# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 08:15:55 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-4,4,4,4',4',4'-hexafluoro-L-valine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCCC(=O)N[C@@H](CS)C(=O)N[C@@H](C(C(F)(F)F)C(F)(F)F)C(O)=O)C(O)=O
#
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
 HFV  HFV  N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-4,4,4,4',4',4'-hexafluoro-L-valine  ligand  49  30  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HFV
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
 HFV  O20   O  O     0  -0.440   9.1285   0.7186   0.0784
 HFV  C1    C  C     0   0.522   8.1168   1.3181  -0.1879
 HFV  O19   O  OH1   0  -0.594   7.9829   2.6296  -0.0232
 HFV  C2    C  CH1   0  -0.210   6.8489   0.6763  -0.7375
 HFV  N14   N  NH2   0  -0.776   7.0492  -0.6650  -1.2283
 HFV  C3    C  CH2   0  -0.433   5.7568   0.6993   0.3411
 HFV  C4    C  CH2   0  -0.416   4.4022   0.2550  -0.1909
 HFV  C7    C  CH2   0  -0.564   3.3386   0.2516   0.9070
 HFV  C10   C  C     0   0.550   1.9804  -0.0947   0.3461
 HFV  O15   O  O     0  -0.485   1.3980   0.6239  -0.4516
 HFV  N11   N  NH1   0  -0.628   1.4590  -1.2708   0.7495
 HFV  C12   C  CH1   0  -0.206   0.1589  -1.6916   0.3145
 HFV  C16   C  CH2   0  -0.576  -0.0808  -3.1538   0.6786
 HFV  S17   S  S2    0  -0.231   1.1898  -4.1811  -0.1312
 HFV  C13   C  C     0   0.583  -0.9389  -0.8497   0.9711
 HFV  O18   O  O     0  -0.457  -0.8081  -0.3604   2.0733
 HFV  N29   N  NH1   0  -0.633  -2.0691  -0.7586   0.2365
 HFV  C30   C  CH1   0  -0.270  -3.2838  -0.2145   0.7588
 HFV  C31   C  C     0   0.574  -4.3930  -1.2652   0.6962
 HFV  O42   O  O     0  -0.410  -4.2104  -2.3989   0.3478
 HFV  O43   O  OH1   0  -0.583  -5.5408  -0.7817   1.1316
 HFV  C32   C  CH1   0  -0.691  -3.7045   1.1452   0.1487
 HFV  C37   C  CT    0   1.045  -2.7622   2.2693   0.5769
 HFV  F24   F  F     0  -0.287  -1.5087   2.1036   0.1601
 HFV  F25   F  F     0  -0.298  -3.1755   3.4553   0.1180
 HFV  F26   F  F     0  -0.299  -2.7311   2.3581   1.9099
 HFV  C33   C  CT    0   1.036  -3.8922   1.0790  -1.3646
 HFV  F21   F  F     0  -0.300  -4.6181  -0.0009  -1.6871
 HFV  F23   F  F     0  -0.291  -4.5412   2.1409  -1.8403
 HFV  F22   F  F     0  -0.291  -2.7423   0.9849  -2.0356
 HFV  H19   H  HOH1  0   0.481   8.7958   3.0058   0.3467
 HFV  H2    H  HCH1  0   0.268   6.5101   1.2994  -1.5724
 HFV  H141  H  HNH2  0   0.354   7.7188  -0.6719  -1.9867
 HFV  H142  H  HNH2  0   0.343   7.4363  -1.2503  -0.4981
 HFV  H3C1  H  HCH2  0   0.233   6.0647   0.0541   1.1714
 HFV  H3C2  H  HCH2  0   0.245   5.6669   1.7080   0.7506
 HFV  H4C1  H  HCH2  0   0.231   4.0934   0.9268  -0.9960
 HFV  H4C2  H  HCH2  0   0.240   4.4837  -0.7428  -0.6253
 HFV  H7C1  H  HCH2  0   0.251   3.6284  -0.4399   1.7016
 HFV  H7C2  H  HCH2  0   0.262   3.2692   1.2446   1.3590
 HFV  H11   H  HNH1  0   0.407   1.9183  -1.7915   1.4797
 HFV  H12   H  HCH1  0   0.294   0.0915  -1.5855  -0.7724
 HFV  H161  H  HCH2  0   0.289  -0.0387  -3.2904   1.7600
 HFV  H162  H  HCH2  0   0.298  -1.0674  -3.4573   0.3321
 HFV  H17   H  HSH1  0   0.234   0.6578  -5.3660   0.1865
 HFV  H29   H  HNH1  0   0.410  -2.0994  -1.2413  -0.6486
 HFV  H30   H  HCH1  0   0.353  -3.1291  -0.0408   1.8283
 HFV  H43   H  HOH1  0   0.497  -6.2298  -1.4640   1.1149
 HFV  H32   H  HCH1  0   0.371  -4.6795   1.4096   0.5703

