# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 08:13:10 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: Nalpha-[(2-methylpropoxy)carbonyl]-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)COC(=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
 GHZ  GHZ  Nalpha-[(2-methylpropoxy)carbonyl]-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide  ligand  58  29  .  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 (reasonable std)
;

data_comp_GHZ
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
 GHZ  O25  O  O     0  -0.487   1.0652  -2.1233   1.1840
 GHZ  C23  C  C     0   0.586   1.2231  -0.9465   0.9030
 GHZ  C15  C  CH1   0  -0.222   0.0388  -0.0121   0.6948
 GHZ  C16  C  CH2   0  -0.519  -0.3236   0.6396   2.0491
 GHZ  C17  C  CR6   0   0.132  -1.5176   1.5378   1.9096
 GHZ  C22  C  CR16  0  -0.305  -2.8066   1.0447   2.0952
 GHZ  C21  C  CR16  0  -0.234  -3.9144   1.8540   1.8795
 GHZ  C20  C  CR16  0  -0.270  -3.7466   3.1736   1.4835
 GHZ  C19  C  CR16  0  -0.242  -2.4644   3.6789   1.3080
 GHZ  C18  C  CR16  0  -0.292  -1.3613   2.8643   1.5163
 GHZ  N13  N  NH1   0  -0.656  -1.0633  -0.7536   0.1521
 GHZ  C12  C  C     0   0.764  -1.9295  -0.2144  -0.7331
 GHZ  O11  O  O2    0  -0.484  -3.0049  -0.9935  -0.8608
 GHZ  C10  C  CH2   0  -0.133  -4.0582  -0.5362  -1.7072
 GHZ  C1   C  CH1   0  -0.287  -5.2437  -1.4719  -1.5461
 GHZ  O14  O  O     0  -0.508  -1.7544   0.8135  -1.3514
 GHZ  N24  N  NH1   0  -0.626   2.4222  -0.3578   0.8040
 GHZ  C26  C  CH1   0  -0.202   3.6536  -1.0346   1.0922
 GHZ  C27  C  C1    0   0.189   3.9906  -0.9711   2.5661
 GHZ  O28  O  O     0  -0.360   3.3101  -0.4324   3.3971
 GHZ  C29  C  CH2   0  -0.467   4.8089  -0.4652   0.2651
 GHZ  C30  C  CH1   0  -0.387   4.9105  -0.9927  -1.1718
 GHZ  C31  C  CH2   0  -0.476   5.8422  -0.1170  -2.0125
 GHZ  C32  C  CH2   0  -0.260   4.9024   0.9304  -2.6193
 GHZ  N33  N  NH1   0  -0.619   3.6485   0.2104  -2.6877
 GHZ  C34  C  C     0   0.546   3.5958  -0.9046  -1.9401
 GHZ  O1   O  O     0  -0.486   2.6731  -1.7008  -1.8959
 GHZ  C2   C  CH3   0  -0.650  -5.7577  -1.4956  -0.1101
 GHZ  C3   C  CH3   0  -0.662  -6.3407  -1.0405  -2.5146
 GHZ  H1   H  HCH1  0   0.288   0.3004   0.7739  -0.0152
 GHZ  H2   H  HCH2  0   0.263  -0.5235  -0.1515   2.7764
 GHZ  H3   H  HCH2  0   0.264   0.5397   1.1980   2.4174
 GHZ  H4   H  HCR6  0   0.246  -2.9506   0.0173   2.4084
 GHZ  H5   H  HCR6  0   0.248  -4.9092   1.4527   2.0243
 GHZ  H6   H  HCR6  0   0.252  -4.6089   3.8068   1.3183
 GHZ  H7   H  HCR6  0   0.252  -2.3233   4.7092   1.0065
