# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 10 11:35:14 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: ~{N}1-[(~{S})-[2,2-bis(fluoranyl)-1,3-benzodioxol-4-yl]-(3-chloranylpyridin-2-yl)methyl]-~{N}2-(4-methoxy-6-piperazin-1-yl-1,3,5-triazin-2-yl)-4-methylsulfonyl-benzene-1,2-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1nc(Nc2cc(ccc2N[C@@H](c3cccc4OC(F)(F)Oc34)c5ncccc5Cl)[S](C)(=O)=O)nc(n1)N6CCNCC6
#
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
 N4Z  N4Z  ~{N}1-[(~{S})-[2,2-bis(fluoranyl)-1,3-benzodioxol-4-yl]-(3-chloranylpyridin-2-yl)methyl]-~{N}2-(4-methoxy-6-piperazin-1-yl-1,3,5-triazin-2-yl)-4-methylsulfonyl-benzene-1,2-diamine  ligand  72  45  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_N4Z
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
 N4Z  C1   C   CR6   0   0.378  -0.2992   0.7676  -1.1185
 N4Z  C2   C   CR16  0  -0.331  -0.6102   2.1208  -0.9240
 N4Z  C3   C   CR16  0  -0.223   0.2788   3.1119  -1.2834
 N4Z  C41  C   CH2   0  -0.322   5.3893  -1.3045   2.4142
 N4Z  C42  C   CH2   0  -0.315   6.6518  -0.4747   2.1883
 N4Z  C44  C   CH2   0  -0.318   5.3251   1.4471   1.6339
 N4Z  C45  C   CH2   0  -0.328   4.0467   0.6439   1.8536
 N4Z  C11  C   CH3   0  -0.788   3.6220   4.2623  -0.7976
 N4Z  C12  C   CH1   0  -0.280  -2.1312  -0.0746   0.2611
 N4Z  C13  C   CR6   0   0.074  -3.0858  -1.2457   0.2593
 N4Z  C14  C   CR56  0   0.254  -4.3424  -1.1665  -0.2870
 N4Z  C15  C   CR56  0   0.317  -5.2169  -2.2305  -0.3162
 N4Z  C16  C   CR16  0  -0.336  -4.8987  -3.4626   0.1910
 N4Z  C17  C   CR16  0  -0.252  -3.6220  -3.5736   0.7489
 N4Z  C18  C   CR16  0  -0.301  -2.7456  -2.4989   0.7854
 N4Z  C19  C   CR6   0   0.328  -1.4615   0.0646   1.6208
 N4Z  C20  C   CR6   0  -0.127  -2.1156   0.6270   2.7131
 N4Z  C21  C   CR16  0  -0.100  -1.4585   0.7364   3.9262
 N4Z  C22  C   CR16  0  -0.332  -0.1585   0.2646   4.0109
 N4Z  C23  C   CR16  0  -0.070   0.4139  -0.2965   2.8805
 N4Z  C28  C   CR5   0   1.043  -6.2040  -0.4993  -1.2530
 N4Z  C4   C   CR6   0  -0.252   1.5018   2.7732  -1.8498
 N4Z  C5   C   CR16  0  -0.234   1.8300   1.4411  -2.0584
 N4Z  C6   C   CR6   0   0.257   0.9466   0.4468  -1.6927
 N4Z  N7   N   NH1   0  -0.775   1.3033  -0.9093  -1.8405
 N4Z  S8   S   S     0   1.214   2.6546   4.0332  -2.2747
 N4Z  O9   O   OS    0  -0.673   1.9168   5.2706  -2.5262
 N4Z  O10  O   OS    0  -0.672   3.5444   3.5216  -3.3165
 N4Z  N24  N   N     0  -0.395  -0.2248  -0.3905   1.7237
 N4Z  CL1  CL  CL    0  -0.106  -3.7460   1.1815   2.5618
 N4Z  N26  N   NH1   0  -0.644  -1.1698  -0.2420  -0.8013
