NE1  CE2  CD2  CE3   180.00   0.0  0
 W0T  CONST_11  CZ2  CE2  CD2  CE3     0.00   0.0  0
 W0T  CONST_12  CZ2  CH2  CZ3  CE3     0.00   0.0  0
 W0T  CONST_13  CE2  CD2  CE3  CZ3     0.00   0.0  0
 W0T  CONST_14  CE2  CZ2  CH2  CZ3     0.00   0.0  0
 W0T  CONST_15  NE1  CE2  CZ2  CH2   180.00   0.0  0
 W0T  CONST_16  CD1  NE1  CE2  CZ2   180.00   0.0  0
 W0T  CONST_17  CD1  CG   CD2  CE2     0.00   0.0  0
 W0T  CONST_18  NE1  CD1  CG   CB    180.00   0.0  0
 W0T  CONST_19  CE3  CD2  CG   CB      0.00   0.0  0
 W0T  CONST_20  CE2  CD2  CG   CB    180.00   0.0  0
 W0T  CONST_21  H10  NE1  CD1  CG    180.00   0.0  0
 W0T  CONST_22  H6   CE3  CD2  CG      0.00   0.0  0
 W0T  CONST_23  H11  CD1  CG   CD2   180.00   0.0  0
 W0T  CONST_24  H7   CZ3  CE3  CD2   180.00   0.0  0
 W0T  CONST_25  H9   CZ2  CE2  CD2   180.00   0.0  0
 W0T  CONST_26  H8   CH2  CZ3  CE3   180.00   0.0  0
 W0T  CONST_27  CA   N    CAP  CAR   180.00   0.0  0
 W0T  CONST_28  CA   N    CAP  OAQ     0.00   0.0  0
 W0T  CONST_29  H1   N    CAP  CAR     0.00   0.0  0
 W0T  CONST_30  H3   OXT  C    CA    180.00   0.0  0
 W0T  Var_01    CD1  CG   CB   CA    -84.56  30.0  2
 W0T  Var_02    FBA  CAV  CAW  FAX  -171.84  30.0  3
 W0T  Var_03    FBD  CAU  CAV  CAW  -144.00  30.0  3
 W0T  Var_04    FBF  CAT  CAU  CAV    73.28  30.0  3
 W0T  Var_05    FBH  CAS  CAT  CAU   -45.68  30.0  3
 W0T  Var_06    CAP  CAR  CAS  CAT    62.71  30.0  3
 W0T  Var_07    OAQ  CAP  CAR  CAS    62.12  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 W0T  chir_01  CA  N  C  CB  positiv

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
 W0T  plan-1  CB   0.020
 W0T  plan-1  CG   0.020
 W0T  plan-1  CD2  0.020
 W0T  plan-1  CE3  0.020
 W0T  plan-1  CZ3  0.020
 W0T  plan-1  CH2  0.020
 W0T  plan-1  CZ2  0.020
 W0T  plan-1  CE2  0.020
 W0T  plan-1  NE1  0.020
 W0T  plan-1  CD1  0.020
 W0T  plan-1  H6   0.020
 W0T  plan-1  H7   0.020
 W0T  plan-1  H8   0.020
 W0T  plan-1  H9   0.020
 W0T  plan-1  H10  0.020
 W0T  plan-1  H11  0.020
 W0T  plan-2  CAR  0.020
 W0T  plan-2  CAP  0.020
 W0T  plan-2  OAQ  0.020
 W0T  plan-2  N    0.020
 W0T  plan-2  CA   0.020
 W0T  plan-2  H1   0.020
 W0T  plan-3  CA   0.020
 W0T  plan-3  C    0.020
 W0T  plan-3  O    0.020
 W0T  plan-3  OXT  0.020
 W0T  plan-3  H3   0.020

