# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 05:24:00 2020
#   Inital geometry file: a 205 line input string
#   Ligand name: [6-chloranyl-3-[3-[[4-chloranyl-2-(hydroxymethyl)phenyl]methyl]-5-phenyl-imidazol-4-yl]-1~{H}-indol-2-yl]-[(3~{S})-3-[3-(dimethylamino)propyl-methyl-amino]pyrrolidin-1-yl]methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCCN(C)[C@H]1CCN(C1)C(=O)c2[nH]c3cc(Cl)ccc3c2c4n(Cc5ccc(Cl)cc5CO)cnc4c6ccccc6
#
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
 HTZ  HTZ  '[6-chloranyl-3-[3-[[4-chloranyl-2-(hydroxymethyl)phenyl]methyl]-5-phenyl-imidazol-4-yl]-1~{H}-indol-2-yl]-[(3~{S})-3-[3-(dimethylamino)propyl-methyl-amino]pyrrolidin-1-yl]methanone'  ligand  86  46  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HTZ
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
 HTZ  C5   C   CR56  0   0.340  -3.3807  -1.5980   1.1553
 HTZ  C8   C   CR5   0   0.211  -1.4864  -0.7951   0.2791
 HTZ  C10  C   CR56  0   0.101  -3.7134  -0.4767   0.3746
 HTZ  C13  C   CR16  0  -0.221  -6.0108  -0.8010   0.9539
 HTZ  C15  C   CR5   0   0.310  -2.4375   1.1784  -1.0624
 HTZ  C17  C   CR15  0   0.070  -2.4209   3.2925  -1.6350
 HTZ  C20  C   CR5   0   0.059  -2.7062   1.3236  -2.4046
 HTZ  C21  C   CR6   0   0.021  -3.0084   0.3012  -3.4068
 HTZ  C22  C   CR16  0  -0.338  -2.6609  -1.0409  -3.2311
 HTZ  C24  C   CR16  0  -0.240  -2.9727  -1.9880  -4.1955
 HTZ  C26  C   CR16  0  -0.274  -3.6278  -1.6171  -5.3624
 HTZ  C28  C   CR16  0  -0.241  -3.9650  -0.2833  -5.5555
 HTZ  C2   C   CR6   0  -0.064  -5.6407  -1.9191   1.7218
 HTZ  C3   C   CR16  0  -0.267  -4.3375  -2.3454   1.8424
 HTZ  N6   N   NR15  0  -0.767  -2.0339  -1.7615   1.0838
 HTZ  C9   C   CR5   0  -0.057  -2.4983   0.0183  -0.1828
 HTZ  C11  C   CR16  0  -0.388  -5.0515  -0.0793   0.2797
 HTZ  N16  N   NR5   0  -0.441  -2.2578   2.4526  -0.5895
 HTZ  N19  N   N     0  -0.457  -2.6882   2.6520  -2.7373
 HTZ  C30  C   CR16  0  -0.308  -3.6587   0.6640  -4.5904
 HTZ  C32  C   CH2   0  -0.440  -2.0258   2.8466   0.7881
 HTZ  C35  C   CR6   0   0.131  -0.7247   2.3703   1.3824
 HTZ  C36  C   CR6   0   0.017   0.5213   2.7570   0.8741
 HTZ  C37  C   CR16  0  -0.248   1.6790   2.3321   1.5138
 HTZ  C39  C   CR6   0  -0.035   1.5955   1.5383   2.6448
 HTZ  C40  C   CR16  0  -0.214   0.3763   1.1371   3.1576
 HTZ  C42  C   CR16  0  -0.308  -0.7741   1.5602   2.5103
 HTZ  CL2  CL  CL    0  -0.123   3.0615   1.0497   3.4337
 HTZ  C45  C   CH2   0  -0.193   0.6225   3.6173  -0.3552
 HTZ  O48  O   OH1   0  -0.664   1.9249   4.1220  -0.4881
 HTZ  C50  C   C     0   0.568  -0.0566  -0.6426  -0.0934
 HTZ  O51  O   O     0  -0.478   0.2110   0.1102  -1.0226
 HTZ  N52  N   NT    0  -0.496   0.9039  -1.3193   0.5599
