# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:31:45 2022
#   Inital geometry file: a 170 line input string
#   Ligand name: 2-{(R)-(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
 HZV  HZV  '2-{(R)-(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 OK
;

data_comp_HZV
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
 HZV  C02  C  C      0   0.423    3.8392   2.9345  -1.4267
 HZV  C04  C  CR6    0   0.001    2.8557   3.1237  -0.2838
 HZV  C05  C  CR56   0  -0.242    2.1356   2.0505   0.2308
 HZV  C06  C  CR56   0   0.268    1.2141   2.2531   1.2778
 HZV  C07  C  CR15   0  -0.250    0.5845   1.0290   1.6800
 HZV  C08  C  CR5    0  -0.170    1.0259  -0.0264   0.9594
 HZV  C09  C  CH1    0  -0.048    0.5873  -1.4604   1.0741
 HZV  C10  C  C      0   0.113   -0.3051  -1.8270  -0.0920
 HZV  C11  C  C1     0  -0.333    0.2195  -2.3816  -1.2520
 HZV  C12  C  C1     0  -0.225   -0.6348  -2.6716  -2.3074
 HZV  C13  C  C1     0  -0.360   -1.9900  -2.4141  -2.2135
 HZV  C14  C  C      0   0.390   -2.5226  -1.8541  -1.0490
 HZV  C16  C  C      0   0.560   -4.6851  -1.0883  -0.0650
 HZV  C17  C  CH2    0  -0.594   -6.1611  -1.1130  -0.4011
 HZV  C18  C  CH2    0  -0.443   -6.9792  -0.0981   0.3825
 HZV  C19  C  CH2    0  -0.250   -8.4529  -0.1991   0.0124
 HZV  C21  C  CH3    0  -0.527   -9.0843   2.0581   0.5847
 HZV  C22  C  CH3    0  -0.519  -10.7061   0.3196   0.5976
 HZV  C24  C  C1     0  -0.367   -1.6663  -1.5613   0.0119
 HZV  C27  C  CH2    0  -0.301    3.8286  -2.8996   1.9451
 HZV  C29  C  CH2    0  -0.270    5.6162  -2.9921   0.3415
 HZV  C30  C  CH2    0  -0.433    6.3543  -2.2228  -0.7425
 HZV  C31  C  CH2    0  -0.438    7.0142  -0.9771  -0.1687
 HZV  C32  C  CH2    0  -0.454    5.9841  -0.1415   0.5786
 HZV  C33  C  CH2    0  -0.272    5.2387  -0.9852   1.6008
 HZV  C36  C  CR16   0  -0.095    1.6717   4.4694   1.3270
 HZV  C37  C  CR16   0  -0.392    2.6039   4.3571   0.2934
 HZV  N15  N  NH1    0  -0.751   -3.9027  -1.6380  -1.0316
 HZV  N20  N  NT     0  -0.408   -9.3141   0.6479   0.8171
 HZV  N28  N  NT     0  -0.389    4.6315  -2.1565   0.9995
 HZV  N35  N  N      0  -0.438    0.9843   3.4525   1.8177
 HZV  O01  O  O      0  -0.568    3.8798   1.7804  -1.8959
 HZV  O03  O  OC    -1  -0.578    4.4932   3.9277  -1.7819
 HZV  O23  O  O      0  -0.467   -4.2541  -0.6405   0.9820
 HZV  O25  O  O2     0  -0.477    1.6854  -2.3254   1.0771
 HZV  S34  S  S2     0   0.270    2.2271   0.3893  -0.2317
 HZV  H1   H  HCR5   0   0.261   -0.1525   0.9636   2.4688
 HZV  H2   H  HCH1   0   0.248   -0.0002  -1.5503   2.0011
 HZV  H3   H  H      0   0.254    1.2767  -2.5909  -1.3397
 HZV  H4   H  H      0   0.259   -0.2403  -3.1060  -3.2166
 HZV  H5   H  H      0   0.269   -2.6428  -2.6507  -3.0456
 HZV  H6   H  HCH2   0   0.262   -6.3011  -0.9640  -1.4754
 HZV  H7   H  HCH2   0   0.279   -6.5217  -2.1265  -0.1910
