# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 11:44:18 2021
#   Inital geometry file: a 132 line input string
#   Ligand name: (2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecakis(fluoranyl)decanoylamino]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)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
 W10  W10  '(2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecakis(fluoranyl)decanoylamino]propanoic acid'  ligand  56  45  .  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_W10
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
 W10  FBQ  F  F     0  -0.283  26.3995  23.4782  20.3011
 W10  CAZ  C  CT    0   0.952  27.6829  23.7092  20.0616
 W10  FBR  F  F     0  -0.290  28.0983  22.8611  19.1313
 W10  FBS  F  F     0  -0.288  28.3809  23.4836  21.1652
 W10  CAY  C  CT    0   0.558  27.9055  25.1563  19.5541
 W10  FBO  F  F     0  -0.317  27.4759  25.1960  18.2821
 W10  FBP  F  F     0  -0.308  29.2232  25.3971  19.5662
 W10  CAX  C  CT    0   0.618  27.1707  26.3403  20.2651
 W10  FBA  F  F     0  -0.307  25.8521  26.1887  20.0795
 W10  FBB  F  F     0  -0.314  27.5743  27.4405  19.6115
 W10  CAW  C  CT    0   0.594  27.4380  26.5360  21.7810
 W10  FBC  F  F     0  -0.305  28.7579  26.6919  21.9599
 W10  FBD  F  F     0  -0.314  27.0361  25.4224  22.4139
 W10  CAV  C  CT    0   0.618  26.6863  27.7383  22.4380
 W10  FBE  F  F     0  -0.311  25.3861  27.4167  22.5053
 W10  FBF  F  F     0  -0.305  26.8197  28.8311  21.6770
 W10  CAU  C  CT    0   0.616  27.2076  28.0926  23.8705
 W10  FBG  F  F     0  -0.311  28.3545  28.7733  23.7314
 W10  FBH  F  F     0  -0.310  27.4563  26.9641  24.5491
 W10  CAT  C  CT    0   0.617  26.2035  28.9461  24.7080
 W10  FBI  F  F     0  -0.311  25.2275  28.1315  25.1349
 W10  FBJ  F  F     0  -0.311  25.6654  29.8895  23.9210
 W10  CAS  C  CT    0   0.611  26.8468  29.6564  25.9367
 W10  FBK  F  F     0  -0.308  27.5387  30.7175  25.4917
 W10  FBL  F  F     0  -0.314  27.7047  28.8161  26.5417
 W10  CAR  C  CT    0   0.626  25.8473  30.1562  27.0118
 W10  FBM  F  F     0  -0.314  25.3656  29.0918  27.6840
 W10  FBN  F  F     0  -0.311  24.8219  30.7752  26.4101
 W10  CAP  C  C     0   0.428  26.5200  31.1578  27.9821
 W10  OAQ  O  O     0  -0.434  26.4425  32.3447  27.7507
 W10  N    N  NH1   0  -0.635  27.1651  30.5924  29.0024
 W10  CA   C  CH1   0  -0.187  27.8211  31.3903  30.0145
 W10  C    C  C     0   0.557  28.9868  30.5954  30.5662
 W10  OXT  O  OH1   0  -0.568  29.9959  31.3670  30.9118
 W10  O    O  O     0  -0.434  28.9607  29.3977  30.7005
