# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:32:06 2022
#   Inital geometry file: a 170 line input string
#   Ligand name: 2-{(S)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCCC(=O)Nc1cccc(c1)[C@H](OCCN2CCCCC2)c3sc4c(c3)nccc4C(O)=O
#
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
 HZM  HZM  '2-{(S)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid'  ligand  72  37  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HZM
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
 HZM  C02  C  C      0   0.419    5.8169   2.0098   0.7016
 HZM  C04  C  CR6    0   0.002    4.7334   2.5655  -0.2075
 HZM  C05  C  CR56   0  -0.236    3.5607   1.8561  -0.4396
 HZM  C06  C  CR56   0   0.271    2.5669   2.3842  -1.2873
 HZM  C07  C  CR15   0  -0.239    1.4417   1.5026  -1.4104
 HZM  C08  C  CR5    0  -0.163    1.5976   0.3789  -0.6772
 HZM  C09  C  CH1    0  -0.068    0.6235  -0.7534  -0.5004
 HZM  C10  C  C      0   0.145   -0.2351  -0.5152   0.7212
 HZM  C11  C  C1     0  -0.328    0.2085  -0.8580   1.9921
 HZM  C12  C  C1     0  -0.227   -0.6008  -0.5825   3.0853
 HZM  C13  C  C1     0  -0.359   -1.8344   0.0217   2.9200
 HZM  C14  C  C      0   0.393   -2.2876   0.3636   1.6437
 HZM  C16  C  C      0   0.561   -4.2460   1.3715   0.4692
 HZM  C17  C  CH2    0  -0.594   -5.5924   1.9745   0.8104
 HZM  C18  C  CH2    0  -0.443   -6.5567   2.0065  -0.3654
 HZM  C19  C  CH2    0  -0.250   -7.8874   2.6196   0.0498
 HZM  C21  C  CH3    0  -0.520  -10.1939   2.9402  -0.4655
 HZM  C22  C  CH3    0  -0.527   -8.5581   3.4246  -2.1218
 HZM  C24  C  C1     0  -0.383   -1.4735   0.0912   0.5439
 HZM  C36  C  CR16   0  -0.092    3.8060   4.2394  -1.6705
 HZM  C37  C  CR16   0  -0.391    4.8398   3.7890  -0.8474
 HZM  N15  N  NH1    0  -0.752   -3.5528   0.9494   1.5605
 HZM  N20  N  NT     0  -0.408   -8.8951   2.5820  -0.9938
 HZM  N35  N  N      0  -0.438    2.6910   3.5654  -1.8960
 HZM  O01  O  O      0  -0.575    5.5588   0.8964   1.1998
 HZM  O03  O  OC    -1  -0.575    6.8347   2.7011   0.8600
 HZM  O23  O  O      0  -0.467   -3.8278   1.2915  -0.6714
 HZM  O25  O  O2     0  -0.473    1.2986  -1.9713  -0.3542
 HZM  S34  S  S2     0   0.224    3.1117   0.3085   0.1856
 HZM  H1   H  HCR5   0   0.261    0.5739   1.7198  -2.0186
 HZM  H2   H  HCH1   0   0.255   -0.0328  -0.7697  -1.3833
 HZM  H3   H  H      0   0.251    1.1676  -1.3360   2.1391
 HZM  H4   H  H      0   0.261   -0.2679  -0.8417   4.0817
 HZM  H5   H  H      0   0.269   -2.4543   0.2242   3.7856
 HZM  H6   H  HCH2   0   0.262   -6.0353   1.4296   1.6492
 HZM  H7   H  HCH2   0   0.280   -5.4142   2.9918   1.1776
 HZM  H8   H  HCH2   0   0.236   -6.1106   2.5724  -1.1844
 HZM  H9   H  HCH2   0   0.230   -6.7322   0.9929  -0.7348
 HZM  H10  H  HCH2   0   0.226   -8.2747   2.0579   0.9057
 HZM  H11  H  HCH2   0   0.184   -7.7178   3.6511   0.4098
