# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jul  6 08:17:03 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)-L-tryptophan
#   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)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
 W09  W09  N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)-L-tryptophan  ligand  52  42  .  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_W09
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
 W09  FBN  F  F      0  -0.286  -7.2476  -1.4901   0.4662
 W09  CAY  C  CT     0   0.977  -7.1064  -0.1875   0.2742
 W09  FBO  F  F      0  -0.289  -8.1051   0.2347  -0.4893
 W09  FBP  F  F      0  -0.288  -7.1761   0.4332   1.4444
 W09  CAX  C  CT     0   0.530  -5.7655   0.1257  -0.4434
 W09  FBL  F  F      0  -0.314  -5.7054  -0.6523  -1.5357
 W09  FBM  F  F      0  -0.310  -5.8008   1.4089  -0.8266
 W09  CAW  C  CT     0   0.594  -4.4932  -0.0951   0.4244
 W09  FBJ  F  F      0  -0.310  -4.4277   0.9060   1.3150
 W09  FBK  F  F      0  -0.306  -4.6167  -1.2527   1.0903
 W09  CAV  C  CT     0   0.616  -3.1657  -0.1466  -0.3964
 W09  FBH  F  F      0  -0.311  -3.0891  -1.3519  -0.9788
 W09  FBI  F  F      0  -0.310  -3.2053   0.7933  -1.3516
 W09  CAU  C  CT     0   0.616  -1.8852   0.0905   0.4646
 W09  FBF  F  F      0  -0.311  -1.8101   1.4013   0.7368
 W09  FBG  F  F      0  -0.312  -2.0047  -0.5858   1.6167
 W09  CAT  C  CT     0   0.618  -0.5626  -0.3647  -0.2312
 W09  FBD  F  F      0  -0.312  -0.4902  -1.7015  -0.1466
 W09  FBE  F  F      0  -0.314  -0.6107  -0.0160  -1.5261
 W09  CAS  C  CT     0   0.608   0.7241   0.2547   0.3917
 W09  FBB  F  F      0  -0.316   0.8065   1.5347  -0.0155
 W09  FBC  F  F      0  -0.314   0.6115   0.2405   1.7298
 W09  CAR  C  CT     0   0.640   2.0555  -0.4438   0.0095
 W09  FAZ  F  F      0  -0.313   2.1414  -1.6096   0.6669
 W09  FBA  F  F      0  -0.324   2.0321  -0.7103  -1.3151
 W09  CAP  C  C      0   0.433   3.2656   0.4370   0.4001
 W09  OAQ  O  O      0  -0.462   3.5747   0.4758   1.5757
 W09  N    N  NH1    0  -0.615   3.8271   1.0895  -0.6055
 W09  CA   C  CH1    0  -0.209   4.9519   1.9897  -0.4770
 W09  C    C  C      0   0.425   4.8134   3.1275  -1.5161
 W09  OXT  O  OC     0  -0.599   5.5611   4.1037  -1.3408
 W09  O    O  O     -1  -0.593   4.0079   2.9399  -2.4481
 W09  CB   C  CH2    0  -0.534   6.2880   1.2580  -0.7148
 W09  CG   C  CR5    0   0.027   6.4735   0.0526   0.1429
 W09  CD2  C  CR56   0   0.023   5.9747  -1.2687  -0.1024
 W09  CE3  C  CR16   0  -0.369   5.2650  -1.8613  -1.1536
 W09  CZ3  C  CR16   0  -0.263   4.9269  -3.1971  -1.0672
 W09  CH2  C  CR16   0  -0.285   5.2861  -3.9646   0.0529
 W09  CZ2  C  CR16   0  -0.310   5.9907  -3.4106   1.1042
 W09  CE2  C  CR56   0   0.356   6.3241  -2.0598   1.0149
 W09  NE1  N  NR15   0  -0.689   7.0015  -1.2573   1.8841
 W09  CD1  C  CR15   0  -0.080   7.0910   0.0018   1.3599
 W09  H1   H  HNH1   0   0.396   3.4246   1.0708  -1.5334
 W09  H2   H  HCH1   0   0.251   4.9534   2.4041   0.5329
