# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jul  7 14:11:28 2020
#   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  55  45  .  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_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  -0.288   7.8105  -0.1270   1.5401
 W10  CAZ  C  CT     0   0.977   7.7666   0.2807   0.2785
 W10  FBR  F  F      0  -0.285   7.8461   1.6020   0.2471
 W10  FBS  F  F      0  -0.289   8.8139  -0.2182  -0.3640
 W10  CAY  C  CT     0   0.531   6.4724  -0.2175  -0.4195
 W10  FBO  F  F      0  -0.313   6.4321   0.3431  -1.6380
 W10  FBP  F  F      0  -0.310   6.5746  -1.5465  -0.5566
 W10  CAX  C  CT     0   0.594   5.1543   0.0985   0.3448
 W10  FBA  F  F      0  -0.310   5.0871  -0.7253   1.4016
 W10  FBB  F  F      0  -0.306   5.2004   1.3631   0.7885
 W10  CAW  C  CT     0   0.617   3.8647  -0.0643  -0.5194
 W10  FBC  F  F      0  -0.310   3.7762   1.0003  -1.3296
 W10  FBD  F  F      0  -0.309   3.9754  -1.1700  -1.2693
 W10  CAV  C  CT     0   0.618   2.5543  -0.1803   0.3239
 W10  FBE  F  F      0  -0.310   2.4924  -1.4239   0.8207
 W10  FBF  F  F      0  -0.311   2.6100   0.6910   1.3415
 W10  CAU  C  CT     0   0.616   1.2560   0.1131  -0.4928
 W10  FBG  F  F      0  -0.311   1.1707   1.4404  -0.6648
 W10  FBH  F  F      0  -0.312   1.3534  -0.4748  -1.6940
 W10  CAT  C  CT     0   0.618  -0.0514  -0.3982   0.1918
 W10  FBI  F  F      0  -0.312  -0.1154  -1.7270   0.0203
 W10  FBJ  F  F      0  -0.314   0.0147  -0.1378   1.5067
 W10  CAS  C  CT     0   0.608  -1.3511   0.2524  -0.3690
 W10  FBK  F  F      0  -0.316  -1.4371   1.5002   0.1277
 W10  FBL  F  F      0  -0.314  -1.2564   0.3342  -1.7060
 W10  CAR  C  CT     0   0.640  -2.6724  -0.4814  -0.0213
 W10  FBM  F  F      0  -0.313  -2.7525  -1.6054  -0.7489
 W10  FBN  F  F      0  -0.324  -2.6363  -0.8291   1.2843
 W10  CAP  C  C      0   0.433  -3.8936   0.4095  -0.3495
 W10  OAQ  O  O      0  -0.463  -4.2165   0.5091  -1.5177
 W10  N    N  NH1    0  -0.616  -4.4481   1.0036   0.6955
 W10  CA   C  CH1    0  -0.207  -5.5779   1.9037   0.6250
 W10  C    C  C      0   0.425  -5.4374   2.9805   1.7272
 W10  OXT  O  OC     0  -0.599  -6.1773   3.9706   1.6054
 W10  O    O  O     -1  -0.593  -4.6375   2.7336   2.6504
 W10  CB   C  CH2    0  -0.534  -6.9096   1.1540   0.8302
 W10  CG   C  CR5    0   0.026  -7.0923  -0.0071  -0.0872
 W10  CD2  C  CR56   0   0.023  -6.5850  -1.3360   0.0901
 W10  CE3  C  CR16   0  -0.368  -5.8674  -1.9750   1.1080
 W10  CZ3  C  CR16   0  -0.263  -5.5208  -3.3028   0.9547
 W10  CH2  C  CR16   0  -0.285  -5.8796  -4.0161  -0.2009
 W10  CZ2  C  CR16   0  -0.310  -6.5920  -3.4154  -1.2209
 W10  CE2  C  CR56   0   0.354  -6.9336  -2.0727  -1.0638
 W10  NE1  N  NR15   0  -0.688  -7.6186  -1.2319  -1.8899
 W10  CD1  C  CR15   0  -0.081  -7.7143  -0.0011  -1.3031
 W10  H1   H  HNH1   0   0.396  -4.0379   0.9378   1.6180
 W10  H2   H  HCH1   0   0.251  -5.5880   2.3756  -0.3592
 W10  H4   H  HCH2   0   0.235  -6.9632   0.8168   1.8705
 W10  H5   H  HCH2   0   0.252  -7.7174   1.8752   0.6961
 W10  H6   H  HCR6   0   0.234  -5.5855  -1.4401   2.0063
 W10  H7   H  HCR6   0   0.240  -4.9607  -3.8021   1.7348