 HZV  H8   H  HCH2   0   0.231   -6.8682  -0.2699   1.4547
 HZV  H9   H  HCH2   0   0.235   -6.5982   0.9049   0.1780
 HZV  H10  H  HCH2   0   0.185   -8.5764   0.0077  -1.0665
 HZV  H11  H  HCH2   0   0.225   -8.7754  -1.2341   0.1633
 HZV  H12  H  HCH3   0   0.189   -9.2576   2.3572  -0.4620
 HZV  H13  H  HCH3   0   0.233   -9.7529   2.6483   1.2128
 HZV  H14  H  HCH3   0   0.236   -8.0647   2.3391   0.8460
 HZV  H15  H  HCH3   0   0.231  -10.8853  -0.7320   0.8262
 HZV  H16  H  HCH3   0   0.231  -11.3399   0.9159   1.2556
 HZV  H17  H  HCH3   0   0.189  -11.0388   0.4981  -0.4377
 HZV  H18  H  H      0   0.274   -2.0510  -1.1303   0.9227
 HZV  H19  H  HCH2   0   0.215    2.0058  -2.7855   3.0658
 HZV  H20  H  HCH2   0   0.214    2.6219  -1.2159   2.5621
 HZV  H21  H  HCH2   0   0.193    4.3475  -3.0520   2.9078
 HZV  H22  H  HCH2   0   0.231    3.6450  -3.8996   1.5421
 HZV  H23  H  HCH2   0   0.226    5.1020  -3.8487  -0.1022
 HZV  H24  H  HCH2   0   0.171    6.3530  -3.4057   1.0568
 HZV  H25  H  HCH2   0   0.222    7.0948  -2.8759  -1.2107
 HZV  H26  H  HCH2   0   0.213    5.6396  -1.9373  -1.5196
 HZV  H27  H  HCH2   0   0.203    7.8138  -1.2746   0.5193
 HZV  H28  H  HCH2   0   0.225    7.4865  -0.3905  -0.9602
 HZV  H29  H  HCH2   0   0.214    6.4676   0.6921   1.0945
 HZV  H30  H  HCH2   0   0.246    5.2692   0.2903  -0.1262
 HZV  H31  H  HCH2   0   0.172    5.9365  -1.2717   2.4122
 HZV  H32  H  HCH2   0   0.226    4.4599  -0.3763   2.0637
 HZV  H33  H  HCR6   0   0.255    1.4815   5.4400   1.7724
 HZV  H34  H  HCR6   0   0.258    3.1271   5.2369  -0.0554
 HZV  H35  H  HNH1   0   0.415   -4.3871  -1.9585  -1.8564
 HZV  C26  C  CH2    0  -0.159    2.4898  -2.2541   2.2357

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
 HZV  C30  C31  single    1.522  0.020  1.522
 HZV  C30  C29  single    1.520  0.020  1.520
 HZV  C31  C32  single    1.522  0.020  1.522
 HZV  C29  N28  single    1.449  0.020  1.449
 HZV  C32  C33  single    1.521  0.020  1.521
 HZV  N28  C33  single    1.450  0.020  1.450
 HZV  N28  C27  single    1.446  0.020  1.446
 HZV  C27  C26  single    1.514  0.020  1.514
 HZV  C26  O25  single    1.412  0.020  1.412
 HZV  O25  C09  single    1.398  0.020  1.398
 HZV  C07  C08  aromatic  1.352  0.020  1.352
 HZV  C07  C06  aromatic  1.434  0.020  1.434
 HZV  C09  C08  single    1.504  0.020  1.504
 HZV  C09  C10  single    1.513  0.020  1.513
 HZV  N35  C06  aromatic  1.335  0.020  1.335
 HZV  N35  C36  aromatic  1.322  0.020  1.322
 HZV  C08  S34  aromatic  1.742  0.020  1.742
 HZV  C06  C05  aromatic  1.409  0.020  1.409
 HZV  C10  C24  aromatic  1.391  0.020  1.391
 HZV  C10  C11  aromatic  1.389  0.020  1.389
 HZV  O23  C16  double    1.218  0.020  1.218
 HZV  C36  C37  aromatic  1.396  0.020  1.396
 HZV  C24  C14  aromatic  1.395  0.020  1.395
