# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 12:31:31 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3
#
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
 FZV  FZV  'tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate'  ligand  74  37  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FZV
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
 FZV  C01  C  CH3   0  -0.672   4.4086   3.7221  -1.7187
 FZV  C02  C  CT    0   0.191   5.0978   3.2285  -0.4514
 FZV  C03  C  CH3   0  -0.665   6.4955   2.6941  -0.7398
 FZV  C04  C  CH3   0  -0.659   5.1781   4.3639   0.5624
 FZV  C06  C  C     0   0.774   3.9793   1.0606  -0.3102
 FZV  C09  C  CH1   0  -0.090   2.9385  -1.0626   0.3688
 FZV  C10  C  CH2   0  -0.554   1.4981  -1.3342   0.7851
 FZV  C12  C  CH1   0  -0.506  -1.2020  -1.0324   0.2136
 FZV  C13  C  CH2   0  -0.496  -1.4372  -2.2165  -0.7331
 FZV  C14  C  CR6   0   0.120  -2.7276  -2.9208  -0.4156
 FZV  C15  C  CR16  0  -0.308  -2.7967  -3.8211   0.6463
 FZV  C16  C  CR16  0  -0.239  -3.9962  -4.4316   0.9836
 FZV  C17  C  CR16  0  -0.272  -5.1492  -4.1487   0.2614
 FZV  C18  C  CR16  0  -0.233  -5.0916  -3.2540  -0.7982
 FZV  C19  C  CR16  0  -0.297  -3.8888  -2.6456  -1.1321
 FZV  C20  C  C     0   0.594  -2.2681   0.0285   0.0041
 FZV  C23  C  CH2   0  -0.285  -4.2761   1.0717   0.9288
 FZV  C24  C  CH2   0  -0.526  -5.4833   0.4468   0.2212
 FZV  C25  C  CR6   0   0.034  -6.6176   1.4233   0.1345
 FZV  C26  C  CR16  0  -0.191  -6.7106   2.3444  -0.9034
 FZV  C27  C  CR16  0  -0.317  -7.7565   3.2530  -0.9178
 FZV  C28  C  CR16  0  -0.075  -8.6807   3.2132   0.1156
 FZV  C30  C  CR16  0  -0.101  -7.6034   1.4775   1.1160
 FZV  C31  C  CH2   0  -0.505   3.8988  -1.9873   1.1357
 FZV  C32  C  CR6   0   0.141   5.3292  -1.7488   0.7470
 FZV  C33  C  CR16  0  -0.310   6.1297  -0.8655   1.4662
 FZV  C34  C  CR16  0  -0.231   7.4333  -0.6012   1.0672
 FZV  C35  C  CR16  0  -0.269   7.9564  -1.2202  -0.0592
 FZV  C36  C  CR16  0  -0.242   7.1687  -2.1079  -0.7816
 FZV  C37  C  CR16  0  -0.297   5.8662  -2.3662  -0.3803
 FZV  N08  N  NH1   0  -0.653   3.2619   0.3281   0.5747
 FZV  N22  N  NH1   0  -0.620  -3.1463   0.1742   1.0031
 FZV  N29  N  N     0  -0.401  -8.6101   2.3426   1.1158
 FZV  O05  O  O2    0  -0.505   4.2967   2.2342   0.2364
 FZV  O07  O  O     0  -0.508   4.2539   0.7055  -1.4363
 FZV  O21  O  O     0  -0.489  -2.2942   0.6888  -1.0249
 FZV  S11  S  S2    0   0.024   0.3899  -0.2033  -0.1049
 FZV  H1   H  HCH3  0   0.234   3.3825   4.0317  -1.5124
 FZV  H2   H  HCH3  0   0.232   4.9456   4.5934  -2.0956
 FZV  H3   H  HCH3  0   0.246   4.3938   2.9718  -2.5055
 FZV  H4   H  HCH3  0   0.229   7.1138   3.5034  -1.1314
 FZV  H5   H  HCH3  0   0.234   6.9683   2.3233   0.1709
 FZV  H6   H  HCH3  0   0.246   6.4905   1.8887  -1.4702
