# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 12:36:55 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: Nalpha-(methoxycarbonyl)-N-{3-[(2R)-morpholin-2-yl]propyl}-beta-phenyl-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)C(=O)NCCC[C@@H]3CNCCO3
#
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
 6EH  6EH  Nalpha-(methoxycarbonyl)-N-{3-[(2R)-morpholin-2-yl]propyl}-beta-phenyl-L-phenylalaninamide  ligand  62  31  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6EH
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
 6EH  C2   C  CH2   0  -0.319  -7.2020  -1.3873   0.8098
 6EH  C3   C  CH2   0  -0.324  -6.6875   0.8351   0.0800
 6EH  C11  C  CH3   0  -0.427   5.6190   3.5788   0.6560
 6EH  C12  C  CH1   0  -0.438   1.9499  -0.2391   0.3566
 6EH  C13  C  CR6   0   0.073   3.1983  -1.0588   0.1215
 6EH  C15  C  CR16  0  -0.275   3.7986  -1.6847   1.2126
 6EH  C18  C  CR16  0  -0.331   4.8639  -2.0695  -1.3084
 6EH  C20  C  CR16  0  -0.449  -0.1699  -1.1046   1.4065
 6EH  C21  C  CR16  0  -0.227  -1.3346  -1.8608   1.3837
 6EH  C22  C  CR16  0  -0.219  -1.6436  -2.6289   0.2714
 6EH  C    C  CH1   0   0.065  -5.3214   0.3468  -0.3948
 6EH  N    N  NH1   0  -0.617  -7.6949  -0.2144   0.1026
 6EH  O    O  O2    0  -0.521  -4.9086  -0.7668   0.3737
 6EH  C1   C  CH2   0  -0.208  -5.8338  -1.8297   0.3183
 6EH  C4   C  C     0   0.568   0.5686   1.7709  -0.2524
 6EH  O5   O  O     0  -0.430   0.6148   2.5662   0.6707
 6EH  C6   C  CH1   0  -0.207   1.7936   0.9323  -0.6354
 6EH  N7   N  NH1   0  -0.704   2.9632   1.7633  -0.7684
 6EH  C8   C  C     0   0.737   3.7425   2.2252   0.2311
 6EH  O9   O  O     0  -0.408   3.6643   1.9382   1.4049
 6EH  O10  O  O2    0  -0.551   4.6718   3.0518  -0.2658
 6EH  C14  C  CR6   0   0.379   0.7035  -1.1035   0.3234
 6EH  C16  C  CR16  0  -0.264   4.9039  -2.4977   1.0473
 6EH  C17  C  CR16  0  -0.226   5.4444  -2.6954  -0.2161
 6EH  C19  C  CR16  0  -0.187   3.7510  -1.2589  -1.1405
 6EH  C23  C  CR16  0  -0.280  -0.7756  -2.6414  -0.8127
 6EH  C24  C  CR16  0  -0.349   0.3877  -1.8868  -0.7847
 6EH  N25  N  NH1   0  -0.655  -0.5217   1.5490  -1.0006
 6EH  C26  C  CH2   0  -0.213  -1.8411   2.0580  -0.6899
 6EH  C28  C  CH2   0  -0.442  -4.2525   1.4191  -0.2953
 6EH  H1   H  HCH2  0   0.258  -7.1442  -1.1484   1.8767
 6EH  H2   H  HCH2  0   0.260  -7.9196  -2.2028   0.7025
 6EH  H3   H  HCH2  0   0.182  -6.5906   1.2416   1.0936
 6EH  H4   H  HCH2  0   0.218  -7.0343   1.6503  -0.5591
 6EH  H5   H  HCH3  0   0.262   5.1441   4.2013   1.4143
 6EH  H6   H  HCH3  0   0.256   6.1900   2.7905   1.1459
 6EH  H7   H  HCH3  0   0.264   6.2952   4.1930   0.0688
 6EH  H8   H  HCH1  0   0.321   2.0180   0.1848   1.3584
 6EH  H9   H  HCR6  0   0.252   3.3895  -1.5353   2.2048
 6EH  H10  H  HCR6  0   0.240   5.2783  -2.2089  -2.2982