 HZV  C16  C17  single    1.514  0.020  1.514
 HZV  C16  N15  single    1.360  0.020  1.360
 HZV  C11  C12  aromatic  1.388  0.020  1.388
 HZV  C05  S34  aromatic  1.727  0.020  1.727
 HZV  C05  C04  aromatic  1.391  0.020  1.391
 HZV  C17  C18  single    1.521  0.020  1.521
 HZV  C14  N15  single    1.397  0.020  1.397
 HZV  C14  C13  aromatic  1.398  0.020  1.398
 HZV  C37  C04  aromatic  1.385  0.020  1.385
 HZV  C12  C13  aromatic  1.383  0.020  1.383
 HZV  C18  C19  single    1.523  0.020  1.523
 HZV  C04  C02  single    1.520  0.020  1.520
 HZV  C19  N20  single    1.451  0.020  1.451
 HZV  C02  O01  deloc     1.246  0.020  1.246
 HZV  C02  O03  deloc     1.241  0.020  1.241
 HZV  N20  C21  single    1.447  0.020  1.447
 HZV  N20  C22  single    1.447  0.020  1.447
 HZV  C07  H1   single    0.930  0.020  1.080
 HZV  C09  H2   single    0.970  0.020  1.090
 HZV  C11  H3   single    0.930  0.020  1.080
 HZV  C12  H4   single    0.930  0.020  1.080
 HZV  C13  H5   single    0.930  0.020  1.080
 HZV  C17  H6   single    0.970  0.020  1.090
 HZV  C17  H7   single    0.970  0.020  1.090
 HZV  C18  H8   single    0.970  0.020  1.090
 HZV  C18  H9   single    0.970  0.020  1.090
 HZV  C19  H10  single    0.970  0.020  1.090
 HZV  C19  H11  single    0.970  0.020  1.090
 HZV  C21  H12  single    0.970  0.020  1.090
 HZV  C21  H13  single    0.970  0.020  1.090
 HZV  C21  H14  single    0.970  0.020  1.090
 HZV  C22  H15  single    0.970  0.020  1.090
 HZV  C22  H16  single    0.970  0.020  1.090
 HZV  C22  H17  single    0.970  0.020  1.090
 HZV  C24  H18  single    0.930  0.020  1.080
 HZV  C26  H19  single    0.970  0.020  1.090
 HZV  C26  H20  single    0.970  0.020  1.090
 HZV  C27  H21  single    0.970  0.020  1.090
 HZV  C27  H22  single    0.970  0.020  1.090
 HZV  C29  H23  single    0.970  0.020  1.090
 HZV  C29  H24  single    0.970  0.020  1.090
 HZV  C30  H25  single    0.970  0.020  1.090
 HZV  C30  H26  single    0.970  0.020  1.090
 HZV  C31  H27  single    0.970  0.020  1.090
 HZV  C31  H28  single    0.970  0.020  1.090
 HZV  C32  H29  single    0.970  0.020  1.090
 HZV  C32  H30  single    0.970  0.020  1.090
 HZV  C33  H31  single    0.970  0.020  1.090
 HZV  C33  H32  single    0.970  0.020  1.090
 HZV  C36  H33  single    0.930  0.020  1.080
 HZV  C37  H34  single    0.930  0.020  1.080
 HZV  N15  H35  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
 HZV  O03  C02  O01  128.03  3.000
 HZV  O03  C02  C04  117.17  3.000
 HZV  O01  C02  C04  114.80  3.000
 HZV  C37  C04  C05  116.03  3.000
 HZV  C37  C04  C02  122.82  3.000
 HZV  C05  C04  C02  121.14  3.000
 HZV  S34  C05  C06  111.83  3.000
 HZV  S34  C05  C04  128.00  3.000
 HZV  C06  C05  C04  120.15  3.000
 HZV  N35  C06  C07  125.30  3.000
 HZV  N35  C06  C05  122.82  3.000
 HZV  C07  C06  C05  111.88  3.000