 HTZ  C53  C   CH2   0  -0.264   2.2867  -1.1835   0.1241
 HTZ  C56  C   CH1   0  -0.065   3.0200  -2.3087   0.8565
 HTZ  C58  C   CH2   0  -0.503   2.2244  -2.4247   2.1541
 HTZ  C61  C   CH2   0  -0.321   0.7851  -2.1939   1.7214
 HTZ  N64  N   NT    0  -0.408   4.4266  -2.0217   1.0597
 HTZ  C65  C   CH2   0  -0.262   5.1110  -1.8074  -0.2066
 HTZ  C68  C   CH2   0  -0.474   6.5468  -1.3195  -0.0571
 HTZ  C71  C   CH2   0  -0.252   7.1061  -0.8871  -1.4070
 HTZ  N74  N   NT    0  -0.407   8.4547  -0.3528  -1.3395
 HTZ  C75  C   CH3   0  -0.528   9.4373  -1.3598  -0.9991
 HTZ  C79  C   CH3   0  -0.520   8.8113   0.2945  -2.5843
 HTZ  C83  C   CH3   0  -0.542   5.0642  -3.0649   1.8382
 HTZ  H1   H   HCR6  0   0.276  -7.0512  -0.5126   0.8957
 HTZ  H2   H   HCR5  0   0.285  -2.3366   4.3642  -1.5280
 HTZ  H3   H   HCR6  0   0.254  -2.1337  -1.3529  -2.3411
 HTZ  H4   H   HCR6  0   0.253  -2.6931  -3.0216  -4.0356
 HTZ  H5   H   HCR6  0   0.252  -3.8696  -2.3580  -6.1134
 HTZ  H6   H   HCR6  0   0.252  -4.4725   0.0226  -6.4615
 HTZ  H7   H   HCR6  0   0.288  -4.0710  -3.2103   2.4348
 HTZ  H9   H   HCR6  0   0.255  -5.3346   0.7808  -0.3138
 HTZ  H10  H   HCR6  0   0.245  -3.9298   1.6991  -4.7519
 HTZ  H11  H   HCH2  0   0.296  -2.0821   3.9370   0.8142
 HTZ  H12  H   HCH2  0   0.291  -2.8547   2.4830   1.3965
 HTZ  H13  H   HCR6  0   0.278   2.6480   2.6242   1.1361
 HTZ  H14  H   HCR6  0   0.280   0.3157   0.5136   4.0392
 HTZ  H15  H   HCR6  0   0.265  -1.7365   1.2537   2.9021
 HTZ  H16  H   HCH2  0   0.238   0.3373   3.0130  -1.2256
 HTZ  H17  H   HCH2  0   0.207  -0.1090   4.4346  -0.2833
 HTZ  H18  H   HOH1  0   0.465   1.9855   4.5641  -1.3396
 HTZ  H19  H   HCH2  0   0.255   2.3546  -1.2645  -0.9601
 HTZ  H20  H   HCH2  0   0.243   2.6966  -0.2121   0.4211
 HTZ  H21  H   HCH1  0   0.206   2.8854  -3.2416   0.2770
 HTZ  H22  H   HCH2  0   0.262   2.3296  -3.3874   2.6514
 HTZ  H23  H   HCH2  0   0.248   2.5478  -1.6435   2.8437
 HTZ  H24  H   HCH2  0   0.265   0.2023  -1.7335   2.5197
 HTZ  H25  H   HCH2  0   0.253   0.3250  -3.1490   1.4477
 HTZ  H27  H   HCH2  0   0.188   5.0986  -2.7199  -0.8299
 HTZ  H28  H   HCH2  0   0.236   4.5626  -1.0478  -0.7694
 HTZ  H29  H   HCH2  0   0.224   6.5726  -0.4731   0.6346
 HTZ  H30  H   HCH2  0   0.230   7.1709  -2.1053   0.3715
 HTZ  H31  H   HCH2  0   0.184   7.0420  -1.7313  -2.1179
 HTZ  H32  H   HCH2  0   0.226   6.4601  -0.1007  -1.8091
 HTZ  H34  H   HCH3  0   0.189   9.4842  -2.1810  -1.7328
 HTZ  H35  H   HCH3  0   0.233  10.4278  -0.9054  -0.9475
 HTZ  H36  H   HCH3  0   0.235   9.2316  -1.7983  -0.0233
 HTZ  H37  H   HCH3  0   0.231   8.1056   1.0953  -2.8098
 HTZ  H38  H   HCH3  0   0.231   9.8050   0.7380  -2.5036
 HTZ  H39  H   HCH3  0   0.189   8.8240  -0.3940  -3.4446
