# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 28 04:10:00 2022
#   Inital geometry file: a 205 line input string
#   Ligand name: (1S)-6-ethyl-N-{(1S)-1-[5-(2-ethyl-1-oxo-1,2-dihydroisoquinolin-6-yl)-1H-imidazol-2-yl]-7,7-dihydroxynonyl}-6-azaspiro[2.5]octane-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1CCC2(CC1)C[C@@H]2C(=O)N[C@@H](CCCCCC(O)(O)CC)c3[nH]c(cn3)c4ccc5C(=O)N(CC)C=Cc5c4
#
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
 ZLM  ZLM  (1S)-6-ethyl-N-{(1S)-1-[5-(2-ethyl-1-oxo-1,2-dihydroisoquinolin-6-yl)-1H-imidazol-2-yl]-7,7-dihydroxynonyl}-6-azaspiro[2.5]octane-1-carboxamide  ligand  89  42  .  2022-08-11  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_ZLM
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
 ZLM  N1   N  NT    0  -0.413  78.6525  34.0825   2.2077
 ZLM  N3   N  NR6   0  -0.529  75.2386  37.8207   6.4054
 ZLM  C4   C  CH2   0  -0.405  68.9578  30.9016  -0.6834
 ZLM  C5   C  CH2   0  -0.413  70.4075  30.5165  -0.4174
 ZLM  C10  C  CH1   0  -0.429  77.5863  31.5740  -0.6826
 ZLM  C13  C  CH2   0  -0.458  78.6477  33.9621  -0.2520
 ZLM  C15  C  CH2   0  -0.267  78.0444  34.6980   3.3749
 ZLM  C20  C  CR5   0   0.310  73.7630  35.2547   0.6623
 ZLM  C21  C  CR6   0   0.091  74.0438  36.0481   1.8459
 ZLM  C24  C  CR16  0  -0.455  75.0191  35.6511   5.4395
 ZLM  C2   C  CT    0   0.505  66.5017  30.2080  -0.2986
 ZLM  C9   C  C     0   0.611  76.3490  32.1371  -1.2814
 ZLM  C14  C  CH2   0  -0.280  77.9817  34.5205   0.9959
 ZLM  C16  C  CH3   0  -0.676  78.8447  34.5271   4.6552
 ZLM  C18  C  CH2   0  -0.436  79.3760  32.0117   1.0989
 ZLM  C19  C  CR5   0   0.459  73.7017  33.5184  -0.6921
 ZLM  C25  C  CR16  0   0.037  75.2898  36.4541   6.4840
 ZLM  C29  C  CR16  0  -0.254  74.2740  38.2282   2.8667
 ZLM  C30  C  CR66  0  -0.166  74.6193  37.6378   4.0897
 ZLM  O3   O  O     0  -0.481  74.9297  39.7112   5.1912
 ZLM  C31  C  CR6   0   0.562  74.9333  38.4872   5.2378
 ZLM  C27  C  CH3   0  -0.659  77.0723  38.9563   7.6233
 ZLM  C23  C  CR66  0   0.271  74.6662  36.2383   4.1847
 ZLM  C22  C  CR16  0  -0.397  74.3721  35.4615   3.0566
 ZLM  C28  C  CR16  0  -0.336  73.9930  37.4553   1.7684
 ZLM  N2   N  NR15  0  -0.669  74.0761  33.9253   0.5357
 ZLM  C32  C  CR15  0  -0.256  73.1775  35.5784  -0.5376
 ZLM  N4   N  N     0  -0.441  73.1458  34.4972  -1.3648
 ZLM  C8   C  CH1   0  -0.150  73.8959  32.1074  -1.1598
 ZLM  C7   C  CH2   0  -0.454  72.8375  31.1584  -0.5906
