# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 26 12:36:00 2022
#   Inital geometry file: a 190 line input string
#   Ligand name: (1S)-N-[(1S)-7,7-dihydroxy-1-{4-[(1R,4S)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-6-yl]-1H-imidazol-2-yl}nonyl]-6-methyl-6-azaspiro[2.5]octane-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(O)(O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c3[nH]cc(n3)c4ccc5[C@@H]6CC[C@@H](C6)c5c4
#
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
 ZLS  ZLS  (1S)-N-[(1S)-7,7-dihydroxy-1-{4-[(1R,4S)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-6-yl]-1H-imidazol-2-yl}nonyl]-6-methyl-6-azaspiro[2.5]octane-1-carboxamide  ligand  85  39  .  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_ZLS
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
 ZLS  O    O  OH1   0  -0.670  66.5177  31.7739   0.6275
 ZLS  O2   O  O     0  -0.494  76.6043  32.7885  -2.2791
 ZLS  C10  C  CH1   0  -0.423  77.8777  31.2023  -1.0103
 ZLS  C11  C  CT    0   0.008  79.0833  31.9594  -0.4762
 ZLS  C17  C  CH2   0  -0.454  79.0460  33.4584  -0.3017
 ZLS  C16  C  CH2   0  -0.280  78.4868  33.8169   1.0675
 ZLS  N1   N  NT    0  -0.408  79.2441  33.1790   2.1287
 ZLS  C15  C  CH3   0  -0.526  78.7846  33.6014   3.4305
 ZLS  C14  C  CH2   0  -0.271  79.2195  31.7342   2.0001
 ZLS  C13  C  CH2   0  -0.435  79.8119  31.2967   0.6695
 ZLS  C12  C  CH2   0  -0.465  79.1358  31.3414  -1.8237
 ZLS  N    N  NH1   0  -0.655  75.5190  31.4706  -0.8157
 ZLS  C8   C  CH1   0  -0.155  74.2204  32.0558  -1.0634
 ZLS  C7   C  CH2   0  -0.448  73.1417  31.1465  -0.4729
 ZLS  C6   C  CH2   0  -0.429  71.7235  31.6254  -0.7471
 ZLS  C5   C  CH2   0  -0.413  70.6790  30.6554  -0.2101
 ZLS  C4   C  CH2   0  -0.405  69.2496  31.1249  -0.4494
 ZLS  C3   C  CH2   0  -0.512  68.2281  30.1344   0.0965
 ZLS  C2   C  CT    0   0.505  66.7624  30.5660  -0.0448
 ZLS  O1   O  OH1   0  -0.667  66.4606  30.8950  -1.3776
 ZLS  C1   C  CH2   0  -0.468  65.7992  29.4719   0.4431
 ZLS  C    C  CH3   0  -0.687  65.9099  29.1233   1.9216
 ZLS  C18  C  CR5   0   0.487  74.1345  33.4418  -0.4967
 ZLS  N3   N  NR15  0  -0.612  73.6692  34.5028  -1.1851
 ZLS  C31  C  CR15  0  -0.125  73.6747  35.5819  -0.3521
 ZLS  C19  C  CR5   0   0.133  74.1602  35.1156   0.8441
 ZLS  N2   N  N     0  -0.471  74.4396  33.7786   0.7293
 ZLS  C20  C  CR6   0   0.039  74.3820  35.8491   2.0912
 ZLS  C30  C  CR16  0  -0.346  73.9073  37.1526   2.2519
 ZLS  C29  C  CR16  0  -0.338  74.1017  37.8580   3.4377
 ZLS  C23  C  CR6   0   0.147  74.7622  37.2375   4.4792
 ZLS  C24  C  CH1   0  -0.348  75.1624  37.6923   5.8573
 ZLS  C28  C  CH2   0  -0.409  75.0787  36.3551   6.6175
 ZLS  C27  C  CH1   0  -0.350  75.9579  35.5910   5.6104
