# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 26 17:33:39 2022
#   Inital geometry file: a 222 line input string
#   Ligand name: (1S,3S,6S,27R)-6-(6,6-dihydroxyoctyl)-32-hydroxy-4-oxo-5,8,18,27,34-pentaazahexacyclo[25.2.2.1~7,10~.1~11,15~.1~14,18~.0~1,3~]tetratriaconta-7,9,11(33),12,14,16,18(32)-heptaen-18-ium (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(O)(O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCCCCCC[n+]4ccc5cc(ccc5c4O)c6[nH]c1nc6)CC3
#
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
 ZL4  ZL4  '(1S,3S,6S,27R)-6-(6,6-dihydroxyoctyl)-32-hydroxy-4-oxo-5,8,18,27,34-pentaazahexacyclo[25.2.2.1~7,10~.1~11,15~.1~14,18~.0~1,3~]tetratriaconta-7,9,11(33),12,14,16,18(32)-heptaen-18-ium (non-preferred name)'  ligand  100  46  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ZL4
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
 ZL4  C25  C  CR66  0   0.281  74.6356  36.3388   4.5378
 ZL4  O2   O  OH1   0  -0.560  75.0318  39.8396   5.2879
 ZL4  O3   O  O     0  -0.489  76.4077  33.0085  -2.0368
 ZL4  C24  C  CR16  0  -0.408  74.8250  35.8149   5.8459
 ZL4  C26  C  CR16  0  -0.385  74.3888  35.5232   3.4261
 ZL4  C23  C  CR16  0   0.026  75.1239  36.6445   6.8620
 ZL4  C22  C  CH2   0  -0.363  75.7774  38.8032   7.8200
 ZL4  C21  C  CH2   0  -0.486  76.9577  38.1650   8.5534
 ZL4  C20  C  CH2   0  -0.453  78.0305  37.5282   7.6734
 ZL4  C19  C  CH2   0  -0.435  78.5661  38.3857   6.5294
 ZL4  C28  C  CR16  0  -0.313  74.1953  37.4869   2.0390
 ZL4  C27  C  CR6   0   0.101  74.1771  36.0763   2.1754
 ZL4  C18  C  CH2   0  -0.416  79.3892  37.5876   5.5165
 ZL4  C17  C  CH2   0  -0.436  78.6124  36.4265   4.9006
 ZL4  C16  C  CH2   0  -0.424  79.2717  35.7995   3.6788
 ZL4  N2   N  NR6   1  -0.504  75.2719  38.0032   6.6793
 ZL4  C15  C  CH2   0  -0.260  78.6501  34.4417   3.3698
 ZL4  C11  C  CH2   0  -0.466  78.9782  31.5661  -1.5874
 ZL4  C12  C  CT    0   0.012  78.9580  32.3373  -0.3222
 ZL4  C13  C  CH2   0  -0.439  79.6972  31.8228   0.8907
 ZL4  C14  C  CH2   0  -0.276  79.0799  32.4044   2.1533
 ZL4  O1   O  OH1   0  -0.671  66.2383  31.1526   0.0908
 ZL4  N1   N  NT    0  -0.422  79.1142  33.8562   2.1257
 ZL4  C10  C  CH1   0  -0.427  77.7444  31.5137  -0.7242
 ZL4  C8   C  CH1   0  -0.153  74.0448  32.1466  -0.8641
 ZL4  C9   C  C     0   0.609  76.4766  32.1383  -1.1789
 ZL4  C4   C  CH2   0  -0.406  69.1474  30.7831  -0.5029
 ZL4  C3   C  CH2   0  -0.513  68.1960  29.7157   0.0242
 ZL4  C2   C  CT    0   0.504  66.7208  29.9104  -0.3498
 ZL4  C1   C  CH2   0  -0.466  65.8459  28.7652   0.1863
 ZL4  C5   C  CH2   0  -0.414  70.5938  30.4798  -0.1317
 ZL4  N    N  NH1   0  -0.672  75.3736  31.6636  -0.5594
 ZL4  C33  C  CH2   0  -0.456  78.9289  33.8465  -0.3295
 ZL4  C32  C  CH2   0  -0.286  78.3800  34.3771   0.9864
 ZL4  C31  C  CR6   0   0.662  74.9969  38.5502   5.4945