 GHZ  H8   H  HCR6  0   0.244  -0.3646   3.2639   1.3655
 GHZ  H9   H  HNH1  0   0.394  -1.3418  -1.5895   0.6432
 GHZ  H10  H  HCH2  0   0.218  -4.3488   0.4822  -1.4303
 GHZ  H11  H  HCH2  0   0.232  -3.7207  -0.5207  -2.7475
 GHZ  H12  H  HCH1  0   0.231  -4.9239  -2.4824  -1.8231
 GHZ  H13  H  HNH1  0   0.403   2.4678   0.6305   0.6096
 GHZ  H14  H  HCH1  0   0.296   3.5423  -2.0989   0.8568
 GHZ  H15  H  H     0   0.206   4.9335  -1.4822   2.8308
 GHZ  H18  H  HCH2  0   0.260   4.7429   0.6280   0.2762
 GHZ  H19  H  HCH2  0   0.275   5.7539  -0.7087   0.7567
 GHZ  H20  H  HCH1  0   0.281   5.2342  -2.0347  -1.1358
 GHZ  H21  H  HCH2  0   0.257   6.6480   0.3336  -1.4340
 GHZ  H22  H  HCH2  0   0.261   6.2943  -0.7102  -2.8085
 GHZ  H23  H  HCH2  0   0.236   4.8181   1.8212  -1.9899
 GHZ  H24  H  HCH3  0   0.214  -6.0503  -0.4939   0.2151
 GHZ  H25  H  HCH3  0   0.228  -6.6328  -2.1413  -0.0239
 GHZ  H26  H  HCH3  0   0.232  -5.0068  -1.8652   0.5876
 GHZ  H27  H  HCH3  0   0.230  -5.9812  -1.0150  -3.5449
 GHZ  H28  H  HCH3  0   0.236  -7.1840  -1.7306  -2.4775
 GHZ  H29  H  HCH3  0   0.220  -6.7174  -0.0451  -2.2675
 GHZ  H16  H  HCH2  0   0.256   5.2240   1.2520  -3.6092
 GHZ  H17  H  HNH1  0   0.396   2.8703   0.5191  -3.2494

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
 GHZ  C2   C1   single    1.525  0.020  1.525
 GHZ  C1   C3   single    1.526  0.020  1.526
 GHZ  C1   C10  single    1.519  0.020  1.519
 GHZ  C10  O11  single    1.427  0.020  1.427
 GHZ  O11  C12  single    1.334  0.020  1.334
 GHZ  C20  C19  aromatic  1.389  0.020  1.389
 GHZ  C20  C21  aromatic  1.388  0.020  1.388
 GHZ  C19  C18  aromatic  1.387  0.020  1.387
 GHZ  C12  N13  single    1.351  0.020  1.351
 GHZ  C12  O14  double    1.212  0.020  1.212
 GHZ  C21  C22  aromatic  1.389  0.020  1.389
 GHZ  N13  C15  single    1.435  0.020  1.435
 GHZ  C18  C17  aromatic  1.392  0.020  1.392
 GHZ  C22  C17  aromatic  1.393  0.020  1.393
 GHZ  C17  C16  single    1.501  0.020  1.501
 GHZ  C16  C15  single    1.546  0.020  1.546
 GHZ  C15  C23  single    1.523  0.020  1.523
 GHZ  C23  O25  double    1.220  0.020  1.220
 GHZ  C23  N24  single    1.340  0.020  1.340
 GHZ  N24  C26  single    1.434  0.020  1.434
 GHZ  C31  C30  single    1.530  0.020  1.530
 GHZ  C31  C32  single    1.533  0.020  1.533
 GHZ  C30  C34  single    1.525  0.020  1.525
 GHZ  C30  C29  single    1.534  0.020  1.534
 GHZ  C32  N33  single    1.448  0.020  1.448
 GHZ  C34  N33  single    1.343  0.020  1.343
 GHZ  C34  O1   double    1.220  0.020  1.220