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
 HFV  O20  C1    double  1.206  0.020  1.206
 HFV  C1   O19   single  1.329  0.020  1.329
 HFV  C1   C2    single  1.524  0.020  1.524
 HFV  O19  H19   single  0.850  0.020  0.980
 HFV  C2   N14   single  1.442  0.020  1.442
 HFV  C2   C3    single  1.535  0.020  1.535
 HFV  C2   H2    single  0.970  0.020  1.090
 HFV  N14  H141  single  0.890  0.020  1.040
 HFV  N14  H142  single  0.890  0.020  1.040
 HFV  C3   C4    single  1.522  0.020  1.522
 HFV  C3   H3C1  single  0.970  0.020  1.090
 HFV  C3   H3C2  single  0.970  0.020  1.090
 HFV  C4   C7    single  1.529  0.020  1.529
 HFV  C4   H4C1  single  0.970  0.020  1.090
 HFV  C4   H4C2  single  0.970  0.020  1.090
 HFV  C7   C10   single  1.510  0.020  1.510
 HFV  C7   H7C1  single  0.970  0.020  1.090
 HFV  C7   H7C2  single  0.970  0.020  1.090
 HFV  C10  O15   double  1.221  0.020  1.221
 HFV  C10  N11   single  1.348  0.020  1.348
 HFV  N11  C12   single  1.434  0.020  1.434
 HFV  N11  H11   single  0.860  0.020  1.020
 HFV  C12  C16   single  1.526  0.020  1.526
 HFV  C12  C13   single  1.531  0.020  1.531
 HFV  C12  H12   single  0.970  0.020  1.090
 HFV  C16  S17   single  1.824  0.020  1.824
 HFV  C16  H161  single  0.970  0.020  1.090
 HFV  C16  H162  single  0.970  0.020  1.090
 HFV  S17  H17   single  1.200  0.020  1.300
 HFV  C13  O18   double  1.213  0.020  1.213
 HFV  C13  N29   single  1.351  0.020  1.351
 HFV  N29  C30   single  1.430  0.020  1.430
 HFV  N29  H29   single  0.860  0.020  1.020
 HFV  C30  C31   single  1.529  0.020  1.529
 HFV  C30  C32   single  1.549  0.020  1.549
 HFV  C30  H30   single  0.970  0.020  1.090
 HFV  C31  O42   double  1.200  0.020  1.200
 HFV  C31  O43   single  1.319  0.020  1.319
 HFV  O43  H43   single  0.850  0.020  0.980
 HFV  C32  C37   single  1.528  0.020  1.528
 HFV  C32  C33   single  1.526  0.020  1.526
 HFV  C32  H32   single  0.970  0.020  1.090
 HFV  C37  F24   single  1.331  0.020  1.331
 HFV  C37  F25   single  1.337  0.020  1.337
 HFV  C37  F26   single  1.336  0.020  1.336
 HFV  C33  F21   single  1.341  0.020  1.341
 HFV  C33  F23   single  1.332  0.020  1.332
 HFV  C33  F22   single  1.335  0.020  1.335

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
 HFV  C2    C1   O19   112.13  3.000
 HFV  C2    C1   O20   124.64  3.000
 HFV  O19   C1   O20   123.23  3.000
 HFV  H19   O19  C1    110.24  3.000
 HFV  H2    C2   C3    107.87  3.000
 HFV  H2    C2   N14   108.21  3.000
 HFV  C3    C2   N14   110.60  3.000
 HFV  H2    C2   C1    107.01  3.000
 HFV  C3    C2   C1    109.41  3.000
 HFV  N14   C2   C1    113.51  3.000
 HFV  H142  N14  H141  106.47  3.000
 HFV  H142  N14  C2    110.19  3.000
 HFV  H141  N14  C2    110.69  3.000
 HFV  H3C2  C3   H3C1  106.43  3.000
 HFV  H3C2  C3   C4    109.12  3.000
 HFV  H3C1  C3   C4    110.07  3.000
 HFV  H3C2  C3   C2    109.62  3.000
 HFV  H3C1  C3   C2    108.88  3.000
 HFV  C4    C3   C2    112.54  3.000
 HFV  H4C2  C4   H4C1  106.84  3.000
 HFV  H4C2  C4   C7    109.63  3.000
 HFV  H4C1  C4   C7    109.50  3.000
 HFV  H4C2  C4   C3    109.86  3.000
 HFV  H4C1  C4   C3    109.23  3.000
 HFV  C7    C4   C3    111.65  3.000
 HFV  H7C2  C7   H7C1  106.92  3.000
 HFV  H7C2  C7   C10   107.75  3.000
 HFV  H7C1  C7   C10   111.33  3.000
 HFV  H7C2  C7   C4    109.82  3.000
 HFV  H7C1  C7   C4    109.83  3.000
 HFV  C10   C7   C4    111.08  3.000
 HFV  N11   C10  O15   121.61  3.000