 ZL4  C30  C  CR66  0  -0.116  74.6803  37.7377   4.3769
 ZL4  C29  C  CR16  0  -0.233  74.4383  38.3004   3.1063
 ZL4  C35  C  CR5   0   0.305  73.9248  35.2729   0.9983
 ZL4  N3   N  NR15  0  -0.664  74.2391  33.9434   0.8647
 ZL4  C36  C  CR15  0  -0.236  73.3268  35.6026  -0.1959
 ZL4  N4   N  N     0  -0.436  73.2868  34.5285  -1.0237
 ZL4  C34  C  CR5   0   0.469  73.8538  33.5456  -0.3621
 ZL4  O    O  OH1   0  -0.666  66.5641  30.0053  -1.7439
 ZL4  C    C  CH3   0  -0.687  65.7965  28.6383   1.7033
 ZL4  H1   H  HCR6  0   0.295  74.7379  34.7545   6.0340
 ZL4  H2   H  HCR6  0   0.271  74.3492  34.4519   3.5775
 ZL4  H3   H  HCR6  0   0.345  75.2739  36.2923   7.8706
 ZL4  H4   H  HCH2  0   0.272  76.1078  39.7684   7.4474
 ZL4  H5   H  HCH2  0   0.322  74.9479  38.9817   8.5039
 ZL4  H6   H  HCH2  0   0.273  77.3850  38.9723   9.1527
 ZL4  H7   H  HCH2  0   0.263  76.5992  37.4244   9.2707
 ZL4  H8   H  HCH2  0   0.238  77.6411  36.5890   7.2771
 ZL4  H9   H  HCH2  0   0.247  78.8618  37.2364   8.3205
 ZL4  H10  H  HCH2  0   0.233  79.1662  39.2054   6.9342
 ZL4  H11  H  HCH2  0   0.212  77.7482  38.8620   5.9818
 ZL4  H12  H  HCR6  0   0.273  74.0366  37.9310   1.0659
 ZL4  H13  H  HCH2  0   0.214  80.2986  37.2039   5.9906
 ZL4  H14  H  HCH2  0   0.222  79.7215  38.2661   4.7252
 ZL4  H15  H  HCH2  0   0.214  77.6068  36.7657   4.6276
 ZL4  H16  H  HCH2  0   0.216  78.4663  35.6479   5.6553
 ZL4  H17  H  HCH2  0   0.214  80.3434  35.6641   3.8533
 ZL4  H18  H  HCH2  0   0.220  79.1799  36.4771   2.8253
 ZL4  H19  H  HCH2  0   0.189  77.5483  34.5244   3.3879
 ZL4  H20  H  HCH2  0   0.225  78.9100  33.7644   4.1880
 ZL4  H21  H  HCH2  0   0.257  79.5754  30.6641  -1.6445
 ZL4  H22  H  HCH2  0   0.255  78.9040  32.1173  -2.5174
 ZL4  H23  H  HCH2  0   0.234  79.6721  30.7315   0.9345
 ZL4  H24  H  HCH2  0   0.231  80.7487  32.1206   0.8297
 ZL4  H25  H  HCH2  0   0.185  78.0490  32.0206   2.2625
 ZL4  H26  H  HCH2  0   0.235  79.6373  32.0590   3.0271
 ZL4  H27  H  HOH1  0   0.453  66.5618  31.3185   0.9815
 ZL4  H29  H  HCH1  0   0.270  77.6130  30.6057  -0.1441
 ZL4  H30  H  HCH2  0   0.248  73.2381  30.1808  -0.6798
 ZL4  H31  H  HCH2  0   0.234  73.1333  31.1182   0.8016
 ZL4  H32  H  HCH1  0   0.271  73.9128  32.1852  -1.9487
 ZL4  H33  H  HCH2  0   0.226  71.3110  32.5038  -0.1942
 ZL4  H34  H  HCH2  0   0.219  71.4747  31.6458  -1.7126
 ZL4  H35  H  HCH2  0   0.213  68.8719  31.7631  -0.1032
 ZL4  H36  H  HCH2  0   0.215  69.0651  30.8565  -1.5903
 ZL4  H37  H  HCH2  0   0.226  68.5146  28.7321  -0.3391
 ZL4  H38  H  HCH2  0   0.229  68.2878  29.6659   1.1144
 ZL4  H39  H  HCH2  0   0.230  64.8321  28.9156  -0.1965
 ZL4  H40  H  HCH2  0   0.216  66.2028  27.8226  -0.2415
 ZL4  H41  H  HCH2  0   0.212  70.8749  29.5037  -0.5412
 ZL4  H42  H  HCH2  0   0.212  70.6817  30.3894   0.9564