 N4Z  O27  O   O     0  -0.494  -4.9534  -0.0910  -0.8698
 N4Z  O29  O   O     0  -0.496  -6.3758  -1.8142  -0.9143
 N4Z  F30  F   F     0  -0.289  -7.1362   0.2560  -0.6692
 N4Z  F31  F   F     0  -0.289  -6.3597  -0.3348  -2.5682
 N4Z  C32  C   CR6   0   0.596   2.2325  -1.5109  -1.0606
 N4Z  N33  N   N     0  -0.499   2.8174  -0.7927  -0.1244
 N4Z  C34  C   CR6   0   0.659   3.7094  -1.4475   0.6243
 N4Z  N35  N   N     0  -0.522   4.0325  -2.7367   0.4529
 N4Z  C36  C   CR6   0   0.591   3.3805  -3.3356  -0.5264
 N4Z  N37  N   N     0  -0.539   2.4725  -2.8027  -1.3213
 N4Z  O38  O   O2    0  -0.447   3.7050  -4.6081  -0.6862
 N4Z  C39  C   CH3   0  -0.415   3.0624  -5.3501  -1.7170
 N4Z  N40  N   NT    0  -0.492   4.3037  -0.7658   1.6157
 N4Z  N43  N   NH1   0  -0.579   6.4577   0.9507   2.3968
 N4Z  H1   H   HCR6  0   0.280  -1.5526   2.4157  -0.4846
 N4Z  H2   H   HCR6  0   0.283   0.0095   4.1463  -1.1184
 N4Z  H3   H   HCH2  0   0.269   5.5551  -2.3466   2.1557
 N4Z  H4   H   HCH2  0   0.237   5.1028  -1.2606   3.4710
 N4Z  H5   H   HCH2  0   0.244   7.4434  -0.8291   2.8511
 N4Z  H6   H   HCH2  0   0.227   6.9978  -0.6308   1.1614
 N4Z  H7   H   HCH2  0   0.224   5.5847   1.4165   0.5701
 N4Z  H8   H   HCH2  0   0.243   5.1482   2.4928   1.8941
 N4Z  H9   H   HCH2  0   0.234   3.7117   0.7661   2.8902
 N4Z  H10  H   HCH2  0   0.280   3.2457   0.9815   1.2009
 N4Z  H11  H   HCH3  0   0.281   4.1260   3.3309  -0.5485
 N4Z  H12  H   HCH3  0   0.310   4.3596   5.0375  -1.0032
 N4Z  H13  H   HCH3  0   0.294   2.9729   4.5719   0.0181
 N4Z  H14  H   HCH1  0   0.287  -2.7127   0.8288   0.0675
 N4Z  H15  H   HCR6  0   0.293  -5.5876  -4.2948   0.1641
 N4Z  H16  H   HCR6  0   0.276  -3.3126  -4.5213   1.1669
 N4Z  H17  H   HCR6  0   0.269  -1.7716  -2.6353   1.2383
 N4Z  H18  H   HCR6  0   0.299  -1.9495   1.1783   4.7825
 N4Z  H19  H   HCR6  0   0.284   0.3949   0.3298   4.9371
 N4Z  H20  H   HCR6  0   0.271   1.4254  -0.6846   2.9061
 N4Z  H21  H   HCR6  0   0.281   2.7786   1.1597  -2.4961
 N4Z  H22  H   HNH1  0   0.406   0.8908  -1.4649  -2.5753
 N4Z  H23  H   HNH1  0   0.390  -0.7284  -1.1517  -0.7971
 N4Z  H24  H   HCH3  0   0.234   1.9818  -5.3801  -1.5794
 N4Z  H25  H   HCH3  0   0.234   3.2823  -4.9421  -2.7035
 N4Z  H26  H   HCH3  0   0.249   3.4629  -6.3579  -1.6473
 N4Z  H27  H   HNH1  0   0.344   6.2921   1.1210   3.3827

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
 N4Z  F31  C28  single    1.335  0.020  1.335
 N4Z  F30  C28  single    1.334  0.020  1.334
 N4Z  O29  C28  single    1.369  0.020  1.369
 N4Z  O29  C15  single    1.369  0.020  1.369
