# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 00:07:34 2020
#   Inital geometry file: a 179 line input string
#   Ligand name: 5-chloro-N~2~-{5-methyl-4-(1-methylpiperidin-4-yl)-2-[(propan-2-yl)oxy]phenyl}-N~4~-{1-methyl-3-[(propan-2-yl)sulfonyl]-1H-pyrazol-4-yl}pyrimidine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Oc1cc(C2CCN(C)CC2)c(C)cc1Nc3ncc(Cl)c(Nc4cn(C)nc4[S](=O)(=O)C(C)C)n3
#
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
 CZ4  CZ4  5-chloro-N~2~-{5-methyl-4-(1-methylpiperidin-4-yl)-2-[(propan-2-yl)oxy]phenyl}-N~4~-{1-methyl-3-[(propan-2-yl)sulfonyl]-1H-pyrazol-4-yl}pyrimidine-2,4-diamine  ligand  77  39  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CZ4
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
 CZ4  C1   C   CR6   0   0.252   2.3461   0.7606  -0.0297
 CZ4  C2   C   CR16  0  -0.362   2.9605   2.0054  -0.0215
 CZ4  C3   C   CR6   0   0.024   4.3488   2.1468  -0.0879
 CZ4  C4   C   CR6   0   0.168   5.1486   1.0086  -0.1676
 CZ4  C5   C   CR16  0  -0.440   4.5323  -0.2453  -0.1829
 CZ4  C6   C   CR6   0   0.348   3.1597  -0.3872  -0.1181
 CZ4  C7   C   CH3   0  -0.754   4.9315   3.5344  -0.0665
 CZ4  C9   C   CH1   0   0.006   3.1780  -2.8125  -0.1015
 CZ4  C10  C   CH3   0  -0.681   3.7023  -3.0941   1.2965
 CZ4  C11  C   CH3   0  -0.664   2.1775  -3.8593  -0.5495
 CZ4  C13  C   CR6   0   0.628  -0.0840   1.3626   0.1381
 CZ4  C15  C   CR16  0   0.038  -1.0184   3.4083   0.2534
 CZ4  C16  C   CR6   0  -0.271  -2.2723   2.8616   0.3289
 CZ4  O38  O   OS    0  -0.676  -6.4440   0.9944   0.6847
 CZ4  O37  O   OS    0  -0.658  -7.5217  -1.2223   1.2050
 CZ4  C26  C   CH1   0  -0.418  -7.2018  -0.5532  -1.3498
 CZ4  C28  C   CH3   0  -0.661  -8.6388  -0.0562  -1.4233
 CZ4  C27  C   CH3   0  -0.667  -6.2681   0.2110  -2.2727
 CZ4  C24  C   CR5   0  -0.009  -5.0463  -1.1545   0.3637
 CZ4  N23  N   N     0  -0.232  -4.9465  -2.4741   0.3276
 CZ4  N22  N   NR5   0  -0.267  -3.6621  -2.7167   0.2920
 CZ4  C36  C   CH3   0  -0.506  -3.1786  -4.0776   0.1987
 CZ4  C21  C   CR15  0   0.053  -2.9043  -1.5982   0.2985
 CZ4  C20  C   CR5   0   0.111  -3.7819  -0.5306   0.3440
 CZ4  C17  C   CR6   0   0.648  -2.3585   1.4508   0.3016
 CZ4  CL1  CL  CL    0  -0.114  -3.6841   3.8467   0.4478
 CZ4  N18  N   N     0  -0.536  -1.2608   0.7285   0.2074
 CZ4  N14  N   N     0  -0.492   0.0902   2.6775   0.1575
 CZ4  N12  N   NH1   0  -0.765   0.9754   0.5244   0.0383
 CZ4  O8   O   O2    0  -0.505   2.4902  -1.5604  -0.1539
 CZ4  C29  C   CH1   0  -0.352   6.6547   1.0750  -0.2258
 CZ4  C34  C   CH2   0  -0.423   7.3104   0.4238   0.9977
