# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 01:26:21 2022
#   Inital geometry file: a 179 line input string
#   Ligand name: (5~{S},8~{R})-~{N},~{N}-dimethyl-8-[[(2~{S})-1-[4-(methylamino)-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)CCC(=O)N1CCC[C@H]1C(=O)N[C@@H]2COC(=O)c3ccccc3CSC[C@@H](NC2=O)C(=O)N(C)C
#
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
 8ZL  8ZL  "(5S,8R)-N,N-dimethyl-8-[[(2S)-1-[4-(methylamino)-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide"
  ligand  74  39  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8ZL
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
 8ZL  N1   N  NT    0  -0.468  -2.2349   1.5592  -23.9006
 8ZL  C7   C  CH2   0  -0.474  -0.7886   0.0954  -25.0267
 8ZL  C8   C  CH1   0  -0.176  -1.8590   1.1666  -25.2535
 8ZL  N2   N  NH1   0  -0.654  -3.2941   1.2232  -27.2044
 8ZL  C9   C  C     0   0.541  -3.0617   0.6242  -26.0210
 8ZL  C5   C  CH2   0  -0.277  -1.3715   0.9627  -22.8826
 8ZL  C6   C  CH2   0  -0.479  -0.1710   0.4926  -23.6912
 8ZL  N3   N  NH1   0  -0.658  -5.7898   2.1958  -26.5547
 8ZL  C4   C  C     0   0.590  -3.2012   2.4614  -23.7065
 8ZL  C3   C  CH2   0  -0.584  -3.5281   2.8925  -22.2990
 8ZL  O3   O  O2    0  -0.468  -4.0677   2.7628  -29.4413
 8ZL  C2   C  CH2   0  -0.562  -2.7983   4.1944  -21.9347
 8ZL  N4   N  NT    0  -0.444  -7.3309   1.3337  -24.1806
 8ZL  O6   O  O     0  -0.491  -7.1349   3.5446  -23.7866
 8ZL  C25  C  CH3   0  -0.529  -7.3475   1.0044  -22.7696
 8ZL  C24  C  CH3   0  -0.535  -7.4834   0.1943  -25.0614
 8ZL  C21  C  CH1   0  -0.233  -6.9753   2.8660  -26.0825
 8ZL  C20  C  CH2   0  -0.569  -6.9137   4.3705  -26.3537
 8ZL  S    S  S2    0  -0.004  -6.5188   4.7770  -28.0779
 8ZL  C19  C  CH2   0  -0.665  -4.7230   5.0872  -27.9537
 8ZL  C18  C  CR6   0   0.142  -4.2397   5.6491  -29.2616
 8ZL  C17  C  CR16  0  -0.287  -4.1074   7.0365  -29.3196
 8ZL  C16  C  CR16  0  -0.226  -3.7037   7.6921  -30.4703
 8ZL  C15  C  CR16  0  -0.252  -3.4335   6.9602  -31.6160
 8ZL  C14  C  CR16  0  -0.243  -3.5769   5.5856  -31.5893
 8ZL  C13  C  CR6   0  -0.104  -3.9734   4.9119  -30.4303
 8ZL  C12  C  C     0   0.571  -4.0677   3.4306  -30.5849
 8ZL  C11  C  CH2   0  -0.203  -4.1239   1.3342  -29.4857
 8ZL  C22  C  C     0   0.564  -5.7669   1.4128  -27.6384
 8ZL  C10  C  CH1   0  -0.222  -4.3935   0.8714  -28.0659
 8ZL  O2   O  O     0  -0.460  -3.7332  -0.2976  -25.5923
 8ZL  O    O  O     0  -0.492  -2.1982   5.6814  -23.7248
 8ZL  N    N  NH1   0  -0.611  -4.2772   5.8553  -22.8899