 HTZ  H40  H   HCH3  0   0.190   5.0786  -4.0396   1.3244
 HTZ  H41  H   HCH3  0   0.242   6.0933  -2.7959   2.0692
 HTZ  H42  H   HCH3  0   0.245   4.5563  -3.1977   2.7920
 HTZ  H43  H   HNR5  0   0.429  -1.5471  -2.5373   1.4973
 HTZ  CL1  CL  CL    0  -0.130  -6.8893  -2.7929   2.5524

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
 HTZ  C79  N74  single    1.448  0.020  1.448
 HTZ  C75  N74  single    1.448  0.020  1.448
 HTZ  N74  C71  single    1.452  0.020  1.452
 HTZ  C24  C22  aromatic  1.387  0.020  1.387
 HTZ  C24  C26  aromatic  1.389  0.020  1.389
 HTZ  C71  C68  single    1.524  0.020  1.524
 HTZ  C22  C21  aromatic  1.397  0.020  1.397
 HTZ  C26  C28  aromatic  1.389  0.020  1.389
 HTZ  C68  C65  single    1.524  0.020  1.524
 HTZ  C21  C20  single    1.463  0.020  1.463
 HTZ  C21  C30  aromatic  1.398  0.020  1.398
 HTZ  N19  C20  aromatic  1.370  0.020  1.370
 HTZ  N19  C17  aromatic  1.303  0.020  1.303
 HTZ  C28  C30  aromatic  1.387  0.020  1.387
 HTZ  C20  C15  aromatic  1.377  0.020  1.377
 HTZ  C65  N64  single    1.455  0.020  1.455
 HTZ  C17  N16  aromatic  1.351  0.020  1.351
 HTZ  N64  C83  single    1.449  0.020  1.449
 HTZ  N64  C56  single    1.450  0.020  1.450
 HTZ  C15  N16  aromatic  1.371  0.020  1.371
 HTZ  C15  C9   single    1.457  0.020  1.457
 HTZ  N16  C32  single    1.451  0.020  1.451
 HTZ  C11  C13  aromatic  1.377  0.020  1.377
 HTZ  C11  C10  aromatic  1.399  0.020  1.399
 HTZ  C13  C2   aromatic  1.406  0.020  1.406
 HTZ  C53  C56  single    1.530  0.020  1.530
 HTZ  C53  N52  single    1.456  0.020  1.456
 HTZ  C56  C58  single    1.526  0.020  1.526
 HTZ  C42  C40  aromatic  1.386  0.020  1.386
 HTZ  C42  C35  aromatic  1.389  0.020  1.389
 HTZ  C9   C10  aromatic  1.425  0.020  1.425
 HTZ  C9   C8   aromatic  1.378  0.020  1.378
 HTZ  C10  C5   aromatic  1.406  0.020  1.406
 HTZ  C32  C35  single    1.508  0.020  1.508
 HTZ  C40  C39  aromatic  1.382  0.020  1.382
 HTZ  C2   CL1  single    1.736  0.020  1.736
 HTZ  C2   C3   aromatic  1.377  0.020  1.377
 HTZ  C35  C36  aromatic  1.400  0.020  1.400
 HTZ  C58  C61  single    1.521  0.020  1.521
 HTZ  N52  C50  single    1.344  0.020  1.344
 HTZ  N52  C61  single    1.459  0.020  1.459
 HTZ  C8   C50  single    1.485  0.020  1.485
 HTZ  C8   N6   aromatic  1.372  0.020  1.372
 HTZ  C5   C3   aromatic  1.395  0.020  1.395
 HTZ  C5   N6   aromatic  1.359  0.020  1.359
 HTZ  C39  CL2  single    1.735  0.020  1.735
 HTZ  C39  C37  aromatic  1.384  0.020  1.384
 HTZ  C50  O51  double    1.225  0.020  1.225
 HTZ  C36  C37  aromatic  1.389  0.020  1.389
 HTZ  C36  C45  single    1.504  0.020  1.504
 HTZ  O48  C45  single    1.403  0.020  1.403
 HTZ  C13  H1   single    0.930  0.020  1.080