 N4Z  C28  O27  single    1.370  0.020  1.370
 N4Z  C15  C16  aromatic  1.370  0.020  1.370
 N4Z  C15  C14  aromatic  1.378  0.020  1.378
 N4Z  O27  C14  single    1.367  0.020  1.367
 N4Z  C16  C17  aromatic  1.398  0.020  1.398
 N4Z  C14  C13  aromatic  1.372  0.020  1.372
 N4Z  O10  S8   double    1.462  0.020  1.462
 N4Z  C17  C18  aromatic  1.387  0.020  1.387
 N4Z  CL1  C20  single    1.729  0.020  1.729
 N4Z  C11  S8   single    1.781  0.020  1.781
 N4Z  C3   C2   aromatic  1.379  0.020  1.379
 N4Z  C3   C4   aromatic  1.390  0.020  1.390
 N4Z  C13  C18  aromatic  1.401  0.020  1.401
 N4Z  C13  C12  single    1.511  0.020  1.511
 N4Z  C2   C1   aromatic  1.402  0.020  1.402
 N4Z  S8   C4   single    1.760  0.020  1.760
 N4Z  S8   O9   double    1.462  0.020  1.462
 N4Z  C4   C5   aromatic  1.388  0.020  1.388
 N4Z  C12  C19  single    1.522  0.020  1.522
 N4Z  C12  N26  single    1.443  0.020  1.443
 N4Z  C20  C19  aromatic  1.392  0.020  1.392
 N4Z  C20  C21  aromatic  1.384  0.020  1.384
 N4Z  C1   N26  single    1.370  0.020  1.370
 N4Z  C1   C6   aromatic  1.409  0.020  1.409
 N4Z  C19  N24  aromatic  1.322  0.020  1.322
 N4Z  C21  C22  aromatic  1.386  0.020  1.386
 N4Z  C5   C6   aromatic  1.379  0.020  1.379
 N4Z  C6   N7   single    1.410  0.020  1.410
 N4Z  N24  C23  aromatic  1.325  0.020  1.325
 N4Z  C22  C23  aromatic  1.386  0.020  1.386
 N4Z  N7   C32  single    1.354  0.020  1.354
 N4Z  C39  O38  single    1.423  0.020  1.423
 N4Z  C32  N37  aromatic  1.340  0.020  1.340
 N4Z  C32  N33  aromatic  1.317  0.020  1.317
 N4Z  N37  C36  aromatic  1.319  0.020  1.319
 N4Z  N33  C34  aromatic  1.336  0.020  1.336
 N4Z  C36  O38  single    1.323  0.020  1.323
 N4Z  C36  N35  aromatic  1.320  0.020  1.320
 N4Z  N35  C34  aromatic  1.340  0.020  1.340
 N4Z  C34  N40  single    1.342  0.020  1.342
 N4Z  N40  C41  single    1.451  0.020  1.451
 N4Z  N40  C45  single    1.452  0.020  1.452
 N4Z  C41  C42  single    1.528  0.020  1.528
 N4Z  C42  N43  single    1.454  0.020  1.454
 N4Z  C45  C44  single    1.526  0.020  1.526
 N4Z  N43  C44  single    1.453  0.020  1.453
 N4Z  C2   H1   single    0.930  0.020  1.080
 N4Z  C3   H2   single    0.930  0.020  1.080
 N4Z  C41  H3   single    0.970  0.020  1.090
 N4Z  C41  H4   single    0.970  0.020  1.090
 N4Z  C42  H5   single    0.970  0.020  1.090
 N4Z  C42  H6   single    0.970  0.020  1.090
 N4Z  C44  H7   single    0.970  0.020  1.090
 N4Z  C44  H8   single    0.970  0.020  1.090
 N4Z  C45  H9   single    0.970  0.020  1.090
 N4Z  C45  H10  single    0.970  0.020  1.090
 N4Z  C11  H11  single    0.970  0.020  1.090