 ZLM  C3   C  CH2   0  -0.512  67.9873  29.8482  -0.1634
 ZLM  O1   O  OH1   0  -0.670  66.1947  31.3844   0.4038
 ZLM  O    O  OH1   0  -0.667  66.1858  30.5567  -1.6228
 ZLM  C1   C  CH2   0  -0.468  65.5974  29.0509   0.1557
 ZLM  C    C  CH3   0  -0.688  65.7123  28.6775   1.6277
 ZLM  N    N  NH1   0  -0.673  75.2057  31.6201  -0.7805
 ZLM  O2   O  O     0  -0.489  76.3362  32.9976  -2.1514
 ZLM  C12  C  CT    0   0.012  78.7248  32.4559  -0.1899
 ZLM  C11  C  CH2   0  -0.465  78.8958  31.6520  -1.4232
 ZLM  C17  C  CH2   0  -0.277  78.6659  32.6320   2.2939
 ZLM  H2   H  HCH2  0   0.212  68.7534  31.8665  -0.2102
 ZLM  H3   H  HCH2  0   0.215  68.8141  31.0479  -1.7570
 ZLM  H4   H  HCH2  0   0.212  70.6203  29.5464  -0.8794
 ZLM  H5   H  HCH2  0   0.211  70.5520  30.3770   0.6595
 ZLM  H6   H  HCH2  0   0.226  71.1689  32.5228  -0.4888
 ZLM  H7   H  HCH2  0   0.219  71.2985  31.6637  -2.0094
 ZLM  H8   H  HCH1  0   0.270  77.4298  30.6777  -0.0903
 ZLM  H9   H  HCH2  0   0.230  79.6690  34.3507  -0.3185
 ZLM  H10  H  HCH2  0   0.242  78.1182  34.3088  -1.1376
 ZLM  H11  H  HCH2  0   0.222  77.9469  35.7674   3.1697
 ZLM  H12  H  HCH2  0   0.190  77.0175  34.3258   3.5317
 ZLM  H13  H  HCR6  0   0.266  75.0667  34.5779   5.5563
 ZLM  H14  H  HCH2  0   0.263  74.9795  39.4965   7.6116
 ZLM  H15  H  HCH2  0   0.259  75.3286  38.0063   8.4624
 ZLM  H16  H  HCH2  0   0.232  78.0040  35.6128   0.9610
 ZLM  H17  H  HCH2  0   0.186  76.9153  34.2298   1.0004
 ZLM  H18  H  HCH3  0   0.229  78.3886  35.1148   5.4524
 ZLM  H19  H  HCH3  0   0.224  78.8785  33.4932   4.9982
 ZLM  H20  H  HCH3  0   0.221  79.8699  34.8756   4.5242
 ZLM  H21  H  HCH2  0   0.234  79.3671  30.9231   1.1917
 ZLM  H22  H  HCH2  0   0.231  80.4247  32.3256   1.0991
 ZLM  H23  H  HCR6  0   0.302  75.5578  36.0568   7.4531
 ZLM  H24  H  HCR6  0   0.258  74.2375  39.3061   2.7851
 ZLM  H25  H  HCH3  0   0.240  77.2970  39.5159   8.5311
 ZLM  H26  H  HCH3  0   0.233  77.6920  38.0590   7.6205
 ZLM  H27  H  HCH3  0   0.237  77.3542  39.5718   6.7701
 ZLM  H28  H  HCR6  0   0.253  74.4026  34.3841   3.1657
 ZLM  H29  H  HCR6  0   0.255  73.7469  37.9356   0.8305
 ZLM  H30  H  HNR5  0   0.422  74.5657  33.3577   1.2114
 ZLM  H31  H  HCR5  0   0.259  72.7751  36.5339  -0.8388
 ZLM  H33  H  HCH1  0   0.269  73.8053  32.1173  -2.2494
 ZLM  H34  H  HCH2  0   0.247  73.0425  30.1581  -0.9834
 ZLM  H35  H  HCH2  0   0.232  72.9547  31.0981   0.4968
 ZLM  H36  H  HCH2  0   0.226  68.1647  28.9002  -0.6833