 FZV  H7   H  HCH3  0   0.236   4.1875   4.7506   0.8064
 FZV  H8   H  HCH3  0   0.236   5.6578   4.0383   1.4867
 FZV  H9   H  HCH3  0   0.229   5.7660   5.1853   0.1535
 FZV  H10  H  HCH1  0   0.271   3.0340  -1.2669  -0.6983
 FZV  H11  H  HCH2  0   0.277   1.2470  -2.3679   0.5426
 FZV  H12  H  HCH2  0   0.271   1.3726  -1.2015   1.8627
 FZV  H13  H  HCH1  0   0.298  -1.1985  -1.3842   1.2490
 FZV  H14  H  HCH2  0   0.263  -1.4379  -1.8520  -1.7614
 FZV  H15  H  HCH2  0   0.267  -0.5993  -2.9103  -0.6407
 FZV  H16  H  HCR6  0   0.248  -1.9011  -4.0506   1.2134
 FZV  H17  H  HCR6  0   0.255  -4.0306  -5.1311   1.8089
 FZV  H18  H  HCR6  0   0.254  -6.0854  -4.6256   0.5219
 FZV  H19  H  HCR6  0   0.253  -5.9843  -3.0281  -1.3676
 FZV  H20  H  HCR6  0   0.248  -3.8548  -1.9434  -1.9571
 FZV  H21  H  HCH2  0   0.252  -3.9709   1.9822   0.4126
 FZV  H22  H  HCH2  0   0.263  -4.5461   1.3533   1.9468
 FZV  H23  H  HCH2  0   0.258  -5.1859   0.1288  -0.7798
 FZV  H24  H  HCH2  0   0.253  -5.7926  -0.4509   0.7603
 FZV  H25  H  HCR6  0   0.266  -5.9739   2.3465  -1.6984
 FZV  H26  H  HCR6  0   0.270  -7.8586   3.9774  -1.7141
 FZV  H27  H  HCR6  0   0.262  -9.5120   3.9091   0.1339
 FZV  H28  H  HCR6  0   0.256  -7.5749   0.7747   1.9439
 FZV  H29  H  HCH2  0   0.249   3.7642  -1.8307   2.2099
 FZV  H30  H  HCH2  0   0.256   3.6175  -3.0228   0.9284
 FZV  H31  H  HCR6  0   0.243   5.7332  -0.3807   2.3507
 FZV  H32  H  HCR6  0   0.249   8.0406   0.0906   1.6368
 FZV  H33  H  HCR6  0   0.250   8.9732  -1.0168  -0.3697
 FZV  H34  H  HCR6  0   0.250   7.5700  -2.5999  -1.6586
 FZV  H35  H  HCR6  0   0.242   5.2546  -3.0561  -0.9508
 FZV  H36  H  HNH1  0   0.391   3.1638   0.6911   1.5112
 FZV  H37  H  HNH1  0   0.403  -3.1007  -0.4562   1.7870

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
 FZV  C36  C35  aromatic  1.389  0.020  1.389
 FZV  C36  C37  aromatic  1.387  0.020  1.387
 FZV  C03  C02  single    1.524  0.020  1.524
 FZV  C35  C34  aromatic  1.388  0.020  1.388
 FZV  C28  C27  aromatic  1.387  0.020  1.387
 FZV  C28  N29  aromatic  1.328  0.020  1.328
 FZV  C37  C32  aromatic  1.393  0.020  1.393
 FZV  C27  C26  aromatic  1.386  0.020  1.386
 FZV  C04  C02  single    1.524  0.020  1.524
 FZV  C02  C01  single    1.525  0.020  1.525
 FZV  C02  O05  single    1.450  0.020  1.450
 FZV  N29  C30  aromatic  1.327  0.020  1.327
 FZV  C34  C33  aromatic  1.389  0.020  1.389
 FZV  C32  C33  aromatic  1.392  0.020  1.392
 FZV  C32  C31  single    1.501  0.020  1.501
 FZV  O05  C06  single    1.333  0.020  1.333
 FZV  N08  C06  single    1.354  0.020  1.354
 FZV  N08  C09  single    1.443  0.020  1.443
 FZV  C26  C25  aromatic  1.391  0.020  1.391
 FZV  C06  O07  double    1.212  0.020  1.212
 FZV  C30  C25  aromatic  1.392  0.020  1.392
 FZV  C25  C24  single    1.499  0.020  1.499