 HZV  H1   C07  C08  124.33  3.000
 HZV  H1   C07  C06  123.73  3.000
 HZV  C08  C07  C06  111.94  3.000
 HZV  S34  C08  C09  118.74  3.000
 HZV  S34  C08  C07  113.78  3.000
 HZV  C09  C08  C07  127.48  3.000
 HZV  H2   C09  O25  111.52  3.000
 HZV  H2   C09  C10  108.32  3.000
 HZV  O25  C09  C10  108.36  3.000
 HZV  H2   C09  C08  107.31  3.000
 HZV  C10  C09  C08  110.13  3.000
 HZV  O25  C09  C08  111.16  3.000
 HZV  C24  C10  C11  120.56  3.000
 HZV  C11  C10  C09  121.17  3.000
 HZV  C24  C10  C09  118.25  3.000
 HZV  H3   C11  C12  119.97  3.000
 HZV  H3   C11  C10  120.96  3.000
 HZV  C12  C11  C10  119.07  3.000
 HZV  H4   C12  C13  119.28  3.000
 HZV  H4   C12  C11  119.88  3.000
 HZV  C13  C12  C11  120.83  3.000
 HZV  H5   C13  C14  119.85  3.000
 HZV  H5   C13  C12  119.84  3.000
 HZV  C14  C13  C12  120.32  3.000
 HZV  N15  C14  C24  124.38  3.000
 HZV  N15  C14  C13  116.67  3.000
 HZV  C24  C14  C13  118.95  3.000
 HZV  O23  C16  N15  123.80  3.000
 HZV  N15  C16  C17  113.37  3.000
 HZV  O23  C16  C17  122.82  3.000
 HZV  H7   C17  H6   105.79  3.000
 HZV  H7   C17  C18  109.95  3.000
 HZV  H6   C17  C18  110.27  3.000
 HZV  H7   C17  C16  107.05  3.000
 HZV  H6   C17  C16  109.92  3.000
 HZV  C18  C17  C16  113.53  3.000
 HZV  H9   C18  H8   107.04  3.000
 HZV  H9   C18  C19  110.66  3.000
 HZV  H8   C18  C19  109.07  3.000
 HZV  H9   C18  C17  109.19  3.000
 HZV  H8   C18  C17  110.26  3.000
 HZV  C19  C18  C17  110.56  3.000
 HZV  H11  C19  H10  106.17  3.000
 HZV  H11  C19  N20  107.49  3.000
 HZV  H10  C19  N20  111.45  3.000
 HZV  H11  C19  C18  108.32  3.000
 HZV  H10  C19  C18  109.44  3.000
 HZV  N20  C19  C18  113.63  3.000
 HZV  H14  C21  H13  107.22  3.000
 HZV  H14  C21  H12  107.75  3.000
 HZV  H13  C21  H12  107.67  3.000
 HZV  H14  C21  N20  111.19  3.000
 HZV  H13  C21  N20  109.72  3.000
 HZV  H12  C21  N20  113.07  3.000
 HZV  H17  C22  H16  107.62  3.000
 HZV  H17  C22  H15  107.66  3.000
 HZV  H16  C22  H15  107.76  3.000
 HZV  H17  C22  N20  113.34  3.000
 HZV  H16  C22  N20  110.08  3.000
 HZV  H15  C22  N20  110.18  3.000
 HZV  H18  C24  C14  120.48  3.000
 HZV  H18  C24  C10  119.24  3.000
 HZV  C14  C24  C10  120.27  3.000
 HZV  H22  C27  H21  105.90  3.000
 HZV  H22  C27  N28  108.80  3.000
 HZV  H21  C27  N28  112.34  3.000
 HZV  H22  C27  C26  108.18  3.000
 HZV  H21  C27  C26  107.87  3.000
 HZV  N28  C27  C26  113.41  3.000
 HZV  H24  C29  H23  106.41  3.000
 HZV  H24  C29  N28  111.98  3.000
 HZV  H23  C29  N28  108.45  3.000
 HZV  H24  C29  C30  109.06  3.000
 HZV  H23  C29  C30  109.60  3.000
 HZV  N28  C29  C30  111.21  3.000
 HZV  H26  C30  H25  107.12  3.000
 HZV  H26  C30  C31  109.72  3.000
 HZV  H25  C30  C31  110.91  3.000
 HZV  H26  C30  C29  108.75  3.000
 HZV  H25  C30  C29  109.40  3.000
 HZV  C31  C30  C29  110.84  3.000
 HZV  H28  C31  H27  106.57  3.000