 ZLM  H37  H  HCH2  0   0.228  68.2106  29.6454   0.8898
 ZLM  H38  H  HOH1  0   0.452  66.6372  31.3637   1.2579
 ZLM  H39  H  HOH1  0   0.447  66.2865  29.7762  -2.1777
 ZLM  H40  H  HCH2  0   0.231  64.5630  29.3292  -0.0665
 ZLM  H41  H  HCH2  0   0.216  65.8233  28.1718  -0.4564
 ZLM  H42  H  HCH3  0   0.236  65.0155  27.8749   1.8691
 ZLM  H43  H  HCH3  0   0.227  66.7107  28.3263   1.8892
 ZLM  H44  H  HCH3  0   0.220  65.4699  29.5175   2.2802
 ZLM  H45  H  HNH1  0   0.406  75.2587  30.9340  -0.0439
 ZLM  H46  H  HCH2  0   0.256  79.5285  30.7727  -1.3996
 ZLM  H47  H  HCH2  0   0.255  78.8889  32.1767  -2.3711
 ZLM  H48  H  HCH2  0   0.184  77.6382  32.2284   2.3598
 ZLM  H49  H  HCH2  0   0.239  79.1792  32.3275   3.2073
 ZLM  C6   C  CH2   0  -0.424  71.4055  31.5486  -0.9260
 ZLM  C26  C  CH2   0  -0.320  75.5960  38.6010   7.5898

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
 ZLM  O2   C9   double    1.224  0.020  1.224
 ZLM  O    C2   single    1.405  0.020  1.405
 ZLM  C11  C10  single    1.506  0.020  1.506
 ZLM  C11  C12  single    1.482  0.020  1.482
 ZLM  C9   C10  single    1.485  0.020  1.485
 ZLM  C9   N    single    1.351  0.020  1.351
 ZLM  N4   C19  aromatic  1.311  0.020  1.311
 ZLM  N4   C32  aromatic  1.362  0.020  1.362
 ZLM  C8   N    single    1.448  0.020  1.448
 ZLM  C8   C19  single    1.499  0.020  1.499
 ZLM  C8   C7   single    1.531  0.020  1.531
 ZLM  O1   C2   single    1.404  0.020  1.404
 ZLM  C6   C7   single    1.522  0.020  1.522
 ZLM  C6   C5   single    1.523  0.020  1.523
 ZLM  C10  C12  single    1.522  0.020  1.522
 ZLM  C13  C12  single    1.509  0.020  1.509
 ZLM  C13  C14  single    1.521  0.020  1.521
 ZLM  C4   C5   single    1.523  0.020  1.523
 ZLM  C4   C3   single    1.524  0.020  1.524
 ZLM  C2   C3   single    1.535  0.020  1.535
 ZLM  C2   C1   single    1.537  0.020  1.537
 ZLM  C19  N2   aromatic  1.347  0.020  1.347
 ZLM  C12  C18  single    1.511  0.020  1.511
 ZLM  C32  C20  aromatic  1.374  0.020  1.374
 ZLM  C1   C    single    1.523  0.020  1.523
 ZLM  C14  N1   single    1.453  0.020  1.453
 ZLM  N2   C20  aromatic  1.372  0.020  1.372
 ZLM  C20  C21  single    1.452  0.020  1.452
 ZLM  C18  C17  single    1.522  0.020  1.522
 ZLM  N1   C17  single    1.453  0.020  1.453
 ZLM  N1   C15  single    1.453  0.020  1.453
 ZLM  C28  C21  aromatic  1.410  0.020  1.410
 ZLM  C28  C29  aromatic  1.372  0.020  1.372
 ZLM  C21  C22  aromatic  1.385  0.020  1.385
 ZLM  C15  C16  single    1.520  0.020  1.520