 W10  CB   C  CH2   0  -0.554  26.8438  31.7456  31.1582
 W10  CG   C  CR5   0   0.013  27.4357  32.6656  32.1666
 W10  CD2  C  CR56  0   0.033  27.7546  34.0471  31.9661
 W10  CE3  C  CR16  0  -0.374  27.6011  34.9284  30.8896
 W10  CZ3  C  CR16  0  -0.268  28.0164  36.2372  31.0343
 W10  CH2  C  CR16  0  -0.284  28.5873  36.6856  32.2378
 W10  CZ2  C  CR16  0  -0.305  28.7508  35.8379  33.3170
 W10  CE2  C  CR56  0   0.356  28.3292  34.5176  33.1669
 W10  NE1  N  NR15  0  -0.688  28.3551  33.4707  34.0415
 W10  CD1  C  CR15  0  -0.073  27.8210  32.3662  33.4423
 W10  H1   H  HNH1  0   0.418  27.0848  29.6010  29.1799
 W10  H2   H  HCH1  0   0.304  28.1900  32.3035  29.5472
 W10  H3   H  HOH1  0   0.488  30.6962  30.8417  31.3296
 W10  H4   H  HCH2  0   0.273  25.9656  32.2054  30.6970
 W10  H5   H  HCH2  0   0.269  26.5020  30.8210  31.6292
 W10  H6   H  HCR6  0   0.235  27.1603  34.5915  29.9578
 W10  H7   H  HCR6  0   0.247  27.9039  36.9321  30.2123
 W10  H8   H  HCR6  0   0.250  28.9049  37.7170  32.3214
 W10  H9   H  HCR6  0   0.259  29.1896  36.1880  34.2428
 W10  H10  H  HNR5  0   0.409  28.6968  33.5029  34.9874
 W10  H11  H  HCR5  0   0.285  27.7534  31.4306  33.9757

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
 W10  FBO  CAY  single    1.343  0.020  1.343
 W10  FBB  CAX  single    1.342  0.020  1.342
 W10  FBA  CAX  single    1.340  0.020  1.340
 W10  CAY  CAX  single    1.564  0.020  1.564
 W10  CAY  FBP  single    1.340  0.020  1.340
 W10  CAY  CAZ  single    1.550  0.020  1.550
 W10  CAX  CAW  single    1.552  0.020  1.552
 W10  FBR  CAZ  single    1.326  0.020  1.326
 W10  FBF  CAV  single    1.338  0.020  1.338
 W10  CAZ  FBQ  single    1.326  0.020  1.326
 W10  CAZ  FBS  single    1.325  0.020  1.325
 W10  FBC  CAW  single    1.341  0.020  1.341
 W10  CAW  CAV  single    1.563  0.020  1.563
 W10  CAW  FBD  single    1.342  0.020  1.342
 W10  CAV  FBE  single    1.341  0.020  1.341
 W10  CAV  CAU  single    1.565  0.020  1.565
 W10  FBG  CAU  single    1.341  0.020  1.341
 W10  FBJ  CAT  single    1.341  0.020  1.341
 W10  CAU  CAT  single    1.561  0.020  1.561
 W10  CAU  FBH  single    1.340  0.020  1.340
 W10  CAT  FBI  single    1.341  0.020  1.341
 W10  CAT  CAS  single    1.558  0.020  1.558
 W10  FBK  CAS  single    1.343  0.020  1.343
 W10  FBN  CAR  single    1.340  0.020  1.340
 W10  CAS  CAR  single    1.551  0.020  1.551
 W10  CAS  FBL  single    1.345  0.020  1.345
 W10  CAR  FBM  single    1.348  0.020  1.348
 W10  CAR  CAP  single    1.548  0.020  1.548
 W10  CAP  OAQ  double    1.212  0.020  1.212
 W10  CAP  N    single    1.333  0.020  1.333