 HZV  H28  C31  C32  110.69  3.000
 HZV  H27  C31  C32  109.54  3.000
 HZV  H28  C31  C30  110.72  3.000
 HZV  H27  C31  C30  109.32  3.000
 HZV  C32  C31  C30  109.93  3.000
 HZV  H30  C32  H29  107.01  3.000
 HZV  H30  C32  C33  109.39  3.000
 HZV  H29  C32  C33  108.83  3.000
 HZV  H30  C32  C31  110.05  3.000
 HZV  H29  C32  C31  110.55  3.000
 HZV  C33  C32  C31  110.93  3.000
 HZV  H32  C33  H31  106.45  3.000
 HZV  H32  C33  N28  109.13  3.000
 HZV  H31  C33  N28  111.01  3.000
 HZV  H32  C33  C32  108.98  3.000
 HZV  H31  C33  C32  109.08  3.000
 HZV  N28  C33  C32  112.01  3.000
 HZV  H33  C36  N35  116.40  3.000
 HZV  H33  C36  C37  119.54  3.000
 HZV  N35  C36  C37  124.06  3.000
 HZV  H34  C37  C36  119.75  3.000
 HZV  H34  C37  C04  120.15  3.000
 HZV  C36  C37  C04  120.10  3.000
 HZV  H35  N15  C16  115.69  3.000
 HZV  H35  N15  C14  114.51  3.000
 HZV  C16  N15  C14  129.78  3.000
 HZV  C22  N20  C21  110.45  3.000
 HZV  C22  N20  C19  110.75  3.000
 HZV  C21  N20  C19  112.67  3.000
 HZV  C33  N28  C29  111.68  3.000
 HZV  C33  N28  C27  112.12  3.000
 HZV  C29  N28  C27  112.19  3.000
 HZV  C36  N35  C06  116.83  3.000
 HZV  C26  O25  C09  114.71  3.000
 HZV  C08  S34  C05   90.57  3.000
 HZV  H20  C26  H19  106.64  3.000
 HZV  H20  C26  O25  111.14  3.000
 HZV  H19  C26  O25  110.17  3.000
 HZV  H20  C26  C27  110.75  3.000
 HZV  H19  C26  C27  109.17  3.000
 HZV  O25  C26  C27  108.94  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
 HZV  CONST_01  C07  C06  C05  C04   180.00   0.0  0
 HZV  CONST_02  N35  C06  C05  C04     0.00   0.0  0
 HZV  CONST_03  C08  S34  C05  C04   180.00   0.0  0
 HZV  CONST_04  N35  C36  C37  C04     0.00   0.0  0
 HZV  CONST_05  C08  C07  C06  C05     0.00   0.0  0
 HZV  CONST_06  C36  N35  C06  C05     0.00   0.0  0
 HZV  CONST_07  C07  C08  S34  C05     0.00   0.0  0
 HZV  CONST_08  C36  C37  C04  C05     0.00   0.0  0
 HZV  CONST_09  S34  C08  C07  C06     0.00   0.0  0
 HZV  CONST_10  C37  C36  N35  C06     0.00   0.0  0
 HZV  CONST_11  C08  S34  C05  C06     0.00   0.0  0
 HZV  CONST_12  C37  C04  C05  C06     0.00   0.0  0
 HZV  CONST_13  C36  N35  C06  C07   180.00   0.0  0
 HZV  CONST_14  S34  C05  C06  C07     0.00   0.0  0
 HZV  CONST_15  N35  C06  C07  C08   180.00   0.0  0
 HZV  CONST_16  C13  C14  C24  C10     0.00   0.0  0
 HZV  CONST_17  C13  C12  C11  C10     0.00   0.0  0
 HZV  CONST_18  C14  C24  C10  C11     0.00   0.0  0
 HZV  CONST_19  C14  C13  C12  C11     0.00   0.0  0
 HZV  CONST_20  C24  C10  C11  C12     0.00   0.0  0
 HZV  CONST_21  C24  C14  C13  C12     0.00   0.0  0
 HZV  CONST_22  S34  C05  C04  C37   180.00   0.0  0
 HZV  CONST_23  S34  C05  C06  N35   180.00   0.0  0
 HZV  CONST_24  C06  C05  C04  C02   180.00   0.0  0
 HZV  CONST_25  S34  C05  C04  C02     0.00   0.0  0
 HZV  CONST_26  C36  C37  C04  C02   180.00   0.0  0