 HZM  H12  H  HCH3   0   0.189  -10.2377   3.9707  -0.0783
 HZM  H13  H  HCH3   0   0.232  -10.9541   2.8470  -1.2426
 HZM  H14  H  HCH3   0   0.231  -10.4678   2.2693   0.3502
 HZM  H15  H  HCH3   0   0.236   -7.6357   3.0937  -2.5983
 HZM  H16  H  HCH3   0   0.233   -9.3476   3.3698  -2.8722
 HZM  H17  H  HCH3   0   0.189   -8.4316   4.4840  -1.8452
 HZM  H18  H  H      0   0.277   -1.7993   0.3419  -0.4533
 HZM  H19  H  HCH2   0   0.217    0.9946  -2.6563  -2.2767
 HZM  H20  H  HCH2   0   0.230    2.4848  -1.7502  -2.0517
 HZM  H22  H  HCR6   0   0.256    3.8980   5.1990  -2.1678
 HZM  H23  H  HCR6   0   0.260    5.7219   4.3996  -0.7117
 HZM  H24  H  HNH1   0   0.416   -4.0187   1.0697   2.4474
 HZM  C27  C  CH2    0  -0.293    2.6096  -3.7328  -1.3108
 HZM  N28  N  NR6    0  -0.406    1.9119  -4.7623  -0.5691
 HZM  C33  C  C      0  -0.274    2.7893  -5.9031  -0.3707
 HZM  C32  C  C      0  -0.439    2.1462  -6.9718   0.4992
 HZM  C31  C  C      0  -0.439    0.8155  -7.4175  -0.0918
 HZM  C30  C  C      0  -0.437   -0.0660  -6.2002  -0.3317
 HZM  C29  C  C      0  -0.281    0.6539  -5.1584  -1.1763
 HZM  H21  H  HCH2   0   0.195    2.9509  -4.0918  -2.2985
 HZM  H25  H  HCH2   0   0.234    3.5135  -3.4696  -0.7528
 HZM  H27  H  H      0   0.179    3.0821  -6.3531  -1.3378
 HZM  H28  H  H      0   0.231    3.7129  -5.5523   0.0982
 HZM  H29  H  H      0   0.228    2.8337  -7.8149   0.5968
 HZM  H30  H  H      0   0.214    1.9877  -6.5702   1.5047
 HZM  H31  H  H      0   0.209    0.9926  -7.9319  -1.0427
 HZM  H32  H  H      0   0.229    0.3182  -8.1336   0.5661
 HZM  H33  H  H      0   0.229   -0.9963  -6.4818  -0.8300
 HZM  H34  H  H      0   0.214   -0.3410  -5.7513   0.6277
 HZM  H35  H  H      0   0.240    0.0085  -4.2843  -1.2731
 HZM  H36  H  H      0   0.178    0.8054  -5.5579  -2.1968
 HZM  C26  C  CH2    0  -0.198    1.8135  -2.4727  -1.5691

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
 HZM  C26  O25  single    1.412  0.020  1.412
 HZM  O25  C09  single    1.400  0.020  1.400
 HZM  C07  C08  aromatic  1.351  0.020  1.351
 HZM  C07  C06  aromatic  1.435  0.020  1.435
 HZM  C09  C08  single    1.504  0.020  1.504
 HZM  C09  C10  single    1.512  0.020  1.512
 HZM  N35  C06  aromatic  1.335  0.020  1.335
 HZM  N35  C36  aromatic  1.322  0.020  1.322
 HZM  C08  S34  aromatic  1.744  0.020  1.744
 HZM  C06  C05  aromatic  1.409  0.020  1.409
 HZM  C36  C37  aromatic  1.396  0.020  1.396
 HZM  C10  C24  aromatic  1.390  0.020  1.390
 HZM  C10  C11  aromatic  1.389  0.020  1.389
 HZM  O23  C16  double    1.218  0.020  1.218
 HZM  C24  C14  aromatic  1.395  0.020  1.395
 HZM  C16  C17  single    1.514  0.020  1.514
 HZM  C16  N15  single    1.360  0.020  1.360
 HZM  C11  C12  aromatic  1.388  0.020  1.388
 HZM  C17  C18  single    1.521  0.020  1.521
 HZM  C05  S34  aromatic  1.729  0.020  1.729
 HZM  C05  C04  aromatic  1.390  0.020  1.390