 8ZL  C    C  CH3   0  -0.523  -4.6934   6.8842  -23.8116
 8ZL  H1   H  HCH2  0   0.253  -1.2513  -0.8900  -24.9463
 8ZL  H2   H  HCH2  0   0.268  -0.0718   0.0659  -25.8453
 8ZL  H3   H  HCH1  0   0.283  -1.4279   2.0263  -25.7770
 8ZL  H4   H  HNH1  0   0.417  -2.7448   2.0350  -27.4430
 8ZL  H5   H  HCH2  0   0.266  -1.0970   1.6889  -22.1191
 8ZL  H6   H  HCH2  0   0.253  -1.8743   0.1242  -22.3938
 8ZL  H7   H  HCH2  0   0.262   0.3548  -0.3288  -23.2070
 8ZL  H8   H  HCH2  0   0.248   0.5360   1.3132  -23.8263
 8ZL  H9   H  HNH1  0   0.453  -4.9279   2.4102  -26.0619
 8ZL  H10  H  HCH2  0   0.284  -4.6070   3.0448  -22.2491
 8ZL  H11  H  HCH2  0   0.281  -3.2820   2.1287  -21.5619
 8ZL  H12  H  HCH2  0   0.269  -1.7226   4.0226  -21.8875
 8ZL  H13  H  HCH2  0   0.280  -3.1233   4.4992  -20.9376
 8ZL  H14  H  HCH3  0   0.260  -7.0618   1.8610  -22.1691
 8ZL  H15  H  HCH3  0   0.242  -8.3414   0.6746  -22.4605
 8ZL  H16  H  HCH3  0   0.242  -6.6443   0.1931  -22.5748
 8ZL  H17  H  HCH3  0   0.255  -8.1959  -0.4973  -24.6125
 8ZL  H18  H  HCH3  0   0.256  -7.8811   0.4732  -26.0320
 8ZL  H19  H  HCH3  0   0.242  -6.5394  -0.3338  -25.2057
 8ZL  H20  H  HCH1  0   0.295  -7.8292   2.4595  -26.6275
 8ZL  H21  H  HCH2  0   0.286  -6.1774   4.8567  -25.7141
 8ZL  H22  H  HCH2  0   0.289  -7.8798   4.8231  -26.1307
 8ZL  H23  H  HCH2  0   0.290  -4.2018   4.1844  -27.6573
 8ZL  H24  H  HCH2  0   0.299  -4.5682   5.8320  -27.1727
 8ZL  H25  H  HCR6  0   0.264  -4.3258   7.6153  -28.4307
 8ZL  H26  H  HCR6  0   0.267  -3.6022   8.7694  -30.4691
 8ZL  H27  H  HCR6  0   0.265  -3.1139   7.4534  -32.5240
 8ZL  H28  H  HCR6  0   0.267  -3.3690   5.0169  -32.4849
 8ZL  H29  H  HCH2  0   0.271  -4.9213   0.9919  -30.1436
 8ZL  H30  H  HCH2  0   0.275  -3.1749   0.9333  -29.8478
 8ZL  H31  H  HCH1  0   0.310  -4.4874  -0.2176  -28.0983
 8ZL  H32  H  HNH1  0   0.403  -4.9478   5.5161  -22.2207
 8ZL  H33  H  HCH3  0   0.247  -5.7320   7.1302  -23.6094
 8ZL  H34  H  HCH3  0   0.239  -4.0984   7.7915  -23.7013
 8ZL  H35  H  HCH3  0   0.242  -4.6170   6.5524  -24.8482
 8ZL  O5   O  O     0  -0.487  -6.7489   1.1066  -28.2966
 8ZL  O4   O  O     0  -0.432  -4.1109   2.8828  -31.6583
 8ZL  O1   O  O     0  -0.520  -3.7996   2.9654  -24.6584
 8ZL  C23  C  C     0   0.589  -7.1604   2.6091  -24.5755
 8ZL  C1   C  C     0   0.516  -3.0524   5.3098  -22.9321

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
 8ZL  C14  C15  aromatic  1.382  0.020  1.382
 8ZL  C14  C13  single    1.398  0.020  1.398