 W09  H4   H  HCH2   0   0.235   6.3484   0.9760  -1.7711
 W09  H5   H  HCH2   0   0.251   7.0911   1.9761  -0.5414
 W09  H6   H  HCR6   0   0.234   4.9829  -1.2850  -2.0260
 W09  H7   H  HCR6   0   0.239   4.3764  -3.6638  -1.8740
 W09  H8   H  HCR6   0   0.243   5.0072  -5.0099   0.0931
 W09  H9   H  HCR6   0   0.253   6.2711  -4.0041   1.9657
 W09  H10  H  HNR5   0   0.404   7.3959  -1.5459   2.7630
 W09  H11  H  HCR5   0   0.275   7.5934   0.7863   1.9046

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
 W09  FBP  CAY  single    1.326  0.020  1.326
 W09  FBN  CAY  single    1.324  0.020  1.324
 W09  FBO  CAY  single    1.326  0.020  1.326
 W09  CAY  CAX  single    1.553  0.020  1.553
 W09  CAX  FBL  single    1.342  0.020  1.342
 W09  CAX  CAW  single    1.556  0.020  1.556
 W09  CAX  FBM  single    1.340  0.020  1.340
 W09  FBJ  CAW  single    1.341  0.020  1.341
 W09  CAW  FBK  single    1.341  0.020  1.341
 W09  CAW  CAV  single    1.562  0.020  1.562
 W09  FBH  CAV  single    1.341  0.020  1.341
 W09  CAV  FBI  single    1.341  0.020  1.341
 W09  CAV  CAU  single    1.561  0.020  1.561
 W09  FBG  CAU  single    1.341  0.020  1.341
 W09  CAU  FBF  single    1.341  0.020  1.341
 W09  CAU  CAT  single    1.562  0.020  1.562
 W09  FBD  CAT  single    1.341  0.020  1.341
 W09  CAT  FBE  single    1.342  0.020  1.342
 W09  CAT  CAS  single    1.558  0.020  1.558
 W09  FBC  CAS  single    1.343  0.020  1.343
 W09  CAS  FBB  single    1.346  0.020  1.346
 W09  CAS  CAR  single    1.551  0.020  1.551
 W09  OAQ  CAP  double    1.216  0.020  1.216
 W09  CAP  CAR  single    1.547  0.020  1.547
 W09  CAP  N    single    1.324  0.020  1.324
 W09  CAR  FAZ  single    1.341  0.020  1.341
 W09  CAR  FBA  single    1.351  0.020  1.351
 W09  O    C    deloc     1.246  0.020  1.246
 W09  CA   C    single    1.547  0.020  1.547
 W09  CA   N    single    1.446  0.020  1.446
 W09  CA   CB   single    1.542  0.020  1.542
 W09  C    OXT  deloc     1.242  0.020  1.242
 W09  CB   CG   single    1.491  0.020  1.491
 W09  CG   CD1  aromatic  1.366  0.020  1.366
 W09  CG   CD2  aromatic  1.433  0.020  1.433
 W09  CD1  NE1  aromatic  1.367  0.020  1.367
 W09  CE3  CD2  aromatic  1.400  0.020  1.400
 W09  CE3  CZ3  aromatic  1.381  0.020  1.381
 W09  CD2  CE2  aromatic  1.413  0.020  1.413
 W09  NE1  CE2  aromatic  1.363  0.020  1.363
 W09  CZ3  CH2  aromatic  1.405  0.020  1.405
 W09  CE2  CZ2  aromatic  1.394  0.020  1.394
 W09  CH2  CZ2  aromatic  1.382  0.020  1.382
 W09  N    H1   single    0.860  0.020  1.020
 W09  CA   H2   single    0.970  0.020  1.090
 W09  CB   H4   single    0.970  0.020  1.090
 W09  CB   H5   single    0.970  0.020  1.090
 W09  CE3  H6   single    0.930  0.020  1.080
 W09  CZ3  H7   single    0.930  0.020  1.080
 W09  CH2  H8   single    0.930  0.020  1.080
 W09  CZ2  H9   single    0.930  0.020  1.080
 W09  NE1  H10  single    0.860  0.020  1.020
 W09  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
 W09  CAX  CAY  FBP  111.02  3.000
 W09  CAX  CAY  FBO  108.67  3.000
 W09  FBP  CAY  FBO  108.62  3.000