 HZM  C14  N15  single    1.397  0.020  1.397
 HZM  C14  C13  aromatic  1.397  0.020  1.397
 HZM  C37  C04  aromatic  1.385  0.020  1.385
 HZM  C18  C19  single    1.523  0.020  1.523
 HZM  C12  C13  aromatic  1.383  0.020  1.383
 HZM  C04  C02  single    1.520  0.020  1.520
 HZM  C19  N20  single    1.451  0.020  1.451
 HZM  C02  O01  deloc     1.247  0.020  1.247
 HZM  C02  O03  deloc     1.241  0.020  1.241
 HZM  N20  C21  single    1.447  0.020  1.447
 HZM  N20  C22  single    1.448  0.020  1.448
 HZM  C07  H1   single    0.930  0.020  1.080
 HZM  C09  H2   single    0.970  0.020  1.090
 HZM  C11  H3   single    0.930  0.020  1.080
 HZM  C12  H4   single    0.930  0.020  1.080
 HZM  C13  H5   single    0.930  0.020  1.080
 HZM  C17  H6   single    0.970  0.020  1.090
 HZM  C17  H7   single    0.970  0.020  1.090
 HZM  C18  H8   single    0.970  0.020  1.090
 HZM  C18  H9   single    0.970  0.020  1.090
 HZM  C19  H10  single    0.970  0.020  1.090
 HZM  C19  H11  single    0.970  0.020  1.090
 HZM  C21  H12  single    0.970  0.020  1.090
 HZM  C21  H13  single    0.970  0.020  1.090
 HZM  C21  H14  single    0.970  0.020  1.090
 HZM  C22  H15  single    0.970  0.020  1.090
 HZM  C22  H16  single    0.970  0.020  1.090
 HZM  C22  H17  single    0.970  0.020  1.090
 HZM  C24  H18  single    0.930  0.020  1.080
 HZM  C26  H19  single    0.970  0.020  1.090
 HZM  C26  H20  single    0.970  0.020  1.090
 HZM  C36  H22  single    0.930  0.020  1.080
 HZM  C37  H23  single    0.930  0.020  1.080
 HZM  N15  H24  single    0.860  0.020  1.020
 HZM  C26  C27  single    1.513  0.020  1.513
 HZM  C27  N28  single    1.448  0.020  1.448
 HZM  N28  C33  single    1.453  0.020  1.453
 HZM  C33  C32  single    1.521  0.020  1.521
 HZM  C32  C31  single    1.523  0.020  1.523
 HZM  C31  C30  single    1.522  0.020  1.522
 HZM  C30  C29  single    1.522  0.020  1.522
 HZM  C29  N28  single    1.452  0.020  1.452
 HZM  C27  H21  single    0.970  0.020  1.090
 HZM  C27  H25  single    0.970  0.020  1.090
 HZM  C33  H27  single    0.970  0.020  1.090
 HZM  C33  H28  single    0.970  0.020  1.090
 HZM  C32  H29  single    0.970  0.020  1.090
 HZM  C32  H30  single    0.970  0.020  1.090
 HZM  C31  H31  single    0.970  0.020  1.090
 HZM  C31  H32  single    0.970  0.020  1.090
 HZM  C30  H33  single    0.970  0.020  1.090
 HZM  C30  H34  single    0.970  0.020  1.090
 HZM  C29  H35  single    0.970  0.020  1.090
 HZM  C29  H36  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
 HZM  O03  C02  O01  128.06  3.000
 HZM  O03  C02  C04  117.23  3.000
 HZM  O01  C02  C04  114.71  3.000
 HZM  C37  C04  C05  116.01  3.000
 HZM  C37  C04  C02  123.01  3.000
 HZM  C05  C04  C02  120.98  3.000
 HZM  S34  C05  C06  111.71  3.000
 HZM  S34  C05  C04  128.00  3.000
 HZM  C06  C05  C04  120.28  3.000
 HZM  N35  C06  C07  125.28  3.000