 ZL4  H43  H  HNH1  0   0.406  75.4706  30.9515   0.1478
 ZL4  H44  H  HCH2  0   0.231  79.9543  34.2058  -0.4629
 ZL4  H45  H  HCH2  0   0.241  78.3438  34.2409  -1.1586
 ZL4  H46  H  HCH2  0   0.236  78.4401  35.4678   0.9893
 ZL4  H47  H  HCH2  0   0.187  77.3061  34.1223   1.0615
 ZL4  H48  H  HCR6  0   0.283  74.4595  39.3711   2.9633
 ZL4  H49  H  HNR5  0   0.425  74.7509  33.3778   1.5268
 ZL4  H50  H  HCR5  0   0.267  72.9128  36.5571  -0.4843
 ZL4  H52  H  HOH1  0   0.446  66.8225  29.1656  -2.1387
 ZL4  H53  H  HCH3  0   0.236  65.1096  27.8434   1.9936
 ZL4  H54  H  HCH3  0   0.226  66.7694  28.3947   2.1308
 ZL4  H55  H  HCH3  0   0.220  65.4429  29.5554   2.1764
 ZL4  H28  H  HOH1  0   0.517  75.0824  40.3948   6.0784
 ZL4  C7   C  CH2   0  -0.454  73.0123  31.1759  -0.2854
 ZL4  C6   C  CH2   0  -0.424  71.5734  31.5348  -0.6279

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
 ZL4  O3   C9   double    1.224  0.020  1.224
 ZL4  O    C2   single    1.406  0.020  1.406
 ZL4  C11  C10  single    1.507  0.020  1.507
 ZL4  C11  C12  single    1.482  0.020  1.482
 ZL4  C9   C10  single    1.485  0.020  1.485
 ZL4  C9   N    single    1.351  0.020  1.351
 ZL4  N4   C34  aromatic  1.313  0.020  1.313
 ZL4  N4   C36  aromatic  1.357  0.020  1.357
 ZL4  C8   N    single    1.446  0.020  1.446
 ZL4  C8   C34  single    1.499  0.020  1.499
 ZL4  C8   C7   single    1.531  0.020  1.531
 ZL4  O1   C2   single    1.404  0.020  1.404
 ZL4  C10  C12  single    1.521  0.020  1.521
 ZL4  C6   C7   single    1.522  0.020  1.522
 ZL4  C6   C5   single    1.523  0.020  1.523
 ZL4  C4   C5   single    1.524  0.020  1.524
 ZL4  C4   C3   single    1.524  0.020  1.524
 ZL4  C2   C3   single    1.534  0.020  1.534
 ZL4  C2   C1   single    1.538  0.020  1.538
 ZL4  C33  C12  single    1.510  0.020  1.510
 ZL4  C33  C32  single    1.521  0.020  1.521
 ZL4  C34  N3   aromatic  1.346  0.020  1.346
 ZL4  C12  C13  single    1.511  0.020  1.511
 ZL4  C36  C35  aromatic  1.376  0.020  1.376
 ZL4  C1   C    single    1.523  0.020  1.523
 ZL4  C32  N1   single    1.452  0.020  1.452
 ZL4  N3   C35  aromatic  1.373  0.020  1.373
 ZL4  C13  C14  single    1.521  0.020  1.521
 ZL4  C35  C27  aromatic  1.447  0.020  1.447
 ZL4  C28  C27  aromatic  1.417  0.020  1.417
 ZL4  C28  C29  aromatic  1.364  0.020  1.364
 ZL4  N1   C14  single    1.452  0.020  1.452
 ZL4  N1   C15  single    1.451  0.020  1.451
 ZL4  C27  C26  aromatic  1.384  0.020  1.384
 ZL4  C29  C30  aromatic  1.411  0.020  1.411
 ZL4  C15  C16  single    1.525  0.020  1.525
 ZL4  C26  C25  aromatic  1.401  0.020  1.401
 ZL4  C16  C17  single    1.523  0.020  1.523
 ZL4  C30  C25  aromatic  1.409  0.020  1.409
 ZL4  C30  C31  aromatic  1.418  0.020  1.418
 ZL4  C25  C24  aromatic  1.422  0.020  1.422
 ZL4  C17  C18  single    1.527  0.020  1.527
 ZL4  O2   C31  single    1.306  0.020  1.306