 GHZ  C26  C29  single    1.531  0.020  1.531
 GHZ  C26  C27  single    1.513  0.020  1.513
 GHZ  C27  O28  double    1.202  0.020  1.202
 GHZ  C15  H1   single    0.970  0.020  1.090
 GHZ  C16  H2   single    0.970  0.020  1.090
 GHZ  C16  H3   single    0.970  0.020  1.090
 GHZ  C22  H4   single    0.930  0.020  1.080
 GHZ  C21  H5   single    0.930  0.020  1.080
 GHZ  C20  H6   single    0.930  0.020  1.080
 GHZ  C19  H7   single    0.930  0.020  1.080
 GHZ  C18  H8   single    0.930  0.020  1.080
 GHZ  N13  H9   single    0.860  0.020  1.020
 GHZ  C10  H10  single    0.970  0.020  1.090
 GHZ  C10  H11  single    0.970  0.020  1.090
 GHZ  C1   H12  single    0.970  0.020  1.090
 GHZ  N24  H13  single    0.860  0.020  1.020
 GHZ  C26  H14  single    0.970  0.020  1.090
 GHZ  C27  H15  single    0.930  0.020  1.080
 GHZ  C29  H18  single    0.970  0.020  1.090
 GHZ  C29  H19  single    0.970  0.020  1.090
 GHZ  C30  H20  single    0.970  0.020  1.090
 GHZ  C31  H21  single    0.970  0.020  1.090
 GHZ  C31  H22  single    0.970  0.020  1.090
 GHZ  C32  H23  single    0.970  0.020  1.090
 GHZ  C2   H24  single    0.970  0.020  1.090
 GHZ  C2   H25  single    0.970  0.020  1.090
 GHZ  C2   H26  single    0.970  0.020  1.090
 GHZ  C3   H27  single    0.970  0.020  1.090
 GHZ  C3   H28  single    0.970  0.020  1.090
 GHZ  C3   H29  single    0.970  0.020  1.090
 GHZ  C32  H16  single    0.970  0.020  1.090
 GHZ  N33  H17  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
 GHZ  N24  C23  C15  114.60  3.000
 GHZ  N24  C23  O25  123.83  3.000
 GHZ  C15  C23  O25  121.52  3.000
 GHZ  H1   C15  N13  108.08  3.000
 GHZ  H1   C15  C16  108.82  3.000
 GHZ  N13  C15  C16  111.66  3.000
 GHZ  H1   C15  C23  110.16  3.000
 GHZ  C16  C15  C23  108.73  3.000
 GHZ  N13  C15  C23  109.38  3.000
 GHZ  H3   C16  H2   106.87  3.000
 GHZ  H3   C16  C17  110.75  3.000
 GHZ  H2   C16  C17  110.47  3.000
 GHZ  H3   C16  C15  109.00  3.000
 GHZ  H2   C16  C15  108.71  3.000
 GHZ  C17  C16  C15  110.94  3.000
 GHZ  C18  C17  C22  118.62  3.000
 GHZ  C22  C17  C16  120.81  3.000
 GHZ  C18  C17  C16  120.48  3.000
 GHZ  H4   C22  C21  119.43  3.000
 GHZ  H4   C22  C17  119.81  3.000
 GHZ  C21  C22  C17  120.75  3.000
 GHZ  H5   C21  C20  120.11  3.000
 GHZ  H5   C21  C22  119.75  3.000
 GHZ  C20  C21  C22  120.13  3.000
 GHZ  H6   C20  C19  120.21  3.000
 GHZ  H6   C20  C21  120.23  3.000
 GHZ  C19  C20  C21  119.56  3.000
 GHZ  H7   C19  C18  119.81  3.000
 GHZ  H7   C19  C20  120.10  3.000
 GHZ  C18  C19  C20  120.09  3.000
 GHZ  H8   C18  C19  119.58  3.000