 HZM  N35  C06  C05  122.72  3.000
 HZM  C07  C06  C05  112.00  3.000
 HZM  H1   C07  C08  124.39  3.000
 HZM  H1   C07  C06  123.65  3.000
 HZM  C08  C07  C06  111.97  3.000
 HZM  S34  C08  C09  118.27  3.000
 HZM  S34  C08  C07  113.72  3.000
 HZM  C09  C08  C07  127.98  3.000
 HZM  H2   C09  O25  111.01  3.000
 HZM  H2   C09  C10  108.18  3.000
 HZM  O25  C09  C10  109.05  3.000
 HZM  H2   C09  C08  107.64  3.000
 HZM  C10  C09  C08  110.13  3.000
 HZM  O25  C09  C08  110.78  3.000
 HZM  C24  C10  C11  120.58  3.000
 HZM  C11  C10  C09  121.27  3.000
 HZM  C24  C10  C09  118.13  3.000
 HZM  H3   C11  C12  119.85  3.000
 HZM  H3   C11  C10  121.11  3.000
 HZM  C12  C11  C10  119.05  3.000
 HZM  H4   C12  C13  119.27  3.000
 HZM  H4   C12  C11  119.89  3.000
 HZM  C13  C12  C11  120.84  3.000
 HZM  H5   C13  C14  119.90  3.000
 HZM  H5   C13  C12  119.75  3.000
 HZM  C14  C13  C12  120.35  3.000
 HZM  N15  C14  C24  124.30  3.000
 HZM  N15  C14  C13  116.81  3.000
 HZM  C24  C14  C13  118.89  3.000
 HZM  O23  C16  N15  123.80  3.000
 HZM  N15  C16  C17  113.33  3.000
 HZM  O23  C16  C17  122.86  3.000
 HZM  H7   C17  H6   105.74  3.000
 HZM  H7   C17  C18  110.03  3.000
 HZM  H6   C17  C18  110.27  3.000
 HZM  H7   C17  C16  107.49  3.000
 HZM  H6   C17  C16  109.54  3.000
 HZM  C18  C17  C16  113.45  3.000
 HZM  H9   C18  H8   107.04  3.000
 HZM  H9   C18  C19  108.98  3.000
 HZM  H8   C18  C19  110.68  3.000
 HZM  H9   C18  C17  110.09  3.000
 HZM  H8   C18  C17  109.39  3.000
 HZM  C19  C18  C17  110.59  3.000
 HZM  H11  C19  H10  106.16  3.000
 HZM  H11  C19  N20  111.40  3.000
 HZM  H10  C19  N20  107.66  3.000
 HZM  H11  C19  C18  109.29  3.000
 HZM  H10  C19  C18  108.41  3.000
 HZM  N20  C19  C18  113.60  3.000
 HZM  H14  C21  H13  107.76  3.000
 HZM  H14  C21  H12  107.60  3.000
 HZM  H13  C21  H12  107.61  3.000
 HZM  H14  C21  N20  110.24  3.000
 HZM  H13  C21  N20  110.13  3.000
 HZM  H12  C21  N20  113.29  3.000
 HZM  H17  C22  H16  107.70  3.000
 HZM  H17  C22  H15  107.72  3.000
 HZM  H16  C22  H15  107.26  3.000
 HZM  H17  C22  N20  112.99  3.000
 HZM  H16  C22  N20  109.78  3.000
 HZM  H15  C22  N20  111.17  3.000
 HZM  H18  C24  C14  120.47  3.000
 HZM  H18  C24  C10  119.24  3.000
 HZM  C14  C24  C10  120.29  3.000
 HZM  H22  C36  N35  116.38  3.000
 HZM  H22  C36  C37  119.53  3.000
 HZM  N35  C36  C37  124.09  3.000
 HZM  H23  C37  C36  119.73  3.000
 HZM  H23  C37  C04  120.23  3.000
 HZM  C36  C37  C04  120.04  3.000
 HZM  H24  N15  C16  115.65  3.000
 HZM  H24  N15  C14  114.58  3.000
 HZM  C16  N15  C14  129.77  3.000
 HZM  C22  N20  C21  110.45  3.000
 HZM  C22  N20  C19  112.55  3.000
 HZM  C21  N20  C19  110.75  3.000
 HZM  C36  N35  C06  116.86  3.000
 HZM  C26  O25  C09  113.27  3.000
 HZM  C08  S34  C05   90.59  3.000
 HZM  H25  C27  H21  106.18  3.000
 HZM  H25  C27  N28  107.92  3.000