 CZ4  C33  C   CH2   0  -0.319   8.8346   0.4893   0.8892
 CZ4  N32  N   NT    0  -0.394   9.3669  -0.0879  -0.3341
 CZ4  C32  C   CH3   0  -0.524   9.3039  -1.5351  -0.3533
 CZ4  C31  C   CH2   0  -0.320   8.7544   0.5285  -1.4994
 CZ4  C30  C   CH2   0  -0.424   7.2265   0.4619  -1.5092
 CZ4  H1   H   HCR6  0   0.277   2.3432   2.8881   0.0429
 CZ4  H2   H   HCR6  0   0.253   5.1593  -1.1252  -0.2462
 CZ4  H3   H   HCH3  0   0.240   5.6362   3.6712   0.7553
 CZ4  H4   H   HCH3  0   0.241   5.4687   3.7667  -0.9882
 CZ4  H5   H   HCH3  0   0.250   4.1478   4.2820   0.0490
 CZ4  H6   H   HCH1  0   0.228   4.0089  -2.7951  -0.8159
 CZ4  H7   H   HCH3  0   0.240   4.1975  -4.0653   1.3118
 CZ4  H8   H   HCH3  0   0.240   4.4269  -2.3519   1.6320
 CZ4  H9   H   HCH3  0   0.234   2.8833  -3.1218   2.0166
 CZ4  H10  H   HCH3  0   0.228   1.3377  -3.9230   0.1448
 CZ4  H11  H   HCH3  0   0.242   1.7900  -3.6397  -1.5444
 CZ4  H12  H   HCH3  0   0.236   2.6591  -4.8361  -0.5849
 CZ4  H13  H   HCR6  0   0.290  -0.8945   4.4855   0.2700
 CZ4  H14  H   HCH1  0   0.309  -7.1631  -1.6244  -1.5658
 CZ4  H15  H   HCH3  0   0.246  -8.7092   1.0028  -1.1749
 CZ4  H16  H   HCH3  0   0.265  -8.9938  -0.1817  -2.4458
 CZ4  H17  H   HCH3  0   0.258  -9.3050  -0.6177  -0.7711
 CZ4  H18  H   HCH3  0   0.247  -6.3173   1.2833  -2.0871
 CZ4  H19  H   HCH3  0   0.254  -5.2309  -0.1130  -2.1873
 CZ4  H20  H   HCH3  0   0.268  -6.5763   0.0347  -3.3026
 CZ4  H21  H   HCH3  0   0.272  -3.3719  -4.4782  -0.7941
 CZ4  H22  H   HCH3  0   0.262  -2.1090  -4.0839   0.3845
 CZ4  H23  H   HCH3  0   0.275  -3.6743  -4.6932   0.9441
 CZ4  H24  H   HCR5  0   0.311  -1.8317  -1.6361   0.2777
 CZ4  H25  H   HNH1  0   0.414  -4.3817   1.4067   0.4754
 CZ4  H26  H   HNH1  0   0.407   0.7148  -0.4501   0.0388
 CZ4  H27  H   HCH1  0   0.238   6.9583   2.1271  -0.2201
 CZ4  H28  H   HCH2  0   0.236   6.9868   0.9311   1.9105
 CZ4  H29  H   HCH2  0   0.217   6.9840  -0.6168   1.0936
 CZ4  H30  H   HCH2  0   0.224   9.1454   1.5397   0.9346
 CZ4  H31  H   HCH2  0   0.235   9.2969  -0.0096   1.7448
 CZ4  H33  H   HCH3  0   0.194   8.2925  -1.9601  -0.2999
 CZ4  H34  H   HCH3  0   0.230   9.7657  -1.9099  -1.2682
 CZ4  H35  H   HCH3  0   0.230   9.8684  -1.9372   0.4900
 CZ4  H36  H   HCH2  0   0.224   9.0617   1.5804  -1.5292
 CZ4  H37  H   HCH2  0   0.235   9.1588   0.0596  -2.4000
 CZ4  H38  H   HCH2  0   0.220   6.9016  -0.5780  -1.6144
 CZ4  H39  H   HCH2  0   0.235   6.8411   0.9941  -2.3830
 CZ4  N19  N   NH1   0  -0.772  -3.5564   0.8324   0.3683
 CZ4  S25  S   S     0   1.221  -6.6390  -0.4249   0.3614