 6EH  H11  H  HCR6  0   0.243   0.0578  -0.5014   2.2772
 6EH  H12  H  HCR6  0   0.244  -2.0049  -1.8411   2.2328
 6EH  H13  H  HCR6  0   0.233  -2.5526  -3.2148   0.2484
 6EH  H14  H  HCH1  0   0.239  -5.4203   0.0417  -1.4524
 6EH  H15  H  HNH1  0   0.343  -7.9247  -0.4748  -0.8498
 6EH  H17  H  HCH2  0   0.173  -5.4359  -2.6381   0.9357
 6EH  H18  H  HCH2  0   0.216  -5.9194  -2.2118  -0.7110
 6EH  H19  H  HCH1  0   0.290   1.6347   0.5095  -1.6313
 6EH  H20  H  HNH1  0   0.381   3.1343   2.1320  -1.6892
 6EH  H21  H  HCR6  0   0.225   5.3507  -2.9761   1.9095
 6EH  H22  H  HCR6  0   0.256   6.3130  -3.3274  -0.3464
 6EH  H23  H  HCR6  0   0.247   3.3269  -0.7785  -2.0133
 6EH  H24  H  HCR6  0   0.268  -1.0033  -3.2452  -1.6817
 6EH  H25  H  HCR6  0   0.264   1.0600  -1.9238  -1.6339
 6EH  H26  H  HNH1  0   0.390  -0.4684   0.8457  -1.7195
 6EH  H27  H  HCH2  0   0.189  -1.8067   2.4932   0.3087
 6EH  H28  H  HCH2  0   0.248  -2.1061   2.8654  -1.3799
 6EH  H29  H  HCH2  0   0.190  -2.9439   0.5595  -1.7713
 6EH  H30  H  HCH2  0   0.245  -2.5437   0.1167  -0.1230
 6EH  H31  H  HCH2  0   0.261  -4.5749   2.2718  -0.9017
 6EH  H32  H  HCH2  0   0.262  -4.1964   1.7813   0.7372
 6EH  C27  C  CH2   0  -0.473  -2.8780   0.9457  -0.7481

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
 6EH  C26  C27  single    1.522  0.020  1.522
 6EH  C26  N25  single    1.448  0.020  1.448
 6EH  C27  C28  single    1.523  0.020  1.523
 6EH  C1   O    single    1.410  0.020  1.410
 6EH  C1   C2   single    1.520  0.020  1.520
 6EH  O    C    single    1.415  0.020  1.415
 6EH  N25  C4   single    1.341  0.020  1.341
 6EH  C    C28  single    1.517  0.020  1.517
 6EH  C    C3   single    1.526  0.020  1.526
 6EH  C2   N    single    1.456  0.020  1.456
 6EH  C4   O5   double    1.219  0.020  1.219
 6EH  C4   C6   single    1.533  0.020  1.533
 6EH  N    C3   single    1.455  0.020  1.455
 6EH  O9   C8   double    1.211  0.020  1.211
 6EH  C11  O10  single    1.423  0.020  1.423
 6EH  C8   O10  single    1.339  0.020  1.339
 6EH  C8   N7   single    1.349  0.020  1.349
 6EH  C6   N7   single    1.441  0.020  1.441
 6EH  C6   C12  single    1.543  0.020  1.543
 6EH  C19  C18  aromatic  1.387  0.020  1.387
 6EH  C19  C13  aromatic  1.392  0.020  1.392
 6EH  C18  C17  aromatic  1.386  0.020  1.386
 6EH  C12  C13  single    1.512  0.020  1.512
 6EH  C12  C14  single    1.517  0.020  1.517
 6EH  C13  C15  aromatic  1.394  0.020  1.394
 6EH  C17  C16  aromatic  1.388  0.020  1.388
 6EH  C15  C16  aromatic  1.382  0.020  1.382
 6EH  C14  C20  aromatic  1.391  0.020  1.391
 6EH  C14  C24  aromatic  1.393  0.020  1.393
 6EH  C20  C21  aromatic  1.389  0.020  1.389
 6EH  C24  C23  aromatic  1.387  0.020  1.387
 6EH  C21  C22  aromatic  1.387  0.020  1.387
 6EH  C23  C22  aromatic  1.389  0.020  1.389
 6EH  C2   H1   single    0.970  0.020  1.090