 HZM  H21  C27  N28  112.07  3.000
 HZM  H25  C27  C26  108.75  3.000
 HZM  H21  C27  C26  106.30  3.000
 HZM  N28  C27  C26  115.23  3.000
 HZM  C29  N28  C33  111.48  3.000
 HZM  C29  N28  C27  113.40  3.000
 HZM  C33  N28  C27  109.71  3.000
 HZM  H28  C33  H27  106.37  3.000
 HZM  H28  C33  C32  109.71  3.000
 HZM  H27  C33  C32  109.03  3.000
 HZM  H28  C33  N28  108.47  3.000
 HZM  H27  C33  N28  111.10  3.000
 HZM  C32  C33  N28  112.00  3.000
 HZM  H30  C32  H29  107.00  3.000
 HZM  H30  C32  C31  109.72  3.000
 HZM  H29  C32  C31  111.03  3.000
 HZM  H30  C32  C33  109.21  3.000
 HZM  H29  C32  C33  109.11  3.000
 HZM  C31  C32  C33  110.69  3.000
 HZM  H32  C31  H31  106.77  3.000
 HZM  H32  C31  C30  110.83  3.000
 HZM  H31  C31  C30  109.41  3.000
 HZM  H32  C31  C32  110.86  3.000
 HZM  H31  C31  C32  109.46  3.000
 HZM  C30  C31  C32  109.47  3.000
 HZM  H34  C30  H33  106.96  3.000
 HZM  H34  C30  C29  108.94  3.000
 HZM  H33  C30  C29  109.03  3.000
 HZM  H34  C30  C31  109.60  3.000
 HZM  H33  C30  C31  111.04  3.000
 HZM  C29  C30  C31  111.16  3.000
 HZM  H36  C29  H35  106.77  3.000
 HZM  H36  C29  C30  109.24  3.000
 HZM  H35  C29  C30  108.53  3.000
 HZM  H36  C29  N28  111.45  3.000
 HZM  H35  C29  N28  109.33  3.000
 HZM  C30  C29  N28  111.37  3.000
 HZM  C27  C26  H20  107.55  3.000
 HZM  C27  C26  H19  111.30  3.000
 HZM  H20  C26  H19  106.43  3.000
 HZM  C27  C26  O25  109.93  3.000
 HZM  H20  C26  O25  111.57  3.000
 HZM  H19  C26  O25  110.00  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
 HZM  CONST_01  C07  C06  C05  C04   180.00   0.0  0
 HZM  CONST_02  N35  C06  C05  C04     0.00   0.0  0
 HZM  CONST_03  C08  S34  C05  C04   180.00   0.0  0
 HZM  CONST_04  N35  C36  C37  C04     0.00   0.0  0
 HZM  CONST_05  C08  C07  C06  C05     0.00   0.0  0
 HZM  CONST_06  C36  N35  C06  C05     0.00   0.0  0
 HZM  CONST_07  C07  C08  S34  C05     0.00   0.0  0
 HZM  CONST_08  C36  C37  C04  C05     0.00   0.0  0
 HZM  CONST_09  S34  C08  C07  C06     0.00   0.0  0
 HZM  CONST_10  C37  C36  N35  C06     0.00   0.0  0
 HZM  CONST_11  C08  S34  C05  C06     0.00   0.0  0
 HZM  CONST_12  C37  C04  C05  C06     0.00   0.0  0
 HZM  CONST_13  C36  N35  C06  C07   180.00   0.0  0
 HZM  CONST_14  S34  C05  C06  C07     0.00   0.0  0
 HZM  CONST_15  N35  C06  C07  C08   180.00   0.0  0
 HZM  CONST_16  C13  C14  C24  C10     0.00   0.0  0
 HZM  CONST_17  C13  C12  C11  C10     0.00   0.0  0
 HZM  CONST_18  C14  C24  C10  C11     0.00   0.0  0
 HZM  CONST_19  C14  C13  C12  C11     0.00   0.0  0
 HZM  CONST_20  C24  C10  C11  C12     0.00   0.0  0
 HZM  CONST_21  C24  C14  C13  C12     0.00   0.0  0
 HZM  CONST_22  S34  C05  C04  C37   180.00   0.0  0
 HZM  CONST_23  S34  C05  C06  N35   180.00   0.0  0
 HZM  CONST_24  C06  C05  C04  C02   180.00   0.0  0
 HZM  CONST_25  S34  C05  C04  C02     0.00   0.0  0