 HTZ  C17  H2   single    0.930  0.020  1.080
 HTZ  C22  H3   single    0.930  0.020  1.080
 HTZ  C24  H4   single    0.930  0.020  1.080
 HTZ  C26  H5   single    0.930  0.020  1.080
 HTZ  C28  H6   single    0.930  0.020  1.080
 HTZ  C3   H7   single    0.930  0.020  1.080
 HTZ  C11  H9   single    0.930  0.020  1.080
 HTZ  C30  H10  single    0.930  0.020  1.080
 HTZ  C32  H11  single    0.970  0.020  1.090
 HTZ  C32  H12  single    0.970  0.020  1.090
 HTZ  C37  H13  single    0.930  0.020  1.080
 HTZ  C40  H14  single    0.930  0.020  1.080
 HTZ  C42  H15  single    0.930  0.020  1.080
 HTZ  C45  H16  single    0.970  0.020  1.090
 HTZ  C45  H17  single    0.970  0.020  1.090
 HTZ  O48  H18  single    0.850  0.020  0.980
 HTZ  C53  H19  single    0.970  0.020  1.090
 HTZ  C53  H20  single    0.970  0.020  1.090
 HTZ  C56  H21  single    0.970  0.020  1.090
 HTZ  C58  H22  single    0.970  0.020  1.090
 HTZ  C58  H23  single    0.970  0.020  1.090
 HTZ  C61  H24  single    0.970  0.020  1.090
 HTZ  C61  H25  single    0.970  0.020  1.090
 HTZ  C65  H27  single    0.970  0.020  1.090
 HTZ  C65  H28  single    0.970  0.020  1.090
 HTZ  C68  H29  single    0.970  0.020  1.090
 HTZ  C68  H30  single    0.970  0.020  1.090
 HTZ  C71  H31  single    0.970  0.020  1.090
 HTZ  C71  H32  single    0.970  0.020  1.090
 HTZ  C75  H34  single    0.970  0.020  1.090
 HTZ  C75  H35  single    0.970  0.020  1.090
 HTZ  C75  H36  single    0.970  0.020  1.090
 HTZ  C79  H37  single    0.970  0.020  1.090
 HTZ  C79  H38  single    0.970  0.020  1.090
 HTZ  C79  H39  single    0.970  0.020  1.090
 HTZ  C83  H40  single    0.970  0.020  1.090
 HTZ  C83  H41  single    0.970  0.020  1.090
 HTZ  C83  H42  single    0.970  0.020  1.090
 HTZ  N6   H43  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
 HTZ  N6   C5   C3   129.89  3.000
 HTZ  N6   C5   C10  107.53  3.000
 HTZ  C3   C5   C10  122.58  3.000
 HTZ  C50  C8   C9   124.20  3.000
 HTZ  C50  C8   N6   127.14  3.000
 HTZ  C9   C8   N6   108.63  3.000
 HTZ  C11  C10  C9   133.63  3.000
 HTZ  C9   C10  C5   107.00  3.000
 HTZ  C11  C10  C5   119.36  3.000
 HTZ  H1   C13  C11  120.29  3.000
 HTZ  H1   C13  C2   119.66  3.000
 HTZ  C11  C13  C2   120.06  3.000
 HTZ  N16  C15  C9   122.49  3.000
 HTZ  C9   C15  C20  131.64  3.000
 HTZ  N16  C15  C20  105.30  3.000
 HTZ  H2   C17  N19  125.99  3.000
 HTZ  H2   C17  N16  122.05  3.000
 HTZ  N19  C17  N16  111.96  3.000
 HTZ  N19  C20  C21  120.94  3.000
 HTZ  N19  C20  C15  109.67  3.000
 HTZ  C21  C20  C15  129.38  3.000
 HTZ  C30  C21  C22  118.11  3.000
 HTZ  C30  C21  C20  119.64  3.000
 HTZ  C22  C21  C20  122.25  3.000
 HTZ  H3   C22  C24  119.03  3.000
 HTZ  H3   C22  C21  120.15  3.000
