# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 04:18:35 2020
#   Inital geometry file: a 191 line input string
#   Ligand name: tert-butyl [(1S,2S,4R)-1,4-dibenzyl-2-hydroxy-5-{[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]amino}-5-oxopentyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc2ccccc2)c3[nH]ccn3
#
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
 IM1  IM1  'tert-butyl [(1S,2S,4R)-1,4-dibenzyl-2-hydroxy-5-{[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]amino}-5-oxopentyl]carbamate'  ligand  81  39  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IM1
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
 IM1  C1   C  CT    0   0.193  -2.7087   2.4716  -4.5134
 IM1  C2   C  CH3   0  -0.659  -2.5225   3.8881  -5.0445
 IM1  C3   C  CH3   0  -0.669  -3.1093   1.5374  -5.6485
 IM1  C4   C  CH3   0  -0.671  -3.7397   2.4762  -3.3907
 IM1  O5   O  O2    0  -0.504  -1.3879   2.1352  -4.0156
 IM1  C6   C  C     0   0.772  -1.1029   0.9558  -3.4657
 IM1  O7   O  O     0  -0.514  -1.8991   0.0689  -3.2383
 IM1  N8   N  NH1   0  -0.663   0.2161   0.8994  -3.1636
 IM1  C9   C  CH1   0  -0.102   0.8807  -0.3276  -2.7845
 IM1  C10  C  CH2   0  -0.524   1.8411  -0.7813  -3.8930
 IM1  C11  C  CR6   0   0.148   1.1105  -1.0068  -5.1862
 IM1  C12  C  CR16  0  -0.314   1.0165  -0.0007  -6.1444
 IM1  C13  C  CR16  0  -0.231   0.2838  -0.1902  -7.3088
 IM1  C14  C  CR16  0  -0.271  -0.3650  -1.3960  -7.5356
 IM1  C15  C  CR16  0  -0.240  -0.2736  -2.4102  -6.5906
 IM1  C16  C  CR16  0  -0.303   0.4561  -2.2133  -5.4269
 IM1  C17  C  CH1   0   0.043   1.5850  -0.1840  -1.4283
 IM1  O18  O  OH1   0  -0.663   2.6593   0.7313  -1.4990
 IM1  C19  C  CH2   0  -0.450   0.5834   0.1610  -0.3279
 IM1  C20  C  CH1   0  -0.400   1.0442  -0.1702   1.0961
 IM1  C21  C  CH2   0  -0.474   2.2420   0.6651   1.5737
 IM1  C22  C  CR6   0   0.106   2.5794   0.4481   3.0249
 IM1  C23  C  CR16  0  -0.315   2.8421  -0.8314   3.5181
 IM1  C24  C  CR16  0  -0.256   3.1514  -1.0314   4.8570
 IM1  C25  C  CR16  0  -0.284   3.2118   0.0506   5.7296
 IM1  C26  C  CR16  0  -0.241   2.9584   1.3282   5.2497
 IM1  C27  C  CR16  0  -0.305   2.6379   1.5202   3.9111
 IM1  C28  C  C     0   0.583  -0.1228   0.0557   2.0416
 IM1  O29  O  O     0  -0.481  -0.6418   1.1521   2.1821
 IM1  N30  N  NH1   0  -0.662  -0.5363  -1.0314   2.7193
 IM1  C31  C  CH1   0  -0.110  -1.6900  -1.0230   3.5959
 IM1  C32  C  CH1   0  -0.283  -2.0327  -2.4742   3.9906
 IM1  C33  C  CH3   0  -0.670  -0.9686  -3.1219   4.8721
 IM1  C34  C  CH3   0  -0.652  -3.4037  -2.5524   4.6495