 W10  N    CA   single    1.446  0.020  1.446
 W10  CA   C    single    1.515  0.020  1.515
 W10  CA   CB   single    1.546  0.020  1.546
 W10  O    C    double    1.206  0.020  1.206
 W10  C    OXT  single    1.316  0.020  1.316
 W10  CB   CG   single    1.488  0.020  1.488
 W10  CG   CD2  aromatic  1.432  0.020  1.432
 W10  CG   CD1  aromatic  1.366  0.020  1.366
 W10  CE3  CD2  aromatic  1.400  0.020  1.400
 W10  CE3  CZ3  aromatic  1.381  0.020  1.381
 W10  CD2  CE2  aromatic  1.412  0.020  1.412
 W10  CZ3  CH2  aromatic  1.405  0.020  1.405
 W10  CD1  NE1  aromatic  1.365  0.020  1.365
 W10  CE2  NE1  aromatic  1.364  0.020  1.364
 W10  CE2  CZ2  aromatic  1.394  0.020  1.394
 W10  CH2  CZ2  aromatic  1.382  0.020  1.382
 W10  N    H1   single    0.860  0.020  1.020
 W10  CA   H2   single    0.970  0.020  1.090
 W10  OXT  H3   single    0.850  0.020  0.980
 W10  CB   H4   single    0.970  0.020  1.090
 W10  CB   H5   single    0.970  0.020  1.090
 W10  CE3  H6   single    0.930  0.020  1.080
 W10  CZ3  H7   single    0.930  0.020  1.080
 W10  CH2  H8   single    0.930  0.020  1.080
 W10  CZ2  H9   single    0.930  0.020  1.080
 W10  NE1  H10  single    0.860  0.020  1.020
 W10  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
 W10  CAY  CAZ  FBS  110.86  3.000
 W10  FBS  CAZ  FBR  108.09  3.000
 W10  CAY  CAZ  FBR  108.82  3.000
 W10  FBS  CAZ  FBQ  109.26  3.000
 W10  FBR  CAZ  FBQ  108.58  3.000
 W10  CAY  CAZ  FBQ  111.16  3.000
 W10  CAX  CAY  FBP  108.78  3.000
 W10  FBP  CAY  FBO  108.53  3.000
 W10  CAX  CAY  FBO  104.94  3.000
 W10  FBP  CAY  CAZ  107.83  3.000
 W10  CAX  CAY  CAZ  119.38  3.000
 W10  FBO  CAY  CAZ  106.96  3.000
 W10  CAW  CAX  FBB  108.70  3.000
 W10  CAW  CAX  FBA  108.60  3.000
 W10  FBB  CAX  FBA  108.74  3.000
 W10  CAW  CAX  CAY  117.29  3.000
 W10  FBA  CAX  CAY  108.27  3.000
 W10  FBB  CAX  CAY  104.95  3.000
 W10  CAV  CAW  FBD  107.22  3.000
 W10  FBD  CAW  FBC  109.16  3.000
 W10  CAV  CAW  FBC  109.14  3.000
 W10  FBD  CAW  CAX  107.72  3.000
 W10  CAV  CAW  CAX  115.15  3.000
 W10  FBC  CAW  CAX  108.33  3.000
 W10  CAU  CAV  FBF  107.60  3.000
 W10  CAU  CAV  FBE  109.35  3.000
 W10  FBF  CAV  FBE  108.72  3.000
 W10  CAU  CAV  CAW  113.50  3.000
 W10  FBE  CAV  CAW  107.64  3.000
 W10  FBF  CAV  CAW  109.95  3.000
 W10  CAT  CAU  FBH  107.94  3.000
 W10  FBH  CAU  FBG  108.74  3.000
 W10  CAT  CAU  FBG  109.16  3.000
 W10  FBH  CAU  CAV  109.55  3.000
 W10  CAT  CAU  CAV  113.61  3.000
 W10  FBG  CAU  CAV  107.75  3.000
 W10  CAS  CAT  FBJ  107.92  3.000
 W10  CAS  CAT  FBI  109.04  3.000