 HTZ  C24  C22  C21  120.83  3.000
 HTZ  H4   C24  C26  120.07  3.000
 HTZ  H4   C24  C22  119.41  3.000
 HTZ  C26  C24  C22  120.52  3.000
 HTZ  H5   C26  C28  120.44  3.000
 HTZ  H5   C26  C24  120.37  3.000
 HTZ  C28  C26  C24  119.19  3.000
 HTZ  H6   C28  C30  119.54  3.000
 HTZ  H6   C28  C26  120.09  3.000
 HTZ  C30  C28  C26  120.37  3.000
 HTZ  C3   C2   CL1  118.89  3.000
 HTZ  C3   C2   C13  122.91  3.000
 HTZ  CL1  C2   C13  118.19  3.000
 HTZ  H7   C3   C2   121.93  3.000
 HTZ  H7   C3   C5   121.95  3.000
 HTZ  C2   C3   C5   116.12  3.000
 HTZ  H43  N6   C8   126.30  3.000
 HTZ  H43  N6   C5   123.46  3.000
 HTZ  C8   N6   C5   109.99  3.000
 HTZ  C15  C9   C10  123.24  3.000
 HTZ  C10  C9   C8   106.85  3.000
 HTZ  C15  C9   C8   129.91  3.000
 HTZ  H9   C11  C13  120.17  3.000
 HTZ  H9   C11  C10  120.86  3.000
 HTZ  C13  C11  C10  118.97  3.000
 HTZ  C32  N16  C17  125.80  3.000
 HTZ  C32  N16  C15  126.91  3.000
 HTZ  C17  N16  C15  107.16  3.000
 HTZ  C20  N19  C17  105.91  3.000
 HTZ  H10  C30  C28  119.62  3.000
 HTZ  H10  C30  C21  119.41  3.000
 HTZ  C28  C30  C21  120.97  3.000
 HTZ  H12  C32  H11  106.28  3.000
 HTZ  H12  C32  C35  109.31  3.000
 HTZ  H11  C32  C35  110.52  3.000
 HTZ  H12  C32  N16  108.51  3.000
 HTZ  H11  C32  N16  106.59  3.000
 HTZ  C35  C32  N16  115.24  3.000
 HTZ  C42  C35  C36  119.17  3.000
 HTZ  C36  C35  C32  122.52  3.000
 HTZ  C42  C35  C32  118.26  3.000
 HTZ  C45  C36  C37  119.69  3.000
 HTZ  C45  C36  C35  120.97  3.000
 HTZ  C37  C36  C35  119.33  3.000
 HTZ  H13  C37  C39  119.66  3.000
 HTZ  H13  C37  C36  120.25  3.000
 HTZ  C39  C37  C36  120.09  3.000
 HTZ  CL2  C39  C40  119.66  3.000
 HTZ  CL2  C39  C37  118.81  3.000
 HTZ  C40  C39  C37  121.52  3.000
 HTZ  H14  C40  C42  120.68  3.000
 HTZ  H14  C40  C39  121.28  3.000
 HTZ  C42  C40  C39  118.04  3.000
 HTZ  H15  C42  C40  118.81  3.000
 HTZ  H15  C42  C35  119.35  3.000
 HTZ  C40  C42  C35  121.84  3.000
 HTZ  H17  C45  H16  106.76  3.000
 HTZ  H17  C45  O48  110.88  3.000
 HTZ  H16  C45  O48  111.36  3.000
 HTZ  H17  C45  C36  109.09  3.000
 HTZ  H16  C45  C36  108.42  3.000
 HTZ  O48  C45  C36  110.22  3.000
 HTZ  H18  O48  C45  107.93  3.000
 HTZ  N52  C50  O51  121.45  3.000
 HTZ  O51  C50  C8   117.61  3.000
 HTZ  N52  C50  C8   120.94  3.000
 HTZ  C61  N52  C53  111.81  3.000
 HTZ  C61  N52  C50  129.09  3.000
 HTZ  C53  N52  C50  119.08  3.000
 HTZ  H20  C53  H19  108.21  3.000
 HTZ  H20  C53  C56  110.06  3.000
 HTZ  H19  C53  C56  113.08  3.000
 HTZ  H20  C53  N52  110.91  3.000
 HTZ  H19  C53  N52  110.50  3.000
 HTZ  C56  C53  N52  104.08  3.000
 HTZ  H21  C56  N64  110.99  3.000
 HTZ  H21  C56  C58  108.53  3.000
 HTZ  N64  C56  C58  113.67  3.000
 HTZ  H21  C56  C53  108.13  3.000