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
 CZ4  C31  C30  single    1.529  0.020  1.529
 CZ4  C31  N32  single    1.454  0.020  1.454
 CZ4  C32  N32  single    1.449  0.020  1.449
 CZ4  C30  C29  single    1.533  0.020  1.533
 CZ4  N32  C33  single    1.454  0.020  1.454
 CZ4  C36  N22  single    1.447  0.020  1.447
 CZ4  C33  C34  single    1.529  0.020  1.529
 CZ4  C29  C34  single    1.533  0.020  1.533
 CZ4  C29  C4   single    1.509  0.020  1.509
 CZ4  N22  N23  aromatic  1.308  0.020  1.308
 CZ4  N22  C21  aromatic  1.351  0.020  1.351
 CZ4  N23  C24  aromatic  1.324  0.020  1.324
 CZ4  C4   C5   aromatic  1.397  0.020  1.397
 CZ4  C4   C3   aromatic  1.393  0.020  1.393
 CZ4  C5   C6   aromatic  1.381  0.020  1.381
 CZ4  C21  C20  aromatic  1.383  0.020  1.383
 CZ4  C10  C9   single    1.519  0.020  1.519
 CZ4  C11  C9   single    1.516  0.020  1.516
 CZ4  C7   C3   single    1.505  0.020  1.505
 CZ4  C3   C2   aromatic  1.397  0.020  1.397
 CZ4  C6   O8   single    1.351  0.020  1.351
 CZ4  C6   C1   aromatic  1.410  0.020  1.410
 CZ4  O8   C9   single    1.430  0.020  1.430
 CZ4  C24  C20  aromatic  1.410  0.020  1.410
 CZ4  C24  S25  single    1.752  0.020  1.752
 CZ4  O38  S25  double    1.469  0.020  1.469
 CZ4  C20  N19  single    1.382  0.020  1.382
 CZ4  C2   C1   aromatic  1.388  0.020  1.388
 CZ4  C1   N12  single    1.393  0.020  1.393
 CZ4  S25  O37  double    1.458  0.020  1.458
 CZ4  S25  C26  single    1.806  0.020  1.806
 CZ4  N12  C13  single    1.355  0.020  1.355
 CZ4  N18  C13  aromatic  1.339  0.020  1.339
 CZ4  N18  C17  aromatic  1.317  0.020  1.317
 CZ4  N19  C17  single    1.350  0.020  1.350
 CZ4  C27  C26  single    1.519  0.020  1.519
 CZ4  C13  N14  aromatic  1.326  0.020  1.326
 CZ4  C17  C16  aromatic  1.414  0.020  1.414
 CZ4  C26  C28  single    1.522  0.020  1.522
 CZ4  N14  C15  aromatic  1.331  0.020  1.331
 CZ4  C16  C15  aromatic  1.370  0.020  1.370
 CZ4  C16  CL1  single    1.726  0.020  1.726
 CZ4  C2   H1   single    0.930  0.020  1.080
 CZ4  C5   H2   single    0.930  0.020  1.080
 CZ4  C7   H3   single    0.970  0.020  1.090
 CZ4  C7   H4   single    0.970  0.020  1.090
 CZ4  C7   H5   single    0.970  0.020  1.090
 CZ4  C9   H6   single    0.970  0.020  1.090
 CZ4  C10  H7   single    0.970  0.020  1.090
 CZ4  C10  H8   single    0.970  0.020  1.090
 CZ4  C10  H9   single    0.970  0.020  1.090
 CZ4  C11  H10  single    0.970  0.020  1.090
 CZ4  C11  H11  single    0.970  0.020  1.090
 CZ4  C11  H12  single    0.970  0.020  1.090
 CZ4  C15  H13  single    0.930  0.020  1.080