 6EH  C2   H2   single    0.970  0.020  1.090
 6EH  C3   H3   single    0.970  0.020  1.090
 6EH  C3   H4   single    0.970  0.020  1.090
 6EH  C11  H5   single    0.970  0.020  1.090
 6EH  C11  H6   single    0.970  0.020  1.090
 6EH  C11  H7   single    0.970  0.020  1.090
 6EH  C12  H8   single    0.970  0.020  1.090
 6EH  C15  H9   single    0.930  0.020  1.080
 6EH  C18  H10  single    0.930  0.020  1.080
 6EH  C20  H11  single    0.930  0.020  1.080
 6EH  C21  H12  single    0.930  0.020  1.080
 6EH  C22  H13  single    0.930  0.020  1.080
 6EH  C    H14  single    0.970  0.020  1.090
 6EH  N    H15  single    0.890  0.020  1.040
 6EH  C1   H17  single    0.970  0.020  1.090
 6EH  C1   H18  single    0.970  0.020  1.090
 6EH  C6   H19  single    0.970  0.020  1.090
 6EH  N7   H20  single    0.860  0.020  1.020
 6EH  C16  H21  single    0.930  0.020  1.080
 6EH  C17  H22  single    0.930  0.020  1.080
 6EH  C19  H23  single    0.930  0.020  1.080
 6EH  C23  H24  single    0.930  0.020  1.080
 6EH  C24  H25  single    0.930  0.020  1.080
 6EH  N25  H26  single    0.860  0.020  1.020
 6EH  C26  H27  single    0.970  0.020  1.090
 6EH  C26  H28  single    0.970  0.020  1.090
 6EH  C27  H29  single    0.970  0.020  1.090
 6EH  C27  H30  single    0.970  0.020  1.090
 6EH  C28  H31  single    0.970  0.020  1.090
 6EH  C28  H32  single    0.970  0.020  1.090

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
 6EH  H2   C2   H1   107.07  3.000
 6EH  H2   C2   C1   110.03  3.000
 6EH  H1   C2   C1   109.34  3.000
 6EH  H2   C2   N    109.37  3.000
 6EH  H1   C2   N    108.39  3.000
 6EH  C1   C2   N    112.47  3.000
 6EH  H4   C3   H3   107.00  3.000
 6EH  H4   C3   N    109.12  3.000
 6EH  H3   C3   N    108.32  3.000
 6EH  H4   C3   C    109.93  3.000
 6EH  H3   C3   C    109.10  3.000
 6EH  N    C3   C    113.19  3.000
 6EH  H7   C11  H6   109.02  3.000
 6EH  H7   C11  H5   108.94  3.000
 6EH  H6   C11  H5   109.19  3.000
 6EH  H7   C11  O10  105.88  3.000
 6EH  H6   C11  O10  111.85  3.000
 6EH  H5   C11  O10  111.85  3.000
 6EH  H8   C12  C14  107.04  3.000
 6EH  H8   C12  C6   107.58  3.000
 6EH  C14  C12  C6   109.59  3.000
 6EH  H8   C12  C13  107.59  3.000
 6EH  C14  C12  C13  111.47  3.000
 6EH  C6   C12  C13  113.28  3.000
 6EH  C19  C13  C15  118.30  3.000
 6EH  C15  C13  C12  118.52  3.000
 6EH  C19  C13  C12  123.14  3.000
 6EH  H9   C15  C16  119.51  3.000
 6EH  H9   C15  C13  119.49  3.000
 6EH  C16  C15  C13  121.00  3.000
 6EH  H10  C18  C19  119.56  3.000
 6EH  H10  C18  C17  120.15  3.000
 6EH  C19  C18  C17  120.30  3.000
 6EH  H11  C20  C14  119.55  3.000
 6EH  H11  C20  C21  119.51  3.000
 6EH  C14  C20  C21  120.94  3.000
 6EH  H12  C21  C22  120.10  3.000
 6EH  H12  C21  C20  119.79  3.000
 6EH  C22  C21  C20  120.11  3.000
 6EH  H13  C22  C23  120.25  3.000
 6EH  H13  C22  C21  120.29  3.000
