# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 23:04:47 2022
#   Inital geometry file: a 128 line input string
#   Ligand name: (1S,2S,3S,5R)-3-{[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy}-5-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ncnc2n(ccc12)[C@@H]3C[C@H](Oc4cc(C(F)F)c(F)c5CCNCc45)[C@@H](O)[C@H]3O
#
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
 ZR1  ZR1  "(1S,2S,3S,5R)-3-{[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy}-5-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol"
  ligand  55  32  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ZR1
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
 ZR1  C5   C  CR15  0  -0.466  -36.7054  31.8401   -4.1977
 ZR1  C18  C  CR16  0  -0.426  -28.6383  30.0286   -6.1028
 ZR1  C6   C  CR15  0   0.005  -35.4890  31.3303   -4.5381
 ZR1  C3   C  CR16  0   0.029  -35.2201  35.0907   -2.3068
 ZR1  C1   C  CR56  0  -0.014  -36.4437  33.0477   -3.4858
 ZR1  C14  C  CR6   0  -0.071  -29.7309  28.8056   -7.8901
 ZR1  C15  C  CR6   0  -0.103  -28.5106  28.2591   -8.2718
 ZR1  C17  C  CR6   0  -0.259  -27.4090  29.5046   -6.4978
 ZR1  C13  C  CR6   0   0.379  -29.7870  29.6860   -6.7987
 ZR1  C16  C  CR6   0   0.538  -27.3762  28.6372   -7.5665
 ZR1  C4   C  CR6   0   0.228  -37.1874  34.0556   -2.8716
 ZR1  C2   C  CR56  0   0.522  -35.0457  33.1971   -3.4350
 ZR1  C21  C  CH2   0  -0.501  -28.4133  27.2822   -9.4132
 ZR1  C19  C  CH2   0  -0.342  -30.9996  28.4435   -8.6307
 ZR1  C9   C  CH2   0  -0.493  -32.5656  31.7678   -5.6556
 ZR1  C20  C  CH2   0  -0.324  -29.7837  26.7221   -9.7742
 ZR1  C8   C  CH1   0  -0.126  -33.0608  31.9211   -4.2206
 ZR1  C10  C  CH1   0   0.017  -31.1738  31.1398   -5.5017
 ZR1  C12  C  CH1   0   0.030  -32.5618  30.6367   -3.5688
 ZR1  C11  C  CH1   0  -0.032  -31.1103  30.5641   -4.0663
 ZR1  C7   C  CH3   0  -0.738  -38.6794  34.0286   -2.8509
 ZR1  N2   N  N     0  -0.440  -36.5553  35.0681   -2.2872
 ZR1  N1   N  N     0  -0.432  -34.4099  34.2052   -2.8535
 ZR1  N3   N  NR5   0  -0.528  -34.4781  32.1480   -4.0830
 ZR1  N4   N  NH1   0  -0.574  -30.7982  27.7513   -9.8854
 ZR1  O3   O  OH1   0  -0.654  -32.6950  30.6912   -2.1774
 ZR1  O2   O  OH1   0  -0.667  -30.2797  31.4064   -3.3059
 ZR1  O1   O  O2    0  -0.486  -31.0201  30.1569   -6.5059
 ZR1  F3   F  F     0  -0.310  -26.1876  28.1300   -7.9481
 ZR1  F1   F  F     0  -0.345  -25.8946  28.8070   -4.8532
 ZR1  F2   F  F     0  -0.336  -26.2953  30.9441   -5.0119
 ZR1  H1   H  HCR5  0   0.257  -37.6629  31.4034   -4.4309
 ZR1  H2   H  HCR6  0   0.294  -28.6725  30.6986   -5.2558
 ZR1  H3   H  HCR5  0   0.300  -35.2589  30.4277   -5.0821
