# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 03:58:20 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-Nalpha-[(propan-2-yloxy)carbonyl]-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=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
 GHY  GHY  N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-Nalpha-[(propan-2-yloxy)carbonyl]-L-phenylalaninamide  ligand  55  28  .  2021-08-10  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GHY
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
 GHY  O25  O  O     0  -0.479  -0.6056   0.4815   2.2266
 GHY  C23  C  C     0   0.575  -0.6160  -0.1350   1.1748
 GHY  C15  C  CH1   0  -0.222   0.6710  -0.4973   0.4442
 GHY  C16  C  CH2   0  -0.525   1.1366  -1.8892   0.9234
 GHY  C17  C  CR6   0   0.143   2.3932  -2.3114   0.2200
 GHY  C22  C  CR16  0  -0.302   3.6441  -2.0320   0.7633
 GHY  C21  C  CR16  0  -0.239   4.8058  -2.3742   0.0836
 GHY  C20  C  CR16  0  -0.270   4.7307  -3.0053  -1.1504
 GHY  C19  C  CR16  0  -0.242   3.4872  -3.2933  -1.6995
 GHY  C18  C  CR16  0  -0.297   2.3296  -2.9447  -1.0188
 GHY  N13  N  NH1   0  -0.655   1.6660   0.5064   0.6858
 GHY  C12  C  C     0   0.764   2.4461   1.0162  -0.2908
 GHY  O11  O  O2    0  -0.490   3.3909   1.7963   0.2367
 GHY  C10  C  CH1   0   0.017   4.2965   2.4827  -0.6469
 GHY  C1   C  CH3   0  -0.674   3.6617   3.7607  -1.1633
 GHY  C5   C  CH3   0  -0.670   5.5527   2.7486   0.1578
 GHY  O14  O  O     0  -0.513   2.3036   0.8086  -1.4777
 GHY  N24  N  NH1   0  -0.631  -1.7386  -0.5807   0.5841
 GHY  C26  C  CH1   0  -0.205  -3.0155  -0.5663   1.2397
 GHY  C27  C  C1    0   0.197  -3.1727  -1.7338   2.1888
 GHY  O28  O  O     0  -0.359  -2.3232  -2.5583   2.3970
 GHY  C29  C  CH2   0  -0.469  -4.1679  -0.5527   0.2344
 GHY  C30  C  CH1   0  -0.403  -4.1239   0.6646  -0.6761
 GHY  C31  C  CH2   0  -0.473  -4.1819   2.0166   0.0335
 GHY  C32  C  CH2   0  -0.259  -4.8731   2.9321  -0.9791
 GHY  N33  N  NH1   0  -0.629  -5.6853   2.0007  -1.7332
 GHY  C34  C  C     0   0.571  -5.3066   0.7178  -1.6324
 GHY  O1   O  O     0  -0.495  -5.8091  -0.2336  -2.2088
 GHY  H1   H  HCH1  0   0.293   0.4887  -0.5372  -0.6306
 GHY  H2   H  HCH2  0   0.264   1.2982  -1.8541   2.0039
 GHY  H3   H  HCH2  0   0.266   0.3366  -2.6120   0.7484
 GHY  H4   H  HCR6  0   0.245   3.7117  -1.5454   1.7289
 GHY  H5   H  HCR6  0   0.251   5.7706  -2.1501   0.5205
 GHY  H6   H  HCR6  0   0.253   5.6357  -3.2742  -1.6798
 GHY  H7   H  HCR6  0   0.252   3.4191  -3.7911  -2.6585
 GHY  H8   H  HCR6  0   0.244   1.3625  -3.1669  -1.4555
 GHY  H9   H  HNH1  0   0.395   1.8903   0.7245   1.6444
 GHY  H10  H  HCH1  0   0.234   4.5400   1.8279  -1.4869
 GHY  H11  H  HCH3  0   0.228   3.4013   4.4287  -0.3402
 GHY  H12  H  HCH3  0   0.235   4.3668   4.2850  -1.8089
 GHY  H13  H  HCH3  0   0.240   2.7634   3.5617  -1.7467
 GHY  H14  H  HCH3  0   0.239   5.9970   1.8224   0.5228
 GHY  H15  H  HCH3  0   0.235   6.2895   3.2481  -0.4710
 GHY  H16  H  HCH3  0   0.229   5.3487   3.3964   1.0118
 GHY  H17  H  HNH1  0   0.408  -1.6518  -1.1513  -0.2438