 GHZ  H8   C18  C17  119.58  3.000
 GHZ  C19  C18  C17  120.84  3.000
 GHZ  H9   N13  C12  118.21  3.000
 GHZ  H9   N13  C15  117.14  3.000
 GHZ  C12  N13  C15  122.28  3.000
 GHZ  O14  C12  O11  124.25  3.000
 GHZ  O14  C12  N13  125.45  3.000
 GHZ  O11  C12  N13  110.28  3.000
 GHZ  C10  O11  C12  117.70  3.000
 GHZ  H11  C10  H10  108.02  3.000
 GHZ  H11  C10  C1   110.52  3.000
 GHZ  H10  C10  C1   109.82  3.000
 GHZ  H11  C10  O11  109.94  3.000
 GHZ  H10  C10  O11  110.13  3.000
 GHZ  C1   C10  O11  108.42  3.000
 GHZ  H12  C1   C3   108.07  3.000
 GHZ  H12  C1   C2   108.78  3.000
 GHZ  C3   C1   C2   111.09  3.000
 GHZ  H12  C1   C10  108.27  3.000
 GHZ  C3   C1   C10  108.65  3.000
 GHZ  C2   C1   C10  111.87  3.000
 GHZ  H13  N24  C26  117.54  3.000
 GHZ  H13  N24  C23  119.05  3.000
 GHZ  C26  N24  C23  123.11  3.000
 GHZ  H14  C26  C29  108.78  3.000
 GHZ  H14  C26  C27  105.82  3.000
 GHZ  C29  C26  C27  110.03  3.000
 GHZ  H14  C26  N24  109.15  3.000
 GHZ  C27  C26  N24  111.54  3.000
 GHZ  C29  C26  N24  111.34  3.000
 GHZ  H15  C27  O28  121.67  3.000
 GHZ  H15  C27  C26  113.83  3.000
 GHZ  O28  C27  C26  124.49  3.000
 GHZ  H19  C29  H18  105.67  3.000
 GHZ  H19  C29  C30  106.71  3.000
 GHZ  H18  C29  C30  110.90  3.000
 GHZ  H19  C29  C26  109.07  3.000
 GHZ  H18  C29  C26  108.68  3.000
 GHZ  C30  C29  C26  115.35  3.000
 GHZ  H20  C30  C34  109.11  3.000
 GHZ  H20  C30  C31  112.57  3.000
 GHZ  C34  C30  C31  102.42  3.000
 GHZ  H20  C30  C29  108.47  3.000
 GHZ  C34  C30  C29  113.26  3.000
 GHZ  C31  C30  C29  110.98  3.000
 GHZ  H22  C31  H21  107.81  3.000
 GHZ  H22  C31  C32  109.69  3.000
 GHZ  H21  C31  C32  112.40  3.000
 GHZ  H22  C31  C30  110.00  3.000
 GHZ  H21  C31  C30  113.28  3.000
 GHZ  C32  C31  C30  103.61  3.000
 GHZ  H16  C32  H23  107.77  3.000
 GHZ  H16  C32  N33  111.08  3.000
 GHZ  H23  C32  N33  111.44  3.000
 GHZ  H16  C32  C31  112.37  3.000
 GHZ  H23  C32  C31  112.08  3.000
 GHZ  N33  C32  C31  102.12  3.000
 GHZ  H17  N33  C34  122.27  3.000
 GHZ  H17  N33  C32  122.86  3.000
 GHZ  C34  N33  C32  114.87  3.000
 GHZ  O1   C34  N33  126.28  3.000
 GHZ  O1   C34  C30  126.60  3.000
 GHZ  N33  C34  C30  107.12  3.000
 GHZ  H26  C2   H25  107.54  3.000
 GHZ  H26  C2   H24  107.75  3.000
 GHZ  H25  C2   H24  107.71  3.000
 GHZ  H26  C2   C1   112.08  3.000
 GHZ  H25  C2   C1   110.72  3.000
 GHZ  H24  C2   C1   110.86  3.000
 GHZ  H29  C3   H28  107.59  3.000
 GHZ  H29  C3   H27  107.80  3.000
 GHZ  H28  C3   H27  107.56  3.000
 GHZ  H29  C3   C1   111.22  3.000