 ZR1  H4   H  HCR6  0   0.248  -34.7513  35.9374   -1.8172
 ZR1  H5   H  HCH2  0   0.253  -27.7323  26.4678   -9.1578
 ZR1  H6   H  HCH2  0   0.255  -27.9802  27.7827  -10.2852
 ZR1  H7   H  HCH2  0   0.255  -31.5843  29.3440   -8.8251
 ZR1  H8   H  HCH2  0   0.245  -31.6186  27.8196   -7.9756
 ZR1  H9   H  HCH2  0   0.277  -32.5420  32.7106   -6.1997
 ZR1  H10  H  HCH2  0   0.263  -33.2170  31.0824   -6.2032
 ZR1  H11  H  HCH2  0   0.244  -29.7221  26.1701  -10.7133
 ZR1  H12  H  HCH2  0   0.232  -30.1051  26.0086   -9.0095
 ZR1  H13  H  HCH1  0   0.283  -32.5691  32.7727   -3.7461
 ZR1  H14  H  HCH1  0   0.263  -30.4029  31.9103   -5.6101
 ZR1  H15  H  HCH1  0   0.237  -33.1131  29.7879   -3.9971
 ZR1  H16  H  HCH1  0   0.246  -30.7412  29.5298   -4.0651
 ZR1  H17  H  HCH3  0   0.255  -39.0799  34.9238   -2.3811
 ZR1  H18  H  HCH3  0   0.255  -39.0780  33.9540   -3.8638
 ZR1  H19  H  HCH3  0   0.257  -39.0407  33.1563   -2.3033
 ZR1  H20  H  HCH1  0   0.207  -25.2743  29.9290   -6.3813
 ZR1  H21  H  HNH1  0   0.347  -30.5195  28.4183  -10.5953
 ZR1  H23  H  HOH1  0   0.463  -32.6775  29.7960   -1.8240
 ZR1  H24  H  HOH1  0   0.449  -30.4816  31.2594   -2.3739
 ZR1  C22  C  CH1   0   0.533  -26.1515  29.8098   -5.7455

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
 ZR1  C20  C21  single    1.524  0.020  1.524
 ZR1  C20  N4   single    1.449  0.020  1.449
 ZR1  C21  C15  single    1.505  0.020  1.505
 ZR1  N4   C19  single    1.447  0.020  1.447
 ZR1  F3   C16  single    1.347  0.020  1.347
 ZR1  C15  C16  aromatic  1.388  0.020  1.388
 ZR1  C15  C14  aromatic  1.391  0.020  1.391
 ZR1  C19  C14  single    1.513  0.020  1.513
 ZR1  C16  C17  aromatic  1.377  0.020  1.377
 ZR1  C14  C13  aromatic  1.403  0.020  1.403
 ZR1  C17  C22  single    1.497  0.020  1.497
 ZR1  C17  C18  aromatic  1.393  0.020  1.393
 ZR1  C13  C18  aromatic  1.386  0.020  1.386
 ZR1  C13  O1   single    1.352  0.020  1.352
 ZR1  F1   C22  single    1.367  0.020  1.367
 ZR1  C22  F2   single    1.358  0.020  1.358
 ZR1  O1   C10  single    1.414  0.020  1.414
 ZR1  C9   C10  single    1.535  0.020  1.535
 ZR1  C9   C8   single    1.526  0.020  1.526
 ZR1  C10  C11  single    1.548  0.020  1.548
 ZR1  C6   C5   aromatic  1.362  0.020  1.362
 ZR1  C6   N3   aromatic  1.377  0.020  1.377
 ZR1  C5   C1   aromatic  1.426  0.020  1.426
 ZR1  N3   C8   single    1.442  0.020  1.442
 ZR1  N3   C2   aromatic  1.357  0.020  1.357
 ZR1  C8   C12  single    1.524  0.020  1.524
 ZR1  C1   C2   aromatic  1.407  0.020  1.407
 ZR1  C1   C4   aromatic  1.395  0.020  1.395
 ZR1  C7   C4   single    1.492  0.020  1.492
 ZR1  C11  C12  single    1.536  0.020  1.536