 ZLM  C29  C30  aromatic  1.401  0.020  1.401
 ZLM  C22  C23  aromatic  1.401  0.020  1.401
 ZLM  C30  C23  aromatic  1.403  0.020  1.403
 ZLM  C30  C31  single    1.462  0.020  1.462
 ZLM  C23  C24  single    1.430  0.020  1.430
 ZLM  O3   C31  double    1.225  0.020  1.225
 ZLM  C31  N3   single    1.379  0.020  1.379
 ZLM  C24  C25  double    1.345  0.020  1.345
 ZLM  N3   C25  single    1.370  0.020  1.370
 ZLM  N3   C26  single    1.463  0.020  1.463
 ZLM  C26  C27  single    1.519  0.020  1.519
 ZLM  C4   H2   single    0.970  0.020  1.090
 ZLM  C4   H3   single    0.970  0.020  1.090
 ZLM  C5   H4   single    0.970  0.020  1.090
 ZLM  C5   H5   single    0.970  0.020  1.090
 ZLM  C6   H6   single    0.970  0.020  1.090
 ZLM  C6   H7   single    0.970  0.020  1.090
 ZLM  C10  H8   single    0.970  0.020  1.090
 ZLM  C13  H9   single    0.970  0.020  1.090
 ZLM  C13  H10  single    0.970  0.020  1.090
 ZLM  C15  H11  single    0.970  0.020  1.090
 ZLM  C15  H12  single    0.970  0.020  1.090
 ZLM  C24  H13  single    0.930  0.020  1.080
 ZLM  C26  H14  single    0.970  0.020  1.090
 ZLM  C26  H15  single    0.970  0.020  1.090
 ZLM  C14  H16  single    0.970  0.020  1.090
 ZLM  C14  H17  single    0.970  0.020  1.090
 ZLM  C16  H18  single    0.970  0.020  1.090
 ZLM  C16  H19  single    0.970  0.020  1.090
 ZLM  C16  H20  single    0.970  0.020  1.090
 ZLM  C18  H21  single    0.970  0.020  1.090
 ZLM  C18  H22  single    0.970  0.020  1.090
 ZLM  C25  H23  single    0.930  0.020  1.080
 ZLM  C29  H24  single    0.930  0.020  1.080
 ZLM  C27  H25  single    0.970  0.020  1.090
 ZLM  C27  H26  single    0.970  0.020  1.090
 ZLM  C27  H27  single    0.970  0.020  1.090
 ZLM  C22  H28  single    0.930  0.020  1.080
 ZLM  C28  H29  single    0.930  0.020  1.080
 ZLM  N2   H30  single    0.860  0.020  1.020
 ZLM  C32  H31  single    0.930  0.020  1.080
 ZLM  C8   H33  single    0.970  0.020  1.090
 ZLM  C7   H34  single    0.970  0.020  1.090
 ZLM  C7   H35  single    0.970  0.020  1.090
 ZLM  C3   H36  single    0.970  0.020  1.090
 ZLM  C3   H37  single    0.970  0.020  1.090
 ZLM  O1   H38  single    0.850  0.020  0.980
 ZLM  O    H39  single    0.850  0.020  0.980
 ZLM  C1   H40  single    0.970  0.020  1.090
 ZLM  C1   H41  single    0.970  0.020  1.090
 ZLM  C    H42  single    0.970  0.020  1.090
 ZLM  C    H43  single    0.970  0.020  1.090
 ZLM  C    H44  single    0.970  0.020  1.090
 ZLM  N    H45  single    0.860  0.020  1.020
