# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar  5 00:05:06 2022
#   Inital geometry file: a 81 line input string
#   Ligand name: (4S)-4-amino-1,1,1,2,2-pentafluoro-5-(1H-indol-3-yl)pentan-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1c[nH]c2ccccc12)C(=O)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
 01C  01C  (4S)-4-amino-1,1,1,2,2-pentafluoro-5-(1H-indol-3-yl)pentan-3-one  peptide  32  21  .  2019-03-22  2022-03-07
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_01C
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
 01C  N     N  NH2   0  -0.770  15.0197  -5.5221  20.7706
 01C  CA    C  CH1   0  -0.226  14.1748  -5.7015  19.6017
 01C  CB    C  CH2   0  -0.514  12.7613  -5.1828  19.8687
 01C  CG    C  CR5   0   0.014  12.0631  -5.9693  20.9294
 01C  CD1   C  CR15  0  -0.046  11.3462  -7.1182  20.7419
 01C  CD2   C  CR56  0   0.079  12.0113  -5.6981  22.3365
 01C  CE2   C  CR56  0   0.347  11.2467  -6.7269  22.9309
 01C  NE1   N  NR15  0  -0.604  10.8618  -7.5747  21.9350
 01C  CZ2   C  CR16  0  -0.345  10.9888  -6.7683  24.3009
 01C  CH2   C  CR16  0  -0.283  11.5076  -5.7518  25.0782
 01C  CZ3   C  CR16  0  -0.263  12.2671  -4.7149  24.5087
 01C  CE3   C  CR16  0  -0.446  12.5248  -4.6824  23.1523
 01C  C     C  C     0   0.279  14.8205  -4.9791  18.4357
 01C  O     O  O     0  -0.415  14.5459  -3.8643  18.0813
 01C  C1    C  CT    0   0.617  15.9933  -5.6739  17.6987
 01C  F11   F  F     0  -0.305  16.3829  -6.7895  18.3485
 01C  F12   F  F     0  -0.348  17.0472  -4.8404  17.6279
 01C  C2    C  CT    0   1.009  15.6128  -6.0812  16.2630
 01C  F21   F  F     0  -0.250  16.6076  -6.7391  15.6795
 01C  F22   F  F     0  -0.293  15.3395  -5.0161  15.5236
 01C  F23   F  F     0  -0.379  14.5353  -6.8657  16.3003
 01C  HN3   H  HNH2  0   0.360  15.9112  -5.9923  20.6952
 01C  H25   H  HCH1  0   0.299  14.1133  -6.7706  19.3882
 01C  H261  H  HCH2  0   0.179  12.8092  -4.1289  20.1545
 01C  H262  H  HCH2  0   0.282  12.1883  -5.2245  18.9393
 01C  H30   H  HCR5  0   0.296  11.1400  -7.6517  19.8266
 01C  HN33  H  HNR5  0   0.414  10.2974  -8.3994  22.0529
 01C  H34   H  HCR6  0   0.223  10.4031  -7.5668  24.7391
 01C  H35   H  HCR6  0   0.260  11.3253  -5.7532  26.1453
 01C  H36   H  HCR6  0   0.251  12.6579  -3.9337  25.1481
 01C  H37   H  HCR6  0   0.217  13.1179  -3.8824  22.7262
 01C  H2    H  HNH2  0   0.361  15.1913  -4.5419  20.9575

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
 01C  N    CA    single    1.458  0.019  1.458
 01C  N    HN3   single    0.890  0.020  1.040
 01C  CA   CB    single    1.521  0.033  1.521
 01C  CA   C     single    1.525  0.021  1.525
 01C  CA   H25   single    0.970  0.020  1.090
 01C  CB   CG    single    1.494  0.020  1.494
 01C  CB   H261  single    0.970  0.020  1.090