 8ZL  C15  C16  aromatic  1.386  0.020  1.386
 8ZL  O4   C12  double    1.206  0.020  1.206
 8ZL  C12  C13  single    1.492  0.020  1.492
 8ZL  C12  O3   single    1.324  0.020  1.324
 8ZL  C13  C18  aromatic  1.407  0.020  1.407
 8ZL  C16  C17  aromatic  1.385  0.020  1.385
 8ZL  O3   C11  single    1.430  0.020  1.430
 8ZL  C11  C10  single    1.518  0.020  1.518
 8ZL  C17  C18  single    1.395  0.020  1.395
 8ZL  C18  C19  single    1.503  0.020  1.503
 8ZL  O5   C22  double    1.221  0.020  1.221
 8ZL  C10  C22  single    1.537  0.020  1.537
 8ZL  C10  N2   single    1.440  0.020  1.440
 8ZL  C19  S    single    1.827  0.020  1.827
 8ZL  S    C20  single    1.815  0.020  1.815
 8ZL  C22  N3   single    1.337  0.020  1.337
 8ZL  N2   C9   single    1.347  0.020  1.347
 8ZL  N3   C21  single    1.441  0.020  1.441
 8ZL  C20  C21  single    1.530  0.020  1.530
 8ZL  C21  C23  single    1.540  0.020  1.540
 8ZL  C9   O2   double    1.218  0.020  1.218
 8ZL  C9   C8   single    1.526  0.020  1.526
 8ZL  C8   C7   single    1.531  0.020  1.531
 8ZL  C8   N1   single    1.458  0.020  1.458
 8ZL  C24  N4   single    1.448  0.020  1.448
 8ZL  C7   C6   single    1.524  0.020  1.524
 8ZL  C23  N4   single    1.346  0.020  1.346
 8ZL  C23  O6   double    1.224  0.020  1.224
 8ZL  N4   C25  single    1.449  0.020  1.449
 8ZL  O    C1   double    1.223  0.020  1.223
 8ZL  O1   C4   double    1.232  0.020  1.232
 8ZL  N1   C4   single    1.336  0.020  1.336
 8ZL  N1   C5   single    1.462  0.020  1.462
 8ZL  C6   C5   single    1.522  0.020  1.522
 8ZL  C4   C3   single    1.508  0.020  1.508
 8ZL  C1   C2   single    1.518  0.020  1.518
 8ZL  C1   N    single    1.341  0.020  1.341
 8ZL  C2   C3   single    1.536  0.020  1.536
 8ZL  C    N    single    1.443  0.020  1.443
 8ZL  C7   H1   single    0.970  0.020  1.090
 8ZL  C7   H2   single    0.970  0.020  1.090
 8ZL  C8   H3   single    0.970  0.020  1.090
 8ZL  N2   H4   single    0.860  0.020  1.020
 8ZL  C5   H5   single    0.970  0.020  1.090
 8ZL  C5   H6   single    0.970  0.020  1.090
 8ZL  C6   H7   single    0.970  0.020  1.090
 8ZL  C6   H8   single    0.970  0.020  1.090
 8ZL  N3   H9   single    0.860  0.020  1.020
 8ZL  C3   H10  single    0.970  0.020  1.090
 8ZL  C3   H11  single    0.970  0.020  1.090
 8ZL  C2   H12  single    0.970  0.020  1.090
 8ZL  C2   H13  single    0.970  0.020  1.090
 8ZL  C25  H14  single    0.970  0.020  1.090
 8ZL  C25  H15  single    0.970  0.020  1.090
 8ZL  C25  H16  single    0.970  0.020  1.090