 ZLM  C11  H46  single    0.970  0.020  1.090
 ZLM  C11  H47  single    0.970  0.020  1.090
 ZLM  C17  H48  single    0.970  0.020  1.090
 ZLM  C17  H49  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
 ZLM  C17  N1   C14  110.77  3.000
 ZLM  C17  N1   C15  112.27  3.000
 ZLM  C14  N1   C15  110.43  3.000
 ZLM  C31  N3   C25  122.62  3.000
 ZLM  C25  N3   C26  118.47  3.000
 ZLM  C31  N3   C26  118.82  3.000
 ZLM  H3   C4   H2   106.40  3.000
 ZLM  H3   C4   C3   110.12  3.000
 ZLM  H2   C4   C3   110.07  3.000
 ZLM  H3   C4   C5   109.30  3.000
 ZLM  H2   C4   C5   108.98  3.000
 ZLM  C3   C4   C5   111.82  3.000
 ZLM  H5   C5   H4   106.03  3.000
 ZLM  H5   C5   C6   109.15  3.000
 ZLM  H4   C5   C6   109.39  3.000
 ZLM  H5   C5   C4   109.24  3.000
 ZLM  H4   C5   C4   109.58  3.000
 ZLM  C6   C5   C4   113.20  3.000
 ZLM  H8   C10  C11  115.86  3.000
 ZLM  H8   C10  C12  114.17  3.000
 ZLM  C11  C10  C12   58.59  3.000
 ZLM  H8   C10  C9   114.39  3.000
 ZLM  C12  C10  C9   122.27  3.000
 ZLM  C11  C10  C9   120.42  3.000
 ZLM  H10  C13  H9   106.94  3.000
 ZLM  H10  C13  C12  112.09  3.000
 ZLM  H9   C13  C12  108.01  3.000
 ZLM  H10  C13  C14  109.73  3.000
 ZLM  H9   C13  C14  109.15  3.000
 ZLM  C12  C13  C14  110.80  3.000
 ZLM  H12  C15  H11  105.88  3.000
 ZLM  H12  C15  C16  109.42  3.000
 ZLM  H11  C15  C16  108.37  3.000
 ZLM  H12  C15  N1   111.15  3.000
 ZLM  H11  C15  N1   107.51  3.000
 ZLM  C16  C15  N1   114.13  3.000
 ZLM  C32  C20  N2   104.18  3.000
 ZLM  N2   C20  C21  124.10  3.000
 ZLM  C32  C20  C21  131.72  3.000
 ZLM  C28  C21  C22  118.64  3.000
 ZLM  C22  C21  C20  121.80  3.000
 ZLM  C28  C21  C20  119.56  3.000
 ZLM  H13  C24  C23  120.91  3.000
 ZLM  H13  C24  C25  120.01  3.000
 ZLM  C23  C24  C25  119.08  3.000
 ZLM  C1   C2   O    109.46  3.000
 ZLM  C1   C2   O1   110.74  3.000
 ZLM  O    C2   O1   102.38  3.000
 ZLM  C1   C2   C3   111.53  3.000
 ZLM  O1   C2   C3   111.35  3.000
 ZLM  O    C2   C3   111.03  3.000
 ZLM  O2   C9   N    121.59  3.000
 ZLM  N    C9   C10  114.23  3.000
 ZLM  O2   C9   C10  124.19  3.000
 ZLM  H17  C14  H16  106.41  3.000
 ZLM  H17  C14  C13  109.23  3.000
 ZLM  H16  C14  C13  109.38  3.000
 ZLM  H17  C14  N1   111.28  3.000
 ZLM  H16  C14  N1   108.57  3.000
 ZLM  C13  C14  N1   111.81  3.000
 ZLM  H20  C16  H19  108.17  3.000
 ZLM  H20  C16  H18  107.99  3.000
 ZLM  H19  C16  H18  107.11  3.000
 ZLM  H20  C16  C15  110.97  3.000
 ZLM  H19  C16  C15  112.84  3.000