 ZL4  C31  N2   aromatic  1.334  0.020  1.334
 ZL4  C18  C19  single    1.530  0.020  1.530
 ZL4  C24  C23  aromatic  1.345  0.020  1.345
 ZL4  N2   C23  aromatic  1.379  0.020  1.379
 ZL4  N2   C22  single    1.482  0.020  1.482
 ZL4  C19  C20  single    1.527  0.020  1.527
 ZL4  C22  C21  single    1.529  0.020  1.529
 ZL4  C20  C21  single    1.527  0.020  1.527
 ZL4  C24  H1   single    0.930  0.020  1.080
 ZL4  C26  H2   single    0.930  0.020  1.080
 ZL4  C23  H3   single    0.930  0.020  1.080
 ZL4  C22  H4   single    0.970  0.020  1.090
 ZL4  C22  H5   single    0.970  0.020  1.090
 ZL4  C21  H6   single    0.970  0.020  1.090
 ZL4  C21  H7   single    0.970  0.020  1.090
 ZL4  C20  H8   single    0.970  0.020  1.090
 ZL4  C20  H9   single    0.970  0.020  1.090
 ZL4  C19  H10  single    0.970  0.020  1.090
 ZL4  C19  H11  single    0.970  0.020  1.090
 ZL4  C28  H12  single    0.930  0.020  1.080
 ZL4  C18  H13  single    0.970  0.020  1.090
 ZL4  C18  H14  single    0.970  0.020  1.090
 ZL4  C17  H15  single    0.970  0.020  1.090
 ZL4  C17  H16  single    0.970  0.020  1.090
 ZL4  C16  H17  single    0.970  0.020  1.090
 ZL4  C16  H18  single    0.970  0.020  1.090
 ZL4  C15  H19  single    0.970  0.020  1.090
 ZL4  C15  H20  single    0.970  0.020  1.090
 ZL4  C11  H21  single    0.970  0.020  1.090
 ZL4  C11  H22  single    0.970  0.020  1.090
 ZL4  C13  H23  single    0.970  0.020  1.090
 ZL4  C13  H24  single    0.970  0.020  1.090
 ZL4  C14  H25  single    0.970  0.020  1.090
 ZL4  C14  H26  single    0.970  0.020  1.090
 ZL4  O1   H27  single    0.850  0.020  0.980
 ZL4  C10  H29  single    0.970  0.020  1.090
 ZL4  C7   H30  single    0.970  0.020  1.090
 ZL4  C7   H31  single    0.970  0.020  1.090
 ZL4  C8   H32  single    0.970  0.020  1.090
 ZL4  C6   H33  single    0.970  0.020  1.090
 ZL4  C6   H34  single    0.970  0.020  1.090
 ZL4  C4   H35  single    0.970  0.020  1.090
 ZL4  C4   H36  single    0.970  0.020  1.090
 ZL4  C3   H37  single    0.970  0.020  1.090
 ZL4  C3   H38  single    0.970  0.020  1.090
 ZL4  C1   H39  single    0.970  0.020  1.090
 ZL4  C1   H40  single    0.970  0.020  1.090
 ZL4  C5   H41  single    0.970  0.020  1.090
 ZL4  C5   H42  single    0.970  0.020  1.090
 ZL4  N    H43  single    0.860  0.020  1.020
 ZL4  C33  H44  single    0.970  0.020  1.090
 ZL4  C33  H45  single    0.970  0.020  1.090
 ZL4  C32  H46  single    0.970  0.020  1.090
 ZL4  C32  H47  single    0.970  0.020  1.090
 ZL4  C29  H48  single    0.930  0.020  1.080
 ZL4  N3   H49  single    0.860  0.020  1.020
 ZL4  C36  H50  single    0.930  0.020  1.080
 ZL4  O    H52  single    0.850  0.020  0.980
 ZL4  C    H53  single    0.970  0.020  1.090
 ZL4  C    H54  single    0.970  0.020  1.090
 ZL4  C    H55  single    0.970  0.020  1.090
 ZL4  O2   H28  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