 GHY  H18  H  HCH1  0   0.299  -3.0896   0.3334   1.8611
 GHY  H19  H  H     0   0.207  -4.1523  -1.7698   2.6975
 GHY  H22  H  HCH2  0   0.266  -4.1504  -1.4681  -0.3629
 GHY  H23  H  HCH2  0   0.264  -5.1072  -0.5584   0.7939
 GHY  H24  H  HCH1  0   0.289  -3.2244   0.6180  -1.3029
 GHY  H25  H  HCH2  0   0.250  -4.7946   1.9380   0.9360
 GHY  H26  H  HCH2  0   0.260  -3.2036   2.3951   0.3250
 GHY  H27  H  HCH2  0   0.253  -5.4891   3.6936  -0.5023
 GHY  H28  H  HCH2  0   0.238  -4.1512   3.4391  -1.6251
 GHY  H29  H  HNH1  0   0.398  -6.3873   2.3020  -2.3915

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
 GHY  C27  O28  double    1.202  0.020  1.202
 GHY  C27  C26  single    1.513  0.020  1.513
 GHY  C29  C26  single    1.529  0.020  1.529
 GHY  C29  C30  single    1.521  0.020  1.521
 GHY  C26  N24  single    1.435  0.020  1.435
 GHY  O1   C34  double    1.221  0.020  1.221
 GHY  C34  C30  single    1.522  0.020  1.522
 GHY  C34  N33  single    1.341  0.020  1.341
 GHY  C30  C31  single    1.528  0.020  1.528
 GHY  C31  C32  single    1.530  0.020  1.530
 GHY  N24  C23  single    1.345  0.020  1.345
 GHY  N33  C32  single    1.448  0.020  1.448
 GHY  O25  C23  double    1.219  0.020  1.219
 GHY  C23  C15  single    1.524  0.020  1.524
 GHY  C15  C16  single    1.544  0.020  1.544
 GHY  C15  N13  single    1.434  0.020  1.434
 GHY  C16  C17  single    1.501  0.020  1.501
 GHY  C17  C22  aromatic  1.392  0.020  1.392
 GHY  C17  C18  aromatic  1.393  0.020  1.393
 GHY  N13  C12  single    1.350  0.020  1.350
 GHY  O14  C12  double    1.213  0.020  1.213
 GHY  C22  C21  aromatic  1.389  0.020  1.389
 GHY  C18  C19  aromatic  1.387  0.020  1.387
 GHY  C12  O11  single    1.334  0.020  1.334
 GHY  C21  C20  aromatic  1.388  0.020  1.388
 GHY  C19  C20  aromatic  1.389  0.020  1.389
 GHY  O11  C10  single    1.439  0.020  1.439
 GHY  C5   C10  single    1.515  0.020  1.515
 GHY  C10  C1   single    1.518  0.020  1.518
 GHY  C15  H1   single    0.970  0.020  1.090
 GHY  C16  H2   single    0.970  0.020  1.090
 GHY  C16  H3   single    0.970  0.020  1.090
 GHY  C22  H4   single    0.930  0.020  1.080
 GHY  C21  H5   single    0.930  0.020  1.080
 GHY  C20  H6   single    0.930  0.020  1.080
 GHY  C19  H7   single    0.930  0.020  1.080
 GHY  C18  H8   single    0.930  0.020  1.080
 GHY  N13  H9   single    0.860  0.020  1.020
 GHY  C10  H10  single    0.970  0.020  1.090
 GHY  C1   H11  single    0.970  0.020  1.090
 GHY  C1   H12  single    0.970  0.020  1.090
 GHY  C1   H13  single    0.970  0.020  1.090
 GHY  C5   H14  single    0.970  0.020  1.090
 GHY  C5   H15  single    0.970  0.020  1.090
 GHY  C5   H16  single    0.970  0.020  1.090
 GHY  N24  H17  single    0.860  0.020  1.020
 GHY  C26  H18  single    0.970  0.020  1.090
 GHY  C27  H19  single    0.930  0.020  1.080
 GHY  C29  H22  single    0.970  0.020  1.090
 GHY  C29  H23  single    0.970  0.020  1.090
 GHY  C30  H24  single    0.970  0.020  1.090
 GHY  C31  H25  single    0.970  0.020  1.090
 GHY  C31  H26  single    0.970  0.020  1.090