 ZLM  H18  C16  C15  109.58  3.000
 ZLM  H22  C18  H21  107.07  3.000
 ZLM  H22  C18  C17  109.26  3.000
 ZLM  H21  C18  C17  109.61  3.000
 ZLM  H22  C18  C12  109.19  3.000
 ZLM  H21  C18  C12  111.22  3.000
 ZLM  C17  C18  C12  110.42  3.000
 ZLM  C8   C19  N4   126.68  3.000
 ZLM  C8   C19  N2   122.19  3.000
 ZLM  N4   C19  N2   111.11  3.000
 ZLM  H23  C25  C24  121.78  3.000
 ZLM  H23  C25  N3   115.29  3.000
 ZLM  C24  C25  N3   122.93  3.000
 ZLM  H24  C29  C28  119.61  3.000
 ZLM  H24  C29  C30  119.61  3.000
 ZLM  C28  C29  C30  120.78  3.000
 ZLM  C23  C30  C31  121.26  3.000
 ZLM  C31  C30  C29  119.57  3.000
 ZLM  C23  C30  C29  119.17  3.000
 ZLM  O3   C31  C30  123.37  3.000
 ZLM  O3   C31  N3   121.05  3.000
 ZLM  C30  C31  N3   115.58  3.000
 ZLM  H27  C27  H26  108.41  3.000
 ZLM  H27  C27  H25  108.00  3.000
 ZLM  H26  C27  H25  107.90  3.000
 ZLM  H27  C27  C26  111.50  3.000
 ZLM  H26  C27  C26  111.09  3.000
 ZLM  H25  C27  C26  109.81  3.000
 ZLM  C22  C23  C30  119.43  3.000
 ZLM  C30  C23  C24  118.51  3.000
 ZLM  C22  C23  C24  122.06  3.000
 ZLM  H28  C22  C23  117.67  3.000
 ZLM  H28  C22  C21  121.07  3.000
 ZLM  C23  C22  C21  121.26  3.000
 ZLM  H29  C28  C29  119.36  3.000
 ZLM  H29  C28  C21  119.92  3.000
 ZLM  C29  C28  C21  120.71  3.000
 ZLM  H30  N2   C19  125.14  3.000
 ZLM  H30  N2   C20  126.44  3.000
 ZLM  C19  N2   C20  108.27  3.000
 ZLM  H31  C32  N4   121.64  3.000
 ZLM  H31  C32  C20  127.67  3.000
 ZLM  N4   C32  C20  110.70  3.000
 ZLM  C32  N4   C19  105.73  3.000
 ZLM  H33  C8   N    109.81  3.000
 ZLM  H33  C8   C7   108.59  3.000
 ZLM  N    C8   C7   108.62  3.000
 ZLM  H33  C8   C19  106.96  3.000
 ZLM  C7   C8   C19  112.20  3.000
 ZLM  N    C8   C19  110.62  3.000
 ZLM  H35  C7   H34  106.62  3.000
 ZLM  H35  C7   C8   109.22  3.000
 ZLM  H34  C7   C8   107.68  3.000
 ZLM  H35  C7   C6   109.49  3.000
 ZLM  H34  C7   C6   109.37  3.000
 ZLM  C8   C7   C6   114.18  3.000
 ZLM  H37  C3   H36  105.25  3.000
 ZLM  H37  C3   C2   108.99  3.000
 ZLM  H36  C3   C2   108.53  3.000
 ZLM  H37  C3   C4   109.04  3.000
 ZLM  H36  C3   C4   109.45  3.000
 ZLM  C2   C3   C4   115.11  3.000
 ZLM  H38  O1   C2   109.00  3.000
 ZLM  H39  O    C2   108.56  3.000
 ZLM  H41  C1   H40  106.61  3.000
 ZLM  H41  C1   C    109.14  3.000
 ZLM  H40  C1   C    109.28  3.000
 ZLM  H41  C1   C2   108.53  3.000
 ZLM  H40  C1   C2   107.74  3.000
 ZLM  C    C1   C2   115.21  3.000
 ZLM  H44  C    H43  107.94  3.000