 ZLS  C26  C  CH2   0  -0.439  77.2427  36.4573   5.6463
 ZLS  C25  C  CH2   0  -0.427  76.6972  37.8986   5.8203
 ZLS  C22  C  CR6   0   0.193  75.2472  35.9351   4.3277
 ZLS  C21  C  CR16  0  -0.426  75.0711  35.2395   3.1514
 ZLS  H1   H  HOH1  0   0.452  66.9709  31.7590   1.4761
 ZLS  H2   H  HCH1  0   0.270  77.7100  30.2373  -0.5417
 ZLS  H3   H  HCH2  0   0.230  80.0683  33.8404  -0.3846
 ZLS  H4   H  HCH2  0   0.239  78.4606  33.9450  -1.0806
 ZLS  H5   H  HCH2  0   0.231  78.5279  34.8997   1.2114
 ZLS  H6   H  HCH2  0   0.185  77.4189  33.5330   1.1117
 ZLS  H8   H  HCH3  0   0.231  79.3924  33.1428   4.2121
 ZLS  H9   H  HCH3  0   0.234  78.8798  34.6841   3.5274
 ZLS  H10  H  HCH3  0   0.194  77.7322  33.3400   3.6281
 ZLS  H11  H  HCH2  0   0.186  78.1904  31.3407   2.0918
 ZLS  H12  H  HCH2  0   0.233  79.7953  31.2999   2.8214
 ZLS  H13  H  HCH2  0   0.233  79.7686  30.2084   0.5841
 ZLS  H14  H  HCH2  0   0.230  80.8684  31.5811   0.6333
 ZLS  H15  H  HCH2  0   0.255  79.7344  30.4495  -1.9645
 ZLS  H16  H  HCH2  0   0.253  79.0928  31.9955  -2.6865
 ZLS  H17  H  HNH1  0   0.402  75.5990  30.7979  -0.0693
 ZLS  H18  H  HCH1  0   0.268  74.0659  32.1181  -2.1452
 ZLS  H19  H  HCH2  0   0.243  73.2751  30.1454  -0.8937
 ZLS  H20  H  HCH2  0   0.231  73.2999  31.0600   0.6069
 ZLS  H21  H  HCH2  0   0.226  71.5626  32.6097  -0.2961
 ZLS  H22  H  HCH2  0   0.218  71.5837  31.7560  -1.8254
 ZLS  H23  H  HCH2  0   0.212  70.8240  29.6728  -0.6720
 ZLS  H24  H  HCH2  0   0.212  70.8396  30.5114   0.8638
 ZLS  H25  H  HCH2  0   0.212  69.1129  32.1041   0.0192
 ZLS  H26  H  HCH2  0   0.215  69.0941  31.2722  -1.5212
 ZLS  H27  H  HCH2  0   0.226  68.3538  29.1672  -0.4026
 ZLS  H28  H  HCH2  0   0.228  68.4448  29.9438   1.1533
 ZLS  H29  H  HOH1  0   0.447  66.5115  30.0943  -1.9102
 ZLS  H30  H  HCH2  0   0.230  64.7806  29.8069   0.2261
 ZLS  H31  H  HCH2  0   0.216  65.9639  28.5681  -0.1527
 ZLS  H32  H  HCH3  0   0.236  65.1579  28.3823   2.1927
 ZLS  H33  H  HCH3  0   0.227  66.8828  28.7022   2.1760
 ZLS  H34  H  HCH3  0   0.220  65.7444  29.9945   2.5568
 ZLS  H35  H  HNR5  0   0.418  73.3763  34.5032  -2.1504
 ZLS  H36  H  HCR5  0   0.285  73.3558  36.5571  -0.6795
 ZLS  H38  H  HCR6  0   0.237  73.3612  37.6288   1.4465
 ZLS  H39  H  HCR6  0   0.241  73.7210  38.8679   3.5346
 ZLS  H40  H  HCH1  0   0.238  74.6026  38.5343   6.2622
 ZLS  H41  H  HCH2  0   0.242  74.0626  35.9624   6.6884
 ZLS  H42  H  HCH2  0   0.234  75.5130  36.4025   7.6190
 ZLS  H43  H  HCH1  0   0.237  76.1242  34.5300   5.7929
 ZLS  H44  H  HCH2  0   0.239  77.8674  36.1659   6.4922
 ZLS  H45  H  HCH2  0   0.242  77.8428  36.3402   4.7438
 ZLS  H46  H  HCH2  0   0.239  77.0395  38.3400   6.7580
 ZLS  H47  H  HCH2  0   0.236  77.0012  38.5675   5.0151