 CZ4  C26  H14  single    0.970  0.020  1.090
 CZ4  C28  H15  single    0.970  0.020  1.090
 CZ4  C28  H16  single    0.970  0.020  1.090
 CZ4  C28  H17  single    0.970  0.020  1.090
 CZ4  C27  H18  single    0.970  0.020  1.090
 CZ4  C27  H19  single    0.970  0.020  1.090
 CZ4  C27  H20  single    0.970  0.020  1.090
 CZ4  C36  H21  single    0.970  0.020  1.090
 CZ4  C36  H22  single    0.970  0.020  1.090
 CZ4  C36  H23  single    0.970  0.020  1.090
 CZ4  C21  H24  single    0.930  0.020  1.080
 CZ4  N19  H25  single    0.860  0.020  1.020
 CZ4  N12  H26  single    0.860  0.020  1.020
 CZ4  C29  H27  single    0.970  0.020  1.090
 CZ4  C34  H28  single    0.970  0.020  1.090
 CZ4  C34  H29  single    0.970  0.020  1.090
 CZ4  C33  H30  single    0.970  0.020  1.090
 CZ4  C33  H31  single    0.970  0.020  1.090
 CZ4  C32  H33  single    0.970  0.020  1.090
 CZ4  C32  H34  single    0.970  0.020  1.090
 CZ4  C32  H35  single    0.970  0.020  1.090
 CZ4  C31  H36  single    0.970  0.020  1.090
 CZ4  C31  H37  single    0.970  0.020  1.090
 CZ4  C30  H38  single    0.970  0.020  1.090
 CZ4  C30  H39  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
 CZ4  N12  C1   C6   115.66  3.000
 CZ4  N12  C1   C2   125.97  3.000
 CZ4  C6   C1   C2   118.36  3.000
 CZ4  H1   C2   C3   119.24  3.000
 CZ4  H1   C2   C1   118.73  3.000
 CZ4  C3   C2   C1   122.03  3.000
 CZ4  C7   C3   C4   122.12  3.000
 CZ4  C7   C3   C2   118.51  3.000
 CZ4  C4   C3   C2   119.36  3.000
 CZ4  C29  C4   C5   118.65  3.000
 CZ4  C5   C4   C3   118.72  3.000
 CZ4  C29  C4   C3   122.63  3.000
 CZ4  H2   C5   C6   119.66  3.000
 CZ4  H2   C5   C4   118.34  3.000
 CZ4  C6   C5   C4   122.00  3.000
 CZ4  O8   C6   C5   125.47  3.000
 CZ4  O8   C6   C1   115.00  3.000
 CZ4  C5   C6   C1   119.52  3.000
 CZ4  H5   C7   H4   107.31  3.000
 CZ4  H5   C7   H3   107.39  3.000
 CZ4  H4   C7   H3   106.94  3.000
 CZ4  H5   C7   C3   110.84  3.000
 CZ4  H4   C7   C3   112.00  3.000
 CZ4  H3   C7   C3   112.10  3.000
 CZ4  H6   C9   O8   109.09  3.000
 CZ4  H6   C9   C11  108.58  3.000
 CZ4  O8   C9   C11  106.05  3.000
 CZ4  H6   C9   C10  109.95  3.000
 CZ4  O8   C9   C10  111.23  3.000
 CZ4  C11  C9   C10  111.82  3.000
 CZ4  H9   C10  H8   108.25  3.000
 CZ4  H9   C10  H7   108.01  3.000
 CZ4  H8   C10  H7   107.47  3.000
 CZ4  H9   C10  C9   110.67  3.000
 CZ4  H8   C10  C9   112.73  3.000
 CZ4  H7   C10  C9   109.56  3.000
 CZ4  H12  C11  H11  107.94  3.000
 CZ4  H12  C11  H10  107.96  3.000
 CZ4  H11  C11  H10  108.59  3.000
 CZ4  H12  C11  C9   109.69  3.000
 CZ4  H11  C11  C9   111.42  3.000