 ZL4  C30  C25  C26  119.55  3.000
 ZL4  C30  C25  C24  117.82  3.000
 ZL4  C26  C25  C24  122.62  3.000
 ZL4  H28  O2   C31  116.02  3.000
 ZL4  H1   C24  C23  119.45  3.000
 ZL4  H1   C24  C25  120.73  3.000
 ZL4  C23  C24  C25  119.82  3.000
 ZL4  H2   C26  C27  121.08  3.000
 ZL4  H2   C26  C25  118.14  3.000
 ZL4  C27  C26  C25  120.77  3.000
 ZL4  H3   C23  N2   115.51  3.000
 ZL4  H3   C23  C24  122.38  3.000
 ZL4  N2   C23  C24  122.10  3.000
 ZL4  H5   C22  H4   107.54  3.000
 ZL4  H5   C22  N2   108.16  3.000
 ZL4  H4   C22  N2   108.62  3.000
 ZL4  H5   C22  C21  110.79  3.000
 ZL4  H4   C22  C21  107.50  3.000
 ZL4  N2   C22  C21  114.02  3.000
 ZL4  H7   C21  H6   105.62  3.000
 ZL4  H7   C21  C20  109.06  3.000
 ZL4  H6   C21  C20  110.46  3.000
 ZL4  H7   C21  C22  110.17  3.000
 ZL4  H6   C21  C22  104.86  3.000
 ZL4  C20  C21  C22  116.11  3.000
 ZL4  H9   C20  H8   104.86  3.000
 ZL4  H9   C20  C19  109.07  3.000
 ZL4  H8   C20  C19  109.66  3.000
 ZL4  H9   C20  C21  107.73  3.000
 ZL4  H8   C20  C21  108.51  3.000
 ZL4  C19  C20  C21  116.37  3.000
 ZL4  H11  C19  H10  105.63  3.000
 ZL4  H11  C19  C18  107.35  3.000
 ZL4  H10  C19  C18  109.93  3.000
 ZL4  H11  C19  C20  110.94  3.000
 ZL4  H10  C19  C20  109.64  3.000
 ZL4  C18  C19  C20  113.07  3.000
 ZL4  H12  C28  C29  119.03  3.000
 ZL4  H12  C28  C27  119.57  3.000
 ZL4  C29  C28  C27  121.38  3.000
 ZL4  C35  C27  C28  118.46  3.000
 ZL4  C28  C27  C26  118.86  3.000
 ZL4  C35  C27  C26  122.68  3.000
 ZL4  H14  C18  H13  106.15  3.000
 ZL4  H14  C18  C17  109.53  3.000
 ZL4  H13  C18  C17  109.32  3.000
 ZL4  H14  C18  C19  108.59  3.000
 ZL4  H13  C18  C19  110.06  3.000
 ZL4  C17  C18  C19  112.96  3.000
 ZL4  H16  C17  H15  105.64  3.000
 ZL4  H16  C17  C16  108.55  3.000
 ZL4  H15  C17  C16  108.95  3.000
 ZL4  H16  C17  C18  109.32  3.000
 ZL4  H15  C17  C18  109.39  3.000
 ZL4  C16  C17  C18  114.61  3.000
 ZL4  H18  C16  H17  106.46  3.000
 ZL4  H18  C16  C15  111.06  3.000
 ZL4  H17  C16  C15  108.75  3.000
 ZL4  H18  C16  C17  109.55  3.000
 ZL4  H17  C16  C17  110.30  3.000
 ZL4  C15  C16  C17  110.65  3.000
 ZL4  C31  N2   C22  122.18  3.000
 ZL4  C22  N2   C23  117.81  3.000
 ZL4  C31  N2   C23  119.98  3.000
 ZL4  H20  C15  H19  105.73  3.000
 ZL4  H20  C15  N1   108.39  3.000
 ZL4  H19  C15  N1   111.29  3.000
 ZL4  H20  C15  C16  107.64  3.000
 ZL4  H19  C15  C16  109.66  3.000
 ZL4  N1   C15  C16  113.74  3.000
 ZL4  H22  C11  H21  114.59  3.000
 ZL4  H22  C11  C10  116.95  3.000
 ZL4  H21  C11  C10  116.91  3.000
 ZL4  H22  C11  C12  117.85  3.000
 ZL4  H21  C11  C12  119.07  3.000
 ZL4  C10  C11  C12   61.17  3.000
 ZL4  C33  C12  C10  121.66  3.000
 ZL4  C33  C12  C13  110.72  3.000
 ZL4  C10  C12  C13  114.73  3.000
 ZL4  C13  C12  C11  120.10  3.000
 ZL4  C33  C12  C11  121.09  3.000