 ZLS  H48  H  HCR6  0   0.235  75.4462  34.2297   3.0390
 ZLS  C9   C  C     0   0.601  76.6358  31.9015  -1.4350

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
 ZLS  O2   C9   double    1.225  0.020  1.225
 ZLS  O1   C2   single    1.406  0.020  1.406
 ZLS  C12  C10  single    1.505  0.020  1.505
 ZLS  C12  C11  single    1.483  0.020  1.483
 ZLS  C9   C10  single    1.487  0.020  1.487
 ZLS  C9   N    single    1.348  0.020  1.348
 ZLS  C10  C11  single    1.520  0.020  1.520
 ZLS  C8   N    single    1.446  0.020  1.446
 ZLS  C8   C7   single    1.529  0.020  1.529
 ZLS  C8   C18  single    1.500  0.020  1.500
 ZLS  N3   C18  aromatic  1.348  0.020  1.348
 ZLS  N3   C31  aromatic  1.363  0.020  1.363
 ZLS  O    C2   single    1.404  0.020  1.404
 ZLS  C6   C7   single    1.522  0.020  1.522
 ZLS  C6   C5   single    1.523  0.020  1.523
 ZLS  C17  C11  single    1.510  0.020  1.510
 ZLS  C17  C16  single    1.522  0.020  1.522
 ZLS  C4   C5   single    1.524  0.020  1.524
 ZLS  C4   C3   single    1.524  0.020  1.524
 ZLS  C2   C3   single    1.534  0.020  1.534
 ZLS  C2   C1   single    1.537  0.020  1.537
 ZLS  C11  C13  single    1.511  0.020  1.511
 ZLS  C18  N2   aromatic  1.307  0.020  1.307
 ZLS  C31  C19  aromatic  1.373  0.020  1.373
 ZLS  C1   C    single    1.523  0.020  1.523
 ZLS  C13  C14  single    1.521  0.020  1.521
 ZLS  C16  N1   single    1.451  0.020  1.451
 ZLS  N2   C19  aromatic  1.371  0.020  1.371
 ZLS  C19  C20  single    1.464  0.020  1.464
 ZLS  N1   C14  single    1.451  0.020  1.451
 ZLS  N1   C15  single    1.444  0.020  1.444
 ZLS  C20  C30  aromatic  1.396  0.020  1.396
 ZLS  C20  C21  aromatic  1.404  0.020  1.404
 ZLS  C30  C29  aromatic  1.393  0.020  1.393
 ZLS  C21  C22  aromatic  1.378  0.020  1.378
 ZLS  C29  C23  aromatic  1.381  0.020  1.381
 ZLS  C22  C23  aromatic  1.398  0.020  1.398
 ZLS  C22  C27  single    1.506  0.020  1.506
 ZLS  C23  C24  single    1.505  0.020  1.505
 ZLS  C27  C26  single    1.550  0.020  1.550
 ZLS  C27  C28  single    1.540  0.020  1.540
 ZLS  C26  C25  single    1.551  0.020  1.551
 ZLS  C25  C24  single    1.549  0.020  1.549
 ZLS  C24  C28  single    1.540  0.020  1.540
 ZLS  O    H1   single    0.850  0.020  0.980
 ZLS  C10  H2   single    0.970  0.020  1.090
 ZLS  C17  H3   single    0.970  0.020  1.090
 ZLS  C17  H4   single    0.970  0.020  1.090
 ZLS  C16  H5   single    0.970  0.020  1.090
 ZLS  C16  H6   single    0.970  0.020  1.090
 ZLS  C15  H8   single    0.970  0.020  1.090
 ZLS  C15  H9   single    0.970  0.020  1.090
 ZLS  C15  H10  single    0.970  0.020  1.090
 ZLS  C14  H11  single    0.970  0.020  1.090
 ZLS  C14  H12  single    0.970  0.020  1.090
 ZLS  C13  H13  single    0.970  0.020  1.090