 W09  CAX  CAY  FBN  110.95  3.000
 W09  FBO  CAY  FBN  108.44  3.000
 W09  FBP  CAY  FBN  109.07  3.000
 W09  CAW  CAX  FBM  108.48  3.000
 W09  FBM  CAX  FBL  108.88  3.000
 W09  CAW  CAX  FBL  109.57  3.000
 W09  FBM  CAX  CAY  107.62  3.000
 W09  CAW  CAX  CAY  114.82  3.000
 W09  FBL  CAX  CAY  107.33  3.000
 W09  CAV  CAW  FBK  108.10  3.000
 W09  CAV  CAW  FBJ  109.39  3.000
 W09  FBK  CAW  FBJ  108.60  3.000
 W09  CAV  CAW  CAX  114.00  3.000
 W09  FBK  CAW  CAX  108.91  3.000
 W09  FBJ  CAW  CAX  107.72  3.000
 W09  CAU  CAV  FBI  108.10  3.000
 W09  CAU  CAV  FBH  109.22  3.000
 W09  FBI  CAV  FBH  108.81  3.000
 W09  CAU  CAV  CAW  113.73  3.000
 W09  FBI  CAV  CAW  109.04  3.000
 W09  FBH  CAV  CAW  107.85  3.000
 W09  CAT  CAU  FBG  108.12  3.000
 W09  CAT  CAU  FBF  109.13  3.000
 W09  FBG  CAU  FBF  108.88  3.000
 W09  CAT  CAU  CAV  113.86  3.000
 W09  FBF  CAU  CAV  107.84  3.000
 W09  FBG  CAU  CAV  108.91  3.000
 W09  CAS  CAT  FBE  108.19  3.000
 W09  CAS  CAT  FBD  109.05  3.000
 W09  FBE  CAT  FBD  108.77  3.000
 W09  CAS  CAT  CAU  113.91  3.000
 W09  FBE  CAT  CAU  108.89  3.000
 W09  FBD  CAT  CAU  107.93  3.000
 W09  CAR  CAS  FBC  108.22  3.000
 W09  CAR  CAS  FBB  107.53  3.000
 W09  FBC  CAS  FBB  108.46  3.000
 W09  CAR  CAS  CAT  115.55  3.000
 W09  FBB  CAS  CAT  107.93  3.000
 W09  FBC  CAS  CAT  108.96  3.000
 W09  CAP  CAR  FBA  111.92  3.000
 W09  FBA  CAR  FAZ  108.07  3.000
 W09  CAP  CAR  FAZ  108.73  3.000
 W09  FBA  CAR  CAS  108.39  3.000
 W09  FAZ  CAR  CAS  109.00  3.000
 W09  CAP  CAR  CAS  110.66  3.000
 W09  N    CAP  OAQ  127.65  3.000
 W09  N    CAP  CAR  114.88  3.000
 W09  OAQ  CAP  CAR  117.46  3.000
 W09  H1   N    CA   113.73  3.000
 W09  H1   N    CAP  121.26  3.000
 W09  CA   N    CAP  124.69  3.000
 W09  H2   CA   CB   108.76  3.000
 W09  H2   CA   C    110.01  3.000
 W09  CB   CA   C    108.85  3.000
 W09  H2   CA   N    108.64  3.000
 W09  CB   CA   N    111.40  3.000
 W09  C    CA   N    109.17  3.000
 W09  O    C    OXT  127.81  3.000
 W09  OXT  C    CA   115.43  3.000
 W09  O    C    CA   116.71  3.000
 W09  H5   CB   H4   106.39  3.000
 W09  H5   CB   CG   110.43  3.000
 W09  H4   CB   CG   109.87  3.000
 W09  H5   CB   CA   107.52  3.000
 W09  H4   CB   CA   108.59  3.000
 W09  CG   CB   CA   113.76  3.000
 W09  CD1  CG   CD2  105.99  3.000
 W09  CD2  CG   CB   127.12  3.000
 W09  CD1  CG   CB   126.80  3.000
 W09  CE2  CD2  CE3  118.82  3.000
 W09  CE2  CD2  CG   107.14  3.000
 W09  CE3  CD2  CG   134.03  3.000
 W09  H6   CE3  CZ3  120.09  3.000
 W09  H6   CE3  CD2  120.78  3.000
 W09  CZ3  CE3  CD2  119.13  3.000
 W09  H7   CZ3  CH2  119.26  3.000
 W09  H7   CZ3  CE3  119.68  3.000
 W09  CH2  CZ3  CE3  121.06  3.000
 W09  H8   CH2  CZ2  119.36  3.000
 W09  H8   CH2  CZ3  119.43  3.000
 W09  CZ2  CH2  CZ3  121.21  3.000
 W09  H9   CZ2  CE2  121.32  3.000
 W09  H9   CZ2  CH2  121.17  3.000
 W09  CE2  CZ2  CH2  117.50  3.000
 W09  NE1  CE2  CZ2  130.42  3.000
 W09  CZ2  CE2  CD2  122.27  3.000
 W09  NE1  CE2  CD2  107.31  3.000