 ZL4  C10  C12  C11   60.22  3.000
 ZL4  H24  C13  H23  107.22  3.000
 ZL4  H24  C13  C14  109.39  3.000
 ZL4  H23  C13  C14  109.84  3.000
 ZL4  H24  C13  C12  109.43  3.000
 ZL4  H23  C13  C12  111.17  3.000
 ZL4  C14  C13  C12  109.73  3.000
 ZL4  H26  C14  H25  106.68  3.000
 ZL4  H26  C14  N1   108.61  3.000
 ZL4  H25  C14  N1   111.77  3.000
 ZL4  H26  C14  C13  109.63  3.000
 ZL4  H25  C14  C13  109.13  3.000
 ZL4  N1   C14  C13  110.91  3.000
 ZL4  H27  O1   C2   109.13  3.000
 ZL4  C32  N1   C14  111.20  3.000
 ZL4  C14  N1   C15  112.30  3.000
 ZL4  C32  N1   C15  111.48  3.000
 ZL4  H29  C10  C9   114.34  3.000
 ZL4  H29  C10  C12  114.10  3.000
 ZL4  C9   C10  C12  122.31  3.000
 ZL4  H29  C10  C11  115.75  3.000
 ZL4  C12  C10  C11   58.61  3.000
 ZL4  C9   C10  C11  120.61  3.000
 ZL4  H32  C8   C34  106.50  3.000
 ZL4  H32  C8   N    109.38  3.000
 ZL4  C34  C8   N    110.99  3.000
 ZL4  H32  C8   C7   108.42  3.000
 ZL4  C34  C8   C7   112.29  3.000
 ZL4  N    C8   C7   109.16  3.000
 ZL4  N    C9   C10  114.14  3.000
 ZL4  N    C9   O3   121.68  3.000
 ZL4  C10  C9   O3   124.18  3.000
 ZL4  H36  C4   H35  106.53  3.000
 ZL4  H36  C4   C5   109.10  3.000
 ZL4  H35  C4   C5   109.18  3.000
 ZL4  H36  C4   C3   110.13  3.000
 ZL4  H35  C4   C3   110.12  3.000
 ZL4  C5   C4   C3   111.65  3.000
 ZL4  H38  C3   H37  105.36  3.000
 ZL4  H38  C3   C2   109.21  3.000
 ZL4  H37  C3   C2   108.22  3.000
 ZL4  H38  C3   C4   108.89  3.000
 ZL4  H37  C3   C4   109.42  3.000
 ZL4  C2   C3   C4   115.28  3.000
 ZL4  O    C2   C1   109.42  3.000
 ZL4  C1   C2   C3   111.57  3.000
 ZL4  O    C2   C3   110.94  3.000
 ZL4  C1   C2   O1   110.74  3.000
 ZL4  C3   C2   O1   111.49  3.000
 ZL4  O    C2   O1   102.31  3.000
 ZL4  H40  C1   H39  106.48  3.000
 ZL4  H40  C1   C    109.14  3.000
 ZL4  H39  C1   C    109.26  3.000
 ZL4  H40  C1   C2   108.63  3.000
 ZL4  H39  C1   C2   107.63  3.000
 ZL4  C    C1   C2   115.32  3.000
 ZL4  H42  C5   H41  106.10  3.000
 ZL4  H42  C5   C4   109.55  3.000
 ZL4  H41  C5   C4   109.27  3.000
 ZL4  H42  C5   C6   109.22  3.000
 ZL4  H41  C5   C6   109.30  3.000
 ZL4  C4   C5   C6   113.16  3.000
 ZL4  H43  N    C9   119.41  3.000
 ZL4  H43  N    C8   118.17  3.000
 ZL4  C9   N    C8   122.42  3.000
 ZL4  H45  C33  H44  106.96  3.000
 ZL4  H45  C33  C32  109.79  3.000
 ZL4  H44  C33  C32  109.20  3.000
 ZL4  H45  C33  C12  112.10  3.000
 ZL4  H44  C33  C12  108.10  3.000
 ZL4  C32  C33  C12  110.58  3.000
 ZL4  H47  C32  H46  106.46  3.000
 ZL4  H47  C32  C33  109.18  3.000
 ZL4  H46  C32  C33  109.31  3.000
 ZL4  H47  C32  N1   110.79  3.000
 ZL4  H46  C32  N1   109.17  3.000
 ZL4  C33  C32  N1   111.78  3.000
 ZL4  C30  C31  N2   120.75  3.000
 ZL4  N2   C31  O2   122.67  3.000
 ZL4  C30  C31  O2   116.55  3.000
 ZL4  C29  C30  C31  121.32  3.000
 ZL4  C31  C30  C25  119.09  3.000