 HTZ  C58  C56  C53  102.30  3.000
 HTZ  N64  C56  C53  112.74  3.000
 HTZ  H23  C58  H22  108.41  3.000
 HTZ  H23  C58  C61  110.60  3.000
 HTZ  H22  C58  C61  110.83  3.000
 HTZ  H23  C58  C56  109.17  3.000
 HTZ  H22  C58  C56  113.90  3.000
 HTZ  C61  C58  C56  103.88  3.000
 HTZ  H25  C61  H24  109.08  3.000
 HTZ  H25  C61  C58  109.67  3.000
 HTZ  H24  C61  C58  111.20  3.000
 HTZ  H25  C61  N52  110.99  3.000
 HTZ  H24  C61  N52  111.92  3.000
 HTZ  C58  C61  N52  103.91  3.000
 HTZ  C83  N64  C65  111.49  3.000
 HTZ  C83  N64  C56  111.08  3.000
 HTZ  C65  N64  C56  111.31  3.000
 HTZ  H28  C65  H27  106.13  3.000
 HTZ  H28  C65  C68  107.51  3.000
 HTZ  H27  C65  C68  109.29  3.000
 HTZ  H28  C65  N64  108.33  3.000
 HTZ  H27  C65  N64  111.34  3.000
 HTZ  C68  C65  N64  113.88  3.000
 HTZ  H30  C68  H29  107.19  3.000
 HTZ  H30  C68  C71  110.02  3.000
 HTZ  H29  C68  C71  109.39  3.000
 HTZ  H30  C68  C65  110.30  3.000
 HTZ  H29  C68  C65  109.40  3.000
 HTZ  C71  C68  C65  110.47  3.000
 HTZ  H32  C71  H31  106.16  3.000
 HTZ  H32  C71  N74  107.51  3.000
 HTZ  H31  C71  N74  111.39  3.000
 HTZ  H32  C71  C68  108.23  3.000
 HTZ  H31  C71  C68  109.37  3.000
 HTZ  N74  C71  C68  113.83  3.000
 HTZ  C79  N74  C75  110.24  3.000
 HTZ  C75  N74  C71  112.67  3.000
 HTZ  C79  N74  C71  110.69  3.000
 HTZ  H36  C75  H35  107.27  3.000
 HTZ  H36  C75  H34  107.72  3.000
 HTZ  H35  C75  H34  107.64  3.000
 HTZ  H36  C75  N74  111.25  3.000
 HTZ  H35  C75  N74  109.74  3.000
 HTZ  H34  C75  N74  112.99  3.000
 HTZ  H39  C79  H38  107.53  3.000
 HTZ  H39  C79  H37  107.74  3.000
 HTZ  H38  C79  H37  107.82  3.000
 HTZ  H39  C79  N74  113.25  3.000
 HTZ  H38  C79  N74  110.03  3.000
 HTZ  H37  C79  N74  110.27  3.000
 HTZ  H42  C83  H41  106.58  3.000
 HTZ  H42  C83  H40  107.86  3.000
 HTZ  H41  C83  H40  107.77  3.000
 HTZ  H42  C83  N64  110.68  3.000
 HTZ  H41  C83  N64  110.62  3.000
 HTZ  H40  C83  N64  113.08  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
 HTZ  CONST_01  C13  C11  C10  C5      0.00   0.0  0
 HTZ  CONST_02  C15  C9   C10  C5    180.00   0.0  0
 HTZ  CONST_03  C8   C9   C10  C5      0.00   0.0  0
 HTZ  CONST_04  C13  C2   C3   C5      0.00   0.0  0
 HTZ  CONST_05  C9   C8   N6   C5      0.00   0.0  0
 HTZ  CONST_08  C11  C10  C9   C8    180.00   0.0  0
 HTZ  CONST_09  C10  C5   N6   C8      0.00   0.0  0
 HTZ  CONST_10  C3   C5   N6   C8    180.00   0.0  0
 HTZ  CONST_11  C2   C13  C11  C10     0.00   0.0  0
 HTZ  CONST_14  N6   C8   C9   C10     0.00   0.0  0
 HTZ  CONST_15  C2   C3   C5   C10     0.00   0.0  0
 HTZ  CONST_16  C9   C10  C11  C13   180.00   0.0  0
 HTZ  CONST_19  C17  N19  C20  C15     0.00   0.0  0
 HTZ  CONST_20  N19  C17  N16  C15     0.00   0.0  0