 8ZL  C24  H17  single    0.970  0.020  1.090
 8ZL  C24  H18  single    0.970  0.020  1.090
 8ZL  C24  H19  single    0.970  0.020  1.090
 8ZL  C21  H20  single    0.970  0.020  1.090
 8ZL  C20  H21  single    0.970  0.020  1.090
 8ZL  C20  H22  single    0.970  0.020  1.090
 8ZL  C19  H23  single    0.970  0.020  1.090
 8ZL  C19  H24  single    0.970  0.020  1.090
 8ZL  C17  H25  single    0.930  0.020  1.080
 8ZL  C16  H26  single    0.930  0.020  1.080
 8ZL  C15  H27  single    0.930  0.020  1.080
 8ZL  C14  H28  single    0.930  0.020  1.080
 8ZL  C11  H29  single    0.970  0.020  1.090
 8ZL  C11  H30  single    0.970  0.020  1.090
 8ZL  C10  H31  single    0.970  0.020  1.090
 8ZL  N    H32  single    0.860  0.020  1.020
 8ZL  C    H33  single    0.970  0.020  1.090
 8ZL  C    H34  single    0.970  0.020  1.090
 8ZL  C    H35  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
 8ZL  C4   N1   C5   126.96  3.000
 8ZL  C5   N1   C8   112.59  3.000
 8ZL  C4   N1   C8   120.20  3.000
 8ZL  H2   C7   H1   108.06  3.000
 8ZL  H2   C7   C6   113.53  3.000
 8ZL  H1   C7   C6   110.03  3.000
 8ZL  H2   C7   C8   111.59  3.000
 8ZL  H1   C7   C8   110.25  3.000
 8ZL  C6   C7   C8   103.34  3.000
 8ZL  H3   C8   C9   110.42  3.000
 8ZL  H3   C8   C7   110.17  3.000
 8ZL  C9   C8   C7   112.13  3.000
 8ZL  H3   C8   N1   109.49  3.000
 8ZL  C7   C8   N1   103.36  3.000
 8ZL  C9   C8   N1   111.05  3.000
 8ZL  H4   N2   C10  118.08  3.000
 8ZL  H4   N2   C9   118.15  3.000
 8ZL  C10  N2   C9   123.28  3.000
 8ZL  O2   C9   N2   123.41  3.000
 8ZL  O2   C9   C8   121.75  3.000
 8ZL  N2   C9   C8   114.82  3.000
 8ZL  H6   C5   H5   108.30  3.000
 8ZL  H6   C5   C6   111.31  3.000
 8ZL  H5   C5   C6   112.32  3.000
 8ZL  H6   C5   N1   110.66  3.000
 8ZL  H5   C5   N1   111.41  3.000
 8ZL  C6   C5   N1   102.82  3.000
 8ZL  H8   C6   H7   108.02  3.000
 8ZL  H8   C6   C5   110.15  3.000
 8ZL  H7   C6   C5   112.19  3.000
 8ZL  H8   C6   C7   110.48  3.000
 8ZL  H7   C6   C7   112.88  3.000
 8ZL  C5   C6   C7   103.09  3.000
 8ZL  H9   N3   C22  120.15  3.000
 8ZL  H9   N3   C21  116.16  3.000
 8ZL  C22  N3   C21  123.50  3.000
 8ZL  C3   C4   O1   119.93  3.000
 8ZL  C3   C4   N1   119.04  3.000
 8ZL  O1   C4   N1   121.01  3.000
 8ZL  H11  C3   H10  106.87  3.000
 8ZL  H11  C3   C2   109.05  3.000
 8ZL  H10  C3   C2   109.92  3.000
 8ZL  H11  C3   C4   112.46  3.000
 8ZL  H10  C3   C4   107.28  3.000
 8ZL  C2   C3   C4   111.14  3.000
 8ZL  C11  O3   C12  118.48  3.000
 8ZL  H13  C2   H12  107.33  3.000
