# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 27 08:52:16 2020
#   Inital geometry file: a 205 line input string
#   Ligand name: N-(morpholin-4-ylacetyl)-L-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-O-methyl-L-tyrosinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC3CCCCC3)C(=O)[C@H](C)CO)cc1
#
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
 38N  38N  N-(morpholin-4-ylacetyl)-L-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-O-methyl-L-tyrosinamide  peptide  90  42  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_38N
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
 38N  C2   C  C     0   0.545  -4.2867  -1.0392  -0.4449
 38N  O3   O  O     0  -0.474  -4.3403  -1.4155   0.7118
 38N  C4   C  CH2   0  -0.409  -5.3726  -0.1985  -1.1016
 38N  N5   N  NT    0  -0.414  -6.6355  -0.2668  -0.4198
 38N  O8   O  O2    0  -0.485  -9.4548  -0.5551  -0.2230
 38N  C6   C  CH2   0  -0.307  -7.2774  -1.5622  -0.5667
 38N  C10  C  CH2   0  -0.312  -7.5402   0.7758  -0.8723
 38N  C7   C  CH2   0  -0.186  -8.5852  -1.5813   0.2011
 38N  C9   C  CH2   0  -0.188  -8.8382   0.7065  -0.0916
 38N  N1   N  NH1   0  -0.621  -3.2550  -1.3020  -1.2729
 38N  C11  C  CH1   0  -0.228  -1.9935  -1.8529  -0.8477
 38N  C13  C  C     0   0.581  -0.9380  -0.7471  -0.8521
 38N  O14  O  O     0  -0.482  -0.9498   0.1274  -1.7017
 38N  C12  C  CH3   0  -0.648  -1.5513  -2.9853  -1.7713
 38N  N15  N  NH1   0  -0.633   0.0060  -0.8597   0.0982
 38N  C16  C  CH1   0  -0.213   1.0141   0.1411   0.3243
 38N  C17  C  CH2   0  -0.524   0.6984   0.9828   1.5799
 38N  C18  C  CR6   0   0.117  -0.6861   1.5571   1.5231
 38N  C25  C  CR16  0  -0.278  -0.9597   2.7369   0.8322
 38N  C24  C  CR16  0  -0.330  -2.2479   3.2286   0.7312
 38N  C21  C  CR6   0   0.362  -3.3109   2.5395   1.3198
 38N  O22  O  O2    0  -0.477  -4.5381   3.0813   1.1719
 38N  C23  C  CH3   0  -0.459  -5.6286   2.4479   1.8124
 38N  C20  C  CR16  0  -0.346  -3.0561   1.3614   2.0122
 38N  C19  C  CR16  0  -0.293  -1.7540   0.8865   2.1025
 38N  C26  C  C     0   0.575   2.3694  -0.5229   0.5115
 38N  O27  O  O     0  -0.483   2.4931  -1.5505   1.1597
 38N  N28  N  NH1   0  -0.633   3.4045   0.1246  -0.0438
 38N  C29  C  CH1   0  -0.204   4.7633  -0.2351   0.2558
 38N  C30  C  CH2   0  -0.457   5.7298   0.4633  -0.7063
 38N  C41  C  CH1   0  -0.224   5.5157   0.1223  -2.1827
 38N  C42  C  CH2   0  -0.431   5.5965  -1.3777  -2.4620
 38N  C43  C  CH2   0  -0.427   5.4426  -1.6846  -3.9488
 38N  C44  C  CH2   0  -0.429   6.4637  -0.9234  -4.7869
 38N  C45  C  CH2   0  -0.434   6.3808   0.5756  -4.5201
 38N  C46  C  CH2   0  -0.413   6.5370   0.8792  -3.0340
 38N  C31  C  C     0   0.429   5.1288   0.1389   1.6871