 W10  FBJ  CAT  FBI  108.79  3.000
 W10  CAS  CAT  CAU  113.99  3.000
 W10  FBI  CAT  CAU  107.87  3.000
 W10  FBJ  CAT  CAU  109.13  3.000
 W10  CAR  CAS  FBL  107.50  3.000
 W10  FBL  CAS  FBK  108.31  3.000
 W10  CAR  CAS  FBK  107.89  3.000
 W10  FBL  CAS  CAT  109.47  3.000
 W10  CAR  CAS  CAT  115.31  3.000
 W10  FBK  CAS  CAT  108.16  3.000
 W10  CAP  CAR  FBN  108.36  3.000
 W10  CAP  CAR  FBM  110.71  3.000
 W10  FBN  CAR  FBM  108.37  3.000
 W10  CAP  CAR  CAS  111.28  3.000
 W10  FBM  CAR  CAS  108.76  3.000
 W10  FBN  CAR  CAS  109.31  3.000
 W10  N    CAP  OAQ  126.35  3.000
 W10  N    CAP  CAR  114.55  3.000
 W10  OAQ  CAP  CAR  119.09  3.000
 W10  H1   N    CA   117.03  3.000
 W10  H1   N    CAP  120.81  3.000
 W10  CA   N    CAP  121.41  3.000
 W10  H2   CA   CB   109.79  3.000
 W10  H2   CA   C    109.59  3.000
 W10  CB   CA   C    109.74  3.000
 W10  H2   CA   N    108.40  3.000
 W10  CB   CA   N    110.97  3.000
 W10  C    CA   N    108.32  3.000
 W10  O    C    OXT  124.73  3.000
 W10  OXT  C    CA   112.20  3.000
 W10  O    C    CA   123.04  3.000
 W10  H3   OXT  C    110.43  3.000
 W10  H5   CB   H4   106.65  3.000
 W10  H5   CB   CG   110.83  3.000
 W10  H4   CB   CG   110.21  3.000
 W10  H5   CB   CA   108.80  3.000
 W10  H4   CB   CA   107.00  3.000
 W10  CG   CB   CA   113.08  3.000
 W10  CD1  CG   CD2  106.23  3.000
 W10  CD1  CG   CB   127.57  3.000
 W10  CD2  CG   CB   126.17  3.000
 W10  CE2  CD2  CE3  119.27  3.000
 W10  CE2  CD2  CG   107.03  3.000
 W10  CE3  CD2  CG   133.69  3.000
 W10  H6   CE3  CZ3  120.45  3.000
 W10  H6   CE3  CD2  120.65  3.000
 W10  CZ3  CE3  CD2  118.90  3.000
 W10  H7   CZ3  CH2  119.19  3.000
 W10  H7   CZ3  CE3  119.85  3.000
 W10  CH2  CZ3  CE3  120.95  3.000
 W10  H8   CH2  CZ2  119.30  3.000
 W10  H8   CH2  CZ3  119.30  3.000
 W10  CZ2  CH2  CZ3  121.40  3.000
 W10  H9   CZ2  CE2  121.39  3.000
 W10  H9   CZ2  CH2  121.16  3.000
 W10  CE2  CZ2  CH2  117.45  3.000
 W10  NE1  CE2  CZ2  130.69  3.000
 W10  CZ2  CE2  CD2  122.02  3.000
 W10  NE1  CE2  CD2  107.29  3.000
 W10  H10  NE1  CD1  124.84  3.000
 W10  H10  NE1  CE2  125.76  3.000
 W10  CD1  NE1  CE2  109.39  3.000
 W10  H11  CD1  NE1  120.59  3.000
 W10  H11  CD1  CG   129.35  3.000
 W10  NE1  CD1  CG   110.05  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
 W10  CONST_01  CZ3  CE3  CD2  CG   180.00   0.0  0
 W10  CONST_02  NE1  CE2  CD2  CG     0.00   0.0  0
 W10  CONST_03  CZ2  CE2  CD2  CG   180.00   0.0  0
 W10  CONST_04  CE2  NE1  CD1  CG     0.00   0.0  0
 W10  CONST_05  NE1  CD1  CG   CD2    0.00   0.0  0