 6EH  C23  C22  C21  119.46  3.000
 6EH  H14  C    C28  108.72  3.000
 6EH  H14  C    O    109.19  3.000
 6EH  C28  C    O    108.37  3.000
 6EH  H14  C    C3   107.81  3.000
 6EH  C28  C    C3   112.58  3.000
 6EH  O    C    C3   110.12  3.000
 6EH  H15  N    C3   109.13  3.000
 6EH  H15  N    C2   109.04  3.000
 6EH  C3   N    C2   110.75  3.000
 6EH  C1   O    C    112.36  3.000
 6EH  H18  C1   H17  107.45  3.000
 6EH  H18  C1   O    110.44  3.000
 6EH  H17  C1   O    107.26  3.000
 6EH  H18  C1   C2   109.47  3.000
 6EH  H17  C1   C2   111.14  3.000
 6EH  O    C1   C2   111.01  3.000
 6EH  N25  C4   C6   114.82  3.000
 6EH  C6   C4   O5   121.04  3.000
 6EH  N25  C4   O5   124.14  3.000
 6EH  H19  C6   N7   104.89  3.000
 6EH  H19  C6   C4   108.84  3.000
 6EH  N7   C6   C4   110.87  3.000
 6EH  H19  C6   C12  107.86  3.000
 6EH  N7   C6   C12  114.51  3.000
 6EH  C4   C6   C12  109.61  3.000
 6EH  H20  N7   C8   117.01  3.000
 6EH  H20  N7   C6   115.70  3.000
 6EH  C8   N7   C6   126.73  3.000
 6EH  O10  C8   O9   123.42  3.000
 6EH  O10  C8   N7   109.71  3.000
 6EH  O9   C8   N7   126.85  3.000
 6EH  C8   O10  C11  116.75  3.000
 6EH  C24  C14  C20  118.45  3.000
 6EH  C24  C14  C12  121.60  3.000
 6EH  C20  C14  C12  119.94  3.000
 6EH  H21  C16  C17  120.08  3.000
 6EH  H21  C16  C15  119.66  3.000
 6EH  C17  C16  C15  120.26  3.000
 6EH  H22  C17  C16  120.35  3.000
 6EH  H22  C17  C18  120.32  3.000
 6EH  C16  C17  C18  119.32  3.000
 6EH  H23  C19  C18  118.43  3.000
 6EH  H23  C19  C13  120.76  3.000
 6EH  C18  C19  C13  120.81  3.000
 6EH  H24  C23  C24  119.74  3.000
 6EH  H24  C23  C22  120.02  3.000
 6EH  C24  C23  C22  120.24  3.000
 6EH  H25  C24  C23  119.07  3.000
 6EH  H25  C24  C14  120.12  3.000
 6EH  C23  C24  C14  120.80  3.000
 6EH  H26  N25  C26  116.54  3.000
 6EH  H26  N25  C4   118.09  3.000
 6EH  C26  N25  C4   124.27  3.000
 6EH  H28  C26  H27  106.89  3.000
 6EH  H28  C26  C27  110.50  3.000
 6EH  H27  C26  C27  110.39  3.000
 6EH  H28  C26  N25  110.16  3.000
 6EH  H27  C26  N25  107.95  3.000
 6EH  C27  C26  N25  110.84  3.000
 6EH  H32  C28  H31  106.24  3.000
 6EH  H32  C28  C27  109.68  3.000
 6EH  H31  C28  C27  110.07  3.000
 6EH  H32  C28  C    109.36  3.000
 6EH  H31  C28  C    107.86  3.000
 6EH  C27  C28  C    113.37  3.000
 6EH  H30  C27  H29  106.61  3.000
 6EH  H30  C27  C28  110.03  3.000
 6EH  H29  C27  C28  109.45  3.000
 6EH  H30  C27  C26  108.95  3.000
 6EH  H29  C27  C26  109.53  3.000
 6EH  C28  C27  C26  112.11  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
 6EH  CONST_01  C17  C18  C19  C13     0.00   0.0  0
 6EH  CONST_02  C17  C16  C15  C13     0.00   0.0  0
 6EH  CONST_03  C18  C19  C13  C15     0.00   0.0  0
 6EH  CONST_04  C18  C17  C16  C15     0.00   0.0  0
 6EH  CONST_05  C23  C24  C14  C20     0.00   0.0  0