 W10  H8   H  HCR6   0   0.243  -5.5935  -5.0560  -0.2949
 W10  H9   H  HCR6   0   0.253  -6.8720  -3.9669  -2.1099
 W10  H10  H  HNR5   0   0.404  -8.0175  -1.4798  -2.7792
 W10  H11  H  HCR5   0   0.276  -8.2241   0.8062  -1.8062

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    1.342  0.020  1.342
 W10  FBB  CAX  single    1.341  0.020  1.341
 W10  FBA  CAX  single    1.342  0.020  1.342
 W10  CAY  CAX  single    1.556  0.020  1.556
 W10  CAY  FBP  single    1.340  0.020  1.340
 W10  CAY  CAZ  single    1.553  0.020  1.553
 W10  CAX  CAW  single    1.561  0.020  1.561
 W10  FBR  CAZ  single    1.324  0.020  1.324
 W10  FBF  CAV  single    1.341  0.020  1.341
 W10  CAZ  FBQ  single    1.327  0.020  1.327
 W10  CAZ  FBS  single    1.326  0.020  1.326
 W10  FBC  CAW  single    1.341  0.020  1.341
 W10  CAW  CAV  single    1.563  0.020  1.563
 W10  CAW  FBD  single    1.341  0.020  1.341
 W10  CAV  FBE  single    1.341  0.020  1.341
 W10  CAV  CAU  single    1.562  0.020  1.562
 W10  FBG  CAU  single    1.341  0.020  1.341
 W10  FBJ  CAT  single    1.342  0.020  1.342
 W10  CAU  CAT  single    1.562  0.020  1.562
 W10  CAU  FBH  single    1.341  0.020  1.341
 W10  CAT  FBI  single    1.341  0.020  1.341
 W10  CAT  CAS  single    1.558  0.020  1.558
 W10  FBK  CAS  single    1.346  0.020  1.346
 W10  FBN  CAR  single    1.352  0.020  1.352
 W10  CAS  CAR  single    1.551  0.020  1.551
 W10  CAS  FBL  single    1.343  0.020  1.343
 W10  CAR  FBM  single    1.341  0.020  1.341
 W10  CAR  CAP  single    1.547  0.020  1.547
 W10  CAP  OAQ  double    1.216  0.020  1.216
 W10  CAP  N    single    1.324  0.020  1.324
 W10  N    CA   single    1.446  0.020  1.446
 W10  CA   C    single    1.547  0.020  1.547
 W10  CA   CB   single    1.542  0.020  1.542
 W10  O    C    deloc     1.246  0.020  1.246
 W10  C    OXT  deloc     1.242  0.020  1.242
 W10  CB   CG   single    1.491  0.020  1.491
 W10  CG   CD2  aromatic  1.433  0.020  1.433
 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  1.413  0.020  1.413
 W10  CZ3  CH2  aromatic  1.405  0.020  1.405
 W10  CD1  NE1  aromatic  1.367  0.020  1.367
 W10  CE2  NE1  aromatic  1.363  0.020  1.363
 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  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  108.65  3.000
 W10  FBS  CAZ  FBR  108.45  3.000
 W10  CAY  CAZ  FBR  111.08  3.000
 W10  FBS  CAZ  FBQ  108.61  3.000
 W10  FBR  CAZ  FBQ  109.10  3.000
 W10  CAY  CAZ  FBQ  110.88  3.000
 W10  CAX  CAY  FBP  108.44  3.000
 W10  FBP  CAY  FBO  108.89  3.000
 W10  CAX  CAY  FBO  109.62  3.000
 W10  FBP  CAY  CAZ  107.50  3.000
 W10  CAX  CAY  CAZ  114.84  3.000
 W10  FBO  CAY  CAZ  107.41  3.000
 W10  CAW  CAX  FBB  108.05  3.000
 W10  CAW  CAX  FBA  109.31  3.000
 W10  FBB  CAX  FBA  108.67  3.000
 W10  CAW  CAX  CAY  114.00  3.000
 W10  FBA  CAX  CAY  107.74  3.000
 W10  FBB  CAX  CAY  108.96  3.000
 W10  CAV  CAW  FBD  108.06  3.000
 W10  FBD  CAW  FBC  108.80  3.000
 W10  CAV  CAW  FBC  109.25  3.000
 W10  FBD  CAW  CAX  109.11  3.000
 W10  CAV  CAW  CAX  113.69  3.000
 W10  FBC  CAW  CAX  107.84  3.000
 W10  CAU  CAV  FBF  108.02  3.000
 W10  CAU  CAV  FBE  109.25  3.000
 W10  FBF  CAV  FBE  108.87  3.000
 W10  CAU  CAV  CAW  113.64  3.000