 CZ4  H10  C11  C9   111.11  3.000
 CZ4  N12  C13  N14  120.78  3.000
 CZ4  N14  C13  N18  125.75  3.000
 CZ4  N12  C13  N18  113.47  3.000
 CZ4  H13  C15  N14  116.83  3.000
 CZ4  H13  C15  C16  120.00  3.000
 CZ4  N14  C15  C16  123.17  3.000
 CZ4  CL1  C16  C17  121.41  3.000
 CZ4  CL1  C16  C15  121.66  3.000
 CZ4  C17  C16  C15  116.93  3.000
 CZ4  H14  C26  C27  110.56  3.000
 CZ4  H14  C26  C28  110.10  3.000
 CZ4  C27  C26  C28  112.75  3.000
 CZ4  H14  C26  S25  104.22  3.000
 CZ4  C28  C26  S25  108.46  3.000
 CZ4  C27  C26  S25  110.39  3.000
 CZ4  H17  C28  H16  107.67  3.000
 CZ4  H17  C28  H15  108.98  3.000
 CZ4  H16  C28  H15  107.74  3.000
 CZ4  H17  C28  C26  112.37  3.000
 CZ4  H16  C28  C26  108.37  3.000
 CZ4  H15  C28  C26  111.54  3.000
 CZ4  H20  C27  H19  107.17  3.000
 CZ4  H20  C27  H18  107.92  3.000
 CZ4  H19  C27  H18  108.80  3.000
 CZ4  H20  C27  C26  108.60  3.000
 CZ4  H19  C27  C26  112.81  3.000
 CZ4  H18  C27  C26  111.34  3.000
 CZ4  C20  C24  N23  111.90  3.000
 CZ4  C20  C24  S25  129.12  3.000
 CZ4  N23  C24  S25  118.92  3.000
 CZ4  N22  N23  C24  105.06  3.000
 CZ4  C21  N22  C36  126.26  3.000
 CZ4  C21  N22  N23  113.40  3.000
 CZ4  C36  N22  N23  120.29  3.000
 CZ4  H23  C36  H22  109.20  3.000
 CZ4  H23  C36  H21  109.66  3.000
 CZ4  H22  C36  H21  109.22  3.000
 CZ4  H23  C36  N22  109.65  3.000
 CZ4  H22  C36  N22  108.88  3.000
 CZ4  H21  C36  N22  110.22  3.000
 CZ4  H24  C21  C20  131.45  3.000
 CZ4  H24  C21  N22  122.08  3.000
 CZ4  C20  C21  N22  106.46  3.000
 CZ4  N19  C20  C21  131.20  3.000
 CZ4  N19  C20  C24  125.63  3.000
 CZ4  C21  C20  C24  103.17  3.000
 CZ4  N18  C17  N19  119.46  3.000
 CZ4  N19  C17  C16  120.69  3.000
 CZ4  N18  C17  C16  119.85  3.000
 CZ4  C17  N18  C13  118.46  3.000
 CZ4  C15  N14  C13  115.84  3.000
 CZ4  H26  N12  C13  113.31  3.000
 CZ4  H26  N12  C1   114.71  3.000
 CZ4  C13  N12  C1   131.95  3.000
 CZ4  C9   O8   C6   121.41  3.000
 CZ4  H27  C29  C30  106.58  3.000
 CZ4  H27  C29  C34  106.58  3.000
 CZ4  C30  C29  C34  109.79  3.000
 CZ4  H27  C29  C4   108.60  3.000
 CZ4  C34  C29  C4   112.17  3.000
 CZ4  C30  C29  C4   112.77  3.000
 CZ4  H29  C34  H28  106.24  3.000
 CZ4  H29  C34  C33  110.13  3.000
 CZ4  H28  C34  C33  109.53  3.000
 CZ4  H29  C34  C29  110.25  3.000
 CZ4  H28  C34  C29  110.03  3.000
 CZ4  C33  C34  C29  110.57  3.000
 CZ4  H31  C33  H30  106.56  3.000
 CZ4  H31  C33  N32  108.83  3.000
 CZ4  H30  C33  N32  108.15  3.000
 CZ4  H31  C33  C34  110.27  3.000
 CZ4  H30  C33  C34  108.70  3.000
 CZ4  N32  C33  C34  114.05  3.000