 IM1  C35  C  CR5   0   0.468  -1.4554  -0.1378   4.7812
 IM1  N36  N  NR15  0  -0.599  -0.2450   0.0429   5.3467
 IM1  C37  C  CR15  0  -0.106  -0.4018   0.8678   6.4235
 IM1  C38  C  CR15  0  -0.231  -1.7363   1.1482   6.4632
 IM1  N39  N  N     0  -0.455  -2.3821   0.5194   5.4335
 IM1  H1   H  HCH3  0   0.229  -3.4635   4.2590  -5.4496
 IM1  H2   H  HCH3  0   0.236  -2.2089   4.5695  -4.2517
 IM1  H3   H  HCH3  0   0.236  -1.7790   3.9215  -5.8424
 IM1  H4   H  HCH3  0   0.237  -2.3349   1.4989  -6.4165
 IM1  H5   H  HCH3  0   0.244  -3.2977   0.5239  -5.3017
 IM1  H6   H  HCH3  0   0.231  -4.0245   1.9066  -6.1135
 IM1  H7   H  HCH3  0   0.234  -3.3950   3.0749  -2.5458
 IM1  H8   H  HCH3  0   0.232  -4.6642   2.9252  -3.7556
 IM1  H9   H  HCH3  0   0.245  -3.9736   1.4755  -3.0363
 IM1  H10  H  HNH1  0   0.387   0.7915   1.6538  -3.5065
 IM1  H11  H  HCH1  0   0.266   0.1094  -1.0904  -2.6680
 IM1  H12  H  HCH2  0   0.251   2.6268  -0.0337  -4.0235
 IM1  H13  H  HCH2  0   0.253   2.3308  -1.7030  -3.5690
 IM1  H14  H  HCR6  0   0.241   1.5253   0.9429  -5.9843
 IM1  H15  H  HCR6  0   0.249   0.2223   0.6053  -8.0403
 IM1  H16  H  HCR6  0   0.250  -0.9341  -1.5474  -8.4440
 IM1  H17  H  HCR6  0   0.250  -0.7712  -3.3568  -6.7608
 IM1  H18  H  HCR6  0   0.243   0.5168  -3.0085  -4.6922
 IM1  H19  H  HCH1  0   0.238   2.0364  -1.1563  -1.2010
 IM1  H20  H  HOH1  0   0.443   2.3024   1.6256  -1.4751
 IM1  H21  H  HCH2  0   0.250  -0.3356  -0.3991  -0.5256
 IM1  H22  H  HCH2  0   0.241   0.3104   1.2189  -0.3932
 IM1  H23  H  HCH1  0   0.257   1.3254  -1.2283   1.1203
 IM1  H24  H  HCH2  0   0.271   3.1087   0.4177   0.9590
 IM1  H25  H  HCH2  0   0.242   2.0331   1.7235   1.4039
 IM1  H26  H  HCR6  0   0.256   2.8139  -1.6837   2.8495
 IM1  H27  H  HCR6  0   0.261   3.3480  -2.0321   5.2194
 IM1  H28  H  HCR6  0   0.261   3.4508  -0.1044   6.7736
 IM1  H29  H  HCR6  0   0.260   2.9974   2.1767   5.9206
 IM1  H30  H  HCR6  0   0.251   2.4263   2.5198   3.5509
 IM1  H31  H  HNH1  0   0.403  -0.1250  -1.9217   2.4899
 IM1  H32  H  HCH1  0   0.271  -2.5519  -0.6130   3.0601
 IM1  H33  H  HCH1  0   0.248  -2.0841  -3.0317   3.0482
 IM1  H34  H  HCH3  0   0.243  -1.1829  -4.1841   4.9928
 IM1  H35  H  HCH3  0   0.221   0.0379  -3.0448   4.4544
 IM1  H36  H  HCH3  0   0.230  -0.9511  -2.6777   5.8688
 IM1  H37  H  HCH3  0   0.229  -3.4260  -1.9996   5.5891
 IM1  H38  H  HCH3  0   0.230  -4.1803  -2.1431   4.0017
 IM1  H39  H  HCH3  0   0.232  -3.6595  -3.5903   4.8642
 IM1  H40  H  HNR5  0   0.413   0.6319  -0.3278   5.0117
 IM1  H41  H  HCR5  0   0.278   0.4242   1.1766   7.0410