 ZLM  H44  C    H42  107.00  3.000
 ZLM  H43  C    H42  107.17  3.000
 ZLM  H44  C    C1   111.87  3.000
 ZLM  H43  C    C1   112.33  3.000
 ZLM  H42  C    C1   110.27  3.000
 ZLM  H45  N    C8   117.90  3.000
 ZLM  H45  N    C9   119.14  3.000
 ZLM  C8   N    C9   122.65  3.000
 ZLM  C11  C12  C18  120.05  3.000
 ZLM  C18  C12  C13  110.52  3.000
 ZLM  C11  C12  C13  120.86  3.000
 ZLM  C18  C12  C10  115.35  3.000
 ZLM  C13  C12  C10  121.78  3.000
 ZLM  C11  C12  C10   60.18  3.000
 ZLM  H47  C11  H46  114.57  3.000
 ZLM  H47  C11  C12  117.69  3.000
 ZLM  H46  C11  C12  119.30  3.000
 ZLM  H47  C11  C10  116.72  3.000
 ZLM  H46  C11  C10  117.06  3.000
 ZLM  C12  C11  C10   61.23  3.000
 ZLM  H49  C17  H48  106.58  3.000
 ZLM  H49  C17  C18  108.90  3.000
 ZLM  H48  C17  C18  109.36  3.000
 ZLM  H49  C17  N1   109.42  3.000
 ZLM  H48  C17  N1   111.06  3.000
 ZLM  C18  C17  N1   111.38  3.000
 ZLM  H7   C6   H6   106.31  3.000
 ZLM  H7   C6   C7   109.70  3.000
 ZLM  H6   C6   C7   110.12  3.000
 ZLM  H7   C6   C5   109.74  3.000
 ZLM  H6   C6   C5   109.17  3.000
 ZLM  C7   C6   C5   111.67  3.000
 ZLM  H15  C26  H14  107.11  3.000
 ZLM  H15  C26  C27  110.41  3.000
 ZLM  H14  C26  C27  110.98  3.000
 ZLM  H15  C26  N3   107.30  3.000
 ZLM  H14  C26  N3   108.48  3.000
 ZLM  C27  C26  N3   112.35  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
 ZLM  CONST_01  C19  N4   C32  C20     0.00   0.0  0
 ZLM  CONST_02  N4   C19  N2   C20     0.00   0.0  0
 ZLM  CONST_03  C29  C28  C21  C20   180.00   0.0  0
 ZLM  CONST_04  C23  C22  C21  C20   180.00   0.0  0
 ZLM  CONST_05  N4   C32  C20  C21   180.00   0.0  0
 ZLM  CONST_06  C19  N2   C20  C21   180.00   0.0  0
 ZLM  CONST_07  C30  C29  C28  C21     0.00   0.0  0
 ZLM  CONST_08  C30  C23  C22  C21     0.00   0.0  0
 ZLM  CONST_09  C32  C20  N2   C19     0.00   0.0  0
 ZLM  CONST_10  C22  C21  C28  C29     0.00   0.0  0
 ZLM  CONST_11  C22  C23  C30  C29     0.00   0.0  0
 ZLM  CONST_12  C28  C21  C22  C23     0.00   0.0  0
 ZLM  CONST_13  C28  C29  C30  C23     0.00   0.0  0
 ZLM  CONST_14  C32  C20  C21  C22   180.00   0.0  0
 ZLM  CONST_18  C32  N4   C19  N2      0.00   0.0  0
 ZLM  CONST_19  N4   C32  C20  N2      0.00   0.0  0
 ZLM  CONST_20  C30  C31  N3   C25     0.00   0.0  0
 ZLM  CONST_21  C8   C19  N2   C20   180.00   0.0  0
 ZLM  CONST_22  C8   C19  N4   C32   180.00   0.0  0
 ZLM  CONST_23  C30  C31  N3   C26   180.00   0.0  0
 ZLM  CONST_24  O3   C31  N3   C25   180.00   0.0  0