 N4Z  C11  H12  single    0.970  0.020  1.090
 N4Z  C11  H13  single    0.970  0.020  1.090
 N4Z  C12  H14  single    0.970  0.020  1.090
 N4Z  C16  H15  single    0.930  0.020  1.080
 N4Z  C17  H16  single    0.930  0.020  1.080
 N4Z  C18  H17  single    0.930  0.020  1.080
 N4Z  C21  H18  single    0.930  0.020  1.080
 N4Z  C22  H19  single    0.930  0.020  1.080
 N4Z  C23  H20  single    0.930  0.020  1.080
 N4Z  C5   H21  single    0.930  0.020  1.080
 N4Z  N7   H22  single    0.860  0.020  1.020
 N4Z  N26  H23  single    0.890  0.020  1.040
 N4Z  C39  H24  single    0.970  0.020  1.090
 N4Z  C39  H25  single    0.970  0.020  1.090
 N4Z  C39  H26  single    0.970  0.020  1.090
 N4Z  N43  H27  single    0.890  0.020  1.040

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
 N4Z  N26  C1   C6   119.23  3.000
 N4Z  C6   C1   C2   118.20  3.000
 N4Z  N26  C1   C2   122.55  3.000
 N4Z  H1   C2   C3   118.16  3.000
 N4Z  H1   C2   C1   120.88  3.000
 N4Z  C3   C2   C1   120.96  3.000
 N4Z  H2   C3   C4   120.96  3.000
 N4Z  H2   C3   C2   119.15  3.000
 N4Z  C4   C3   C2   119.90  3.000
 N4Z  H4   C41  H3   107.93  3.000
 N4Z  H4   C41  N40  108.67  3.000
 N4Z  H3   C41  N40  109.83  3.000
 N4Z  H4   C41  C42  109.69  3.000
 N4Z  H3   C41  C42  111.08  3.000
 N4Z  N40  C41  C42  109.58  3.000
 N4Z  H6   C42  H5   107.10  3.000
 N4Z  H6   C42  N43  108.45  3.000
 N4Z  H5   C42  N43  109.15  3.000
 N4Z  H6   C42  C41  108.81  3.000
 N4Z  H5   C42  C41  109.47  3.000
 N4Z  N43  C42  C41  113.65  3.000
 N4Z  H8   C44  H7   107.25  3.000
 N4Z  H8   C44  N43  109.16  3.000
 N4Z  H7   C44  N43  108.40  3.000
 N4Z  H8   C44  C45  109.52  3.000
 N4Z  H7   C44  C45  108.89  3.000
 N4Z  N43  C44  C45  113.43  3.000
 N4Z  H10  C45  H9   107.93  3.000
 N4Z  H10  C45  N40  109.48  3.000
 N4Z  H9   C45  N40  108.49  3.000
 N4Z  H10  C45  C44  111.56  3.000
 N4Z  H9   C45  C44  109.49  3.000
 N4Z  N40  C45  C44  109.82  3.000
 N4Z  H13  C11  H12  110.07  3.000
 N4Z  H13  C11  H11  110.40  3.000
 N4Z  H12  C11  H11  109.80  3.000
 N4Z  H13  C11  S8   109.54  3.000
 N4Z  H12  C11  S8   107.63  3.000
 N4Z  H11  C11  S8   109.36  3.000
 N4Z  H14  C12  N26  108.68  3.000
 N4Z  H14  C12  C19  108.49  3.000
 N4Z  N26  C12  C19  112.04  3.000
 N4Z  H14  C12  C13  107.74  3.000
 N4Z  N26  C12  C13  109.29  3.000
 N4Z  C19  C12  C13  110.49  3.000
 N4Z  C18  C13  C14  115.05  3.000
 N4Z  C18  C13  C12  122.64  3.000
 N4Z  C14  C13  C12  122.29  3.000
 N4Z  O27  C14  C15  108.35  3.000
 N4Z  O27  C14  C13  128.62  3.000
 N4Z  C15  C14  C13  123.03  3.000