 IM1  H42  H  HCR5  0   0.246  -2.2622   1.7714   7.1699

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
 IM1  C1   C2   single    1.524  0.020  1.524
 IM1  C1   C3   single    1.524  0.020  1.524
 IM1  C1   C4   single    1.524  0.020  1.524
 IM1  C1   O5   single    1.451  0.020  1.451
 IM1  C2   H1   single    0.970  0.020  1.090
 IM1  C2   H2   single    0.970  0.020  1.090
 IM1  C2   H3   single    0.970  0.020  1.090
 IM1  C3   H4   single    0.970  0.020  1.090
 IM1  C3   H5   single    0.970  0.020  1.090
 IM1  C3   H6   single    0.970  0.020  1.090
 IM1  C4   H7   single    0.970  0.020  1.090
 IM1  C4   H8   single    0.970  0.020  1.090
 IM1  C4   H9   single    0.970  0.020  1.090
 IM1  O5   C6   single    1.332  0.020  1.332
 IM1  C6   O7   double    1.213  0.020  1.213
 IM1  C6   N8   single    1.354  0.020  1.354
 IM1  N8   C9   single    1.446  0.020  1.446
 IM1  N8   H10  single    0.890  0.020  1.040
 IM1  C9   C10  single    1.535  0.020  1.535
 IM1  C9   C17  single    1.535  0.020  1.535
 IM1  C9   H11  single    0.970  0.020  1.090
 IM1  C10  C11  single    1.502  0.020  1.502
 IM1  C10  H12  single    0.970  0.020  1.090
 IM1  C10  H13  single    0.970  0.020  1.090
 IM1  C11  C12  aromatic  1.393  0.020  1.393
 IM1  C11  C16  aromatic  1.393  0.020  1.393
 IM1  C12  C13  aromatic  1.389  0.020  1.389
 IM1  C12  H14  single    0.930  0.020  1.080
 IM1  C13  C14  aromatic  1.388  0.020  1.388
 IM1  C13  H15  single    0.930  0.020  1.080
 IM1  C14  C15  aromatic  1.389  0.020  1.389
 IM1  C14  H16  single    0.930  0.020  1.080
 IM1  C15  C16  aromatic  1.388  0.020  1.388
 IM1  C15  H17  single    0.930  0.020  1.080
 IM1  C16  H18  single    0.930  0.020  1.080
 IM1  C17  O18  single    1.413  0.020  1.413
 IM1  C17  C19  single    1.527  0.020  1.527
 IM1  C17  H19  single    0.970  0.020  1.090
 IM1  O18  H20  single    0.850  0.020  0.980
 IM1  C19  C20  single    1.533  0.020  1.533
 IM1  C19  H21  single    0.970  0.020  1.090
 IM1  C19  H22  single    0.970  0.020  1.090
 IM1  C20  C21  single    1.536  0.020  1.536
 IM1  C20  C28  single    1.519  0.020  1.519
 IM1  C20  H23  single    0.970  0.020  1.090
 IM1  C21  C22  single    1.506  0.020  1.506
 IM1  C21  H24  single    0.970  0.020  1.090
 IM1  C21  H25  single    0.970  0.020  1.090
 IM1  C22  C23  aromatic  1.396  0.020  1.396
 IM1  C22  C27  aromatic  1.392  0.020  1.392
 IM1  C23  C24  aromatic  1.389  0.020  1.389
 IM1  C23  H26  single    0.930  0.020  1.080
 IM1  C24  C25  aromatic  1.391  0.020  1.391
 IM1  C24  H27  single    0.930  0.020  1.080