 01C  CB   H262  single    0.970  0.020  1.090
 01C  CG   CD1   aromatic  1.367  0.020  1.367
 01C  CG   CD2   aromatic  1.434  0.020  1.434
 01C  CD1  NE1   aromatic  1.366  0.020  1.366
 01C  CD1  H30   single    0.930  0.020  1.080
 01C  CD2  CE2   aromatic  1.413  0.020  1.413
 01C  CD2  CE3   aromatic  1.400  0.020  1.400
 01C  CE2  NE1   aromatic  1.363  0.020  1.363
 01C  CE2  CZ2   aromatic  1.395  0.020  1.395
 01C  NE1  HN33  single    0.860  0.020  1.020
 01C  CZ2  CH2   aromatic  1.381  0.020  1.381
 01C  CZ2  H34   single    0.930  0.020  1.080
 01C  CH2  CZ3   aromatic  1.406  0.020  1.406
 01C  CH2  H35   single    0.930  0.020  1.080
 01C  CZ3  CE3   aromatic  1.381  0.020  1.381
 01C  CZ3  H36   single    0.930  0.020  1.080
 01C  CE3  H37   single    0.930  0.020  1.080
 01C  C    O     double    1.231  0.020  1.231
 01C  C    C1    single    1.550  0.020  1.550
 01C  C1   F11   single    1.349  0.020  1.349
 01C  C1   F12   single    1.345  0.020  1.345
 01C  C1   C2    single    1.540  0.020  1.540
 01C  C2   F21   single    1.328  0.020  1.328
 01C  C2   F22   single    1.325  0.020  1.325
 01C  C2   F23   single    1.333  0.020  1.333
 01C  N    H2    single    0.890  0.020  1.040

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
 01C  H2    N    HN3   108.34  3.000
 01C  H2    N    CA    111.50  3.000
 01C  HN3   N    CA    113.29  3.000
 01C  H25   CA   C     109.89  3.000
 01C  H25   CA   CB    108.31  3.000
 01C  C     CA   CB    110.50  1.500
 01C  H25   CA   N     108.11  3.000
 01C  C     CA   N     111.00  2.800
 01C  CB    CA   N     110.40  1.500
 01C  H262  CB   H261  106.39  3.000
 01C  H262  CB   CG    109.80  3.000
 01C  H261  CB   CG    110.04  3.000
 01C  H262  CB   CA    108.86  3.000
 01C  H261  CB   CA    109.40  3.000
 01C  CG    CB   CA    112.18  3.000
 01C  CD2   CG   CD1   105.94  3.000
 01C  CD2   CG   CB    127.88  3.000
 01C  CD1   CG   CB    126.18  3.000
 01C  H30   CD1  NE1   120.51  3.000
 01C  H30   CD1  CG    129.19  3.000
 01C  NE1   CD1  CG    110.31  3.000
 01C  CE3   CD2  CE2   118.78  3.000
 01C  CE3   CD2  CG    134.08  3.000
 01C  CE2   CD2  CG    107.13  3.000
 01C  CZ2   CE2  NE1   130.31  3.000
 01C  CZ2   CE2  CD2   122.34  3.000
 01C  NE1   CE2  CD2   107.35  3.000
 01C  HN33  NE1  CE2   125.62  3.000
 01C  HN33  NE1  CD1   125.11  3.000
 01C  CE2   NE1  CD1   109.27  3.000
 01C  H34   CZ2  CH2   121.21  3.000
 01C  H34   CZ2  CE2   121.29  3.000
 01C  CH2   CZ2  CE2   117.50  3.000
 01C  H35   CH2  CZ3   119.43  3.000
 01C  H35   CH2  CZ2   119.39  3.000
 01C  CZ3   CH2  CZ2   121.19  3.000
 01C  H36   CZ3  CE3   119.72  3.000
 01C  H36   CZ3  CH2   119.21  3.000
 01C  CE3   CZ3  CH2   121.07  3.000
 01C  H37   CE3  CZ3   120.39  3.000
 01C  H37   CE3  CD2   120.48  3.000
 01C  CZ3   CE3  CD2   119.12  3.000