 ZR1  C11  O2   single    1.406  0.020  1.406
 ZR1  C2   N1   aromatic  1.326  0.020  1.326
 ZR1  C4   N2   aromatic  1.329  0.020  1.329
 ZR1  C12  O3   single    1.399  0.020  1.399
 ZR1  N1   C3   aromatic  1.319  0.020  1.319
 ZR1  N2   C3   aromatic  1.336  0.020  1.336
 ZR1  C5   H1   single    0.930  0.020  1.080
 ZR1  C18  H2   single    0.930  0.020  1.080
 ZR1  C6   H3   single    0.930  0.020  1.080
 ZR1  C3   H4   single    0.930  0.020  1.080
 ZR1  C21  H5   single    0.970  0.020  1.090
 ZR1  C21  H6   single    0.970  0.020  1.090
 ZR1  C19  H7   single    0.970  0.020  1.090
 ZR1  C19  H8   single    0.970  0.020  1.090
 ZR1  C9   H9   single    0.970  0.020  1.090
 ZR1  C9   H10  single    0.970  0.020  1.090
 ZR1  C20  H11  single    0.970  0.020  1.090
 ZR1  C20  H12  single    0.970  0.020  1.090
 ZR1  C8   H13  single    0.970  0.020  1.090
 ZR1  C10  H14  single    0.970  0.020  1.090
 ZR1  C12  H15  single    0.970  0.020  1.090
 ZR1  C11  H16  single    0.970  0.020  1.090
 ZR1  C7   H17  single    0.970  0.020  1.090
 ZR1  C7   H18  single    0.970  0.020  1.090
 ZR1  C7   H19  single    0.970  0.020  1.090
 ZR1  C22  H20  single    0.970  0.020  1.090
 ZR1  N4   H21  single    0.890  0.020  1.040
 ZR1  O3   H23  single    0.850  0.020  0.980
 ZR1  O2   H24  single    0.850  0.020  0.980

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
 ZR1  H1   C5   C1   127.89  3.000
 ZR1  H1   C5   C6   125.98  3.000
 ZR1  C1   C5   C6   106.13  3.000
 ZR1  H2   C18  C13  121.37  3.000
 ZR1  H2   C18  C17  118.91  3.000
 ZR1  C13  C18  C17  119.73  3.000
 ZR1  H3   C6   N3   120.45  3.000
 ZR1  H3   C6   C5   129.02  3.000
 ZR1  N3   C6   C5   110.53  3.000
 ZR1  H4   C3   N1   116.47  3.000
 ZR1  H4   C3   N2   116.03  3.000
 ZR1  N1   C3   N2   127.51  3.000
 ZR1  C2   C1   C4   115.92  3.000
 ZR1  C4   C1   C5   137.21  3.000
 ZR1  C2   C1   C5   106.88  3.000
 ZR1  C19  C14  C13  119.82  3.000
 ZR1  C13  C14  C15  119.68  3.000
 ZR1  C19  C14  C15  120.50  3.000
 ZR1  C21  C15  C16  120.60  3.000
 ZR1  C16  C15  C14  118.07  3.000
 ZR1  C21  C15  C14  121.32  3.000
 ZR1  C22  C17  C16  119.91  3.000
 ZR1  C22  C17  C18  121.47  3.000
 ZR1  C16  C17  C18  118.55  3.000
 ZR1  O1   C13  C14  115.05  3.000
 ZR1  O1   C13  C18  124.12  3.000
 ZR1  C14  C13  C18  120.82  3.000
 ZR1  F3   C16  C17  118.55  3.000
 ZR1  C17  C16  C15  123.13  3.000
 ZR1  F3   C16  C15  118.32  3.000
 ZR1  N2   C4   C7   118.89  3.000
 ZR1  N2   C4   C1   119.37  3.000
 ZR1  C7   C4   C1   121.73  3.000
 ZR1  N3   C2   N1   126.61  3.000
 ZR1  N1   C2   C1   124.96  3.000
 ZR1  N3   C2   C1   108.43  3.000