 FZV  C31  C09  single    1.538  0.020  1.538
 FZV  C09  C10  single    1.524  0.020  1.524
 FZV  C16  C15  aromatic  1.388  0.020  1.388
 FZV  C16  C17  aromatic  1.390  0.020  1.390
 FZV  C15  C14  aromatic  1.394  0.020  1.394
 FZV  N22  C23  single    1.445  0.020  1.445
 FZV  N22  C20  single    1.338  0.020  1.338
 FZV  C24  C23  single    1.533  0.020  1.533
 FZV  C10  S11  single    1.816  0.020  1.816
 FZV  C12  C20  single    1.519  0.020  1.519
 FZV  C12  S11  single    1.823  0.020  1.823
 FZV  C12  C13  single    1.534  0.020  1.534
 FZV  C20  O21  double    1.223  0.020  1.223
 FZV  C17  C18  aromatic  1.388  0.020  1.388
 FZV  C14  C13  single    1.504  0.020  1.504
 FZV  C14  C19  aromatic  1.392  0.020  1.392
 FZV  C18  C19  aromatic  1.389  0.020  1.389
 FZV  C01  H1   single    0.970  0.020  1.090
 FZV  C01  H2   single    0.970  0.020  1.090
 FZV  C01  H3   single    0.970  0.020  1.090
 FZV  C03  H4   single    0.970  0.020  1.090
 FZV  C03  H5   single    0.970  0.020  1.090
 FZV  C03  H6   single    0.970  0.020  1.090
 FZV  C04  H7   single    0.970  0.020  1.090
 FZV  C04  H8   single    0.970  0.020  1.090
 FZV  C04  H9   single    0.970  0.020  1.090
 FZV  C09  H10  single    0.970  0.020  1.090
 FZV  C10  H11  single    0.970  0.020  1.090
 FZV  C10  H12  single    0.970  0.020  1.090
 FZV  C12  H13  single    0.970  0.020  1.090
 FZV  C13  H14  single    0.970  0.020  1.090
 FZV  C13  H15  single    0.970  0.020  1.090
 FZV  C15  H16  single    0.930  0.020  1.080
 FZV  C16  H17  single    0.930  0.020  1.080
 FZV  C17  H18  single    0.930  0.020  1.080
 FZV  C18  H19  single    0.930  0.020  1.080
 FZV  C19  H20  single    0.930  0.020  1.080
 FZV  C23  H21  single    0.970  0.020  1.090
 FZV  C23  H22  single    0.970  0.020  1.090
 FZV  C24  H23  single    0.970  0.020  1.090
 FZV  C24  H24  single    0.970  0.020  1.090
 FZV  C26  H25  single    0.930  0.020  1.080
 FZV  C27  H26  single    0.930  0.020  1.080
 FZV  C28  H27  single    0.930  0.020  1.080
 FZV  C30  H28  single    0.930  0.020  1.080
 FZV  C31  H29  single    0.970  0.020  1.090
 FZV  C31  H30  single    0.970  0.020  1.090
 FZV  C33  H31  single    0.930  0.020  1.080
 FZV  C34  H32  single    0.930  0.020  1.080
 FZV  C35  H33  single    0.930  0.020  1.080
 FZV  C36  H34  single    0.930  0.020  1.080
 FZV  C37  H35  single    0.930  0.020  1.080
 FZV  N08  H36  single    0.860  0.020  1.020
 FZV  N22  H37  single    0.860  0.020  1.020

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
 FZV  H3   C01  H2   107.93  3.000
 FZV  H3   C01  H1   108.65  3.000
 FZV  H2   C01  H1   107.55  3.000
 FZV  H3   C01  C02  112.60  3.000
 FZV  H2   C01  C02  108.86  3.000
 FZV  H1   C01  C02  111.08  3.000
 FZV  O05  C02  C04  102.96  3.000
 FZV  O05  C02  C03  110.85  3.000