 N4Z  O29  C15  C16  129.19  3.000
 N4Z  C16  C15  C14  122.64  3.000
 N4Z  O29  C15  C14  108.17  3.000
 N4Z  H15  C16  C17  122.08  3.000
 N4Z  H15  C16  C15  122.36  3.000
 N4Z  C17  C16  C15  115.56  3.000
 N4Z  H16  C17  C18  119.22  3.000
 N4Z  H16  C17  C16  119.04  3.000
 N4Z  C18  C17  C16  121.74  3.000
 N4Z  H17  C18  C17  118.79  3.000
 N4Z  H17  C18  C13  119.22  3.000
 N4Z  C17  C18  C13  121.98  3.000
 N4Z  N24  C19  C20  121.19  3.000
 N4Z  N24  C19  C12  116.72  3.000
 N4Z  C20  C19  C12  122.09  3.000
 N4Z  CL1  C20  C21  119.94  3.000
 N4Z  C21  C20  C19  119.78  3.000
 N4Z  CL1  C20  C19  120.28  3.000
 N4Z  H18  C21  C22  121.10  3.000
 N4Z  H18  C21  C20  120.72  3.000
 N4Z  C22  C21  C20  118.18  3.000
 N4Z  H19  C22  C23  120.79  3.000
 N4Z  H19  C22  C21  120.82  3.000
 N4Z  C23  C22  C21  118.39  3.000
 N4Z  H20  C23  N24  116.43  3.000
 N4Z  H20  C23  C22  120.75  3.000
 N4Z  N24  C23  C22  122.82  3.000
 N4Z  F31  C28  F30  106.26  3.000
 N4Z  F30  C28  O29  110.36  3.000
 N4Z  F31  C28  O29  110.34  3.000
 N4Z  O29  C28  O27  109.37  3.000
 N4Z  F30  C28  O27  110.28  3.000
 N4Z  F31  C28  O27  110.20  3.000
 N4Z  S8   C4   C5   119.74  3.000
 N4Z  C5   C4   C3   120.22  3.000
 N4Z  S8   C4   C3   120.03  3.000
 N4Z  H21  C5   C6   118.77  3.000
 N4Z  H21  C5   C4   121.18  3.000
 N4Z  C6   C5   C4   120.04  3.000
 N4Z  N7   C6   C5   120.23  3.000
 N4Z  N7   C6   C1   119.05  3.000
 N4Z  C5   C6   C1   120.68  3.000
 N4Z  H22  N7   C32  117.07  3.000
 N4Z  H22  N7   C6   120.15  3.000
 N4Z  C32  N7   C6   122.72  3.000
 N4Z  O10  S8   O9   118.72  3.000
 N4Z  O9   S8   C4   108.47  3.000
 N4Z  O10  S8   C4   108.67  3.000
 N4Z  O9   S8   C11  107.93  3.000
 N4Z  C4   S8   C11  104.34  3.000
 N4Z  O10  S8   C11  107.78  3.000
 N4Z  C23  N24  C19  119.64  3.000
 N4Z  H23  N26  C12  113.09  3.000
 N4Z  H23  N26  C1   112.74  3.000
 N4Z  C12  N26  C1   120.56  3.000
 N4Z  C28  O27  C14  107.01  3.000
 N4Z  C28  O29  C15  107.10  3.000
 N4Z  N37  C32  N33  125.78  3.000
 N4Z  N33  C32  N7   118.16  3.000
 N4Z  N37  C32  N7   116.06  3.000
 N4Z  C34  N33  C32  115.32  3.000
 N4Z  N40  C34  N35  118.46  3.000
 N4Z  N40  C34  N33  117.43  3.000
 N4Z  N35  C34  N33  124.11  3.000
 N4Z  C36  N35  C34  114.35  3.000
 N4Z  O38  C36  N37  118.98  3.000
 N4Z  O38  C36  N35  113.88  3.000
 N4Z  N37  C36  N35  127.13  3.000
 N4Z  C36  N37  C32  113.30  3.000
 N4Z  C39  O38  C36  118.57  3.000
 N4Z  H26  C39  H25  109.32  3.000
 N4Z  H26  C39  H24  109.38  3.000
 N4Z  H25  C39  H24  108.94  3.000
 N4Z  H26  C39  O38  105.70  3.000
 N4Z  H25  C39  O38  111.67  3.000