 ZLS  C13  H14  single    0.970  0.020  1.090
 ZLS  C12  H15  single    0.970  0.020  1.090
 ZLS  C12  H16  single    0.970  0.020  1.090
 ZLS  N    H17  single    0.860  0.020  1.020
 ZLS  C8   H18  single    0.970  0.020  1.090
 ZLS  C7   H19  single    0.970  0.020  1.090
 ZLS  C7   H20  single    0.970  0.020  1.090
 ZLS  C6   H21  single    0.970  0.020  1.090
 ZLS  C6   H22  single    0.970  0.020  1.090
 ZLS  C5   H23  single    0.970  0.020  1.090
 ZLS  C5   H24  single    0.970  0.020  1.090
 ZLS  C4   H25  single    0.970  0.020  1.090
 ZLS  C4   H26  single    0.970  0.020  1.090
 ZLS  C3   H27  single    0.970  0.020  1.090
 ZLS  C3   H28  single    0.970  0.020  1.090
 ZLS  O1   H29  single    0.850  0.020  0.980
 ZLS  C1   H30  single    0.970  0.020  1.090
 ZLS  C1   H31  single    0.970  0.020  1.090
 ZLS  C    H32  single    0.970  0.020  1.090
 ZLS  C    H33  single    0.970  0.020  1.090
 ZLS  C    H34  single    0.970  0.020  1.090
 ZLS  N3   H35  single    0.860  0.020  1.020
 ZLS  C31  H36  single    0.930  0.020  1.080
 ZLS  C30  H38  single    0.930  0.020  1.080
 ZLS  C29  H39  single    0.930  0.020  1.080
 ZLS  C24  H40  single    0.970  0.020  1.090
 ZLS  C28  H41  single    0.970  0.020  1.090
 ZLS  C28  H42  single    0.970  0.020  1.090
 ZLS  C27  H43  single    0.970  0.020  1.090
 ZLS  C26  H44  single    0.970  0.020  1.090
 ZLS  C26  H45  single    0.970  0.020  1.090
 ZLS  C25  H46  single    0.970  0.020  1.090
 ZLS  C25  H47  single    0.970  0.020  1.090
 ZLS  C21  H48  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
 ZLS  H1   O    C2   109.08  3.000
 ZLS  H2   C10  C12  116.40  3.000
 ZLS  H2   C10  C11  114.42  3.000
 ZLS  C12  C10  C11   58.73  3.000
 ZLS  H2   C10  C9   114.33  3.000
 ZLS  C11  C10  C9   121.90  3.000
 ZLS  C12  C10  C9   120.03  3.000
 ZLS  C12  C11  C13  119.28  3.000
 ZLS  C13  C11  C17  111.09  3.000
 ZLS  C12  C11  C17  121.30  3.000
 ZLS  C13  C11  C10  115.49  3.000
 ZLS  C17  C11  C10  121.03  3.000
 ZLS  C12  C11  C10   60.10  3.000
 ZLS  H4   C17  H3   106.97  3.000
 ZLS  H4   C17  C16  109.92  3.000
 ZLS  H3   C17  C16  109.21  3.000
 ZLS  H4   C17  C11  111.98  3.000
 ZLS  H3   C17  C11  108.35  3.000
 ZLS  C16  C17  C11  110.31  3.000
 ZLS  H6   C16  H5   106.58  3.000
 ZLS  H6   C16  N1   111.21  3.000
 ZLS  H5   C16  N1   108.63  3.000
 ZLS  H6   C16  C17  109.29  3.000
 ZLS  H5   C16  C17  109.76  3.000
 ZLS  N1   C16  C17  111.26  3.000
 ZLS  C14  N1   C15  111.46  3.000
 ZLS  C15  N1   C16  111.39  3.000
 ZLS  C14  N1   C16  111.35  3.000
 ZLS  H10  C15  H9   107.61  3.000
 ZLS  H10  C15  H8   107.68  3.000
 ZLS  H9   C15  H8   107.75  3.000
 ZLS  H10  C15  N1   113.34  3.000
 ZLS  H9   C15  N1   110.04  3.000
 ZLS  H8   C15  N1   110.22  3.000