 FZV  C04  C02  C03  109.80  3.000
 FZV  O05  C02  C01  111.49  3.000
 FZV  C04  C02  C01  109.61  3.000
 FZV  C03  C02  C01  111.77  3.000
 FZV  H6   C03  H5   108.11  3.000
 FZV  H6   C03  H4   108.11  3.000
 FZV  H5   C03  H4   107.83  3.000
 FZV  H6   C03  C02  112.50  3.000
 FZV  H5   C03  C02  111.02  3.000
 FZV  H4   C03  C02  109.12  3.000
 FZV  H9   C04  H8   107.79  3.000
 FZV  H9   C04  H7   107.85  3.000
 FZV  H8   C04  H7   108.39  3.000
 FZV  H9   C04  C02  109.89  3.000
 FZV  H8   C04  C02  111.37  3.000
 FZV  H7   C04  C02  111.40  3.000
 FZV  O07  C06  O05  125.79  3.000
 FZV  O07  C06  N08  124.65  3.000
 FZV  O05  C06  N08  109.54  3.000
 FZV  H10  C09  N08  107.50  3.000
 FZV  H10  C09  C31  108.70  3.000
 FZV  N08  C09  C31  111.62  3.000
 FZV  H10  C09  C10  108.47  3.000
 FZV  C31  C09  C10  110.29  3.000
 FZV  N08  C09  C10  110.17  3.000
 FZV  H12  C10  H11  107.92  3.000
 FZV  H12  C10  S11  109.72  3.000
 FZV  H11  C10  S11  109.91  3.000
 FZV  H12  C10  C09  110.88  3.000
 FZV  H11  C10  C09  109.02  3.000
 FZV  S11  C10  C09  109.38  3.000
 FZV  H13  C12  S11  108.00  3.000
 FZV  H13  C12  C20  110.95  3.000
 FZV  S11  C12  C20  105.73  3.000
 FZV  H13  C12  C13  109.67  3.000
 FZV  S11  C12  C13  112.15  3.000
 FZV  C20  C12  C13  110.27  3.000
 FZV  H15  C13  H14  107.01  3.000
 FZV  H15  C13  C14  110.06  3.000
 FZV  H14  C13  C14  110.79  3.000
 FZV  H15  C13  C12  108.70  3.000
 FZV  H14  C13  C12  108.90  3.000
 FZV  C14  C13  C12  111.26  3.000
 FZV  C19  C14  C15  118.59  3.000
 FZV  C19  C14  C13  120.96  3.000
 FZV  C15  C14  C13  120.38  3.000
 FZV  H16  C15  C16  119.58  3.000
 FZV  H16  C15  C14  119.61  3.000
 FZV  C16  C15  C14  120.81  3.000
 FZV  H17  C16  C17  120.09  3.000
 FZV  H17  C16  C15  119.81  3.000
 FZV  C17  C16  C15  120.09  3.000
 FZV  H18  C17  C18  120.23  3.000
 FZV  H18  C17  C16  120.19  3.000
 FZV  C18  C17  C16  119.57  3.000
 FZV  H19  C18  C19  119.76  3.000
 FZV  H19  C18  C17  120.12  3.000
 FZV  C19  C18  C17  120.12  3.000
 FZV  H20  C19  C18  119.60  3.000
 FZV  H20  C19  C14  119.59  3.000
 FZV  C18  C19  C14  120.81  3.000
 FZV  O21  C20  N22  123.74  3.000
 FZV  O21  C20  C12  120.55  3.000
 FZV  N22  C20  C12  115.71  3.000
 FZV  H22  C23  H21  107.20  3.000
 FZV  H22  C23  N22  107.83  3.000
 FZV  H21  C23  N22  108.92  3.000
 FZV  H22  C23  C24  109.96  3.000
 FZV  H21  C23  C24  110.03  3.000
 FZV  N22  C23  C24  112.73  3.000
 FZV  H24  C24  H23  106.88  3.000
 FZV  H24  C24  C25  110.47  3.000
 FZV  H23  C24  C25  110.05  3.000
 FZV  H24  C24  C23  109.29  3.000
 FZV  H23  C24  C23  109.12  3.000
 FZV  C25  C24  C23  110.92  3.000
 FZV  C30  C25  C26  116.94  3.000
 FZV  C30  C25  C24  121.36  3.000
 FZV  C26  C25  C24  121.68  3.000
 FZV  H25  C26  C27  120.28  3.000
 FZV  H25  C26  C25  120.21  3.000