 8ZL  H13  C2   C3   108.16  3.000
 8ZL  H12  C2   C3   110.21  3.000
 8ZL  H13  C2   C1   110.18  3.000
 8ZL  H12  C2   C1   108.03  3.000
 8ZL  C3   C2   C1   112.80  3.000
 8ZL  C24  N4   C25  114.35  3.000
 8ZL  C25  N4   C23  120.16  3.000
 8ZL  C24  N4   C23  125.48  3.000
 8ZL  H16  C25  H15  108.15  3.000
 8ZL  H16  C25  H14  108.58  3.000
 8ZL  H15  C25  H14  108.76  3.000
 8ZL  H16  C25  N4   109.60  3.000
 8ZL  H15  C25  N4   110.78  3.000
 8ZL  H14  C25  N4   110.90  3.000
 8ZL  H19  C24  H18  108.85  3.000
 8ZL  H19  C24  H17  108.24  3.000
 8ZL  H18  C24  H17  106.97  3.000
 8ZL  H19  C24  N4   111.72  3.000
 8ZL  H18  C24  N4   112.36  3.000
 8ZL  H17  C24  N4   108.52  3.000
 8ZL  H20  C21  C20  108.00  3.000
 8ZL  H20  C21  C23  109.42  3.000
 8ZL  C20  C21  C23  110.02  3.000
 8ZL  H20  C21  N3   107.86  3.000
 8ZL  C23  C21  N3   110.00  3.000
 8ZL  C20  C21  N3   111.47  3.000
 8ZL  H22  C20  H21  107.07  3.000
 8ZL  H22  C20  S    107.12  3.000
 8ZL  H21  C20  S    108.10  3.000
 8ZL  H22  C20  C21  109.66  3.000
 8ZL  H21  C20  C21  111.21  3.000
 8ZL  S    C20  C21  113.42  3.000
 8ZL  C19  S    C20  100.80  3.000
 8ZL  H24  C19  H23  107.76  3.000
 8ZL  H24  C19  C18  108.80  3.000
 8ZL  H23  C19  C18  113.24  3.000
 8ZL  H24  C19  S    107.72  3.000
 8ZL  H23  C19  S    110.48  3.000
 8ZL  C18  C19  S    108.68  3.000
 8ZL  C13  C18  C17  117.94  3.000
 8ZL  C17  C18  C19  116.00  3.000
 8ZL  C13  C18  C19  125.99  3.000
 8ZL  H25  C17  C16  119.20  3.000
 8ZL  H25  C17  C18  118.58  3.000
 8ZL  C16  C17  C18  122.22  3.000
 8ZL  H26  C16  C15  120.56  3.000
 8ZL  H26  C16  C17  119.86  3.000
 8ZL  C15  C16  C17  119.59  3.000
 8ZL  H27  C15  C14  120.02  3.000
 8ZL  H27  C15  C16  120.71  3.000
 8ZL  C14  C15  C16  119.27  3.000
 8ZL  H28  C14  C13  119.20  3.000
 8ZL  H28  C14  C15  119.15  3.000
 8ZL  C13  C14  C15  121.65  3.000
 8ZL  C12  C13  C14  114.23  3.000
 8ZL  C12  C13  C18  126.44  3.000
 8ZL  C14  C13  C18  119.32  3.000
 8ZL  C13  C12  O3   114.28  3.000
 8ZL  O3   C12  O4   122.66  3.000
 8ZL  C13  C12  O4   123.05  3.000
 8ZL  H30  C11  H29  108.70  3.000
 8ZL  H30  C11  C10  110.65  3.000
 8ZL  H29  C11  C10  109.84  3.000
 8ZL  H30  C11  O3   110.05  3.000
 8ZL  H29  C11  O3   111.19  3.000
 8ZL  C10  C11  O3   106.41  3.000
 8ZL  C10  C22  N3   116.55  3.000
 8ZL  N3   C22  O5   124.74  3.000
 8ZL  C10  C22  O5   118.71  3.000
 8ZL  H31  C10  C22  106.40  3.000
 8ZL  H31  C10  C11  106.93  3.000
 8ZL  C22  C10  C11  108.16  3.000