 N4Z  H24  C39  O38  111.75  3.000
 N4Z  C34  N40  C45  122.39  3.000
 N4Z  C45  N40  C41  113.74  3.000
 N4Z  C34  N40  C41  123.31  3.000
 N4Z  H27  N43  C44  109.01  3.000
 N4Z  H27  N43  C42  109.02  3.000
 N4Z  C44  N43  C42  111.33  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
 N4Z  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 N4Z  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 N4Z  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 N4Z  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 N4Z  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 N4Z  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 N4Z  CONST_07  C16  C15  C14  C13     0.00   0.0  0
 N4Z  CONST_08  C16  C17  C18  C13     0.00   0.0  0
 N4Z  CONST_09  C17  C16  C15  C14     0.00   0.0  0
 N4Z  CONST_10  C17  C18  C13  C14     0.00   0.0  0
 N4Z  CONST_11  C18  C17  C16  C15     0.00   0.0  0
 N4Z  CONST_12  C18  C13  C14  C15     0.00   0.0  0
 N4Z  CONST_13  C22  C21  C20  C19     0.00   0.0  0
 N4Z  CONST_14  C22  C23  N24  C19     0.00   0.0  0
 N4Z  CONST_15  C23  N24  C19  C20     0.00   0.0  0
 N4Z  CONST_16  C23  C22  C21  C20     0.00   0.0  0
 N4Z  CONST_17  N24  C19  C20  C21     0.00   0.0  0
 N4Z  CONST_18  N24  C23  C22  C21     0.00   0.0  0
 N4Z  CONST_19  N35  C36  N37  C32     0.00   0.0  0
 N4Z  CONST_20  N35  C34  N33  C32     0.00   0.0  0
 N4Z  CONST_21  C36  N37  C32  N33     0.00   0.0  0
 N4Z  CONST_22  C36  N35  C34  N33     0.00   0.0  0
 N4Z  CONST_23  N37  C32  N33  C34     0.00   0.0  0
 N4Z  CONST_24  N37  C36  N35  C34     0.00   0.0  0
 N4Z  CONST_25  N40  C34  N33  C32   180.00   0.0  0
 N4Z  CONST_26  N40  C34  N35  C36   180.00   0.0  0
 N4Z  CONST_27  S8   C4   C3   C2    180.00   0.0  0
 N4Z  CONST_28  N7   C6   C1   C2    180.00   0.0  0
 N4Z  CONST_29  N26  C1   C2   C3    180.00   0.0  0
 N4Z  CONST_30  C15  C14  C13  C12   180.00   0.0  0
 N4Z  CONST_31  O27  C14  C13  C12     0.00   0.0  0
 N4Z  CONST_32  C17  C18  C13  C12   180.00   0.0  0
 N4Z  CONST_33  C21  C20  C19  C12   180.00   0.0  0
 N4Z  CONST_34  C23  N24  C19  C12   180.00   0.0  0
 N4Z  CONST_35  CL1  C20  C21  C22   180.00   0.0  0
 N4Z  CONST_36  N7   C6   C5   C4    180.00   0.0  0
 N4Z  CONST_37  N26  C1   C6   C5    180.00   0.0  0
 N4Z  CONST_38  S8   C4   C5   C6    180.00   0.0  0
 N4Z  CONST_39  C36  N37  C32  N7    180.00   0.0  0
 N4Z  CONST_40  C34  N33  C32  N7    180.00   0.0  0
 N4Z  CONST_41  CL1  C20  C19  N24   180.00   0.0  0
 N4Z  CONST_42  O38  C36  N37  C32   180.00   0.0  0
 N4Z  CONST_43  O38  C36  N35  C34   180.00   0.0  0