 ZR1  H6   C21  H5   106.29  3.000
 ZR1  H6   C21  C20  109.58  3.000
 ZR1  H5   C21  C20  110.01  3.000
 ZR1  H6   C21  C15  109.44  3.000
 ZR1  H5   C21  C15  110.30  3.000
 ZR1  C20  C21  C15  111.10  3.000
 ZR1  H8   C19  H7   105.88  3.000
 ZR1  H8   C19  N4   108.93  3.000
 ZR1  H7   C19  N4   108.35  3.000
 ZR1  H8   C19  C14  108.50  3.000
 ZR1  H7   C19  C14  109.82  3.000
 ZR1  N4   C19  C14  114.97  3.000
 ZR1  H10  C9   H9   107.80  3.000
 ZR1  H10  C9   C10  109.52  3.000
 ZR1  H9   C9   C10  112.63  3.000
 ZR1  H10  C9   C8   109.93  3.000
 ZR1  H9   C9   C8   112.96  3.000
 ZR1  C10  C9   C8   103.96  3.000
 ZR1  H12  C20  H11  106.75  3.000
 ZR1  H12  C20  N4   108.12  3.000
 ZR1  H11  C20  N4   109.44  3.000
 ZR1  H12  C20  C21  109.77  3.000
 ZR1  H11  C20  C21  109.82  3.000
 ZR1  N4   C20  C21  112.75  3.000
 ZR1  H13  C8   N3   106.17  3.000
 ZR1  H13  C8   C12  108.90  3.000
 ZR1  N3   C8   C12  114.43  3.000
 ZR1  H13  C8   C9   109.93  3.000
 ZR1  C12  C8   C9   102.20  3.000
 ZR1  N3   C8   C9   115.13  3.000
 ZR1  H14  C10  O1   110.02  3.000
 ZR1  H14  C10  C11  108.94  3.000
 ZR1  O1   C10  C11  113.31  3.000
 ZR1  H14  C10  C9   109.90  3.000
 ZR1  C11  C10  C9   106.40  3.000
 ZR1  O1   C10  C9   108.18  3.000
 ZR1  H15  C12  O3   111.71  3.000
 ZR1  H15  C12  C11  108.13  3.000
 ZR1  O3   C12  C11  114.45  3.000
 ZR1  H15  C12  C8   108.66  3.000
 ZR1  O3   C12  C8   111.19  3.000
 ZR1  C11  C12  C8   102.16  3.000
 ZR1  H16  C11  O2   111.41  3.000
 ZR1  H16  C11  C12  111.21  3.000
 ZR1  O2   C11  C12  110.77  3.000
 ZR1  H16  C11  C10  111.42  3.000
 ZR1  O2   C11  C10  107.63  3.000
 ZR1  C12  C11  C10  104.12  3.000
 ZR1  H19  C7   H18  106.87  3.000
 ZR1  H19  C7   H17  108.62  3.000
 ZR1  H18  C7   H17  108.84  3.000
 ZR1  H19  C7   C4   110.63  3.000
 ZR1  H18  C7   C4   110.71  3.000
 ZR1  H17  C7   C4   111.05  3.000
 ZR1  C4   N2   C3   118.81  3.000
 ZR1  C2   N1   C3   113.43  3.000
 ZR1  C8   N3   C2   125.32  3.000
 ZR1  C2   N3   C6   108.03  3.000
 ZR1  C8   N3   C6   126.61  3.000
 ZR1  H21  N4   C20  109.19  3.000
 ZR1  H21  N4   C19  109.32  3.000
 ZR1  C20  N4   C19  111.75  3.000
 ZR1  H23  O3   C12  109.10  3.000
 ZR1  H24  O2   C11  107.91  3.000
 ZR1  C10  O1   C13  119.69  3.000
 ZR1  H20  C22  F2   107.99  3.000
 ZR1  H20  C22  F1   108.05  3.000
 ZR1  F2   C22  F1   106.26  3.000
 ZR1  H20  C22  C17  113.90  3.000
 ZR1  F2   C22  C17  110.65  3.000
 ZR1  F1   C22  C17  109.66  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
 ZR1  CONST_01  C2   N3   C6   C5      0.00   0.0  0
 ZR1  CONST_02  N3   C2   C1   C5      0.00   0.0  0
 ZR1  CONST_03  N1   C2   C1   C5    180.00   0.0  0