 W09  H10  NE1  CD1  125.02  3.000
 W09  H10  NE1  CE2  125.68  3.000
 W09  CD1  NE1  CE2  109.28  3.000
 W09  H11  CD1  NE1  120.43  3.000
 W09  H11  CD1  CG   129.29  3.000
 W09  NE1  CD1  CG   110.27  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
 W09  CONST_01  CE2  NE1  CD1  CG     0.00   0.0  0
 W09  CONST_02  CZ3  CE3  CD2  CG   180.00   0.0  0
 W09  CONST_03  NE1  CE2  CD2  CG     0.00   0.0  0
 W09  CONST_04  CZ2  CE2  CD2  CG   180.00   0.0  0
 W09  CONST_05  NE1  CD1  CG   CD2    0.00   0.0  0
 W09  CONST_06  CH2  CZ3  CE3  CD2    0.00   0.0  0
 W09  CONST_07  CD1  NE1  CE2  CD2    0.00   0.0  0
 W09  CONST_08  CH2  CZ2  CE2  CD2    0.00   0.0  0
 W09  CONST_09  CD1  CG   CD2  CE3  180.00   0.0  0
 W09  CONST_10  NE1  CE2  CD2  CE3  180.00   0.0  0
 W09  CONST_11  CZ2  CE2  CD2  CE3    0.00   0.0  0
 W09  CONST_12  CZ2  CH2  CZ3  CE3    0.00   0.0  0
 W09  CONST_13  CE2  CD2  CE3  CZ3    0.00   0.0  0
 W09  CONST_14  CE2  CZ2  CH2  CZ3    0.00   0.0  0
 W09  CONST_15  NE1  CE2  CZ2  CH2  180.00   0.0  0
 W09  CONST_16  CD1  NE1  CE2  CZ2  180.00   0.0  0
 W09  CONST_17  CD1  CG   CD2  CE2    0.00   0.0  0
 W09  CONST_18  NE1  CD1  CG   CB   180.00   0.0  0
 W09  CONST_19  CE3  CD2  CG   CB     0.00   0.0  0
 W09  CONST_20  CE2  CD2  CG   CB   180.00   0.0  0
 W09  CONST_21  H10  NE1  CD1  CG   180.00   0.0  0
 W09  CONST_22  H6   CE3  CD2  CG     0.00   0.0  0
 W09  CONST_23  H11  CD1  CG   CD2  180.00   0.0  0
 W09  CONST_24  H7   CZ3  CE3  CD2  180.00   0.0  0
 W09  CONST_25  H9   CZ2  CE2  CD2  180.00   0.0  0
 W09  CONST_26  H8   CH2  CZ3  CE3  180.00   0.0  0
 W09  CONST_27  CA   N    CAP  CAR  180.00   0.0  0
 W09  CONST_28  CA   N    CAP  OAQ    0.00   0.0  0
 W09  CONST_29  H1   N    CAP  CAR    0.00   0.0  0
 W09  Var_01    CD1  CG   CB   CA   -92.41  30.0  2
 W09  Var_02    FBL  CAX  CAY  FBN   51.59  30.0  3
 W09  Var_03    FBJ  CAW  CAX  CAY  -73.75  30.0  3
 W09  Var_04    FBH  CAV  CAW  CAX  -77.20  30.0  3
 W09  Var_05    FBG  CAU  CAV  CAW   42.26  30.0  3
 W09  Var_06    FBD  CAT  CAU  CAV  -76.92  30.0  3
 W09  Var_07    FBC  CAS  CAT  CAU   41.91  30.0  3
 W09  Var_08    CAP  CAR  CAS  CAT  166.62  30.0  3
 W09  Var_09    OAQ  CAP  CAR  CAS   76.28  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
 W09  chir_01  CA  C  N  CB  negativ

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
 W09  plan-1  CB   0.020
 W09  plan-1  CG   0.020
 W09  plan-1  CD2  0.020
 W09  plan-1  CE3  0.020
 W09  plan-1  CZ3  0.020
 W09  plan-1  CH2  0.020
 W09  plan-1  CZ2  0.020
 W09  plan-1  CE2  0.020
 W09  plan-1  NE1  0.020
 W09  plan-1  CD1  0.020
 W09  plan-1  H6   0.020
 W09  plan-1  H7   0.020
 W09  plan-1  H8   0.020
 W09  plan-1  H9   0.020
 W09  plan-1  H10  0.020
 W09  plan-1  H11  0.020
 W09  plan-2  CAR  0.020
 W09  plan-2  CAP  0.020
 W09  plan-2  OAQ  0.020
 W09  plan-2  N    0.020
 W09  plan-2  CA   0.020
 W09  plan-2  H1   0.020
 W09  plan-3  CA   0.020
 W09  plan-3  C    0.020
 W09  plan-3  OXT  0.020
 W09  plan-3  O    0.020