 FZV  C27  C26  C25  119.51  3.000
 FZV  H26  C27  C28  120.33  3.000
 FZV  H26  C27  C26  121.21  3.000
 FZV  C28  C27  C26  118.45  3.000
 FZV  H27  C28  N29  116.67  3.000
 FZV  H27  C28  C27  120.33  3.000
 FZV  N29  C28  C27  123.00  3.000
 FZV  H28  C30  N29  116.21  3.000
 FZV  H28  C30  C25  119.57  3.000
 FZV  N29  C30  C25  124.22  3.000
 FZV  H30  C31  H29  106.87  3.000
 FZV  H30  C31  C32  110.29  3.000
 FZV  H29  C31  C32  110.41  3.000
 FZV  H30  C31  C09  108.32  3.000
 FZV  H29  C31  C09  109.07  3.000
 FZV  C32  C31  C09  111.73  3.000
 FZV  C37  C32  C33  118.53  3.000
 FZV  C33  C32  C31  120.99  3.000
 FZV  C37  C32  C31  120.42  3.000
 FZV  H31  C33  C34  119.53  3.000
 FZV  H31  C33  C32  119.67  3.000
 FZV  C34  C33  C32  120.80  3.000
 FZV  H32  C34  C35  120.04  3.000
 FZV  H32  C34  C33  119.81  3.000
 FZV  C35  C34  C33  120.15  3.000
 FZV  H33  C35  C36  120.24  3.000
 FZV  H33  C35  C34  120.21  3.000
 FZV  C36  C35  C34  119.56  3.000
 FZV  H34  C36  C37  119.85  3.000
 FZV  H34  C36  C35  120.09  3.000
 FZV  C37  C36  C35  120.06  3.000
 FZV  H35  C37  C36  119.73  3.000
 FZV  H35  C37  C32  119.37  3.000
 FZV  C36  C37  C32  120.90  3.000
 FZV  H36  N08  C09  117.23  3.000
 FZV  H36  N08  C06  117.60  3.000
 FZV  C09  N08  C06  123.15  3.000
 FZV  H37  N22  C23  117.66  3.000
 FZV  H37  N22  C20  118.91  3.000
 FZV  C23  N22  C20  122.85  3.000
 FZV  C30  N29  C28  117.89  3.000
 FZV  C06  O05  C02  122.73  3.000
 FZV  C12  S11  C10   99.44  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
 FZV  CONST_01  C17  C16  C15  C14     0.00   0.0  0
 FZV  CONST_02  C17  C18  C19  C14     0.00   0.0  0
 FZV  CONST_03  C18  C17  C16  C15     0.00   0.0  0
 FZV  CONST_04  C18  C19  C14  C15     0.00   0.0  0
 FZV  CONST_05  C19  C14  C15  C16     0.00   0.0  0
 FZV  CONST_06  C19  C18  C17  C16     0.00   0.0  0
 FZV  CONST_07  C28  C27  C26  C25     0.00   0.0  0
 FZV  CONST_08  C28  N29  C30  C25     0.00   0.0  0
 FZV  CONST_09  N29  C28  C27  C26     0.00   0.0  0
 FZV  CONST_10  N29  C30  C25  C26     0.00   0.0  0
 FZV  CONST_11  C30  N29  C28  C27     0.00   0.0  0
 FZV  CONST_12  C30  C25  C26  C27     0.00   0.0  0
 FZV  CONST_13  C35  C36  C37  C32     0.00   0.0  0
 FZV  CONST_14  C35  C34  C33  C32     0.00   0.0  0
 FZV  CONST_15  C36  C35  C34  C33     0.00   0.0  0
 FZV  CONST_16  C36  C37  C32  C33     0.00   0.0  0
 FZV  CONST_17  C37  C36  C35  C34     0.00   0.0  0
 FZV  CONST_18  C37  C32  C33  C34     0.00   0.0  0
 FZV  CONST_19  C16  C15  C14  C13   180.00   0.0  0
 FZV  CONST_20  C18  C19  C14  C13   180.00   0.0  0
 FZV  CONST_21  C27  C26  C25  C24   180.00   0.0  0
 FZV  CONST_22  N29  C30  C25  C24   180.00   0.0  0
 FZV  CONST_23  C36  C37  C32  C31   180.00   0.0  0
 FZV  CONST_24  C34  C33  C32  C31   180.00   0.0  0