 38N  O32  O  O     0  -0.385   4.5167   0.9871   2.2912
 38N  C37  C  CH1   0  -0.409   6.2826  -0.6234   2.2949
 38N  C38  C  CH3   0  -0.652   5.6990  -1.8037   3.0818
 38N  C39  C  CH2   0  -0.118   7.1467   0.2857   3.1569
 38N  O40  O  OH1   0  -0.670   8.2458  -0.4619   3.6233
 38N  H1   H  HCH2  0   0.279  -5.0172   0.8380  -1.0791
 38N  H2   H  HCH2  0   0.235  -5.4540  -0.4670  -2.1693
 38N  H6   H  HCH2  0   0.198  -7.4678  -1.7960  -1.6286
 38N  H7   H  HCH2  0   0.248  -6.6341  -2.3479  -0.1692
 38N  H4   H  HCH2  0   0.244  -7.0835   1.7552  -0.7110
 38N  H5   H  HCH2  0   0.210  -7.7544   0.6931  -1.9520
 38N  H10  H  HCH2  0   0.201  -8.3736  -1.4851   1.2757
 38N  H11  H  HCH2  0   0.236  -9.0975  -2.5313   0.0423
 38N  H8   H  HCH2  0   0.237  -9.5402   1.4547  -0.4624
 38N  H9   H  HCH2  0   0.200  -8.6348   0.9249   0.9668
 38N  H12  H  HNH1  0   0.396  -3.2814  -0.9069  -2.2006
 38N  H13  H  HCH1  0   0.274  -2.1275  -2.2418   0.1623
 38N  H14  H  HCH3  0   0.236  -1.4297  -2.6293  -2.7952
 38N  H15  H  HCH3  0   0.242  -0.6007  -3.4069  -1.4452
 38N  H16  H  HCH3  0   0.251  -2.2946  -3.7813  -1.7706
 38N  H17  H  HNH1  0   0.399  -0.0861  -1.5860   0.7919
 38N  H18  H  HCH1  0   0.289   1.0284   0.7954  -0.5478
 38N  H19  H  HCH2  0   0.259   0.8010   0.3463   2.4626
 38N  H20  H  HCH2  0   0.266   1.4513   1.7697   1.6657
 38N  H21  H  HCR6  0   0.243  -0.1504   3.2834   0.3608
 38N  H27  H  HCR6  0   0.244  -1.5765  -0.0349   2.6443
 38N  H22  H  HCR6  0   0.255  -2.4417   4.1490   0.1939
 38N  H26  H  HCR6  0   0.269  -3.8518   0.7931   2.4713
 38N  H23  H  HCH3  0   0.237  -5.7973   1.4330   1.4383
 38N  H24  H  HCH3  0   0.230  -5.4946   2.4060   2.8972
 38N  H25  H  HCH3  0   0.253  -6.5062   3.0531   1.5949
 38N  H28  H  HNH1  0   0.408   3.2344   1.0060  -0.5027
 38N  H29  H  HCH1  0   0.281   4.8826  -1.3172   0.1508
 38N  H30  H  HCH2  0   0.252   5.6486   1.5472  -0.5690
 38N  H31  H  HCH2  0   0.251   6.7521   0.1925  -0.4254
 38N  H32  H  HCH1  0   0.218   4.5175   0.4678  -2.4828
 38N  H33  H  HCH2  0   0.210   6.5631  -1.7580  -2.1075
 38N  H34  H  HCH2  0   0.233   4.8263  -1.9132  -1.9003
 38N  H35  H  HCH2  0   0.227   5.5366  -2.7601  -4.1181
 38N  H36  H  HCH2  0   0.210   4.4325  -1.4072  -4.2702
 38N  H37  H  HCH2  0   0.208   7.4702  -1.2793  -4.5400
 38N  H38  H  HCH2  0   0.226   6.3121  -1.1302  -5.8492
 38N  H39  H  HCH2  0   0.227   7.1464   1.1061  -5.0915
 38N  H40  H  HCH2  0   0.209   5.4136   0.9541  -4.8688
 38N  H41  H  HCH2  0   0.227   6.4430   1.9542  -2.8553
 38N  H42  H  HCH2  0   0.208   7.5466   0.5972  -2.7112
 38N  H45  H  HCH1  0   0.256   6.8957  -1.0270   1.4817
 38N  H46  H  HCH3  0   0.230   5.1014  -1.4502   3.9233