 IM1  C25  C26  aromatic  1.388  0.020  1.388
 IM1  C25  H28  single    0.930  0.020  1.080
 IM1  C26  C27  aromatic  1.390  0.020  1.390
 IM1  C26  H29  single    0.930  0.020  1.080
 IM1  C27  H30  single    0.930  0.020  1.080
 IM1  C28  O29  double    1.221  0.020  1.221
 IM1  C28  N30  single    1.346  0.020  1.346
 IM1  N30  C31  single    1.449  0.020  1.449
 IM1  N30  H31  single    0.860  0.020  1.020
 IM1  C31  C32  single    1.542  0.020  1.542
 IM1  C31  C35  single    1.498  0.020  1.498
 IM1  C31  H32  single    0.970  0.020  1.090
 IM1  C32  C33  single    1.526  0.020  1.526
 IM1  C32  C34  single    1.523  0.020  1.523
 IM1  C32  H33  single    0.970  0.020  1.090
 IM1  C33  H34  single    0.970  0.020  1.090
 IM1  C33  H35  single    0.970  0.020  1.090
 IM1  C33  H36  single    0.970  0.020  1.090
 IM1  C34  H37  single    0.970  0.020  1.090
 IM1  C34  H38  single    0.970  0.020  1.090
 IM1  C34  H39  single    0.970  0.020  1.090
 IM1  C35  N36  aromatic  1.348  0.020  1.348
 IM1  C35  N39  aromatic  1.310  0.020  1.310
 IM1  N36  C37  aromatic  1.365  0.020  1.365
 IM1  N36  H40  single    0.860  0.020  1.020
 IM1  C37  C38  aromatic  1.364  0.020  1.364
 IM1  C37  H41  single    0.930  0.020  1.080
 IM1  C38  N39  aromatic  1.368  0.020  1.368
 IM1  C38  H42  single    0.930  0.020  1.080

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
 IM1  O5   C1   C4   111.33  3.000
 IM1  O5   C1   C3   110.65  3.000
 IM1  C4   C1   C3   111.88  3.000
 IM1  O5   C1   C2   102.93  3.000
 IM1  C4   C1   C2   109.66  3.000
 IM1  C3   C1   C2   110.02  3.000
 IM1  H3   C2   H2   108.44  3.000
 IM1  H3   C2   H1   107.83  3.000
 IM1  H2   C2   H1   107.80  3.000
 IM1  H3   C2   C1   111.50  3.000
 IM1  H2   C2   C1   111.24  3.000
 IM1  H1   C2   C1   109.90  3.000
 IM1  H6   C3   H5   107.81  3.000
 IM1  H6   C3   H4   107.89  3.000
 IM1  H5   C3   H4   108.32  3.000
 IM1  H6   C3   C1   109.31  3.000
 IM1  H5   C3   C1   112.30  3.000
 IM1  H4   C3   C1   111.06  3.000
 IM1  H9   C4   H8   107.80  3.000
 IM1  H9   C4   H7   108.70  3.000
 IM1  H8   C4   H7   107.51  3.000
 IM1  H9   C4   C1   112.51  3.000
 IM1  H8   C4   C1   109.16  3.000
 IM1  H7   C4   C1   110.99  3.000
 IM1  C6   O5   C1   122.80  3.000
 IM1  N8   C6   O7   124.53  3.000
 IM1  N8   C6   O5   109.72  3.000
 IM1  O7   C6   O5   125.73  3.000
 IM1  H10  N8   C9   117.48  3.000
 IM1  H10  N8   C6   116.65  3.000
 IM1  C9   N8   C6   122.79  3.000
 IM1  H11  C9   C17  107.18  3.000
 IM1  H11  C9   C10  108.22  3.000
 IM1  C17  C9   C10  112.25  3.000
 IM1  H11  C9   N8   107.24  3.000