 8ZL  H31  C10  N2   109.06  3.000
 8ZL  C22  C10  N2   115.45  3.000
 8ZL  C11  C10  N2   110.46  3.000
 8ZL  H32  N    C    118.23  3.000
 8ZL  H32  N    C1   119.50  3.000
 8ZL  C    N    C1   122.23  3.000
 8ZL  H35  C    H34  108.11  3.000
 8ZL  H35  C    H33  108.22  3.000
 8ZL  H34  C    H33  108.33  3.000
 8ZL  H35  C    N    111.70  3.000
 8ZL  H34  C    N    111.80  3.000
 8ZL  H33  C    N    108.57  3.000
 8ZL  C21  C23  O6   120.05  3.000
 8ZL  O6   C23  N4   122.53  3.000
 8ZL  C21  C23  N4   117.41  3.000
 8ZL  N    C1   O    122.31  3.000
 8ZL  N    C1   C2   115.53  3.000
 8ZL  O    C1   C2   122.16  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
 8ZL  CONST_01  C15  C14  C13  C18     0.00   0.0  0
 8ZL  CONST_02  C15  C16  C17  C18     0.00   0.0  0
 8ZL  CONST_03  C14  C15  C16  C17     0.00   0.0  0
 8ZL  CONST_04  C14  C13  C18  C17     0.00   0.0  0
 8ZL  CONST_05  C13  C14  C15  C16     0.00   0.0  0
 8ZL  CONST_06  C13  C18  C17  C16     0.00   0.0  0
 8ZL  CONST_07  C10  C22  N3   C21   180.00   0.0  0
 8ZL  CONST_08  C21  N3   C22  O5      0.00   0.0  0
 8ZL  CONST_09  H25  C17  C18  C19     0.00   0.0  0
 8ZL  CONST_10  H28  C14  C13  C18   180.00   0.0  0
 8ZL  CONST_11  H26  C16  C17  C18   180.00   0.0  0
 8ZL  CONST_12  H27  C15  C16  C17   180.00   0.0  0
 8ZL  CONST_13  H28  C14  C15  C16   180.00   0.0  0
 8ZL  CONST_14  H25  C17  C16  C15   180.00   0.0  0
 8ZL  CONST_15  H26  C16  C15  C14   180.00   0.0  0
 8ZL  CONST_16  H27  C15  C14  C13   180.00   0.0  0
 8ZL  CONST_17  H25  C17  C18  C13   180.00   0.0  0
 8ZL  CONST_18  H28  C14  C13  C12     0.00   0.0  0
 8ZL  CONST_19  H9   N3   C22  C10     0.00   0.0  0
 8ZL  CONST_20  C10  N2   C9   C8    180.00   0.0  0
 8ZL  CONST_21  O1   C4   N1   C8      0.00   0.0  0
 8ZL  CONST_22  C3   C4   N1   C8    180.00   0.0  0
 8ZL  CONST_23  C5   N1   C4   O1    180.00   0.0  0
 8ZL  CONST_24  C3   C4   N1   C5      0.00   0.0  0
 8ZL  CONST_25  H9   N3   C22  O5    180.00   0.0  0
 8ZL  CONST_26  C21  C23  N4   C25   180.00   0.0  0
 8ZL  CONST_27  C21  C23  N4   C24     0.00   0.0  0
 8ZL  CONST_28  O2   C9   N2   C10     0.00   0.0  0
 8ZL  CONST_29  H4   N2   C9   C8      0.00   0.0  0
 8ZL  CONST_30  C    N    C1   C2    180.00   0.0  0
 8ZL  CONST_31  C24  N4   C23  O6    180.00   0.0  0
 8ZL  CONST_32  C25  N4   C23  O6      0.00   0.0  0
 8ZL  CONST_33  C    N    C1   O       0.00   0.0  0
 8ZL  CONST_34  H32  N    C1   C2      0.00   0.0  0
 8ZL  CONST_35  H4   N2   C9   O2    180.00   0.0  0