 HZM  CONST_26  C36  C37  C04  C02   180.00   0.0  0
 HZM  CONST_27  C09  C08  S34  C05   180.00   0.0  0
 HZM  CONST_28  C09  C08  C07  C06   180.00   0.0  0
 HZM  CONST_29  C14  C24  C10  C09   180.00   0.0  0
 HZM  CONST_30  C12  C11  C10  C09   180.00   0.0  0
 HZM  CONST_31  N15  C14  C24  C10   180.00   0.0  0
 HZM  CONST_32  N15  C14  C13  C12   180.00   0.0  0
 HZM  CONST_33  H22  C36  C37  C04   180.00   0.0  0
 HZM  CONST_34  H1   C07  C06  C05   180.00   0.0  0
 HZM  CONST_35  H23  C37  C04  C05   180.00   0.0  0
 HZM  CONST_36  H4   C12  C11  C10   180.00   0.0  0
 HZM  CONST_37  H18  C24  C10  C11   180.00   0.0  0
 HZM  CONST_38  H5   C13  C12  C11   180.00   0.0  0
 HZM  CONST_39  H3   C11  C12  C13   180.00   0.0  0
 HZM  CONST_40  C16  N15  C14  C13   180.00   0.0  0
 HZM  CONST_41  C24  C14  N15  C16     0.00   0.0  0
 HZM  CONST_42  H24  N15  C14  C13     0.00   0.0  0
 HZM  CONST_43  O23  C16  N15  C14     0.00   0.0  0
 HZM  CONST_44  C17  C16  N15  C14   180.00   0.0  0
 HZM  Var_01    C31  C32  C33  N28    56.14  30.0  1
 HZM  Var_02    C31  C30  C29  N28   -56.36  30.0  1
 HZM  Var_03    C30  C29  N28  C33    57.86  30.0  1
 HZM  Var_04    C30  C31  C32  C33   -53.47  30.0  1
 HZM  Var_05    C29  N28  C33  C32   -58.09  30.0  1
 HZM  Var_06    C29  C30  C31  C32    53.86  30.0  1
 HZM  Var_07    O01  C02  C04  C05    -0.00  30.0  2
 HZM  Var_08    C33  N28  C27  C26  -179.06  30.0  3
 HZM  Var_09    N28  C27  C26  O25    53.20  30.0  3
 HZM  Var_10    C27  C26  O25  C09   175.95  30.0  1
 HZM  Var_11    C19  C18  C17  C16   179.83  30.0  3
 HZM  Var_12    N20  C19  C18  C17  -175.20  30.0  3
 HZM  Var_13    O23  C16  C17  C18    20.66  30.0  2
 HZM  Var_14    C21  N20  C19  C18   169.14  30.0  3
 HZM  Var_15    H12  C21  N20  C19    63.03  30.0  3
 HZM  Var_16    H15  C22  N20  C19    62.02  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
 HZM  chir_01  C09  O25  C08  C10  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
 HZM  plan-1  C09  0.020
 HZM  plan-1  C10  0.020
 HZM  plan-1  C11  0.020
 HZM  plan-1  C12  0.020
 HZM  plan-1  C13  0.020
 HZM  plan-1  C14  0.020
 HZM  plan-1  C24  0.020
 HZM  plan-1  N15  0.020
 HZM  plan-1  H3   0.020
 HZM  plan-1  H4   0.020
 HZM  plan-1  H5   0.020
 HZM  plan-1  H18  0.020
 HZM  plan-2  C02  0.020
 HZM  plan-2  C04  0.020
 HZM  plan-2  C05  0.020
 HZM  plan-2  C06  0.020
 HZM  plan-2  C07  0.020
 HZM  plan-2  C08  0.020
 HZM  plan-2  C09  0.020
 HZM  plan-2  C36  0.020
 HZM  plan-2  C37  0.020
 HZM  plan-2  N35  0.020
 HZM  plan-2  S34  0.020
 HZM  plan-2  H1   0.020
 HZM  plan-2  H22  0.020
 HZM  plan-2  H23  0.020
 HZM  plan-3  C14  0.020
 HZM  plan-3  C16  0.020
 HZM  plan-3  C17  0.020
 HZM  plan-3  N15  0.020
 HZM  plan-3  O23  0.020
 HZM  plan-3  H24  0.020
 HZM  plan-4  C02  0.020
 HZM  plan-4  C04  0.020
 HZM  plan-4  O01  0.020
 HZM  plan-4  O03  0.020