 IM1  C17  C9   N8   111.29  3.000
 IM1  C10  C9   N8   110.43  3.000
 IM1  H13  C10  H12  106.87  3.000
 IM1  H13  C10  C11  110.27  3.000
 IM1  H12  C10  C11  110.47  3.000
 IM1  H13  C10  C9   108.39  3.000
 IM1  H12  C10  C9   109.51  3.000
 IM1  C11  C10  C9   111.21  3.000
 IM1  C16  C11  C12  118.36  3.000
 IM1  C16  C11  C10  120.47  3.000
 IM1  C12  C11  C10  121.11  3.000
 IM1  H14  C12  C13  119.36  3.000
 IM1  H14  C12  C11  119.71  3.000
 IM1  C13  C12  C11  120.93  3.000
 IM1  H15  C13  C14  120.10  3.000
 IM1  H15  C13  C12  119.75  3.000
 IM1  C14  C13  C12  120.15  3.000
 IM1  H16  C14  C15  120.22  3.000
 IM1  H16  C14  C13  120.29  3.000
 IM1  C15  C14  C13  119.49  3.000
 IM1  H17  C15  C16  119.83  3.000
 IM1  H17  C15  C14  120.07  3.000
 IM1  C16  C15  C14  120.10  3.000
 IM1  H18  C16  C15  119.58  3.000
 IM1  H18  C16  C11  119.45  3.000
 IM1  C15  C16  C11  120.97  3.000
 IM1  H19  C17  C19  108.73  3.000
 IM1  H19  C17  O18  105.78  3.000
 IM1  C19  C17  O18  112.85  3.000
 IM1  H19  C17  C9   106.81  3.000
 IM1  C19  C17  C9   110.91  3.000
 IM1  O18  C17  C9   111.42  3.000
 IM1  H20  O18  C17  108.57  3.000
 IM1  H22  C19  H21  105.93  3.000
 IM1  H22  C19  C20  109.83  3.000
 IM1  H21  C19  C20  108.04  3.000
 IM1  H22  C19  C17  109.81  3.000
 IM1  H21  C19  C17  107.75  3.000
 IM1  C20  C19  C17  115.04  3.000
 IM1  H23  C20  C28  109.10  3.000
 IM1  H23  C20  C21  108.56  3.000
 IM1  C28  C20  C21  108.94  3.000
 IM1  H23  C20  C19  107.85  3.000
 IM1  C28  C20  C19  108.37  3.000
 IM1  C21  C20  C19  113.93  3.000
 IM1  H25  C21  H24  106.51  3.000
 IM1  H25  C21  C22  109.42  3.000
 IM1  H24  C21  C22  109.41  3.000
 IM1  H25  C21  C20  109.23  3.000
 IM1  H24  C21  C20  108.71  3.000
 IM1  C22  C21  C20  113.33  3.000
 IM1  C27  C22  C23  118.23  3.000
 IM1  C27  C22  C21  120.80  3.000
 IM1  C23  C22  C21  120.98  3.000
 IM1  H26  C23  C24  119.17  3.000
 IM1  H26  C23  C22  119.87  3.000
 IM1  C24  C23  C22  120.96  3.000
 IM1  H27  C24  C25  120.07  3.000
 IM1  H27  C24  C23  119.77  3.000
 IM1  C25  C24  C23  120.16  3.000
 IM1  H28  C25  C26  120.38  3.000
 IM1  H28  C25  C24  120.22  3.000
 IM1  C26  C25  C24  119.41  3.000
 IM1  H29  C26  C27  119.80  3.000
 IM1  H29  C26  C25  120.04  3.000
 IM1  C27  C26  C25  120.15  3.000
 IM1  H30  C27  C26  119.52  3.000
 IM1  H30  C27  C22  119.39  3.000
 IM1  C26  C27  C22  121.09  3.000
 IM1  N30  C28  O29  122.46  3.000
 IM1  N30  C28  C20  115.42  3.000
 IM1  O29  C28  C20  122.12  3.000
 IM1  H31  N30  C31  117.91  3.000
 IM1  H31  N30  C28  118.28  3.000
 IM1  C31  N30  C28  122.99  3.000