 8ZL  CONST_36  H32  N    C1   O     180.00   0.0  0
 8ZL  Var_01    C7   C6   C5   N1    -33.35  30.0  1
 8ZL  Var_02    C5   C6   C7   C8     38.56  30.0  1
 8ZL  Var_03    C6   C5   N1   C8     16.15  30.0  1
 8ZL  Var_04    C14  C13  C12  O3    161.91  30.0  1
 8ZL  Var_05    C18  C13  C12  O3    -18.05  30.0  1
 8ZL  Var_06    C19  S    C20  C21   -97.65  30.0  1
 8ZL  Var_07    C18  C19  S    C20  -171.45  30.0  1
 8ZL  Var_08    C13  C18  C19  S     -78.89  30.0  1
 8ZL  Var_09    C17  C18  C19  S      98.03  30.0  1
 8ZL  Var_10    C11  O3   C12  C13  -178.59  30.0  1
 8ZL  Var_11    C10  C11  O3   C12  -168.77  30.0  1
 8ZL  Var_12    C4   N1   C5   C6   -158.09  30.0  1
 8ZL  Var_13    C14  C13  C12  O4    -16.54  30.0  1
 8ZL  Var_14    C18  C13  C12  O4    163.50  30.0  1
 8ZL  Var_15    C11  O3   C12  O4     -0.12  30.0  1
 8ZL  Var_16    H7   C6   C5   N1   -155.08  30.0  1
 8ZL  Var_17    H8   C6   C5   N1     84.56  30.0  1
 8ZL  Var_18    H5   C5   C6   C7   -153.22  30.0  1
 8ZL  Var_19    H6   C5   C6   C7     85.15  30.0  1
 8ZL  Var_20    H7   C6   C7   C8    159.82  30.0  1
 8ZL  Var_21    H8   C6   C7   C8    -79.11  30.0  1
 8ZL  Var_22    H5   C5   N1   C8    136.65  30.0  1
 8ZL  Var_23    H6   C5   N1   C8   -102.80  30.0  1
 8ZL  Var_24    H1   C7   C6   C5    -79.15  30.0  1
 8ZL  Var_25    H2   C7   C6   C5    159.61  30.0  1
 8ZL  Var_26    H23  C19  S    C20    63.73  30.0  1
 8ZL  Var_27    H24  C19  S    C20   -53.72  30.0  1
 8ZL  Var_28    H21  C20  S    C19    26.15  30.0  1
 8ZL  Var_29    H22  C20  S    C19   141.22  30.0  1
 8ZL  Var_30    H23  C19  C18  C17  -138.80  30.0  1
 8ZL  Var_31    H24  C19  C18  C17   -19.00  30.0  1
 8ZL  Var_32    H23  C19  C18  C13    44.28  30.0  1
 8ZL  Var_33    H24  C19  C18  C13   164.08  30.0  1
 8ZL  Var_34    H29  C11  O3   C12   -49.19  30.0  1
 8ZL  Var_35    H30  C11  O3   C12    71.31  30.0  1
 8ZL  Var_36    H5   C5   N1   C4    -37.60  30.0  1
 8ZL  Var_37    H6   C5   N1   C4     82.95  30.0  1
 8ZL  Var_38    C2   C3   C4   N1     96.20  30.0  3
 8ZL  Var_39    H10  C3   C4   N1   -143.61  30.0  3
 8ZL  Var_40    H11  C3   C4   N1    -26.38  30.0  3
 8ZL  Var_41    C2   C3   C4   O1    -81.99  30.0  3
 8ZL  Var_42    C4   C3   C2   C1     53.90  30.0  3
 8ZL  Var_43    O    C1   C2   C3   -107.08  30.0  1
 8ZL  Var_44    N    C1   C2   C3     72.60  30.0  1
 8ZL  Var_45    H10  C3   C4   O1     38.20  30.0  3
 8ZL  Var_46    H11  C3   C4   O1    155.43  30.0  3
 8ZL  Var_47    H10  C3   C2   C1    -64.71  30.0  3