 38N  H47  H  HCH3  0   0.242   5.0623  -2.4268   2.4537
 38N  H48  H  HCH3  0   0.249   6.4990  -2.4315   3.4697
 38N  H49  H  HCH2  0   0.207   7.4752   1.1477   2.5604
 38N  H50  H  HCH2  0   0.200   6.5461   0.6781   3.9857
 38N  H51  H  HOH1  0   0.456   8.7576   0.0964   4.2151

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
 38N  C6   C7   single    1.517  0.020  1.517
 38N  C6   N5   single    1.453  0.020  1.453
 38N  C4   N5   single    1.437  0.020  1.437
 38N  C4   C2   single    1.522  0.020  1.522
 38N  C7   O8   single    1.410  0.020  1.410
 38N  N5   C10  single    1.453  0.020  1.453
 38N  C2   O3   double    1.218  0.020  1.218
 38N  C2   N1   single    1.349  0.020  1.349
 38N  N1   C11  single    1.441  0.020  1.441
 38N  O8   C9   single    1.410  0.020  1.410
 38N  C10  C9   single    1.516  0.020  1.516
 38N  C12  C11  single    1.527  0.020  1.527
 38N  C11  C13  single    1.529  0.020  1.529
 38N  C13  O14  double    1.219  0.020  1.219
 38N  C13  N15  single    1.344  0.020  1.344
 38N  C24  C25  aromatic  1.383  0.020  1.383
 38N  C24  C21  aromatic  1.397  0.020  1.397
 38N  N15  C16  single    1.438  0.020  1.438
 38N  C25  C18  aromatic  1.394  0.020  1.394
 38N  O22  C21  single    1.350  0.020  1.350
 38N  O22  C23  single    1.414  0.020  1.414
 38N  C21  C20  aromatic  1.390  0.020  1.390
 38N  C18  C17  single    1.500  0.020  1.500
 38N  C18  C19  aromatic  1.388  0.020  1.388
 38N  C16  C17  single    1.544  0.020  1.544
 38N  C16  C26  single    1.521  0.020  1.521
 38N  O27  C26  double    1.221  0.020  1.221
 38N  C20  C19  aromatic  1.389  0.020  1.389
 38N  C26  N28  single    1.341  0.020  1.341
 38N  C43  C44  single    1.525  0.020  1.525
 38N  C43  C42  single    1.526  0.020  1.526
 38N  C44  C45  single    1.525  0.020  1.525
 38N  C42  C41  single    1.528  0.020  1.528
 38N  N28  C29  single    1.437  0.020  1.437
 38N  C45  C46  single    1.525  0.020  1.525
 38N  C41  C46  single    1.530  0.020  1.530
 38N  C41  C30  single    1.530  0.020  1.530
 38N  C38  C37  single    1.534  0.020  1.534
 38N  C29  C30  single    1.532  0.020  1.532
 38N  C29  C31  single    1.524  0.020  1.524
 38N  C39  O40  single    1.409  0.020  1.409
 38N  C39  C37  single    1.522  0.020  1.522
 38N  C37  C31  single    1.511  0.020  1.511
 38N  C31  O32  double    1.208  0.020  1.208
 38N  C4   H1   single    0.970  0.020  1.090
 38N  C4   H2   single    0.970  0.020  1.090
 38N  C10  H4   single    0.970  0.020  1.090
 38N  C10  H5   single    0.970  0.020  1.090
 38N  C6   H6   single    0.970  0.020  1.090
 38N  C6   H7   single    0.970  0.020  1.090
 38N  C9   H8   single    0.970  0.020  1.090
 38N  C9   H9   single    0.970  0.020  1.090