 HTZ  CONST_21  C11  C10  C9   C15     0.00   0.0  0
 HTZ  CONST_22  N6   C8   C9   C15   180.00   0.0  0
 HTZ  CONST_23  C21  C20  N19  C17   180.00   0.0  0
 HTZ  CONST_24  C20  C15  N16  C17     0.00   0.0  0
 HTZ  CONST_25  C9   C15  N16  C17   180.00   0.0  0
 HTZ  CONST_26  C24  C22  C21  C20   180.00   0.0  0
 HTZ  CONST_27  C28  C30  C21  C20   180.00   0.0  0
 HTZ  CONST_28  N16  C17  N19  C20     0.00   0.0  0
 HTZ  CONST_29  C26  C24  C22  C21     0.00   0.0  0
 HTZ  CONST_30  N16  C15  C20  C21   180.00   0.0  0
 HTZ  CONST_31  C9   C15  C20  C21     0.00   0.0  0
 HTZ  CONST_32  C26  C28  C30  C21     0.00   0.0  0
 HTZ  CONST_33  C28  C26  C24  C22     0.00   0.0  0
 HTZ  CONST_35  C28  C30  C21  C22     0.00   0.0  0
 HTZ  CONST_36  C30  C21  C22  C24     0.00   0.0  0
 HTZ  CONST_37  C30  C28  C26  C24     0.00   0.0  0
 HTZ  CONST_38  N6   C5   C3   C2    180.00   0.0  0
 HTZ  CONST_39  C11  C13  C2   C3      0.00   0.0  0
 HTZ  CONST_40  C11  C10  C5   C3      0.00   0.0  0
 HTZ  CONST_41  C9   C10  C5   C3    180.00   0.0  0
 HTZ  CONST_42  C11  C10  C5   N6    180.00   0.0  0
 HTZ  CONST_43  C9   C10  C5   N6      0.00   0.0  0
 HTZ  CONST_44  N19  C20  C15  C9    180.00   0.0  0
 HTZ  CONST_45  N19  C20  C15  N16     0.00   0.0  0
 HTZ  CONST_47  C39  C40  C42  C35     0.00   0.0  0
 HTZ  CONST_48  C39  C37  C36  C35     0.00   0.0  0
 HTZ  CONST_49  C40  C42  C35  C36     0.00   0.0  0
 HTZ  CONST_50  C40  C39  C37  C36     0.00   0.0  0
 HTZ  CONST_51  C42  C40  C39  C37     0.00   0.0  0
 HTZ  CONST_52  C42  C35  C36  C37     0.00   0.0  0
 HTZ  CONST_53  CL1  C2   C3   C5    180.00   0.0  0
 HTZ  CONST_54  C50  C8   N6   C5    180.00   0.0  0
 HTZ  CONST_55  C50  C8   C9   C10   180.00   0.0  0
 HTZ  CONST_56  C50  C8   C9   C15     0.00   0.0  0
 HTZ  CONST_57  C32  N16  C15  C20   180.00   0.0  0
 HTZ  CONST_58  C11  C13  C2   CL1   180.00   0.0  0
 HTZ  CONST_59  C32  N16  C15  C9      0.00   0.0  0
 HTZ  CONST_60  C32  N16  C17  N19   180.00   0.0  0
 HTZ  CONST_61  C40  C42  C35  C32   180.00   0.0  0
 HTZ  CONST_62  C37  C36  C35  C32   180.00   0.0  0
 HTZ  CONST_63  CL2  C39  C37  C36   180.00   0.0  0
 HTZ  CONST_64  C45  C36  C37  C39   180.00   0.0  0
 HTZ  CONST_65  CL2  C39  C40  C42   180.00   0.0  0
 HTZ  CONST_66  C45  C36  C35  C42   180.00   0.0  0
 HTZ  CONST_67  C53  N52  C50  C8    180.00   0.0  0
 HTZ  CONST_68  C61  N52  C50  C8      0.00   0.0  0
 HTZ  CONST_69  H9   C11  C10  C5    180.00   0.0  0
 HTZ  CONST_70  H1   C13  C11  C10   180.00   0.0  0
 HTZ  CONST_71  H7   C3   C5   C10   180.00   0.0  0
 HTZ  CONST_72  H43  N6   C5   C10   180.00   0.0  0
 HTZ  CONST_73  H2   C17  N16  C15   180.00   0.0  0
 HTZ  CONST_74  H3   C22  C21  C20     0.00   0.0  0