 ZL4  C29  C30  C25  119.57  3.000
 ZL4  H48  C29  C30  120.74  3.000
 ZL4  H48  C29  C28  119.41  3.000
 ZL4  C30  C29  C28  119.83  3.000
 ZL4  C36  C35  N3   104.31  3.000
 ZL4  N3   C35  C27  125.23  3.000
 ZL4  C36  C35  C27  130.45  3.000
 ZL4  H49  N3   C34  125.24  3.000
 ZL4  H49  N3   C35  126.48  3.000
 ZL4  C34  N3   C35  108.02  3.000
 ZL4  H50  C36  N4   121.71  3.000
 ZL4  H50  C36  C35  127.62  3.000
 ZL4  N4   C36  C35  110.66  3.000
 ZL4  C34  N4   C36  105.81  3.000
 ZL4  N4   C34  N3   111.19  3.000
 ZL4  N3   C34  C8   123.01  3.000
 ZL4  N4   C34  C8   125.79  3.000
 ZL4  H52  O    C2   108.52  3.000
 ZL4  H55  C    H54  107.88  3.000
 ZL4  H55  C    H53  107.06  3.000
 ZL4  H54  C    H53  107.16  3.000
 ZL4  H55  C    C1   111.86  3.000
 ZL4  H54  C    C1   112.35  3.000
 ZL4  H53  C    C1   110.27  3.000
 ZL4  H31  C7   H30  106.68  3.000
 ZL4  H31  C7   C6   109.89  3.000
 ZL4  H30  C7   C6   109.18  3.000
 ZL4  H31  C7   C8   109.52  3.000
 ZL4  H30  C7   C8   107.54  3.000
 ZL4  C6   C7   C8   113.77  3.000
 ZL4  H34  C6   H33  106.35  3.000
 ZL4  H34  C6   C5   109.58  3.000
 ZL4  H33  C6   C5   109.29  3.000
 ZL4  H34  C6   C7   109.39  3.000
 ZL4  H33  C6   C7   110.28  3.000
 ZL4  C5   C6   C7   111.80  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
 ZL4  CONST_01  C35  C27  C26  C25   180.00   0.0  0
 ZL4  CONST_02  C28  C27  C26  C25     0.00   0.0  0
 ZL4  CONST_03  C28  C29  C30  C25     0.00   0.0  0
 ZL4  CONST_04  N2   C31  C30  C25     0.00   0.0  0
 ZL4  CONST_05  N2   C23  C24  C25     0.00   0.0  0
 ZL4  CONST_06  C27  C26  C25  C24   180.00   0.0  0
 ZL4  CONST_07  C29  C30  C25  C24   180.00   0.0  0
 ZL4  CONST_08  C31  C30  C25  C24     0.00   0.0  0
 ZL4  CONST_09  C31  N2   C23  C24     0.00   0.0  0
 ZL4  CONST_12  C29  C28  C27  C26     0.00   0.0  0
 ZL4  CONST_13  C29  C30  C25  C26     0.00   0.0  0
 ZL4  CONST_14  C31  C30  C25  C26   180.00   0.0  0
 ZL4  CONST_15  C23  C24  C25  C26   180.00   0.0  0
 ZL4  CONST_16  C30  C25  C24  C23     0.00   0.0  0
 ZL4  CONST_17  C30  C31  N2   C23     0.00   0.0  0
 ZL4  CONST_20  C31  C30  C29  C28   180.00   0.0  0
 ZL4  CONST_21  N4   C36  C35  C27   180.00   0.0  0
 ZL4  CONST_22  C34  N3   C35  C27   180.00   0.0  0
 ZL4  CONST_23  C30  C29  C28  C27     0.00   0.0  0
 ZL4  CONST_24  C30  C25  C26  C27     0.00   0.0  0
 ZL4  CONST_25  C29  C30  C31  N2    180.00   0.0  0
 ZL4  CONST_26  C35  C27  C28  C29   180.00   0.0  0
 ZL4  CONST_27  C34  N4   C36  C35     0.00   0.0  0
 ZL4  CONST_28  N4   C34  N3   C35     0.00   0.0  0
 ZL4  CONST_29  C36  N4   C34  N3      0.00   0.0  0
 ZL4  CONST_30  N4   C36  C35  N3      0.00   0.0  0
 ZL4  CONST_31  C34  N3   C35  C36     0.00   0.0  0
 ZL4  CONST_32  C8   N    C9   C10   180.00   0.0  0
 ZL4  CONST_33  O2   C31  C30  C25   180.00   0.0  0