 ZLS  H12  C14  H11  106.66  3.000
 ZLS  H12  C14  C13  109.75  3.000
 ZLS  H11  C14  C13  109.44  3.000
 ZLS  H12  C14  N1   108.67  3.000
 ZLS  H11  C14  N1   111.28  3.000
 ZLS  C13  C14  N1   110.94  3.000
 ZLS  H14  C13  H13  107.12  3.000
 ZLS  H14  C13  C14  109.27  3.000
 ZLS  H13  C13  C14  109.85  3.000
 ZLS  H14  C13  C11  109.05  3.000
 ZLS  H13  C13  C11  111.01  3.000
 ZLS  C14  C13  C11  110.46  3.000
 ZLS  H16  C12  H15  114.55  3.000
 ZLS  H16  C12  C11  118.06  3.000
 ZLS  H15  C12  C11  118.72  3.000
 ZLS  H16  C12  C10  116.94  3.000
 ZLS  H15  C12  C10  117.13  3.000
 ZLS  C11  C12  C10   61.17  3.000
 ZLS  H17  N    C8   117.92  3.000
 ZLS  H17  N    C9   119.20  3.000
 ZLS  C8   N    C9   122.43  3.000
 ZLS  H18  C8   C18  108.23  3.000
 ZLS  H18  C8   C7   108.41  3.000
 ZLS  C18  C8   C7   111.30  3.000
 ZLS  H18  C8   N    108.61  3.000
 ZLS  C18  C8   N    111.14  3.000
 ZLS  C7   C8   N    109.07  3.000
 ZLS  H20  C7   H19  106.82  3.000
 ZLS  H20  C7   C6   109.71  3.000
 ZLS  H19  C7   C6   109.41  3.000
 ZLS  H20  C7   C8   109.02  3.000
 ZLS  H19  C7   C8   108.04  3.000
 ZLS  C6   C7   C8   113.62  3.000
 ZLS  H22  C6   H21  106.24  3.000
 ZLS  H22  C6   C5   109.60  3.000
 ZLS  H21  C6   C5   109.06  3.000
 ZLS  H22  C6   C7   109.51  3.000
 ZLS  H21  C6   C7   110.22  3.000
 ZLS  C5   C6   C7   112.03  3.000
 ZLS  H24  C5   H23  106.03  3.000
 ZLS  H24  C5   C4   109.39  3.000
 ZLS  H23  C5   C4   109.53  3.000
 ZLS  H24  C5   C6   109.20  3.000
 ZLS  H23  C5   C6   109.38  3.000
 ZLS  C4   C5   C6   113.07  3.000
 ZLS  H26  C4   H25  106.36  3.000
 ZLS  H26  C4   C3   110.09  3.000
 ZLS  H25  C4   C3   110.16  3.000
 ZLS  H26  C4   C5   109.20  3.000
 ZLS  H25  C4   C5   109.01  3.000
 ZLS  C3   C4   C5   111.86  3.000
 ZLS  H28  C3   H27  105.26  3.000
 ZLS  H28  C3   C2   109.06  3.000
 ZLS  H27  C3   C2   108.42  3.000
 ZLS  H28  C3   C4   109.03  3.000
 ZLS  H27  C3   C4   109.50  3.000
 ZLS  C2   C3   C4   115.12  3.000
 ZLS  C1   C2   O1   109.45  3.000
 ZLS  C1   C2   C3   111.66  3.000
 ZLS  O1   C2   C3   110.99  3.000
 ZLS  C1   C2   O    110.56  3.000
 ZLS  C3   C2   O    111.37  3.000
 ZLS  O1   C2   O    102.43  3.000
 ZLS  H29  O1   C2   108.57  3.000
 ZLS  H31  C1   H30  106.55  3.000
 ZLS  H31  C1   C    109.17  3.000
 ZLS  H30  C1   C    109.29  3.000
 ZLS  H31  C1   C2   108.69  3.000
 ZLS  H30  C1   C2   107.61  3.000
 ZLS  C    C1   C2   115.18  3.000
 ZLS  H34  C    H33  107.94  3.000
 ZLS  H34  C    H32  107.06  3.000
 ZLS  H33  C    H32  107.16  3.000
 ZLS  H34  C    C1   111.80  3.000
 ZLS  H33  C    C1   112.32  3.000
 ZLS  H32  C    C1   110.30  3.000
 ZLS  N2   C18  N3   110.90  3.000
 ZLS  N2   C18  C8   125.38  3.000
 ZLS  N3   C18  C8   123.66  3.000
 ZLS  H35  N3   C31  125.85  3.000
