# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jul  5 20:59:50 2020
#   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  46  36  .  2021-08-24  2021-08-24  
;
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  -0.289  -6.8020   0.4033   1.2830
 W0T  CAW  C  CT     0   0.976  -5.9831  -0.0730   0.3551
 W0T  FAY  F  F      0  -0.288  -6.1070  -1.3935   0.3189
 W0T  FAZ  F  F      0  -0.286  -6.3436   0.4265  -0.8173
 W0T  CAV  C  CT     0   0.530  -4.5297   0.3389   0.7125
 W0T  FBA  F  F      0  -0.314  -4.4524   1.6738   0.5937
 W0T  FBB  F  F      0  -0.311  -4.3185   0.0047   1.9928
 W0T  CAU  C  CT     0   0.592  -3.4278  -0.3283  -0.1611
 W0T  FBC  F  F      0  -0.310  -3.3243  -1.6096   0.2235
 W0T  FBD  F  F      0  -0.308  -3.8160  -0.2964  -1.4449
 W0T  CAT  C  CT     0   0.614  -2.0301   0.3576  -0.0580
 W0T  FBE  F  F      0  -0.312  -2.0775   1.4927  -0.7715
 W0T  FBF  F  F      0  -0.313  -1.7923   0.6671   1.2260
 W0T  CAS  C  CT     0   0.606  -0.8518  -0.5237  -0.5717
 W0T  FBG  F  F      0  -0.309  -0.5961  -1.4585   0.3580
 W0T  FBH  F  F      0  -0.313  -1.2277  -1.1386  -1.7052
 W0T  CAR  C  CT     0   0.629   0.4726   0.2311  -0.8492
 W0T  FBI  F  F      0  -0.316   0.3240   0.9940  -1.9444
 W0T  FBJ  F  F      0  -0.322   0.7226   1.0495   0.1974
 W0T  CAP  C  C      0   0.423   1.6371  -0.7550  -1.1002
 W0T  OAQ  O  O      0  -0.469   1.6933  -1.2923  -2.1907
 W0T  N    N  NH1    0  -0.598   2.4883  -0.8966  -0.0967
 W0T  CA   C  CH1    0  -0.205   3.5680  -1.8592  -0.1143
 W0T  C    C  C      0   0.419   3.1098  -3.2562   0.3946
 W0T  O    O  O      0  -0.577   1.9089  -3.3990   0.6673
 W0T  OXT  O  OC    -1  -0.609   4.0167  -4.1082   0.4574
 W0T  CB   C  CH2    0  -0.580   4.7643  -1.3147   0.6743
 W0T  CG   C  CR5    0   0.038   5.3188  -0.0450   0.1161
 W0T  CD2  C  CR56   0   0.032   4.9238   1.2981   0.4245
 W0T  CE3  C  CR16   0  -0.383   3.9975   1.8601   1.3108
 W0T  CZ3  C  CR16   0  -0.267   3.8688   3.2335   1.3696
 W0T  CH2  C  CR16   0  -0.288   4.6500   4.0689   0.5527
 W0T  CZ2  C  CR16   0  -0.306   5.5757   3.5463  -0.3295
 W0T  CE2  C  CR56   0   0.351   5.7031   2.1587  -0.3823
 W0T  NE1  N  NR15   0  -0.687   6.5235   1.3743  -1.1370
 W0T  CD1  C  CR15   0  -0.084   6.2956   0.0609  -0.8342
 W0T  H1   H  HNH1   0   0.404   2.2642  -0.4798   0.7931
 W0T  H2   H  HCH1   0   0.259   3.8828  -1.9745  -1.1545
 W0T  H4   H  HCH2   0   0.243   4.4771  -1.1765   1.7227
 W0T  H5   H  HCH2   0   0.261   5.5307  -2.0891   0.6706
 W0T  H6   H  HCR6   0   0.233   3.3977   1.2281   1.9545
 W0T  H7   H  HCR6   0   0.243   3.1556   3.6783   2.0519
 W0T  H8   H  HCR6   0   0.247   4.5251   5.1421   0.6186