 W10  CONST_06  CH2  CZ3  CE3  CD2    0.00   0.0  0
 W10  CONST_07  CD1  NE1  CE2  CD2    0.00   0.0  0
 W10  CONST_08  CH2  CZ2  CE2  CD2    0.00   0.0  0
 W10  CONST_09  CD1  CG   CD2  CE3  180.00   0.0  0
 W10  CONST_10  NE1  CE2  CD2  CE3  180.00   0.0  0
 W10  CONST_11  CZ2  CE2  CD2  CE3    0.00   0.0  0
 W10  CONST_12  CZ2  CH2  CZ3  CE3    0.00   0.0  0
 W10  CONST_13  CE2  CD2  CE3  CZ3    0.00   0.0  0
 W10  CONST_14  CE2  CZ2  CH2  CZ3    0.00   0.0  0
 W10  CONST_15  NE1  CE2  CZ2  CH2  180.00   0.0  0
 W10  CONST_16  CD1  NE1  CE2  CZ2  180.00   0.0  0
 W10  CONST_17  CD1  CG   CD2  CE2    0.00   0.0  0
 W10  CONST_18  CE3  CD2  CG   CB     0.00   0.0  0
 W10  CONST_19  CE2  CD2  CG   CB   180.00   0.0  0
 W10  CONST_20  NE1  CD1  CG   CB   180.00   0.0  0
 W10  CONST_21  H6   CE3  CD2  CG     0.00   0.0  0
 W10  CONST_22  H10  NE1  CD1  CG   180.00   0.0  0
 W10  CONST_23  H11  CD1  CG   CD2  180.00   0.0  0
 W10  CONST_24  H7   CZ3  CE3  CD2  180.00   0.0  0
 W10  CONST_25  H9   CZ2  CE2  CD2  180.00   0.0  0
 W10  CONST_26  H8   CH2  CZ3  CE3  180.00   0.0  0
 W10  CONST_27  CA   N    CAP  CAR  180.00   0.0  0
 W10  CONST_28  CA   N    CAP  OAQ    0.00   0.0  0
 W10  CONST_29  H1   N    CAP  CAR    0.00   0.0  0
 W10  CONST_30  H3   OXT  C    CA   180.00   0.0  0
 W10  Var_01    CD2  CG   CB   CA    69.99  30.0  2
 W10  Var_02    FBO  CAY  CAZ  FBQ  -74.48  30.0  3
 W10  Var_03    FBB  CAX  CAY  CAZ  179.44  30.0  3
 W10  Var_04    FBC  CAW  CAX  CAY   57.13  30.0  3
 W10  Var_05    FBF  CAV  CAW  CAX  -47.00  30.0  3
 W10  Var_06    FBG  CAU  CAV  CAW   77.70  30.0  3
 W10  Var_07    FBJ  CAT  CAU  CAV  -42.07  30.0  3
 W10  Var_08    FBK  CAS  CAT  CAU   76.41  30.0  3
 W10  Var_09    FBN  CAR  CAS  CAT  -45.25  30.0  3
 W10  Var_10    OAQ  CAP  CAR  CAS   93.39  30.0  3

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
 W10  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
 W10  plan-1  CB   0.020
 W10  plan-1  CG   0.020
 W10  plan-1  CD2  0.020
 W10  plan-1  CE3  0.020
 W10  plan-1  CZ3  0.020
 W10  plan-1  CH2  0.020
 W10  plan-1  CZ2  0.020
 W10  plan-1  CE2  0.020
 W10  plan-1  NE1  0.020
 W10  plan-1  CD1  0.020
 W10  plan-1  H6   0.020
 W10  plan-1  H7   0.020
 W10  plan-1  H8   0.020
 W10  plan-1  H9   0.020
 W10  plan-1  H10  0.020
 W10  plan-1  H11  0.020
 W10  plan-2  CAR  0.020
 W10  plan-2  CAP  0.020
 W10  plan-2  OAQ  0.020
 W10  plan-2  N    0.020
 W10  plan-2  CA   0.020
 W10  plan-2  H1   0.020
 W10  plan-3  CA   0.020
 W10  plan-3  C    0.020
 W10  plan-3  OXT  0.020
 W10  plan-3  O    0.020
 W10  plan-3  H3   0.020