 W10  FBE  CAV  CAW  107.91  3.000
 W10  FBF  CAV  CAW  109.06  3.000
 W10  CAT  CAU  FBH  108.05  3.000
 W10  FBH  CAU  FBG  108.88  3.000
 W10  CAT  CAU  FBG  109.09  3.000
 W10  FBH  CAU  CAV  109.01  3.000
 W10  CAT  CAU  CAV  113.90  3.000
 W10  FBG  CAU  CAV  107.81  3.000
 W10  CAS  CAT  FBJ  108.22  3.000
 W10  CAS  CAT  FBI  109.14  3.000
 W10  FBJ  CAT  FBI  108.66  3.000
 W10  CAS  CAT  CAU  113.82  3.000
 W10  FBI  CAT  CAU  107.95  3.000
 W10  FBJ  CAT  CAU  108.95  3.000
 W10  CAR  CAS  FBL  108.19  3.000
 W10  FBL  CAS  FBK  108.39  3.000
 W10  CAR  CAS  FBK  107.55  3.000
 W10  FBL  CAS  CAT  108.97  3.000
 W10  CAR  CAS  CAT  115.63  3.000
 W10  FBK  CAS  CAT  107.92  3.000
 W10  CAP  CAR  FBN  111.97  3.000
 W10  CAP  CAR  FBM  108.69  3.000
 W10  FBN  CAR  FBM  108.06  3.000
 W10  CAP  CAR  CAS  110.64  3.000
 W10  FBM  CAR  CAS  109.01  3.000
 W10  FBN  CAR  CAS  108.39  3.000
 W10  N    CAP  OAQ  127.61  3.000
 W10  N    CAP  CAR  114.94  3.000
 W10  OAQ  CAP  CAR  117.43  3.000
 W10  H1   N    CA   113.68  3.000
 W10  H1   N    CAP  121.39  3.000
 W10  CA   N    CAP  124.62  3.000
 W10  H2   CA   CB   108.80  3.000
 W10  H2   CA   C    110.02  3.000
 W10  CB   CA   C    108.79  3.000
 W10  H2   CA   N    108.67  3.000
 W10  CB   CA   N    111.44  3.000
 W10  C    CA   N    109.11  3.000
 W10  O    C    OXT  127.80  3.000
 W10  OXT  C    CA   115.52  3.000
 W10  O    C    CA   116.63  3.000
 W10  H5   CB   H4   106.50  3.000
 W10  H5   CB   CG   110.38  3.000
 W10  H4   CB   CG   109.80  3.000
 W10  H5   CB   CA   107.56  3.000
 W10  H4   CB   CA   108.57  3.000
 W10  CG   CB   CA   113.74  3.000
 W10  CD1  CG   CD2  105.98  3.000
 W10  CD1  CG   CB   126.88  3.000
 W10  CD2  CG   CB   127.04  3.000
 W10  CE2  CD2  CE3  118.85  3.000
 W10  CE2  CD2  CG   107.16  3.000
 W10  CE3  CD2  CG   133.99  3.000
 W10  H6   CE3  CZ3  120.12  3.000
 W10  H6   CE3  CD2  120.75  3.000
 W10  CZ3  CE3  CD2  119.14  3.000
 W10  H7   CZ3  CH2  119.40  3.000
 W10  H7   CZ3  CE3  119.57  3.000
 W10  CH2  CZ3  CE3  121.04  3.000
 W10  H8   CH2  CZ2  119.33  3.000
 W10  H8   CH2  CZ3  119.45  3.000
 W10  CZ2  CH2  CZ3  121.22  3.000
 W10  H9   CZ2  CE2  121.30  3.000
 W10  H9   CZ2  CH2  121.19  3.000
 W10  CE2  CZ2  CH2  117.51  3.000
 W10  NE1  CE2  CZ2  130.45  3.000
 W10  CZ2  CE2  CD2  122.25  3.000
 W10  NE1  CE2  CD2  107.30  3.000
 W10  H10  NE1  CD1  125.02  3.000
 W10  H10  NE1  CE2  125.67  3.000
 W10  CD1  NE1  CE2  109.29  3.000
 W10  H11  CD1  NE1  120.43  3.000
 W10  H11  CD1  CG   129.30  3.000
 W10  NE1  CD1  CG   110.26  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  Var_01    CD2  CG   CB   CA    83.64  30.0  2
 W10  Var_02    FBO  CAY  CAZ  FBQ  173.82  30.0  3
 W10  Var_03    FBB  CAX  CAY  CAZ   44.08  30.0  3
 W10  Var_04    FBC  CAW  CAX  CAY  -76.42  30.0  3
 W10  Var_05    FBF  CAV  CAW  CAX   40.97  30.0  3
 W10  Var_06    FBG  CAU  CAV  CAW  -75.93  30.0  3
 W10  Var_07    FBJ  CAT  CAU  CAV   41.42  30.0  3
 W10  Var_08    FBK  CAS  CAT  CAU  -75.87  30.0  3
 W10  Var_09    FBN  CAR  CAS  CAT   44.15  30.0  3
 W10  Var_10    OAQ  CAP  CAR  CAS   76.75  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