 ZLS  H35  N3   C18  126.11  3.000
 ZLS  C31  N3   C18  108.04  3.000
 ZLS  H36  C31  C19  132.63  3.000
 ZLS  H36  C31  N3   122.00  3.000
 ZLS  C19  C31  N3   105.37  3.000
 ZLS  C20  C19  N2   121.95  3.000
 ZLS  C20  C19  C31  128.75  3.000
 ZLS  N2   C19  C31  109.30  3.000
 ZLS  C19  N2   C18  106.39  3.000
 ZLS  C21  C20  C30  119.04  3.000
 ZLS  C21  C20  C19  120.02  3.000
 ZLS  C30  C20  C19  120.94  3.000
 ZLS  H38  C30  C29  118.71  3.000
 ZLS  H38  C30  C20  119.75  3.000
 ZLS  C29  C30  C20  121.53  3.000
 ZLS  H39  C29  C23  121.30  3.000
 ZLS  H39  C29  C30  119.93  3.000
 ZLS  C23  C29  C30  118.76  3.000
 ZLS  C22  C23  C24  106.76  3.000
 ZLS  C24  C23  C29  133.00  3.000
 ZLS  C22  C23  C29  120.19  3.000
 ZLS  H40  C24  C25  114.53  3.000
 ZLS  H40  C24  C28  117.37  3.000
 ZLS  C25  C24  C28  100.44  3.000
 ZLS  H40  C24  C23  115.92  3.000
 ZLS  C28  C24  C23  100.08  3.000
 ZLS  C25  C24  C23  106.36  3.000
 ZLS  H42  C28  H41  109.03  3.000
 ZLS  H42  C28  C27  113.20  3.000
 ZLS  H41  C28  C27  113.29  3.000
 ZLS  H42  C28  C24  113.15  3.000
 ZLS  H41  C28  C24  113.26  3.000
 ZLS  C27  C28  C24   94.41  3.000
 ZLS  H43  C27  C22  115.92  3.000
 ZLS  H43  C27  C26  114.45  3.000
 ZLS  C22  C27  C26  106.45  3.000
 ZLS  H43  C27  C28  117.44  3.000
 ZLS  C26  C27  C28  100.41  3.000
 ZLS  C22  C27  C28  100.03  3.000
 ZLS  H45  C26  H44  107.34  3.000
 ZLS  H45  C26  C25  112.73  3.000
 ZLS  H44  C26  C25  111.26  3.000
 ZLS  H45  C26  C27  112.15  3.000
 ZLS  H44  C26  C27  110.07  3.000
 ZLS  C25  C26  C27  103.33  3.000
 ZLS  H47  C25  H46  107.40  3.000
 ZLS  H47  C25  C26  112.92  3.000
 ZLS  H46  C25  C26  111.22  3.000
 ZLS  H47  C25  C24  112.07  3.000
 ZLS  H46  C25  C24  110.12  3.000
 ZLS  C26  C25  C24  103.14  3.000
 ZLS  C21  C22  C27  132.22  3.000
 ZLS  C27  C22  C23  106.51  3.000
 ZLS  C21  C22  C23  121.23  3.000
 ZLS  H48  C21  C22  121.00  3.000
 ZLS  H48  C21  C20  119.77  3.000
 ZLS  C22  C21  C20  119.22  3.000
 ZLS  N    C9   C10  114.24  3.000
 ZLS  N    C9   O2   121.79  3.000
 ZLS  C10  C9   O2   123.97  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
 ZLS  CONST_01  C19  C31  N3   C18     0.00   0.0  0
 ZLS  CONST_02  C31  C19  N2   C18     0.00   0.0  0
 ZLS  CONST_03  C20  C19  N2   C18   180.00   0.0  0
 ZLS  CONST_04  C19  N2   C18  N3      0.00   0.0  0
 ZLS  CONST_05  N2   C19  C31  N3      0.00   0.0  0
 ZLS  CONST_06  C20  C19  C31  N3    180.00   0.0  0
 ZLS  CONST_07  N2   C18  N3   C31     0.00   0.0  0
 ZLS  CONST_08  C30  C20  C19  C31     0.00   0.0  0
 ZLS  CONST_09  C21  C20  C19  C31   180.00   0.0  0
 ZLS  CONST_10  C29  C30  C20  C19   180.00   0.0  0
 ZLS  CONST_11  C22  C21  C20  C19   180.00   0.0  0