 GHZ  H28  C3   C1   110.83  3.000
 GHZ  H27  C3   C1   111.66  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
 GHZ  CONST_01  C20  C19  C18  C17     0.00   0.0  0
 GHZ  CONST_02  C20  C21  C22  C17     0.00   0.0  0
 GHZ  CONST_03  C19  C20  C21  C22     0.00   0.0  0
 GHZ  CONST_04  C19  C18  C17  C22     0.00   0.0  0
 GHZ  CONST_05  C18  C19  C20  C21     0.00   0.0  0
 GHZ  CONST_06  C18  C17  C22  C21     0.00   0.0  0
 GHZ  CONST_07  C32  N33  C34  C30     0.00   0.0  0
 GHZ  CONST_08  C19  C18  C17  C16   180.00   0.0  0
 GHZ  CONST_09  C21  C22  C17  C16   180.00   0.0  0
 GHZ  CONST_10  O1   C34  N33  C32   180.00   0.0  0
 GHZ  CONST_11  H7   C19  C18  C17   180.00   0.0  0
 GHZ  CONST_12  H5   C21  C22  C17   180.00   0.0  0
 GHZ  CONST_13  H6   C20  C21  C22   180.00   0.0  0
 GHZ  CONST_14  H8   C18  C17  C22   180.00   0.0  0
 GHZ  CONST_15  H4   C22  C21  C20   180.00   0.0  0
 GHZ  CONST_16  H17  N33  C34  C30   180.00   0.0  0
 GHZ  CONST_17  C26  N24  C23  O25     0.00   0.0  0
 GHZ  CONST_18  C26  N24  C23  C15   180.00   0.0  0
 GHZ  CONST_19  H13  N24  C23  O25   180.00   0.0  0
 GHZ  Var_01    N33  C32  C31  C30   -28.45  30.0  1
 GHZ  Var_02    C34  N33  C32  C31    16.20  30.0  1
 GHZ  Var_03    C18  C17  C16  C15   -86.19  30.0  2
 GHZ  Var_04    O11  C12  N13  C15  -166.78  30.0  1
 GHZ  Var_05    C1   C10  O11  C12  -172.03  30.0  1
 GHZ  Var_06    C2   C1   C10  O11    60.58  30.0  2
 GHZ  Var_07    H24  C2   C1   C10    58.23  30.0  3
 GHZ  Var_08    H27  C3   C1   C10    56.23  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
 GHZ  chir_01  C15  N13  C16  C23  negativ
 GHZ  chir_02  C26  N24  C29  C27  negativ
 GHZ  chir_03  C30  C31  C34  C29  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
 GHZ  plan-1  C16  0.020
 GHZ  plan-1  C17  0.020
 GHZ  plan-1  C22  0.020
 GHZ  plan-1  C21  0.020
 GHZ  plan-1  C20  0.020
 GHZ  plan-1  C19  0.020
 GHZ  plan-1  C18  0.020
 GHZ  plan-1  H4   0.020
 GHZ  plan-1  H5   0.020
 GHZ  plan-1  H6   0.020
 GHZ  plan-1  H7   0.020
 GHZ  plan-1  H8   0.020
 GHZ  plan-2  O25  0.020
 GHZ  plan-2  C23  0.020
 GHZ  plan-2  C15  0.020
 GHZ  plan-2  N24  0.020
 GHZ  plan-2  C26  0.020
 GHZ  plan-2  H13  0.020
 GHZ  plan-3  C30  0.020
 GHZ  plan-3  C32  0.020
 GHZ  plan-3  N33  0.020
 GHZ  plan-3  C34  0.020
 GHZ  plan-3  O1   0.020
 GHZ  plan-3  H17  0.020
 GHZ  plan-4  N13  0.020
 GHZ  plan-4  C12  0.020
 GHZ  plan-4  O11  0.020
 GHZ  plan-4  O14  0.020
 GHZ  plan-5  C26  0.020
 GHZ  plan-5  C27  0.020
 GHZ  plan-5  O28  0.020
 GHZ  plan-5  H15  0.020