 38N  C7   H10  single    0.970  0.020  1.090
 38N  C7   H11  single    0.970  0.020  1.090
 38N  N1   H12  single    0.860  0.020  1.020
 38N  C11  H13  single    0.970  0.020  1.090
 38N  C12  H14  single    0.970  0.020  1.090
 38N  C12  H15  single    0.970  0.020  1.090
 38N  C12  H16  single    0.970  0.020  1.090
 38N  N15  H17  single    0.860  0.020  1.020
 38N  C16  H18  single    0.970  0.020  1.090
 38N  C17  H19  single    0.970  0.020  1.090
 38N  C17  H20  single    0.970  0.020  1.090
 38N  C25  H21  single    0.930  0.020  1.080
 38N  C24  H22  single    0.930  0.020  1.080
 38N  C23  H23  single    0.970  0.020  1.090
 38N  C23  H24  single    0.970  0.020  1.090
 38N  C23  H25  single    0.970  0.020  1.090
 38N  C20  H26  single    0.930  0.020  1.080
 38N  C19  H27  single    0.930  0.020  1.080
 38N  N28  H28  single    0.860  0.020  1.020
 38N  C29  H29  single    0.970  0.020  1.090
 38N  C30  H30  single    0.970  0.020  1.090
 38N  C30  H31  single    0.970  0.020  1.090
 38N  C41  H32  single    0.970  0.020  1.090
 38N  C42  H33  single    0.970  0.020  1.090
 38N  C42  H34  single    0.970  0.020  1.090
 38N  C43  H35  single    0.970  0.020  1.090
 38N  C43  H36  single    0.970  0.020  1.090
 38N  C44  H37  single    0.970  0.020  1.090
 38N  C44  H38  single    0.970  0.020  1.090
 38N  C45  H39  single    0.970  0.020  1.090
 38N  C45  H40  single    0.970  0.020  1.090
 38N  C46  H41  single    0.970  0.020  1.090
 38N  C46  H42  single    0.970  0.020  1.090
 38N  C37  H45  single    0.970  0.020  1.090
 38N  C38  H46  single    0.970  0.020  1.090
 38N  C38  H47  single    0.970  0.020  1.090
 38N  C38  H48  single    0.970  0.020  1.090
 38N  C39  H49  single    0.970  0.020  1.090
 38N  C39  H50  single    0.970  0.020  1.090
 38N  O40  H51  single    0.850  0.020  0.980

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
 38N  N1   C2   C4   112.86  3.000
 38N  N1   C2   O3   123.82  3.000
 38N  C4   C2   O3   123.31  3.000
 38N  H2   C4   H1   105.90  3.000
 38N  H2   C4   N5   112.49  3.000
 38N  H1   C4   N5   108.68  3.000
 38N  H2   C4   C2   109.60  3.000
 38N  H1   C4   C2   106.38  3.000
 38N  N5   C4   C2   113.33  3.000
 38N  C10  N5   C6   109.47  3.000
 38N  C10  N5   C4   111.43  3.000
 38N  C6   N5   C4   112.50  3.000
 38N  C9   O8   C7   110.69  3.000
 38N  H7   C6   H6   107.45  3.000
 38N  H7   C6   C7   108.37  3.000
 38N  H6   C6   C7   109.61  3.000
 38N  H7   C6   N5   110.17  3.000
 38N  H6   C6   N5   111.24  3.000
 38N  C7   C6   N5   109.93  3.000
 38N  H5   C10  H4   107.02  3.000
 38N  H5   C10  C9   109.52  3.000
 38N  H4   C10  C9   108.83  3.000
 38N  H5   C10  N5   111.83  3.000
 38N  H4   C10  N5   109.70  3.000