 IM1  H32  C31  C35  106.81  3.000
 IM1  H32  C31  C32  107.62  3.000
 IM1  C35  C31  C32  112.85  3.000
 IM1  H32  C31  N30  109.45  3.000
 IM1  C35  C31  N30  110.94  3.000
 IM1  C32  C31  N30  109.04  3.000
 IM1  H33  C32  C34  107.67  3.000
 IM1  H33  C32  C33  108.27  3.000
 IM1  C34  C32  C33  110.86  3.000
 IM1  H33  C32  C31  105.60  3.000
 IM1  C34  C32  C31  111.03  3.000
 IM1  C33  C32  C31  113.09  3.000
 IM1  H36  C33  H35  107.80  3.000
 IM1  H36  C33  H34  107.37  3.000
 IM1  H35  C33  H34  106.99  3.000
 IM1  H36  C33  C32  111.47  3.000
 IM1  H35  C33  C32  113.05  3.000
 IM1  H34  C33  C32  109.90  3.000
 IM1  H39  C34  H38  107.88  3.000
 IM1  H39  C34  H37  107.94  3.000
 IM1  H38  C34  H37  107.87  3.000
 IM1  H39  C34  C32  110.20  3.000
 IM1  H38  C34  C32  111.39  3.000
 IM1  H37  C34  C32  111.42  3.000
 IM1  N39  C35  N36  111.04  3.000
 IM1  N39  C35  C31  125.43  3.000
 IM1  N36  C35  C31  123.49  3.000
 IM1  H40  N36  C37  125.69  3.000
 IM1  H40  N36  C35  126.27  3.000
 IM1  C37  N36  C35  107.98  3.000
 IM1  H41  C37  C38  132.44  3.000
 IM1  H41  C37  N36  122.52  3.000
 IM1  C38  C37  N36  105.04  3.000
 IM1  H42  C38  N39  121.88  3.000
 IM1  H42  C38  C37  127.92  3.000
 IM1  N39  C38  C37  110.20  3.000
 IM1  C38  N39  C35  105.75  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
 IM1  CONST_01  C14  C13  C12  C11     0.00   0.0  0
 IM1  CONST_02  C14  C15  C16  C11     0.00   0.0  0
 IM1  CONST_03  C15  C16  C11  C12     0.00   0.0  0
 IM1  CONST_04  C15  C14  C13  C12     0.00   0.0  0
 IM1  CONST_05  C16  C11  C12  C13     0.00   0.0  0
 IM1  CONST_06  C16  C15  C14  C13     0.00   0.0  0
 IM1  CONST_07  C25  C24  C23  C22     0.00   0.0  0
 IM1  CONST_08  C25  C26  C27  C22     0.00   0.0  0
 IM1  CONST_09  C26  C27  C22  C23     0.00   0.0  0
 IM1  CONST_10  C26  C25  C24  C23     0.00   0.0  0
 IM1  CONST_11  C27  C22  C23  C24     0.00   0.0  0
 IM1  CONST_12  C27  C26  C25  C24     0.00   0.0  0
 IM1  CONST_13  C38  C37  N36  C35     0.00   0.0  0
 IM1  CONST_14  C37  C38  N39  C35     0.00   0.0  0
 IM1  CONST_15  C38  N39  C35  N36     0.00   0.0  0
 IM1  CONST_16  N39  C38  C37  N36     0.00   0.0  0
 IM1  CONST_17  N39  C35  N36  C37     0.00   0.0  0
 IM1  CONST_18  C13  C12  C11  C10   180.00   0.0  0
 IM1  CONST_19  C15  C16  C11  C10   180.00   0.0  0
 IM1  CONST_20  C24  C23  C22  C21   180.00   0.0  0
 IM1  CONST_21  C26  C27  C22  C21   180.00   0.0  0
 IM1  CONST_22  C37  N36  C35  C31   180.00   0.0  0
 IM1  CONST_23  C38  N39  C35  C31   180.00   0.0  0
 IM1  CONST_24  H15  C13  C12  C11   180.00   0.0  0