 01C  C1    C    O     116.66  3.000
 01C  C1    C    CA    118.32  3.000
 01C  O     C    CA    120.80  1.700
 01C  C2    C1   F12   107.95  3.000
 01C  C2    C1   F11   107.56  3.000
 01C  F12   C1   F11   108.15  3.000
 01C  C2    C1   C     112.02  3.000
 01C  F12   C1   C     109.88  3.000
 01C  F11   C1   C     111.13  3.000
 01C  F23   C2   F22   108.78  3.000
 01C  F23   C2   F21   109.04  3.000
 01C  F22   C2   F21   107.91  3.000
 01C  F23   C2   C1    109.21  3.000
 01C  F22   C2   C1    111.01  3.000
 01C  F21   C2   C1    110.83  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
 01C  CONST_01  CE2   NE1  CD1  CG      0.00   0.0  0
 01C  CONST_02  NE1   CE2  CD2  CG      0.00   0.0  0
 01C  CONST_03  CZ2   CE2  CD2  CG    180.00   0.0  0
 01C  CONST_04  CZ3   CE3  CD2  CG    180.00   0.0  0
 01C  CONST_05  CE2   CD2  CG   CD1     0.00   0.0  0
 01C  CONST_06  CE3   CD2  CG   CD1   180.00   0.0  0
 01C  CONST_07  CD2   CE2  NE1  CD1     0.00   0.0  0
 01C  CONST_08  CZ2   CE2  NE1  CD1   180.00   0.0  0
 01C  CONST_09  NE1   CD1  CG   CD2     0.00   0.0  0
 01C  CONST_10  CH2   CZ2  CE2  CD2     0.00   0.0  0
 01C  CONST_11  CH2   CZ3  CE3  CD2     0.00   0.0  0
 01C  CONST_12  CZ3   CE3  CD2  CE2     0.00   0.0  0
 01C  CONST_13  CZ3   CH2  CZ2  CE2     0.00   0.0  0
 01C  CONST_14  CE3   CD2  CE2  NE1   180.00   0.0  0
 01C  CONST_15  CH2   CZ2  CE2  NE1   180.00   0.0  0
 01C  CONST_16  CE3   CD2  CE2  CZ2     0.00   0.0  0
 01C  CONST_17  CE3   CZ3  CH2  CZ2     0.00   0.0  0
 01C  CONST_18  NE1   CD1  CG   CB    180.00   0.0  0
 01C  CONST_19  CE2   CD2  CG   CB    180.00   0.0  0
 01C  CONST_20  CE3   CD2  CG   CB      0.00   0.0  0
 01C  CONST_21  HN33  NE1  CD1  CG    180.00   0.0  0
 01C  CONST_22  H37   CE3  CD2  CG      0.00   0.0  0
 01C  CONST_23  H30   CD1  CG   CD2   180.00   0.0  0
 01C  CONST_24  H34   CZ2  CE2  CD2   180.00   0.0  0
 01C  CONST_25  H36   CZ3  CE3  CD2   180.00   0.0  0
 01C  CONST_26  H35   CH2  CZ2  CE2   180.00   0.0  0
 01C  Var_01    CD1   CG   CB   CA    -86.39  30.0  2
 01C  Var_02    F11   C1   C    CA     -8.19  30.0  3
 01C  Var_03    F21   C2   C1   C    -176.54  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
 01C  chir_01  CA  N  CB  C  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
 01C  plan-1  CB    0.020
 01C  plan-1  CG    0.020
 01C  plan-1  CD1   0.020
 01C  plan-1  CD2   0.020
 01C  plan-1  CE2   0.020
 01C  plan-1  NE1   0.020
 01C  plan-1  CZ2   0.020
 01C  plan-1  CH2   0.020
 01C  plan-1  CZ3   0.020
 01C  plan-1  CE3   0.020
 01C  plan-1  H30   0.020
 01C  plan-1  HN33  0.020
 01C  plan-1  H34   0.020
 01C  plan-1  H35   0.020
 01C  plan-1  H36   0.020
 01C  plan-1  H37   0.020
 01C  plan-2  CA    0.020
 01C  plan-2  C     0.020
 01C  plan-2  O     0.020
 01C  plan-2  C1    0.020