 ZR1  CONST_04  N2   C4   C1   C5    180.00   0.0  0
 ZR1  CONST_05  C15  C16  C17  C18     0.00   0.0  0
 ZR1  CONST_06  C15  C14  C13  C18     0.00   0.0  0
 ZR1  CONST_07  C2   C1   C5   C6      0.00   0.0  0
 ZR1  CONST_08  C4   C1   C5   C6    180.00   0.0  0
 ZR1  CONST_09  C1   C2   N3   C6      0.00   0.0  0
 ZR1  CONST_10  N1   C2   N3   C6    180.00   0.0  0
 ZR1  CONST_11  N3   C2   N1   C3    180.00   0.0  0
 ZR1  CONST_12  C1   C2   N1   C3      0.00   0.0  0
 ZR1  CONST_13  C1   C4   N2   C3      0.00   0.0  0
 ZR1  CONST_14  N3   C6   C5   C1      0.00   0.0  0
 ZR1  CONST_15  C17  C16  C15  C14     0.00   0.0  0
 ZR1  CONST_16  C17  C18  C13  C14     0.00   0.0  0
 ZR1  CONST_17  C16  C15  C14  C13     0.00   0.0  0
 ZR1  CONST_18  C16  C17  C18  C13     0.00   0.0  0
 ZR1  CONST_19  N3   C2   C1   C4    180.00   0.0  0
 ZR1  CONST_20  N1   C2   C1   C4      0.00   0.0  0
 ZR1  CONST_21  N1   C3   N2   C4      0.00   0.0  0
 ZR1  CONST_22  N2   C4   C1   C2      0.00   0.0  0
 ZR1  CONST_23  N2   C3   N1   C2      0.00   0.0  0
 ZR1  CONST_24  C8   N3   C6   C5    180.00   0.0  0
 ZR1  CONST_25  C8   N3   C2   C1    180.00   0.0  0
 ZR1  CONST_26  N1   C2   N3   C8      0.00   0.0  0
 ZR1  CONST_27  C7   C4   C1   C5      0.00   0.0  0
 ZR1  CONST_28  F3   C16  C17  C18   180.00   0.0  0
 ZR1  CONST_29  C7   C4   N2   C3    180.00   0.0  0
 ZR1  CONST_30  F3   C16  C15  C14   180.00   0.0  0
 ZR1  CONST_31  C22  C17  C16  C15   180.00   0.0  0
 ZR1  CONST_32  O1   C13  C14  C15   180.00   0.0  0
 ZR1  CONST_33  O1   C13  C18  C17   180.00   0.0  0
 ZR1  CONST_34  C22  C17  C18  C13   180.00   0.0  0
 ZR1  CONST_35  C7   C4   C1   C2    180.00   0.0  0
 ZR1  CONST_36  F3   C16  C15  C21     0.00   0.0  0
 ZR1  CONST_37  O1   C13  C14  C19     0.00   0.0  0
 ZR1  CONST_38  H3   C6   C5   C1    180.00   0.0  0
 ZR1  CONST_39  H2   C18  C13  C14   180.00   0.0  0
 ZR1  CONST_40  H2   C18  C17  C16   180.00   0.0  0
 ZR1  CONST_41  H1   C5   C1   C4      0.00   0.0  0
 ZR1  CONST_42  H4   C3   N2   C4    180.00   0.0  0
 ZR1  CONST_43  H3   C6   N3   C2    180.00   0.0  0
 ZR1  CONST_44  H1   C5   C1   C2    180.00   0.0  0
 ZR1  CONST_45  H4   C3   N1   C2    180.00   0.0  0
 ZR1  CONST_46  H3   C6   N3   C8      0.00   0.0  0
 ZR1  CONST_47  H1   C5   C6   N3    180.00   0.0  0
 ZR1  Var_01    C20  C21  C15  C14   -15.79  30.0  1
 ZR1  Var_02    C20  N4   C19  C14    43.47  30.0  1
 ZR1  Var_03    N4   C20  C21  C15    46.98  30.0  1
 ZR1  Var_04    N4   C19  C14  C15   -12.56  30.0  1
 ZR1  Var_05    N4   C19  C14  C13   168.26  30.0  1
 ZR1  Var_06    C20  C21  C15  C16   164.04  30.0  1