 ZLS  CONST_12  C30  C20  C19  N2    180.00   0.0  0
 ZLS  CONST_13  C21  C20  C19  N2      0.00   0.0  0
 ZLS  CONST_14  C23  C29  C30  C20     0.00   0.0  0
 ZLS  CONST_15  C23  C22  C21  C20     0.00   0.0  0
 ZLS  CONST_16  C22  C21  C20  C30     0.00   0.0  0
 ZLS  CONST_17  C22  C23  C29  C30     0.00   0.0  0
 ZLS  CONST_18  C21  C20  C30  C29     0.00   0.0  0
 ZLS  CONST_19  C21  C22  C23  C29     0.00   0.0  0
 ZLS  CONST_20  C31  N3   C18  C8    180.00   0.0  0
 ZLS  CONST_21  C19  N2   C18  C8    180.00   0.0  0
 ZLS  CONST_22  H36  C31  N3   C18   180.00   0.0  0
 ZLS  CONST_23  H35  N3   C31  C19   180.00   0.0  0
 ZLS  CONST_24  H38  C30  C20  C19     0.00   0.0  0
 ZLS  CONST_25  H48  C21  C20  C19     0.00   0.0  0
 ZLS  CONST_26  H39  C29  C30  C20   180.00   0.0  0
 ZLS  CONST_27  C8   N    C9   C10   180.00   0.0  0
 ZLS  CONST_28  H17  N    C9   C10     0.00   0.0  0
 ZLS  CONST_29  C8   N    C9   O2      0.00   0.0  0
 ZLS  Var_01    C17  C11  C12  C10  -110.26  30.0  3
 ZLS  Var_02    C16  C17  C11  C10    87.37  30.0  1
 ZLS  Var_03    C14  C13  C11  C10   -89.41  30.0  1
 ZLS  Var_04    N1   C16  C17  C11    55.85  30.0  1
 ZLS  Var_05    N1   C14  C13  C11   -56.24  30.0  1
 ZLS  Var_06    C14  N1   C16  C17   -59.53  30.0  1
 ZLS  Var_07    C13  C14  N1   C16    59.60  30.0  1
 ZLS  Var_08    C27  C26  C25  C24    -0.25  30.0  3
 ZLS  Var_09    C11  C12  C10  C9    111.28  30.0  1
 ZLS  Var_10    H8   C15  N1   C16  -177.69  30.0  3
 ZLS  Var_11    C4   C3   C2   O     -59.69  30.0  3
 ZLS  Var_12    C    C1   C2   O     -61.48  30.0  3
 ZLS  Var_13    C5   C6   C7   C8    176.87  30.0  1
 ZLS  Var_14    C4   C5   C6   C7    178.94  30.0  3
 ZLS  Var_15    C3   C4   C5   C6    179.93  30.0  1
 ZLS  Var_16    C2   C3   C4   C5    177.20  30.0  3
 ZLS  Var_17    H32  C    C1   C2    176.90  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
 ZLS  chir_02  C8   N    C7   C18  negativ
 ZLS  chir_03  C24  C23  C25  C28  positiv
 ZLS  chir_04  C27  C28  C26  C22  positiv
 ZLS  chir_05  C10  C12  C9   C11  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
 ZLS  plan-1  C8   0.020
 ZLS  plan-1  C18  0.020
 ZLS  plan-1  N3   0.020
 ZLS  plan-1  C31  0.020
 ZLS  plan-1  C19  0.020
 ZLS  plan-1  N2   0.020
 ZLS  plan-1  C20  0.020
 ZLS  plan-1  H35  0.020
 ZLS  plan-1  H36  0.020
 ZLS  plan-2  C19  0.020
 ZLS  plan-2  C20  0.020
 ZLS  plan-2  C30  0.020
 ZLS  plan-2  C29  0.020
 ZLS  plan-2  C23  0.020
 ZLS  plan-2  C24  0.020
 ZLS  plan-2  C27  0.020
 ZLS  plan-2  C22  0.020
 ZLS  plan-2  C21  0.020
 ZLS  plan-2  H38  0.020
 ZLS  plan-2  H39  0.020
 ZLS  plan-2  H48  0.020
 ZLS  plan-3  O2   0.020
 ZLS  plan-3  C10  0.020
 ZLS  plan-3  N    0.020
 ZLS  plan-3  C8   0.020
 ZLS  plan-3  H17  0.020
 ZLS  plan-3  C9   0.020