 FZV  CONST_25  H17  C16  C15  C14   180.00   0.0  0
 FZV  CONST_26  H19  C18  C19  C14   180.00   0.0  0
 FZV  CONST_27  H18  C17  C16  C15   180.00   0.0  0
 FZV  CONST_28  H20  C19  C14  C15   180.00   0.0  0
 FZV  CONST_29  H16  C15  C16  C17   180.00   0.0  0
 FZV  CONST_30  H26  C27  C26  C25   180.00   0.0  0
 FZV  CONST_31  H27  C28  C27  C26   180.00   0.0  0
 FZV  CONST_32  H28  C30  C25  C26   180.00   0.0  0
 FZV  CONST_33  H25  C26  C27  C28   180.00   0.0  0
 FZV  CONST_34  H34  C36  C37  C32   180.00   0.0  0
 FZV  CONST_35  H32  C34  C33  C32   180.00   0.0  0
 FZV  CONST_36  H33  C35  C34  C33   180.00   0.0  0
 FZV  CONST_37  H35  C37  C32  C33   180.00   0.0  0
 FZV  CONST_38  H31  C33  C34  C35   180.00   0.0  0
 FZV  CONST_39  C23  N22  C20  C12   180.00   0.0  0
 FZV  CONST_40  O21  C20  N22  C23     0.00   0.0  0
 FZV  CONST_41  H37  N22  C20  C12     0.00   0.0  0
 FZV  Var_01    C37  C32  C31  C09   -83.99  30.0  3
 FZV  Var_02    C15  C14  C13  C12   -79.43  30.0  2
 FZV  Var_03    C26  C25  C24  C23    85.65  30.0  2
 FZV  Var_04    N22  C23  C24  C25  -178.49  30.0  3
 FZV  Var_05    N08  C06  O05  C02   178.22  30.0  3
 FZV  Var_06    O05  C06  N08  C09  -170.33  30.0  2
 FZV  Var_07    C24  C23  N22  C20    83.95  30.0  3
 FZV  Var_08    H4   C03  C02  C01    62.60  30.0  3
 FZV  Var_09    H7   C04  C02  C01    58.23  30.0  3
 FZV  Var_10    H1   C01  C02  C03   175.70  30.0  3
 FZV  Var_11    H11  C10  S11  C12    45.60  30.0  1

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
 FZV  chir_01  C09  N08  C31  C10  negativ
 FZV  chir_02  C12  S11  C13  C20  positiv

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
 FZV  plan-1  C13  0.020
 FZV  plan-1  C14  0.020
 FZV  plan-1  C15  0.020
 FZV  plan-1  C16  0.020
 FZV  plan-1  C17  0.020
 FZV  plan-1  C18  0.020
 FZV  plan-1  C19  0.020
 FZV  plan-1  H16  0.020
 FZV  plan-1  H17  0.020
 FZV  plan-1  H18  0.020
 FZV  plan-1  H19  0.020
 FZV  plan-1  H20  0.020
 FZV  plan-2  C24  0.020
 FZV  plan-2  C25  0.020
 FZV  plan-2  C26  0.020
 FZV  plan-2  C27  0.020
 FZV  plan-2  C28  0.020
 FZV  plan-2  C30  0.020
 FZV  plan-2  N29  0.020
 FZV  plan-2  H25  0.020
 FZV  plan-2  H26  0.020
 FZV  plan-2  H27  0.020
 FZV  plan-2  H28  0.020
 FZV  plan-3  C31  0.020
 FZV  plan-3  C32  0.020
 FZV  plan-3  C33  0.020
 FZV  plan-3  C34  0.020
 FZV  plan-3  C35  0.020
 FZV  plan-3  C36  0.020
 FZV  plan-3  C37  0.020
 FZV  plan-3  H31  0.020
 FZV  plan-3  H32  0.020
 FZV  plan-3  H33  0.020
 FZV  plan-3  H34  0.020
 FZV  plan-3  H35  0.020
 FZV  plan-4  C12  0.020
 FZV  plan-4  C20  0.020
 FZV  plan-4  C23  0.020
 FZV  plan-4  N22  0.020
 FZV  plan-4  O21  0.020
 FZV  plan-4  H37  0.020
 FZV  plan-5  C06  0.020
 FZV  plan-5  N08  0.020
 FZV  plan-5  O05  0.020
 FZV  plan-5  O07  0.020