 GHY  C32  H27  single    0.970  0.020  1.090
 GHY  C32  H28  single    0.970  0.020  1.090
 GHY  N33  H29  single    0.860  0.020  1.020

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
 GHY  N24  C23  C15  114.57  3.000
 GHY  C15  C23  O25  121.79  3.000
 GHY  N24  C23  O25  123.62  3.000
 GHY  H1   C15  N13  107.91  3.000
 GHY  H1   C15  C16  108.86  3.000
 GHY  N13  C15  C16  111.69  3.000
 GHY  H1   C15  C23  109.88  3.000
 GHY  N13  C15  C23  109.81  3.000
 GHY  C16  C15  C23  108.68  3.000
 GHY  H3   C16  H2   106.74  3.000
 GHY  H3   C16  C17  110.61  3.000
 GHY  H2   C16  C17  110.40  3.000
 GHY  H3   C16  C15  109.02  3.000
 GHY  H2   C16  C15  108.81  3.000
 GHY  C17  C16  C15  111.14  3.000
 GHY  C18  C17  C22  118.65  3.000
 GHY  C18  C17  C16  120.44  3.000
 GHY  C22  C17  C16  120.86  3.000
 GHY  H4   C22  C21  119.65  3.000
 GHY  H4   C22  C17  119.61  3.000
 GHY  C21  C22  C17  120.74  3.000
 GHY  H5   C21  C20  120.08  3.000
 GHY  H5   C21  C22  119.80  3.000
 GHY  C20  C21  C22  120.12  3.000
 GHY  H6   C20  C19  120.24  3.000
 GHY  H6   C20  C21  120.16  3.000
 GHY  C19  C20  C21  119.60  3.000
 GHY  H7   C19  C18  119.85  3.000
 GHY  H7   C19  C20  120.10  3.000
 GHY  C18  C19  C20  120.05  3.000
 GHY  H8   C18  C19  119.68  3.000
 GHY  H8   C18  C17  119.49  3.000
 GHY  C19  C18  C17  120.83  3.000
 GHY  H9   N13  C12  118.53  3.000
 GHY  H9   N13  C15  117.77  3.000
 GHY  C12  N13  C15  122.92  3.000
 GHY  O14  C12  O11  124.75  3.000
 GHY  O11  C12  N13  110.13  3.000
 GHY  O14  C12  N13  125.12  3.000
 GHY  C10  O11  C12  118.80  3.000
 GHY  H10  C10  C5   109.20  3.000
 GHY  H10  C10  C1   109.65  3.000
 GHY  C5   C10  C1   112.31  3.000
 GHY  H10  C10  O11  109.05  3.000
 GHY  C1   C10  O11  110.32  3.000
 GHY  C5   C10  O11  106.22  3.000
 GHY  H13  C1   H12  107.69  3.000
 GHY  H13  C1   H11  108.59  3.000
 GHY  H12  C1   H11  107.85  3.000
 GHY  H13  C1   C10  111.92  3.000
 GHY  H12  C1   C10  109.63  3.000
 GHY  H11  C1   C10  111.01  3.000
 GHY  H16  C5   H15  107.81  3.000
 GHY  H16  C5   H14  108.58  3.000
 GHY  H15  C5   H14  107.87  3.000
 GHY  H16  C5   C10  111.40  3.000
 GHY  H15  C5   C10  109.54  3.000
 GHY  H14  C5   C10  111.50  3.000
 GHY  H17  N24  C26  117.19  3.000
 GHY  H17  N24  C23  118.43  3.000
 GHY  C26  N24  C23  122.60  3.000
 GHY  H18  C26  C29  108.33  3.000
 GHY  H18  C26  C27  105.71  3.000
 GHY  C29  C26  C27  109.94  3.000
 GHY  H18  C26  N24  109.11  3.000
 GHY  C29  C26  N24  111.73  3.000
 GHY  C27  C26  N24  111.79  3.000
 GHY  H19  C27  O28  121.65  3.000
 GHY  H19  C27  C26  113.97  3.000
 GHY  O28  C27  C26  124.38  3.000
 GHY  H23  C29  H22  106.80  3.000
 GHY  H23  C29  C30  109.60  3.000
 GHY  H22  C29  C30  110.04  3.000
 GHY  H23  C29  C26  108.11  3.000
 GHY  H22  C29  C26  109.85  3.000
 GHY  C30  C29  C26  112.27  3.000
 GHY  H24  C30  C34  106.24  3.000
 GHY  H24  C30  C31  109.50  3.000
 GHY  C34  C30  C31  103.38  3.000
 GHY  H24  C30  C29  109.37  3.000
 GHY  C31  C30  C29  115.41  3.000
 GHY  C34  C30  C29  112.44  3.000