 8ZL  Var_48    H11  C3   C2   C1    178.43  30.0  3
 8ZL  Var_49    H33  C    N    C1    177.41  30.0  3
 8ZL  Var_50    H34  C    N    C1    -63.15  30.0  3
 8ZL  Var_51    H35  C    N    C1     58.15  30.0  3
 8ZL  Var_52    H12  C2   C3   C4    -66.93  30.0  1
 8ZL  Var_53    H13  C2   C3   C4    176.02  30.0  1
 8ZL  Var_54    H17  C24  N4   C23  -143.50  30.0  3
 8ZL  Var_55    H18  C24  N4   C23   -25.43  30.0  3
 8ZL  Var_56    H19  C24  N4   C23    97.25  30.0  3
 8ZL  Var_57    H14  C25  N4   C23    -8.60  30.0  3
 8ZL  Var_58    H15  C25  N4   C23   112.26  30.0  3
 8ZL  Var_59    H16  C25  N4   C23  -128.47  30.0  3
 8ZL  Var_60    H17  C24  N4   C25    37.67  30.0  3
 8ZL  Var_61    H18  C24  N4   C25   155.74  30.0  3
 8ZL  Var_62    H19  C24  N4   C25   -81.58  30.0  3
 8ZL  Var_63    H14  C25  N4   C24   170.30  30.0  3
 8ZL  Var_64    H15  C25  N4   C24   -68.84  30.0  3
 8ZL  Var_65    H16  C25  N4   C24    50.43  30.0  3
 8ZL  Var_66    H12  C2   C1   O      14.98  30.0  3
 8ZL  Var_67    H13  C2   C1   O     131.94  30.0  3
 8ZL  Var_68    H12  C2   C1   N    -165.34  30.0  3
 8ZL  Var_69    H13  C2   C1   N     -48.37  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
 8ZL  chir_01  C8   C9  C7   N1   positiv
 8ZL  chir_02  C21  N3  C20  C23  positiv
 8ZL  chir_03  C10  N2  C22  C11  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
 8ZL  plan-1  C19  0.020
 8ZL  plan-1  C18  0.020
 8ZL  plan-1  C17  0.020
 8ZL  plan-1  C16  0.020
 8ZL  plan-1  C15  0.020
 8ZL  plan-1  C14  0.020
 8ZL  plan-1  C13  0.020
 8ZL  plan-1  C12  0.020
 8ZL  plan-1  H25  0.020
 8ZL  plan-1  H26  0.020
 8ZL  plan-1  H27  0.020
 8ZL  plan-1  H28  0.020
 8ZL  plan-2  O3   0.020
 8ZL  plan-2  C13  0.020
 8ZL  plan-2  C12  0.020
 8ZL  plan-2  O4   0.020
 8ZL  plan-3  C8   0.020
 8ZL  plan-3  N2   0.020
 8ZL  plan-3  C9   0.020
 8ZL  plan-3  C10  0.020
 8ZL  plan-3  O2   0.020
 8ZL  plan-3  H4   0.020
 8ZL  plan-4  N1   0.020
 8ZL  plan-4  C8   0.020
 8ZL  plan-4  C5   0.020
 8ZL  plan-4  C4   0.020
 8ZL  plan-4  C3   0.020
 8ZL  plan-4  O1   0.020
 8ZL  plan-5  N3   0.020
 8ZL  plan-5  C21  0.020
 8ZL  plan-5  C22  0.020
 8ZL  plan-5  C10  0.020
 8ZL  plan-5  H9   0.020
 8ZL  plan-5  O5   0.020
 8ZL  plan-6  N4   0.020
 8ZL  plan-6  O6   0.020
 8ZL  plan-6  C25  0.020
 8ZL  plan-6  C24  0.020
 8ZL  plan-6  C21  0.020
 8ZL  plan-6  C23  0.020
 8ZL  plan-7  C2   0.020
 8ZL  plan-7  O    0.020
 8ZL  plan-7  N    0.020
 8ZL  plan-7  C    0.020
 8ZL  plan-7  H32  0.020
 8ZL  plan-7  C1   0.020