 W0T  H9   H  HCR6   0   0.257   6.1800   4.1904  -0.9560
 W0T  H10  H  HNR5   0   0.407   7.2090   1.7037  -1.7955
 W0T  H11  H  HCR5   0   0.279   6.8567  -0.7188  -1.3260

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    1.342  0.020  1.342
 W0T  FAZ  CAW  single    1.324  0.020  1.324
 W0T  FAY  CAW  single    1.327  0.020  1.327
 W0T  CAV  CAW  single    1.552  0.020  1.552
 W0T  CAV  FBB  single    1.340  0.020  1.340
 W0T  CAV  CAU  single    1.556  0.020  1.556
 W0T  CAW  FAX  single    1.326  0.020  1.326
 W0T  FBD  CAU  single    1.342  0.020  1.342
 W0T  CAU  FBC  single    1.342  0.020  1.342
 W0T  CAU  CAT  single    1.560  0.020  1.560
 W0T  FBF  CAT  single    1.342  0.020  1.342
 W0T  CAT  FBE  single    1.342  0.020  1.342
 W0T  CAT  CAS  single    1.559  0.020  1.559
 W0T  FBH  CAS  single    1.343  0.020  1.343
 W0T  CAS  FBG  single    1.343  0.020  1.343
 W0T  CAS  CAR  single    1.549  0.020  1.549
 W0T  OAQ  CAP  double    1.217  0.020  1.217
 W0T  CAP  CAR  single    1.546  0.020  1.546
 W0T  CAP  N    single    1.323  0.020  1.323
 W0T  CAR  FBJ  single    1.352  0.020  1.352
 W0T  CAR  FBI  single    1.343  0.020  1.343
 W0T  CA   N    single    1.447  0.020  1.447
 W0T  CA   C    single    1.556  0.020  1.556
 W0T  CA   CB   single    1.533  0.020  1.533
 W0T  O    C    deloc     1.240  0.020  1.240
 W0T  C    OXT  deloc     1.246  0.020  1.246
 W0T  CB   CG   single    1.494  0.020  1.494
 W0T  CG   CD1  aromatic  1.367  0.020  1.367
 W0T  CG   CD2  aromatic  1.434  0.020  1.434
 W0T  CD1  NE1  aromatic  1.367  0.020  1.367
 W0T  CE3  CD2  aromatic  1.400  0.020  1.400
 W0T  CE3  CZ3  aromatic  1.381  0.020  1.381
 W0T  CD2  CE2  aromatic  1.414  0.020  1.414
 W0T  NE1  CE2  aromatic  1.363  0.020  1.363
 W0T  CZ3  CH2  aromatic  1.406  0.020  1.406
 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  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  111.01  3.000
 W0T  CAV  CAW  FAY  110.97  3.000
 W0T  FAZ  CAW  FAY  109.02  3.000
 W0T  CAV  CAW  FAX  108.77  3.000
 W0T  FAY  CAW  FAX  108.59  3.000
 W0T  FAZ  CAW  FAX  108.41  3.000
 W0T  CAU  CAV  FBB  108.53  3.000
 W0T  CAU  CAV  FBA  109.63  3.000
 W0T  FBB  CAV  FBA  108.88  3.000
 W0T  CAU  CAV  CAW  114.83  3.000
 W0T  FBB  CAV  CAW  107.53  3.000
 W0T  FBA  CAV  CAW  107.30  3.000
 W0T  CAT  CAU  FBD  108.18  3.000
 W0T  CAT  CAU  FBC  109.37  3.000
 W0T  FBD  CAU  FBC  108.62  3.000
 W0T  CAT  CAU  CAV  114.12  3.000
 W0T  FBC  CAU  CAV  107.64  3.000
 W0T  FBD  CAU  CAV  108.78  3.000
 W0T  CAS  CAT  FBF  108.17  3.000
 W0T  CAS  CAT  FBE  109.26  3.000
 W0T  FBF  CAT  FBE  108.66  3.000