 HZV  CONST_27  C09  C08  S34  C05   180.00   0.0  0
 HZV  CONST_28  C09  C08  C07  C06   180.00   0.0  0
 HZV  CONST_29  C14  C24  C10  C09   180.00   0.0  0
 HZV  CONST_30  C12  C11  C10  C09   180.00   0.0  0
 HZV  CONST_31  N15  C14  C24  C10   180.00   0.0  0
 HZV  CONST_32  N15  C14  C13  C12   180.00   0.0  0
 HZV  CONST_33  H33  C36  C37  C04   180.00   0.0  0
 HZV  CONST_34  H1   C07  C06  C05   180.00   0.0  0
 HZV  CONST_35  H34  C37  C04  C05   180.00   0.0  0
 HZV  CONST_36  H4   C12  C11  C10   180.00   0.0  0
 HZV  CONST_37  H18  C24  C10  C11   180.00   0.0  0
 HZV  CONST_38  H5   C13  C12  C11   180.00   0.0  0
 HZV  CONST_39  H3   C11  C12  C13   180.00   0.0  0
 HZV  CONST_40  C16  N15  C14  C13   180.00   0.0  0
 HZV  CONST_41  C24  C14  N15  C16     0.00   0.0  0
 HZV  CONST_42  H35  N15  C14  C13     0.00   0.0  0
 HZV  CONST_43  O23  C16  N15  C14     0.00   0.0  0
 HZV  CONST_44  C17  C16  N15  C14   180.00   0.0  0
 HZV  Var_01    C32  C31  C30  C29   -53.54  30.0  1
 HZV  Var_02    C32  C33  N28  C29    57.98  30.0  1
 HZV  Var_03    C33  C32  C31  C30    52.46  30.0  1
 HZV  Var_04    C33  N28  C29  C30   -58.70  30.0  1
 HZV  Var_05    N28  C29  C30  C31    56.79  30.0  1
 HZV  Var_06    N28  C33  C32  C31   -54.94  30.0  1
 HZV  Var_07    O01  C02  C04  C05     3.91  30.0  2
 HZV  Var_08    C29  N28  C27  C26  -157.21  30.0  1
 HZV  Var_09    O25  C26  C27  N28    68.13  30.0  3
 HZV  Var_10    C27  C26  O25  C09  -163.09  30.0  2
 HZV  Var_11    C19  C18  C17  C16  -178.92  30.0  3
 HZV  Var_12    N20  C19  C18  C17   174.22  30.0  3
 HZV  Var_13    O23  C16  C17  C18    22.01  30.0  2
 HZV  Var_14    C21  N20  C19  C18    66.76  30.0  3
 HZV  Var_15    H12  C21  N20  C19    59.90  30.0  3
 HZV  Var_16    H15  C22  N20  C19    57.54  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
 HZV  chir_01  C09  O25  C08  C10  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
 HZV  plan-1  C09  0.020
 HZV  plan-1  C10  0.020
 HZV  plan-1  C11  0.020
 HZV  plan-1  C12  0.020
 HZV  plan-1  C13  0.020
 HZV  plan-1  C14  0.020
 HZV  plan-1  C24  0.020
 HZV  plan-1  N15  0.020
 HZV  plan-1  H3   0.020
 HZV  plan-1  H4   0.020
 HZV  plan-1  H5   0.020
 HZV  plan-1  H18  0.020
 HZV  plan-2  C02  0.020
 HZV  plan-2  C04  0.020
 HZV  plan-2  C05  0.020
 HZV  plan-2  C06  0.020
 HZV  plan-2  C07  0.020
 HZV  plan-2  C08  0.020
 HZV  plan-2  C09  0.020
 HZV  plan-2  C36  0.020
 HZV  plan-2  C37  0.020
 HZV  plan-2  N35  0.020
 HZV  plan-2  S34  0.020
 HZV  plan-2  H1   0.020
 HZV  plan-2  H33  0.020
 HZV  plan-2  H34  0.020
 HZV  plan-3  C14  0.020
 HZV  plan-3  C16  0.020
 HZV  plan-3  C17  0.020
 HZV  plan-3  N15  0.020
 HZV  plan-3  O23  0.020
 HZV  plan-3  H35  0.020
 HZV  plan-4  C02  0.020
 HZV  plan-4  C04  0.020
 HZV  plan-4  O01  0.020
 HZV  plan-4  O03  0.020