 ZR1  Var_07    C19  N4   C20  C21   -62.21  30.0  1
 ZR1  Var_08    C10  O1   C13  C18     5.17  30.0  2
 ZR1  Var_09    C10  O1   C13  C14  -174.47  30.0  2
 ZR1  Var_10    H5   C21  C15  C14  -138.05  30.0  1
 ZR1  Var_11    H6   C21  C15  C14   105.34  30.0  1
 ZR1  Var_12    H21  N4   C19  C14   -77.51  30.0  1
 ZR1  Var_13    H11  C20  C21  C15   169.31  30.0  1
 ZR1  Var_14    H12  C20  C21  C15   -73.63  30.0  1
 ZR1  Var_15    H7   C19  C14  C15  -135.04  30.0  1
 ZR1  Var_16    H8   C19  C14  C15   109.66  30.0  1
 ZR1  Var_17    H7   C19  C14  C13    45.78  30.0  1
 ZR1  Var_18    H8   C19  C14  C13   -69.51  30.0  1
 ZR1  Var_19    H5   C21  C15  C16    41.78  30.0  1
 ZR1  Var_20    H6   C21  C15  C16   -74.82  30.0  1
 ZR1  Var_21    H21  N4   C20  C21    58.86  30.0  1
 ZR1  Var_22    H11  C20  N4   C19   175.25  30.0  1
 ZR1  Var_23    H12  C20  N4   C19    59.33  30.0  1
 ZR1  Var_24    H7   C19  N4   C20   166.74  30.0  1
 ZR1  Var_25    H8   C19  N4   C20   -78.52  30.0  1
 ZR1  Var_26    H5   C21  C20  N4    169.41  30.0  1
 ZR1  Var_27    H6   C21  C20  N4    -74.08  30.0  1
 ZR1  Var_28    F1   C22  C17  C18    95.79  30.0  2
 ZR1  Var_29    F2   C22  C17  C18   -21.11  30.0  2
 ZR1  Var_30    F1   C22  C17  C16   -81.00  30.0  2
 ZR1  Var_31    F2   C22  C17  C16   162.10  30.0  2
 ZR1  Var_32    H20  C22  C17  C18  -142.99  30.0  2
 ZR1  Var_33    H17  C7   C4   C1   -176.63  30.0  2
 ZR1  Var_34    H18  C7   C4   C1    -55.60  30.0  2
 ZR1  Var_35    H19  C7   C4   C1     62.68  30.0  2
 ZR1  Var_36    H20  C22  C17  C16    40.22  30.0  2
 ZR1  Var_37    H17  C7   C4   N2      3.42  30.0  2
 ZR1  Var_38    H18  C7   C4   N2    124.45  30.0  2
 ZR1  Var_39    H19  C7   C4   N2   -117.27  30.0  2

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
 ZR1  chir_01  C8   C9  N3   C12  negativ
 ZR1  chir_02  C10  O1  C9   C11  negativ
 ZR1  chir_03  C12  O3  C11  C8   positiv
 ZR1  chir_04  C11  O2  C10  C12  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
 ZR1  plan-1  C5   0.020
 ZR1  plan-1  C6   0.020
 ZR1  plan-1  C3   0.020
 ZR1  plan-1  C1   0.020
 ZR1  plan-1  C4   0.020
 ZR1  plan-1  C2   0.020
 ZR1  plan-1  C8   0.020
 ZR1  plan-1  C7   0.020
 ZR1  plan-1  N2   0.020
 ZR1  plan-1  N1   0.020
 ZR1  plan-1  N3   0.020
 ZR1  plan-1  H1   0.020
 ZR1  plan-1  H3   0.020
 ZR1  plan-1  H4   0.020
 ZR1  plan-2  C18  0.020
 ZR1  plan-2  C14  0.020
 ZR1  plan-2  C15  0.020
 ZR1  plan-2  C17  0.020
 ZR1  plan-2  C13  0.020
 ZR1  plan-2  C16  0.020
 ZR1  plan-2  C21  0.020
 ZR1  plan-2  C19  0.020
 ZR1  plan-2  O1   0.020
 ZR1  plan-2  F3   0.020
 ZR1  plan-2  H2   0.020
 ZR1  plan-2  C22  0.020