 6EH  CONST_06  C23  C22  C21  C20     0.00   0.0  0
 6EH  CONST_07  C24  C14  C20  C21     0.00   0.0  0
 6EH  CONST_08  C24  C23  C22  C21     0.00   0.0  0
 6EH  CONST_09  C14  C20  C21  C22     0.00   0.0  0
 6EH  CONST_10  C14  C24  C23  C22     0.00   0.0  0
 6EH  CONST_11  C19  C18  C17  C16     0.00   0.0  0
 6EH  CONST_12  C19  C13  C15  C16     0.00   0.0  0
 6EH  CONST_13  C18  C19  C13  C12   180.00   0.0  0
 6EH  CONST_14  C16  C15  C13  C12   180.00   0.0  0
 6EH  CONST_15  C21  C20  C14  C12   180.00   0.0  0
 6EH  CONST_16  C23  C24  C14  C12   180.00   0.0  0
 6EH  CONST_17  H10  C18  C19  C13   180.00   0.0  0
 6EH  CONST_18  H21  C16  C15  C13   180.00   0.0  0
 6EH  CONST_19  H23  C19  C13  C15   180.00   0.0  0
 6EH  CONST_20  H22  C17  C16  C15   180.00   0.0  0
 6EH  CONST_21  H25  C24  C14  C20   180.00   0.0  0
 6EH  CONST_22  H13  C22  C21  C20   180.00   0.0  0
 6EH  CONST_23  H24  C23  C22  C21   180.00   0.0  0
 6EH  CONST_24  H11  C20  C21  C22   180.00   0.0  0
 6EH  CONST_25  H12  C21  C20  C14   180.00   0.0  0
 6EH  CONST_26  H9   C15  C16  C17   180.00   0.0  0
 6EH  CONST_27  C26  N25  C4   O5      0.00   0.0  0
 6EH  CONST_28  C26  N25  C4   C6    180.00   0.0  0
 6EH  CONST_29  H26  N25  C4   O5    180.00   0.0  0
 6EH  Var_01    C    C3   N    C2     50.29  30.0  1
 6EH  Var_02    C1   C2   N    C3    -50.13  30.0  1
 6EH  Var_03    O    C1   C2   N      54.32  30.0  1
 6EH  Var_04    C20  C14  C12  C13   124.46  30.0  2
 6EH  Var_05    C14  C12  C13  C15   -85.82  30.0  2
 6EH  Var_06    H17  C1   O    C    -179.97  30.0  1
 6EH  Var_07    C26  C27  C28  C     177.69  30.0  2
 6EH  Var_08    O9   C8   O10  C11     1.44  30.0  1
 6EH  Var_09    C27  C26  N25  C4   -129.96  30.0  1
 6EH  Var_10    C28  C27  C26  N25   174.46  30.0  3
 6EH  Var_11    H5   C11  O10  C8    -63.06  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
 6EH  chir_01  C   O   C28  C3   positiv
 6EH  chir_02  C6  C4  N7   C12  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
 6EH  plan-1  C12  0.020
 6EH  plan-1  C20  0.020
 6EH  plan-1  C21  0.020
 6EH  plan-1  C22  0.020
 6EH  plan-1  C14  0.020
 6EH  plan-1  C23  0.020
 6EH  plan-1  C24  0.020
 6EH  plan-1  H11  0.020
 6EH  plan-1  H12  0.020
 6EH  plan-1  H13  0.020
 6EH  plan-1  H24  0.020
 6EH  plan-1  H25  0.020
 6EH  plan-2  C12  0.020
 6EH  plan-2  C13  0.020
 6EH  plan-2  C15  0.020
 6EH  plan-2  C18  0.020
 6EH  plan-2  C16  0.020
 6EH  plan-2  C17  0.020
 6EH  plan-2  C19  0.020
 6EH  plan-2  H9   0.020
 6EH  plan-2  H10  0.020
 6EH  plan-2  H21  0.020
 6EH  plan-2  H22  0.020
 6EH  plan-2  H23  0.020
 6EH  plan-3  C4   0.020
 6EH  plan-3  O5   0.020
 6EH  plan-3  C6   0.020
 6EH  plan-3  N25  0.020
 6EH  plan-3  C26  0.020
 6EH  plan-3  H26  0.020
 6EH  plan-4  N7   0.020
 6EH  plan-4  C8   0.020
 6EH  plan-4  O9   0.020
 6EH  plan-4  O10  0.020