 HFV  N11   C10  C7    115.90  3.000
 HFV  O15   C10  C7    122.46  3.000
 HFV  H11   N11  C12   118.78  3.000
 HFV  H11   N11  C10   119.42  3.000
 HFV  C12   N11  C10   121.05  3.000
 HFV  H12   C12  C13   109.17  3.000
 HFV  H12   C12  C16   108.68  3.000
 HFV  C13   C12  C16   108.17  3.000
 HFV  H12   C12  N11   109.20  3.000
 HFV  C13   C12  N11   111.01  3.000
 HFV  C16   C12  N11   110.56  3.000
 HFV  H162  C16  H161  108.40  3.000
 HFV  H162  C16  S17   109.45  3.000
 HFV  H161  C16  S17   110.05  3.000
 HFV  H162  C16  C12   109.48  3.000
 HFV  H161  C16  C12   110.52  3.000
 HFV  S17   C16  C12   108.93  3.000
 HFV  H17   S17  C16    96.69  3.000
 HFV  N29   C13  O18   123.85  3.000
 HFV  N29   C13  C12   113.80  3.000
 HFV  O18   C13  C12   122.28  3.000
 HFV  H29   N29  C30   118.50  3.000
 HFV  H29   N29  C13   118.04  3.000
 HFV  C30   N29  C13   122.53  3.000
 HFV  H30   C30  C32   106.50  3.000
 HFV  H30   C30  C31   104.57  3.000
 HFV  C32   C30  C31   112.97  3.000
 HFV  H30   C30  N29   107.29  3.000
 HFV  C32   C30  N29   114.90  3.000
 HFV  C31   C30  N29   109.86  3.000
 HFV  O43   C31  O42   125.06  3.000
 HFV  O43   C31  C30   111.45  3.000
 HFV  O42   C31  C30   123.42  3.000
 HFV  H43   O43  C31   110.77  3.000
 HFV  H32   C32  C33   106.43  3.000
 HFV  H32   C32  C37   105.29  3.000
 HFV  C33   C32  C37   112.68  3.000
 HFV  H32   C32  C30   107.59  3.000
 HFV  C33   C32  C30   112.70  3.000
 HFV  C37   C32  C30   111.59  3.000
 HFV  F26   C37  F25   106.89  3.000
 HFV  F26   C37  F24   107.37  3.000
 HFV  F25   C37  F24   107.09  3.000
 HFV  F26   C37  C32   110.05  3.000
 HFV  F25   C37  C32   111.45  3.000
 HFV  F24   C37  C32   113.66  3.000
 HFV  F22   C33  F23   107.24  3.000
 HFV  F22   C33  F21   106.79  3.000
 HFV  F23   C33  F21   107.00  3.000
 HFV  F22   C33  C32   113.30  3.000
 HFV  F23   C33  C32   112.29  3.000
 HFV  F21   C33  C32   109.88  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
 HFV  CONST_01  C12  N11  C10  C7   180.00   0.0  0
 HFV  CONST_02  C12  N11  C10  O15    0.00   0.0  0
 HFV  CONST_03  C30  N29  C13  C12  180.00   0.0  0
 HFV  CONST_04  C30  N29  C13  O18    0.00   0.0  0
 HFV  CONST_05  H11  N11  C10  C7     0.00   0.0  0
 HFV  CONST_06  H29  N29  C13  C12    0.00   0.0  0
 HFV  CONST_07  H19  O19  C1   O20    0.00   0.0  0
 HFV  CONST_08  H43  O43  C31  C30  180.00   0.0  0
 HFV  Var_01    C7   C4   C3   C2   178.55  30.0  3
 HFV  Var_02    C10  C7   C4   C3   175.92  30.0  3
 HFV  Var_03    O15  C10  C7   C4   -65.09  30.0  3
 HFV  Var_04    F24  C37  C32  C30   62.79  30.0  3
 HFV  Var_05    F21  C33  C32  C30   46.55  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
 HFV  chir_01  C2   C1   N14  C3   negativ
 HFV  chir_02  C12  N11  C16  C13  negativ
 HFV  chir_03  C30  N29  C31  C32  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
 HFV  plan-1  C7   0.020
 HFV  plan-1  C10  0.020
 HFV  plan-1  O15  0.020
 HFV  plan-1  N11  0.020
 HFV  plan-1  C12  0.020
 HFV  plan-1  H11  0.020
 HFV  plan-2  C12  0.020
 HFV  plan-2  C13  0.020
 HFV  plan-2  O18  0.020
 HFV  plan-2  N29  0.020
 HFV  plan-2  C30  0.020
 HFV  plan-2  H29  0.020
 HFV  plan-3  O20  0.020
 HFV  plan-3  C1   0.020
 HFV  plan-3  O19  0.020
 HFV  plan-3  C2   0.020
 HFV  plan-3  H19  0.020
 HFV  plan-4  C30  0.020
 HFV  plan-4  C31  0.020
 HFV  plan-4  O42  0.020
 HFV  plan-4  O43  0.020
 HFV  plan-4  H43  0.020