 GHY  H26  C31  H25  107.90  3.000
 GHY  H26  C31  C32  112.03  3.000
 GHY  H25  C31  C32  109.63  3.000
 GHY  H26  C31  C30  113.45  3.000
 GHY  H25  C31  C30  109.93  3.000
 GHY  C32  C31  C30  103.84  3.000
 GHY  H28  C32  H27  107.93  3.000
 GHY  H28  C32  N33  111.16  3.000
 GHY  H27  C32  N33  111.13  3.000
 GHY  H28  C32  C31  111.73  3.000
 GHY  H27  C32  C31  112.59  3.000
 GHY  N33  C32  C31  102.31  3.000
 GHY  H29  N33  C34  122.10  3.000
 GHY  H29  N33  C32  122.57  3.000
 GHY  C34  N33  C32  114.69  3.000
 GHY  O1   C34  N33  126.42  3.000
 GHY  N33  C34  C30  107.46  3.000
 GHY  O1   C34  C30  126.12  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
 GHY  CONST_01  C20  C21  C22  C17     0.00   0.0  0
 GHY  CONST_02  C20  C19  C18  C17     0.00   0.0  0
 GHY  CONST_03  C19  C18  C17  C22     0.00   0.0  0
 GHY  CONST_04  C19  C20  C21  C22     0.00   0.0  0
 GHY  CONST_05  C18  C17  C22  C21     0.00   0.0  0
 GHY  CONST_06  C18  C19  C20  C21     0.00   0.0  0
 GHY  CONST_07  C32  N33  C34  C30     0.00   0.0  0
 GHY  CONST_08  C21  C22  C17  C16   180.00   0.0  0
 GHY  CONST_09  C19  C18  C17  C16   180.00   0.0  0
 GHY  CONST_10  O1   C34  N33  C32   180.00   0.0  0
 GHY  CONST_11  H5   C21  C22  C17   180.00   0.0  0
 GHY  CONST_12  H7   C19  C18  C17   180.00   0.0  0
 GHY  CONST_13  H8   C18  C17  C22   180.00   0.0  0
 GHY  CONST_14  H6   C20  C21  C22   180.00   0.0  0
 GHY  CONST_15  H4   C22  C21  C20   180.00   0.0  0
 GHY  CONST_16  H29  N33  C34  C30   180.00   0.0  0
 GHY  CONST_17  C26  N24  C23  O25     0.00   0.0  0
 GHY  CONST_18  C26  N24  C23  C15   180.00   0.0  0
 GHY  CONST_19  H17  N24  C23  O25   180.00   0.0  0
 GHY  Var_01    N33  C32  C31  C30    27.58  30.0  1
 GHY  Var_02    C34  N33  C32  C31   -19.15  30.0  1
 GHY  Var_03    C22  C17  C16  C15    91.87  30.0  2
 GHY  Var_04    O14  C12  N13  C15     8.69  30.0  2
 GHY  Var_05    C5   C10  O11  C12  -155.43  30.0  3
 GHY  Var_06    H14  C5   C10  O11    59.27  30.0  3
 GHY  Var_07    H11  C1   C10  O11    59.40  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
 GHY  chir_01  C15  C23  C16  N13  positiv
 GHY  chir_02  C26  N24  C29  C27  negativ
 GHY  chir_03  C30  C29  C34  C31  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
 GHY  plan-1  C16  0.020
 GHY  plan-1  C17  0.020
 GHY  plan-1  C22  0.020
 GHY  plan-1  C21  0.020
 GHY  plan-1  C20  0.020
 GHY  plan-1  C19  0.020
 GHY  plan-1  C18  0.020
 GHY  plan-1  H4   0.020
 GHY  plan-1  H5   0.020
 GHY  plan-1  H6   0.020
 GHY  plan-1  H7   0.020
 GHY  plan-1  H8   0.020
 GHY  plan-2  O25  0.020
 GHY  plan-2  C23  0.020
 GHY  plan-2  C15  0.020
 GHY  plan-2  N24  0.020
 GHY  plan-2  C26  0.020
 GHY  plan-2  H17  0.020
 GHY  plan-3  C30  0.020
 GHY  plan-3  C32  0.020
 GHY  plan-3  N33  0.020
 GHY  plan-3  C34  0.020
 GHY  plan-3  O1   0.020
 GHY  plan-3  H29  0.020
 GHY  plan-4  C26  0.020
 GHY  plan-4  C27  0.020
 GHY  plan-4  O28  0.020
 GHY  plan-4  H19  0.020
 GHY  plan-5  N13  0.020
 GHY  plan-5  C12  0.020
 GHY  plan-5  O11  0.020
 GHY  plan-5  O14  0.020