 W0T  CAS  CAT  CAU  114.01  3.000
 W0T  FBE  CAT  CAU  107.77  3.000
 W0T  FBF  CAT  CAU  108.86  3.000
 W0T  CAR  CAS  FBH  108.13  3.000
 W0T  CAR  CAS  FBG  107.47  3.000
 W0T  FBH  CAS  FBG  108.59  3.000
 W0T  CAR  CAS  CAT  115.45  3.000
 W0T  FBG  CAS  CAT  108.02  3.000
 W0T  FBH  CAS  CAT  108.99  3.000
 W0T  CAP  CAR  FBJ  111.86  3.000
 W0T  FBJ  CAR  FBI  107.93  3.000
 W0T  CAP  CAR  FBI  108.25  3.000
 W0T  FBI  CAR  CAS  109.16  3.000
 W0T  FBJ  CAR  CAS  108.33  3.000
 W0T  CAP  CAR  CAS  111.23  3.000
 W0T  N    CAP  OAQ  127.05  3.000
 W0T  N    CAP  CAR  115.43  3.000
 W0T  OAQ  CAP  CAR  117.50  3.000
 W0T  H1   N    CA   116.87  3.000
 W0T  H1   N    CAP  118.83  3.000
 W0T  CA   N    CAP  122.82  3.000
 W0T  H2   CA   CB   107.60  3.000
 W0T  H2   CA   C    107.54  3.000
 W0T  CB   CA   C    112.37  3.000
 W0T  H2   CA   N    107.26  3.000
 W0T  CB   CA   N    109.87  3.000
 W0T  C    CA   N    111.94  3.000
 W0T  OXT  C    O    127.97  3.000
 W0T  OXT  C    CA   114.59  3.000
 W0T  O    C    CA   117.43  3.000
 W0T  H5   CB   H4   106.09  3.000
 W0T  H5   CB   CG   109.99  3.000
 W0T  H4   CB   CG   110.34  3.000
 W0T  H5   CB   CA   107.14  3.000
 W0T  H4   CB   CA   109.42  3.000
 W0T  CG   CB   CA   113.54  3.000
 W0T  CD1  CG   CD2  105.89  3.000
 W0T  CD2  CG   CB   127.86  3.000
 W0T  CD1  CG   CB   126.22  3.000
 W0T  CE2  CD2  CE3  118.80  3.000
 W0T  CE2  CD2  CG   107.20  3.000
 W0T  CE3  CD2  CG   134.00  3.000
 W0T  H6   CE3  CZ3  120.23  3.000
 W0T  H6   CE3  CD2  120.56  3.000
 W0T  CZ3  CE3  CD2  119.21  3.000
 W0T  H7   CZ3  CH2  119.22  3.000
 W0T  H7   CZ3  CE3  119.80  3.000
 W0T  CH2  CZ3  CE3  120.97  3.000
 W0T  H8   CH2  CZ2  119.42  3.000
 W0T  H8   CH2  CZ3  119.33  3.000
 W0T  CZ2  CH2  CZ3  121.25  3.000
 W0T  H9   CZ2  CE2  121.27  3.000
 W0T  H9   CZ2  CH2  121.23  3.000
 W0T  CE2  CZ2  CH2  117.50  3.000
 W0T  NE1  CE2  CZ2  130.43  3.000
 W0T  CZ2  CE2  CD2  122.26  3.000
 W0T  NE1  CE2  CD2  107.31  3.000
 W0T  H10  NE1  CD1  124.97  3.000
 W0T  H10  NE1  CE2  125.74  3.000
 W0T  CD1  NE1  CE2  109.26  3.000
 W0T  H11  CD1  NE1  120.44  3.000
 W0T  H11  CD1  CG   129.23  3.000
 W0T  NE1  CD1  CG   110.34  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  Var_01    CD1  CG   CB   CA   -89.34  30.0  2
 W0T  Var_02    FBA  CAV  CAW  FAX  -66.85  30.0  3
 W0T  Var_03    FBD  CAU  CAV  CAW   43.81  30.0  3
 W0T  Var_04    FBF  CAT  CAU  CAV   41.93  30.0  3
 W0T  Var_05    FBH  CAS  CAT  CAU   42.18  30.0  3
 W0T  Var_06    CAP  CAR  CAS  CAT  169.58  30.0  3
 W0T  Var_07    OAQ  CAP  CAR  CAS   77.26  30.0  1

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