 38N  C9   C10  N5   109.87  3.000
 38N  H11  C7   H10  107.99  3.000
 38N  H11  C7   C6   110.01  3.000
 38N  H10  C7   C6   109.13  3.000
 38N  H11  C7   O8   107.48  3.000
 38N  H10  C7   O8   110.42  3.000
 38N  C6   C7   O8   111.74  3.000
 38N  H9   C9   H8   108.06  3.000
 38N  H9   C9   C10  109.15  3.000
 38N  H8   C9   C10  110.15  3.000
 38N  H9   C9   O8   110.38  3.000
 38N  H8   C9   O8   107.49  3.000
 38N  C10  C9   O8   111.54  3.000
 38N  H12  N1   C11  116.37  3.000
 38N  H12  N1   C2   117.92  3.000
 38N  C11  N1   C2   124.27  3.000
 38N  H13  C11  C12  109.35  3.000
 38N  H13  C11  C13  110.21  3.000
 38N  C12  C11  C13  109.56  3.000
 38N  H13  C11  N1   107.58  3.000
 38N  C13  C11  N1   109.09  3.000
 38N  C12  C11  N1   111.02  3.000
 38N  N15  C13  O14  124.02  3.000
 38N  N15  C13  C11  114.98  3.000
 38N  O14  C13  C11  120.94  3.000
 38N  H16  C12  H15  108.20  3.000
 38N  H16  C12  H14  108.37  3.000
 38N  H15  C12  H14  108.05  3.000
 38N  H16  C12  C11  110.13  3.000
 38N  H15  C12  C11  111.01  3.000
 38N  H14  C12  C11  110.98  3.000
 38N  H17  N15  C16  117.19  3.000
 38N  H17  N15  C13  118.85  3.000
 38N  C16  N15  C13  123.03  3.000
 38N  H18  C16  C26  110.41  3.000
 38N  H18  C16  C17  109.02  3.000
 38N  C26  C16  C17  108.67  3.000
 38N  H18  C16  N15  107.51  3.000
 38N  C26  C16  N15  109.89  3.000
 38N  C17  C16  N15  111.33  3.000
 38N  H20  C17  H19  106.94  3.000
 38N  H20  C17  C18  111.31  3.000
 38N  H19  C17  C18  109.89  3.000
 38N  H20  C17  C16  108.40  3.000
 38N  H19  C17  C16  108.66  3.000
 38N  C18  C17  C16  111.51  3.000
 38N  C19  C18  C25  117.70  3.000
 38N  C19  C18  C17  120.63  3.000
 38N  C25  C18  C17  121.59  3.000
 38N  H21  C25  C24  118.98  3.000
 38N  H21  C25  C18  119.70  3.000
 38N  C24  C25  C18  121.33  3.000
 38N  H22  C24  C21  119.48  3.000
 38N  H22  C24  C25  120.33  3.000
 38N  C21  C24  C25  120.19  3.000
 38N  C20  C21  O22  124.16  3.000
 38N  C20  C21  C24  119.25  3.000
 38N  O22  C21  C24  116.60  3.000
 38N  C23  O22  C21  118.14  3.000
 38N  H25  C23  H24  108.57  3.000
 38N  H25  C23  H23  108.85  3.000
 38N  H24  C23  H23  108.79  3.000
 38N  H25  C23  O22  106.40  3.000
 38N  H24  C23  O22  111.82  3.000
 38N  H23  C23  O22  112.29  3.000
 38N  H26  C20  C19  118.89  3.000
 38N  H26  C20  C21  121.51  3.000
 38N  C19  C20  C21  119.60  3.000
 38N  H27  C19  C20  118.48  3.000
 38N  H27  C19  C18  119.58  3.000
 38N  C20  C19  C18  121.94  3.000
 38N  N28  C26  O27  123.21  3.000
 38N  N28  C26  C16  115.22  3.000
 38N  O27  C26  C16  121.53  3.000
 38N  H28  N28  C29  118.24  3.000
 38N  H28  N28  C26  118.70  3.000
 38N  C29  N28  C26  121.50  3.000
 38N  H29  C29  C31  107.87  3.000
 38N  H29  C29  C30  108.78  3.000