 CZ4  C31  N32  C32  113.25  3.000
 CZ4  C32  N32  C33  113.07  3.000
 CZ4  C31  N32  C33  110.61  3.000
 CZ4  H35  C32  H34  107.60  3.000
 CZ4  H35  C32  H33  107.23  3.000
 CZ4  H34  C32  H33  107.31  3.000
 CZ4  H35  C32  N32  109.59  3.000
 CZ4  H34  C32  N32  109.62  3.000
 CZ4  H33  C32  N32  115.21  3.000
 CZ4  H37  C31  H36  106.59  3.000
 CZ4  H37  C31  C30  110.22  3.000
 CZ4  H36  C31  C30  108.76  3.000
 CZ4  H37  C31  N32  108.83  3.000
 CZ4  H36  C31  N32  108.10  3.000
 CZ4  C30  C31  N32  114.06  3.000
 CZ4  H39  C30  H38  106.32  3.000
 CZ4  H39  C30  C31  109.64  3.000
 CZ4  H38  C30  C31  109.79  3.000
 CZ4  H39  C30  C29  110.06  3.000
 CZ4  H38  C30  C29  110.47  3.000
 CZ4  C31  C30  C29  110.48  3.000
 CZ4  H25  N19  C17  117.99  3.000
 CZ4  H25  N19  C20  115.40  3.000
 CZ4  C17  N19  C20  126.58  3.000
 CZ4  C24  S25  C26  104.77  3.000
 CZ4  C26  S25  O37  108.70  3.000
 CZ4  C24  S25  O37  108.77  3.000
 CZ4  C26  S25  O38  108.58  3.000
 CZ4  O37  S25  O38  118.78  3.000
 CZ4  C24  S25  O38  106.35  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
 CZ4  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 CZ4  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 CZ4  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 CZ4  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 CZ4  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 CZ4  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 CZ4  CONST_07  C16  C17  N18  C13     0.00   0.0  0
 CZ4  CONST_08  C16  C15  N14  C13     0.00   0.0  0
 CZ4  CONST_09  N18  C13  N14  C15     0.00   0.0  0
 CZ4  CONST_10  N18  C17  C16  C15     0.00   0.0  0
 CZ4  CONST_11  C21  N22  N23  C24     0.00   0.0  0
 CZ4  CONST_12  N22  C21  C20  C24     0.00   0.0  0
 CZ4  CONST_13  C20  C21  N22  N23     0.00   0.0  0
 CZ4  CONST_14  C21  C20  C24  N23     0.00   0.0  0
 CZ4  CONST_15  C20  C24  N23  N22     0.00   0.0  0
 CZ4  CONST_16  N14  C13  N18  C17     0.00   0.0  0
 CZ4  CONST_17  N14  C15  C16  C17     0.00   0.0  0
 CZ4  CONST_18  C29  C4   C3   C2    180.00   0.0  0
 CZ4  CONST_19  C29  C4   C5   C6    180.00   0.0  0
 CZ4  CONST_20  C7   C3   C2   C1    180.00   0.0  0
 CZ4  CONST_21  O8   C6   C1   C2    180.00   0.0  0
 CZ4  CONST_22  N12  C1   C2   C3    180.00   0.0  0
 CZ4  CONST_23  O8   C6   C5   C4    180.00   0.0  0
 CZ4  CONST_24  C7   C3   C4   C5    180.00   0.0  0
 CZ4  CONST_25  N12  C1   C6   C5    180.00   0.0  0
 CZ4  CONST_26  C29  C4   C3   C7      0.00   0.0  0
 CZ4  CONST_27  N19  C17  N18  C13   180.00   0.0  0
 CZ4  CONST_28  N12  C13  N14  C15   180.00   0.0  0