 ZLM  CONST_25  H29  C28  C21  C20     0.00   0.0  0
 ZLM  CONST_26  H28  C22  C21  C20     0.00   0.0  0
 ZLM  CONST_27  H31  C32  C20  C21     0.00   0.0  0
 ZLM  CONST_28  H30  N2   C20  C21     0.00   0.0  0
 ZLM  CONST_29  H24  C29  C28  C21   180.00   0.0  0
 ZLM  CONST_30  O3   C31  N3   C26     0.00   0.0  0
 ZLM  CONST_31  C8   N    C9   C10   180.00   0.0  0
 ZLM  CONST_32  H45  N    C9   C10     0.00   0.0  0
 ZLM  CONST_33  O2   C9   N    C8      0.00   0.0  0
 ZLM  Var_01    C12  C13  C14  N1     55.58  30.0  1
 ZLM  Var_02    C12  C18  C17  N1    -57.01  30.0  1
 ZLM  Var_03    C13  C12  C11  C10  -111.38  30.0  3
 ZLM  Var_04    C14  C13  C12  C10    87.39  30.0  1
 ZLM  Var_05    C17  C18  C12  C10   -89.45  30.0  1
 ZLM  Var_06    C17  N1   C14  C13   -58.49  30.0  1
 ZLM  Var_07    C18  C17  N1   C14    59.20  30.0  1
 ZLM  Var_08    C12  C11  C10  C9    111.53  30.0  1
 ZLM  Var_09    C16  C15  N1   C14  -168.25  30.0  3
 ZLM  Var_10    C27  C26  N3   C25    91.03  30.0  3
 ZLM  Var_11    H18  C16  C15  N1    173.16  30.0  3
 ZLM  Var_12    H25  C27  C26  N3   -178.71  30.0  3
 ZLM  Var_13    C7   C6   C5   C4    177.59  30.0  1
 ZLM  Var_14    O    C2   C3   C4     53.54  30.0  2
 ZLM  Var_15    C8   C7   C6   C5    175.99  30.0  3
 ZLM  Var_16    C2   C3   C4   C5    175.67  30.0  3
 ZLM  Var_17    C3   C4   C5   C6    179.96  30.0  1
 ZLM  Var_18    C    C1   C2   C3     63.77  30.0  3
 ZLM  Var_19    H42  C    C1   C2    178.09  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
 ZLM  chir_02  C8   N    C19  C7   positiv
 ZLM  chir_03  C10  C11  C9   C12  both

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
 ZLM  plan-1  C20  0.020
 ZLM  plan-1  C21  0.020
 ZLM  plan-1  C19  0.020
 ZLM  plan-1  N2   0.020
 ZLM  plan-1  C32  0.020
 ZLM  plan-1  N4   0.020
 ZLM  plan-1  C8   0.020
 ZLM  plan-1  H30  0.020
 ZLM  plan-1  H31  0.020
 ZLM  plan-2  C10  0.020
 ZLM  plan-2  C9   0.020
 ZLM  plan-2  C8   0.020
 ZLM  plan-2  N    0.020
 ZLM  plan-2  O2   0.020
 ZLM  plan-2  H45  0.020
 ZLM  plan-3  N3   0.020
 ZLM  plan-3  C20  0.020
 ZLM  plan-3  C21  0.020
 ZLM  plan-3  C24  0.020
 ZLM  plan-3  C25  0.020
 ZLM  plan-3  C29  0.020
 ZLM  plan-3  C30  0.020
 ZLM  plan-3  O3   0.020
 ZLM  plan-3  C31  0.020
 ZLM  plan-3  C23  0.020
 ZLM  plan-3  C22  0.020
 ZLM  plan-3  C28  0.020
 ZLM  plan-3  H13  0.020
 ZLM  plan-3  H23  0.020
 ZLM  plan-3  H24  0.020
 ZLM  plan-3  H28  0.020
 ZLM  plan-3  H29  0.020
 ZLM  plan-3  C26  0.020