 38N  C31  C29  C30  109.07  3.000
 38N  H29  C29  N28  109.31  3.000
 38N  C31  C29  N28  111.17  3.000
 38N  C30  C29  N28  110.57  3.000
 38N  H31  C30  H30  106.38  3.000
 38N  H31  C30  C41  108.86  3.000
 38N  H30  C30  C41  109.33  3.000
 38N  H31  C30  C29  108.37  3.000
 38N  H30  C30  C29  109.00  3.000
 38N  C41  C30  C29  114.58  3.000
 38N  H32  C41  C46  107.40  3.000
 38N  H32  C41  C42  107.87  3.000
 38N  C46  C41  C42  110.41  3.000
 38N  H32  C41  C30  108.71  3.000
 38N  C46  C41  C30  109.47  3.000
 38N  C42  C41  C30  112.82  3.000
 38N  H34  C42  H33  106.54  3.000
 38N  H34  C42  C43  109.33  3.000
 38N  H33  C42  C43  109.50  3.000
 38N  H34  C42  C41  110.47  3.000
 38N  H33  C42  C41  109.13  3.000
 38N  C43  C42  C41  111.73  3.000
 38N  H36  C43  H35  106.44  3.000
 38N  H36  C43  C44  109.25  3.000
 38N  H35  C43  C44  110.41  3.000
 38N  H36  C43  C42  109.13  3.000
 38N  H35  C43  C42  109.89  3.000
 38N  C44  C43  C42  111.57  3.000
 38N  H38  C44  H37  106.55  3.000
 38N  H38  C44  C45  110.40  3.000
 38N  H37  C44  C45  109.26  3.000
 38N  H38  C44  C43  110.30  3.000
 38N  H37  C44  C43  109.22  3.000
 38N  C45  C44  C43  111.00  3.000
 38N  H40  C45  H39  106.52  3.000
 38N  H40  C45  C46  109.38  3.000
 38N  H39  C45  C46  109.96  3.000
 38N  H40  C45  C44  109.38  3.000
 38N  H39  C45  C44  110.34  3.000
 38N  C46  C45  C44  111.14  3.000
 38N  H42  C46  H41  106.48  3.000
 38N  H42  C46  C45  109.26  3.000
 38N  H41  C46  C45  110.24  3.000
 38N  H42  C46  C41  108.88  3.000
 38N  H41  C46  C41  109.75  3.000
 38N  C45  C46  C41  112.06  3.000
 38N  C37  C31  O32  122.70  3.000
 38N  O32  C31  C29  121.37  3.000
 38N  C37  C31  C29  115.92  3.000
 38N  H45  C37  C39  108.83  3.000
 38N  H45  C37  C38  108.08  3.000
 38N  C39  C37  C38  112.65  3.000
 38N  H45  C37  C31  108.35  3.000
 38N  C39  C37  C31  111.11  3.000
 38N  C38  C37  C31  107.70  3.000
 38N  H48  C38  H47  107.75  3.000
 38N  H48  C38  H46  108.35  3.000
 38N  H47  C38  H46  108.04  3.000
 38N  H48  C38  C37  110.30  3.000
 38N  H47  C38  C37  111.49  3.000
 38N  H46  C38  C37  110.78  3.000
 38N  H50  C39  H49  107.07  3.000
 38N  H50  C39  O40  111.54  3.000
 38N  H49  C39  O40  111.27  3.000
 38N  H50  C39  C37  109.33  3.000
 38N  H49  C39  C37  109.33  3.000
 38N  O40  C39  C37  108.27  3.000
 38N  H51  O40  C39  108.12  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
 38N  CONST_01  C21  C24  C25  C18    0.00   0.0  0
 38N  CONST_02  C21  C20  C19  C18    0.00   0.0  0
 38N  CONST_03  C20  C21  C24  C25    0.00   0.0  0
 38N  CONST_04  C20  C19  C18  C25    0.00   0.0  0
 38N  CONST_05  C19  C18  C25  C24    0.00   0.0  0
 38N  CONST_06  C19  C20  C21  C24    0.00   0.0  0