 IM1  CONST_25  H17  C15  C16  C11   180.00   0.0  0
 IM1  CONST_26  H18  C16  C11  C12   180.00   0.0  0
 IM1  CONST_27  H16  C14  C13  C12   180.00   0.0  0
 IM1  CONST_28  H14  C12  C13  C14   180.00   0.0  0
 IM1  CONST_29  H27  C24  C23  C22   180.00   0.0  0
 IM1  CONST_30  H29  C26  C27  C22   180.00   0.0  0
 IM1  CONST_31  H30  C27  C22  C23   180.00   0.0  0
 IM1  CONST_32  H28  C25  C24  C23   180.00   0.0  0
 IM1  CONST_33  H26  C23  C24  C25   180.00   0.0  0
 IM1  CONST_34  H41  C37  N36  C35   180.00   0.0  0
 IM1  CONST_35  H42  C38  N39  C35   180.00   0.0  0
 IM1  CONST_36  H40  N36  C37  C38   180.00   0.0  0
 IM1  CONST_37  C31  N30  C28  C20   180.00   0.0  0
 IM1  CONST_38  C31  N30  C28  O29     0.00   0.0  0
 IM1  CONST_39  H31  N30  C28  C20     0.00   0.0  0
 IM1  Var_01    C12  C11  C10  C9     93.89  30.0  2
 IM1  Var_02    C23  C22  C21  C20    55.53  30.0  2
 IM1  Var_03    O7   C6   O5   C1     -4.81  30.0  3
 IM1  Var_04    C9   N8   C6   O5   -168.35  30.0  2
 IM1  Var_05    H4   C3   C1   C2     61.22  30.0  3
 IM1  Var_06    H7   C4   C1   C2    -63.00  30.0  3
 IM1  Var_07    H1   C2   C1   C3     62.22  30.0  3
 IM1  Var_08    H34  C33  C32  C31  -171.34  30.0  3
 IM1  Var_09    H37  C34  C32  C31   -63.85  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
 IM1  chir_01  C9   N8   C10  C17  negativ
 IM1  chir_02  C17  O18  C9   C19  positiv
 IM1  chir_03  C20  C19  C21  C28  negativ
 IM1  chir_04  C31  N30  C32  C35  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
 IM1  plan-1  C31  0.020
 IM1  plan-1  C35  0.020
 IM1  plan-1  N36  0.020
 IM1  plan-1  C37  0.020
 IM1  plan-1  C38  0.020
 IM1  plan-1  N39  0.020
 IM1  plan-1  H40  0.020
 IM1  plan-1  H41  0.020
 IM1  plan-1  H42  0.020
 IM1  plan-2  C10  0.020
 IM1  plan-2  C11  0.020
 IM1  plan-2  C12  0.020
 IM1  plan-2  C13  0.020
 IM1  plan-2  C14  0.020
 IM1  plan-2  C15  0.020
 IM1  plan-2  C16  0.020
 IM1  plan-2  H14  0.020
 IM1  plan-2  H15  0.020
 IM1  plan-2  H16  0.020
 IM1  plan-2  H17  0.020
 IM1  plan-2  H18  0.020
 IM1  plan-3  C21  0.020
 IM1  plan-3  C22  0.020
 IM1  plan-3  C23  0.020
 IM1  plan-3  C24  0.020
 IM1  plan-3  C25  0.020
 IM1  plan-3  C26  0.020
 IM1  plan-3  C27  0.020
 IM1  plan-3  H26  0.020
 IM1  plan-3  H27  0.020
 IM1  plan-3  H28  0.020
 IM1  plan-3  H29  0.020
 IM1  plan-3  H30  0.020
 IM1  plan-4  C20  0.020
 IM1  plan-4  C28  0.020
 IM1  plan-4  O29  0.020
 IM1  plan-4  N30  0.020
 IM1  plan-4  C31  0.020
 IM1  plan-4  H31  0.020
 IM1  plan-5  O5   0.020
 IM1  plan-5  C6   0.020
 IM1  plan-5  O7   0.020
 IM1  plan-5  N8   0.020