 HTZ  CONST_75  H10  C30  C21  C20     0.00   0.0  0
 HTZ  CONST_76  H4   C24  C22  C21   180.00   0.0  0
 HTZ  CONST_77  H6   C28  C30  C21   180.00   0.0  0
 HTZ  CONST_78  H5   C26  C24  C22   180.00   0.0  0
 HTZ  CONST_79  H14  C40  C42  C35   180.00   0.0  0
 HTZ  CONST_80  H13  C37  C36  C35   180.00   0.0  0
 HTZ  CONST_81  H15  C42  C35  C36   180.00   0.0  0
 HTZ  CONST_82  C53  N52  C50  O51     0.00   0.0  0
 HTZ  CONST_83  C61  N52  C50  O51   180.00   0.0  0
 HTZ  Var_01    C56  C58  C61  N52   -29.21  30.0  1
 HTZ  Var_02    C58  C61  N52  C53     9.48  30.0  1
 HTZ  Var_03    C61  N52  C53  C56    14.06  30.0  1
 HTZ  Var_04    C35  C32  N16  C15    65.44  30.0  2
 HTZ  Var_05    N52  C50  C8   N6    -13.45  30.0  2
 HTZ  Var_06    C42  C35  C32  N16  -120.52  30.0  2
 HTZ  Var_07    O48  C45  C36  C35   166.37  30.0  2
 HTZ  Var_08    C68  C65  N64  C56   172.27  30.0  2
 HTZ  Var_09    H40  C83  N64  C56    64.56  30.0  3
 HTZ  Var_10    C71  C68  C65  N64  -170.01  30.0  1
 HTZ  Var_11    N74  C71  C68  C65   177.46  30.0  1
 HTZ  Var_12    C79  N74  C71  C68  -167.76  30.0  2
 HTZ  Var_13    H37  C79  N74  C71    58.18  30.0  3
 HTZ  Var_14    H34  C75  N74  C71    60.67  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
 HTZ  chir_01  C56  N64  C53  C58  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
 HTZ  plan-1  C15  0.020
 HTZ  plan-1  C17  0.020
 HTZ  plan-1  C20  0.020
 HTZ  plan-1  C21  0.020
 HTZ  plan-1  C9   0.020
 HTZ  plan-1  N16  0.020
 HTZ  plan-1  N19  0.020
 HTZ  plan-1  C32  0.020
 HTZ  plan-1  H2   0.020
 HTZ  plan-2  C20  0.020
 HTZ  plan-2  C21  0.020
 HTZ  plan-2  C22  0.020
 HTZ  plan-2  C24  0.020
 HTZ  plan-2  C26  0.020
 HTZ  plan-2  C28  0.020
 HTZ  plan-2  C30  0.020
 HTZ  plan-2  H3   0.020
 HTZ  plan-2  H4   0.020
 HTZ  plan-2  H5   0.020
 HTZ  plan-2  H6   0.020
 HTZ  plan-2  H10  0.020
 HTZ  plan-3  C32  0.020
 HTZ  plan-3  C35  0.020
 HTZ  plan-3  C36  0.020
 HTZ  plan-3  C37  0.020
 HTZ  plan-3  C39  0.020
 HTZ  plan-3  C40  0.020
 HTZ  plan-3  C42  0.020
 HTZ  plan-3  CL2  0.020
 HTZ  plan-3  C45  0.020
 HTZ  plan-3  H13  0.020
 HTZ  plan-3  H14  0.020
 HTZ  plan-3  H15  0.020
 HTZ  plan-4  C5   0.020
 HTZ  plan-4  C8   0.020
 HTZ  plan-4  C10  0.020
 HTZ  plan-4  C13  0.020
 HTZ  plan-4  C15  0.020
 HTZ  plan-4  C2   0.020
 HTZ  plan-4  C3   0.020
 HTZ  plan-4  N6   0.020
 HTZ  plan-4  C9   0.020
 HTZ  plan-4  C11  0.020
 HTZ  plan-4  C50  0.020
 HTZ  plan-4  H1   0.020
 HTZ  plan-4  H7   0.020
 HTZ  plan-4  H9   0.020
 HTZ  plan-4  H43  0.020
 HTZ  plan-4  CL1  0.020
 HTZ  plan-5  C8   0.020
 HTZ  plan-5  C50  0.020
 HTZ  plan-5  O51  0.020
 HTZ  plan-5  N52  0.020
 HTZ  plan-5  C53  0.020
 HTZ  plan-5  C61  0.020