 38N  CONST_07  C24  C25  C18  C17  180.00   0.0  0
 38N  CONST_08  C20  C19  C18  C17  180.00   0.0  0
 38N  CONST_09  O22  C21  C24  C25  180.00   0.0  0
 38N  CONST_10  C19  C20  C21  O22  180.00   0.0  0
 38N  CONST_11  H22  C24  C25  C18  180.00   0.0  0
 38N  CONST_12  H26  C20  C19  C18  180.00   0.0  0
 38N  CONST_13  H27  C19  C18  C25  180.00   0.0  0
 38N  CONST_14  H21  C25  C24  C21  180.00   0.0  0
 38N  CONST_15  C11  N1   C2   O3     0.00   0.0  0
 38N  CONST_16  C11  N1   C2   C4   180.00   0.0  0
 38N  CONST_17  C16  N15  C13  C11  180.00   0.0  0
 38N  CONST_18  C16  N15  C13  O14    0.00   0.0  0
 38N  CONST_19  C29  N28  C26  C16  180.00   0.0  0
 38N  CONST_20  C29  N28  C26  O27    0.00   0.0  0
 38N  CONST_21  H12  N1   C2   O3   180.00   0.0  0
 38N  CONST_22  H17  N15  C13  C11    0.00   0.0  0
 38N  CONST_23  H28  N28  C26  C16    0.00   0.0  0
 38N  Var_01    O8   C7   C6   N5    57.27  30.0  1
 38N  Var_02    O8   C9   C10  N5   -57.85  30.0  1
 38N  Var_03    C9   C10  N5   C6    57.22  30.0  1
 38N  Var_04    C7   C6   N5   C10  -56.91  30.0  1
 38N  Var_05    C44  C43  C42  C41   55.41  30.0  1
 38N  Var_06    C44  C45  C46  C41  -55.62  30.0  1
 38N  Var_07    C45  C44  C43  C42  -55.28  30.0  1
 38N  Var_08    C46  C45  C44  C43   55.20  30.0  1
 38N  Var_09    C6   N5   C4   C2   -70.36  30.0  3
 38N  Var_10    C25  C18  C17  C16  -83.22  30.0  3
 38N  Var_11    C20  C21  O22  C23    3.09  30.0  2
 38N  Var_12    N5   C4   C2   O3   -19.88  30.0  1
 38N  Var_13    H23  C23  O22  C21  -62.75  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
 38N  chir_01  C11  N1   C12  C13  negativ
 38N  chir_02  C16  N15  C17  C26  negativ
 38N  chir_03  C29  N28  C30  C31  negativ
 38N  chir_04  C41  C30  C46  C42  negativ
 38N  chir_05  C37  C38  C39  C31  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
 38N  plan-1  C17  0.020
 38N  plan-1  C18  0.020
 38N  plan-1  C25  0.020
 38N  plan-1  C24  0.020
 38N  plan-1  C21  0.020
 38N  plan-1  O22  0.020
 38N  plan-1  C20  0.020
 38N  plan-1  C19  0.020
 38N  plan-1  H21  0.020
 38N  plan-1  H27  0.020
 38N  plan-1  H22  0.020
 38N  plan-1  H26  0.020
 38N  plan-2  C11  0.020
 38N  plan-2  C13  0.020
 38N  plan-2  O14  0.020
 38N  plan-2  N15  0.020
 38N  plan-2  C16  0.020
 38N  plan-2  H17  0.020
 38N  plan-3  C16  0.020
 38N  plan-3  C26  0.020
 38N  plan-3  O27  0.020
 38N  plan-3  N28  0.020
 38N  plan-3  C29  0.020
 38N  plan-3  H28  0.020
 38N  plan-4  C2   0.020
 38N  plan-4  O3   0.020
 38N  plan-4  C4   0.020
 38N  plan-4  N1   0.020
 38N  plan-4  C11  0.020
 38N  plan-4  H12  0.020
 38N  plan-5  C29  0.020
 38N  plan-5  C31  0.020
 38N  plan-5  O32  0.020
 38N  plan-5  C37  0.020