 ZL4  CONST_34  C29  C30  C31  O2      0.00   0.0  0
 ZL4  CONST_35  C23  N2   C31  O2    180.00   0.0  0
 ZL4  CONST_36  C22  N2   C31  O2      0.00   0.0  0
 ZL4  CONST_37  C8   N    C9   O3      0.00   0.0  0
 ZL4  CONST_38  H48  C29  C30  C25   180.00   0.0  0
 ZL4  CONST_39  H3   C23  C24  C25   180.00   0.0  0
 ZL4  CONST_40  H2   C26  C25  C24     0.00   0.0  0
 ZL4  CONST_41  H12  C28  C27  C26   180.00   0.0  0
 ZL4  CONST_42  H1   C24  C25  C26     0.00   0.0  0
 ZL4  CONST_43  H50  C36  C35  C27     0.00   0.0  0
 ZL4  CONST_44  H49  N3   C35  C27     0.00   0.0  0
 ZL4  CONST_45  H43  N    C9   C10     0.00   0.0  0
 ZL4  Var_01    C21  C22  N2   C23    43.92  30.0  1
 ZL4  Var_02    C19  C20  C21  C22    49.88  30.0  1
 ZL4  Var_03    C18  C19  C20  C21  -167.03  30.0  1
 ZL4  Var_04    C17  C18  C19  C20    57.42  30.0  1
 ZL4  Var_05    N2   C22  C21  C20    42.14  30.0  1
 ZL4  Var_06    C16  C17  C18  C19   167.14  30.0  1
 ZL4  Var_07    C15  C16  C17  C18   164.40  30.0  1
 ZL4  Var_08    N1   C15  C16  C17   172.94  30.0  1
 ZL4  Var_09    C32  N1   C15  C16   -83.14  30.0  1
 ZL4  Var_10    C33  C32  N1   C15   175.77  30.0  1
 ZL4  Var_11    C13  C14  N1   C15  -174.49  30.0  1
 ZL4  Var_12    N    C9   C10  C11   159.39  30.0  1
 ZL4  Var_13    C33  C12  C10  C11   110.25  30.0  1
 ZL4  Var_14    C32  C33  C12  C11   158.03  30.0  1
 ZL4  Var_15    C14  C13  C12  C11  -156.00  30.0  1
 ZL4  Var_16    N1   C32  C33  C12    54.67  30.0  1
 ZL4  Var_17    N1   C14  C13  C12   -58.10  30.0  1
 ZL4  Var_18    C5   C6   C7   C8    175.20  30.0  1
 ZL4  Var_19    C4   C3   C2   O1    -57.41  30.0  3
 ZL4  Var_20    C    C1   C2   O1    -61.64  30.0  3
 ZL4  Var_21    C4   C5   C6   C7   -177.90  30.0  3
 ZL4  Var_22    C3   C4   C5   C6   -179.32  30.0  1
 ZL4  Var_23    C5   C4   C3   C2   -177.71  30.0  1
 ZL4  Var_24    H53  C    C1   C2    176.60  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
 ZL4  chir_02  C8   N    C34  C7   positiv
 ZL4  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
 ZL4  plan-1  C27  0.020
 ZL4  plan-1  C8   0.020
 ZL4  plan-1  C35  0.020
 ZL4  plan-1  N3   0.020
 ZL4  plan-1  C36  0.020
 ZL4  plan-1  N4   0.020
 ZL4  plan-1  C34  0.020
 ZL4  plan-1  H49  0.020
 ZL4  plan-1  H50  0.020
 ZL4  plan-2  C25  0.020
 ZL4  plan-2  O2   0.020
 ZL4  plan-2  C24  0.020
 ZL4  plan-2  C26  0.020
 ZL4  plan-2  C23  0.020
 ZL4  plan-2  C22  0.020
 ZL4  plan-2  C28  0.020
 ZL4  plan-2  C27  0.020
 ZL4  plan-2  N2   0.020
 ZL4  plan-2  C31  0.020
 ZL4  plan-2  C30  0.020
 ZL4  plan-2  C29  0.020
 ZL4  plan-2  C35  0.020
 ZL4  plan-2  H1   0.020
 ZL4  plan-2  H2   0.020
 ZL4  plan-2  H3   0.020
 ZL4  plan-2  H12  0.020
 ZL4  plan-2  H48  0.020
 ZL4  plan-3  O3   0.020
 ZL4  plan-3  C10  0.020
 ZL4  plan-3  C8   0.020
 ZL4  plan-3  C9   0.020
 ZL4  plan-3  N    0.020
 ZL4  plan-3  H43  0.020