 CZ4  CONST_29  N19  C17  C16  C15   180.00   0.0  0
 CZ4  CONST_30  N22  N23  C24  S25   180.00   0.0  0
 CZ4  CONST_31  C21  C20  C24  S25   180.00   0.0  0
 CZ4  CONST_32  C36  N22  N23  C24   180.00   0.0  0
 CZ4  CONST_33  N19  C20  C24  N23   180.00   0.0  0
 CZ4  CONST_34  N19  C20  C21  N22   180.00   0.0  0
 CZ4  CONST_35  C20  C21  N22  C36   180.00   0.0  0
 CZ4  CONST_36  N12  C13  N18  C17   180.00   0.0  0
 CZ4  CONST_37  N18  C17  C16  CL1   180.00   0.0  0
 CZ4  CONST_38  N14  C15  C16  CL1   180.00   0.0  0
 CZ4  CONST_39  H2   C5   C6   C1    180.00   0.0  0
 CZ4  CONST_40  H1   C2   C3   C4    180.00   0.0  0
 CZ4  CONST_41  H13  C15  N14  C13   180.00   0.0  0
 CZ4  CONST_42  H24  C21  C20  C24   180.00   0.0  0
 CZ4  Var_01    N32  C31  C30  C29    55.30  30.0  1
 CZ4  Var_02    N32  C33  C34  C29   -55.07  30.0  1
 CZ4  Var_03    C31  N32  C33  C34    55.15  30.0  1
 CZ4  Var_04    C30  C31  N32  C33   -55.29  30.0  1
 CZ4  Var_05    N18  C13  N12  C1   -178.56  30.0  2
 CZ4  Var_06    C13  N12  C1   C2     -0.72  30.0  2
 CZ4  Var_07    C20  N19  C17  C16   179.61  30.0  1
 CZ4  Var_08    C17  N19  C20  C24  -177.43  30.0  2
 CZ4  Var_09    N23  C24  S25  O38   168.54  30.0  1
 CZ4  Var_10    H3   C7   C3   C2    122.64  30.0  2
 CZ4  Var_11    H21  C36  N22  N23    71.60  30.0  2
 CZ4  Var_12    H33  C32  N32  C33    61.96  30.0  3
 CZ4  Var_13    C10  C9   O8   C6     73.71  30.0  3
 CZ4  Var_14    C24  S25  C26  C28   174.86  30.0  2
 CZ4  Var_15    H10  C11  C9   C10    57.56  30.0  3
 CZ4  Var_16    H7   C10  C9   C11    60.13  30.0  3
 CZ4  Var_17    H18  C27  C26  S25   -66.78  30.0  3
 CZ4  Var_18    H15  C28  C26  S25    64.41  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
 CZ4  chir_01  C29  C30  C34  C4  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
 CZ4  plan-1  C24  0.020
 CZ4  plan-1  N23  0.020
 CZ4  plan-1  N22  0.020
 CZ4  plan-1  C36  0.020
 CZ4  plan-1  C21  0.020
 CZ4  plan-1  C20  0.020
 CZ4  plan-1  H24  0.020
 CZ4  plan-1  N19  0.020
 CZ4  plan-1  S25  0.020
 CZ4  plan-2  C1   0.020
 CZ4  plan-2  C2   0.020
 CZ4  plan-2  C3   0.020
 CZ4  plan-2  C4   0.020
 CZ4  plan-2  C5   0.020
 CZ4  plan-2  C6   0.020
 CZ4  plan-2  C7   0.020
 CZ4  plan-2  N12  0.020
 CZ4  plan-2  O8   0.020
 CZ4  plan-2  C29  0.020
 CZ4  plan-2  H1   0.020
 CZ4  plan-2  H2   0.020
 CZ4  plan-3  C13  0.020
 CZ4  plan-3  C15  0.020
 CZ4  plan-3  C16  0.020
 CZ4  plan-3  C17  0.020
 CZ4  plan-3  CL1  0.020
 CZ4  plan-3  N18  0.020
 CZ4  plan-3  N14  0.020
 CZ4  plan-3  N12  0.020
 CZ4  plan-3  H13  0.020
 CZ4  plan-3  N19  0.020