 N4Z  CONST_44  H2   C3   C2   C1    180.00   0.0  0
 N4Z  CONST_45  H21  C5   C6   C1    180.00   0.0  0
 N4Z  CONST_46  H16  C17  C18  C13   180.00   0.0  0
 N4Z  CONST_47  H15  C16  C15  C14   180.00   0.0  0
 N4Z  CONST_48  H17  C18  C13  C14   180.00   0.0  0
 N4Z  CONST_49  H18  C21  C20  C19   180.00   0.0  0
 N4Z  CONST_50  H20  C23  N24  C19   180.00   0.0  0
 N4Z  CONST_51  H19  C22  C21  C20   180.00   0.0  0
 N4Z  CONST_52  H1   C2   C3   C4    180.00   0.0  0
 N4Z  CONST_55  H23  N26  C1   C2    180.00   0.0  0
 N4Z  Var_01    N33  C34  N40  C41  -173.29  30.0  1
 N4Z  Var_02    C44  C45  N40  C41    55.44  30.0  1
 N4Z  Var_03    C44  N43  C42  C41   -51.87  30.0  1
 N4Z  Var_04    C34  N40  C41  C42   116.28  30.0  1
 N4Z  Var_05    C45  C44  N43  C42    51.81  30.0  1
 N4Z  Var_06    O29  C28  O27  C14     0.03  30.0  1
 N4Z  Var_07    O27  C28  O29  C15    -0.16  30.0  1
 N4Z  Var_08    N43  C42  C41  N40    53.00  30.0  1
 N4Z  Var_09    N43  C44  C45  N40   -53.10  30.0  1
 N4Z  Var_10    C32  N7   C6   C1   -106.65  30.0  2
 N4Z  Var_11    N37  C32  N7   C6   -179.68  30.0  2
 N4Z  Var_12    O10  S8   C4   C3   -156.27  30.0  1
 N4Z  Var_13    H11  C11  S8   C4     60.73  30.0  3
 N4Z  Var_14    H24  C39  O38  C36   -59.90  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
 N4Z  chir_01  C12  C13  C19  N26  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
 N4Z  plan-1  C1   0.020
 N4Z  plan-1  C2   0.020
 N4Z  plan-1  C3   0.020
 N4Z  plan-1  C4   0.020
 N4Z  plan-1  C5   0.020
 N4Z  plan-1  C6   0.020
 N4Z  plan-1  N7   0.020
 N4Z  plan-1  S8   0.020
 N4Z  plan-1  N26  0.020
 N4Z  plan-1  H1   0.020
 N4Z  plan-1  H2   0.020
 N4Z  plan-1  H21  0.020
 N4Z  plan-2  C12  0.020
 N4Z  plan-2  C19  0.020
 N4Z  plan-2  C20  0.020
 N4Z  plan-2  C21  0.020
 N4Z  plan-2  C22  0.020
 N4Z  plan-2  C23  0.020
 N4Z  plan-2  N24  0.020
 N4Z  plan-2  CL1  0.020
 N4Z  plan-2  H18  0.020
 N4Z  plan-2  H19  0.020
 N4Z  plan-2  H20  0.020
 N4Z  plan-3  C12  0.020
 N4Z  plan-3  C13  0.020
 N4Z  plan-3  C14  0.020
 N4Z  plan-3  C15  0.020
 N4Z  plan-3  C16  0.020
 N4Z  plan-3  C17  0.020
 N4Z  plan-3  C18  0.020
 N4Z  plan-3  O27  0.020
 N4Z  plan-3  O29  0.020
 N4Z  plan-3  H15  0.020
 N4Z  plan-3  H16  0.020
 N4Z  plan-3  H17  0.020
 N4Z  plan-4  N7   0.020
 N4Z  plan-4  C32  0.020
 N4Z  plan-4  N33  0.020
 N4Z  plan-4  C34  0.020
 N4Z  plan-4  N35  0.020
 N4Z  plan-4  C36  0.020
 N4Z  plan-4  N37  0.020
 N4Z  plan-4  O38  0.020
 N4Z  plan-4  N40  0.020
 N4Z  plan-5  C1   0.020
 N4Z  plan-5  C12  0.020
 N4Z  plan-5  N26  0.020
 N4Z  plan-5  H23  0.020

