# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 26 12:02:05 2022
#   Inital geometry file: a 153 line input string
#   Ligand name: 2-(4-{5-[6-(3,5-dimethylphenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-N,N-dimethylethan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCN1CCC(CC1)n2nnc(C)c2c3cccc(Oc4cc(C)cc(C)c4)n3
#
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
 ZHS  ZHS  2-(4-{5-[6-(3,5-dimethylphenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-N,N-dimethylethan-1-amine  ligand  66  32  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZHS
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
 ZHS  C10   C  CH2   0  -0.312  32.2404  12.6804  -6.4125
 ZHS  C12   C  CH3   0  -0.523  34.4567  13.5524  -6.7715
 ZHS  C13   C  CH3   0  -0.514  32.6792  14.1230  -8.2549
 ZHS  C14   C  CH2   0  -0.283  32.6297  13.1018  -2.6826
 ZHS  C15   C  CH2   0  -0.434  32.7112  14.2999  -1.7502
 ZHS  N17   N  N     0  -0.307  32.2916  18.0130  -0.1308
 ZHS  C18   C  CR6   0   0.193  29.2266  16.0912   0.2040
 ZHS  C19   C  CR16  0  -0.344  28.7499  15.9694   1.4987
 ZHS  C21   C  CR16  0  -0.380  26.7243  15.0711   0.5818
 ZHS  C22   C  CR6   0   0.504  27.3108  15.2321  -0.6759
 ZHS  C24   C  CR6   0   0.387  27.0255  15.1246  -3.0165
 ZHS  C25   C  CR16  0  -0.375  27.3799  14.0553  -3.8170
 ZHS  C28   C  CR16  0  -0.357  27.8180  15.5891  -5.6043
 ZHS  C29   C  CR6   0   0.111  27.4571  16.6695  -4.7999
 ZHS  C31   C  CR16  0  -0.364  27.0553  16.4267  -3.4921
 ZHS  C20   C  CR16  0  -0.143  27.4717  15.4461   1.6770
 ZHS  C02   C  CR5   0   0.084  31.1065  17.8267   0.4821
 ZHS  C03   C  CR5   0   0.349  30.5352  16.6901  -0.0526
 ZHS  C05   C  CH1   0  -0.088  31.4111  15.0889  -1.8295
 ZHS  C06   C  CH2   0  -0.432  31.1142  15.4698  -3.2721
 ZHS  C07   C  CH2   0  -0.291  31.1166  14.2271  -4.1484
 ZHS  C09   C  CH2   0  -0.296  32.4275  12.3598  -4.9351
 ZHS  C26   C  CR6   0   0.118  27.7759  14.2818  -5.1344
 ZHS  C30   C  CH3   0  -0.721  27.4761  18.0702  -5.3394
 ZHS  N04   N  NR5   0  -0.343  31.4427  16.2624  -0.9608
 ZHS  N08   N  NT    0  -0.405  32.3712  13.5072  -4.0512
 ZHS  N11   N  NT    0  -0.391  33.0363  13.7893  -6.8947
 ZHS  N16   N  N     0  -0.100  32.4827  17.0679  -0.9887
 ZHS  N32   N  N     0  -0.462  28.5128  15.7166  -0.8623
 ZHS  O23   O  O2    0  -0.518  26.5748  14.8578  -1.7406
 ZHS  H101  H  HCH2  0   0.238  31.1901  12.9118  -6.6078
 ZHS  H102  H  HCH2  0   0.206  32.4498  11.7496  -6.9702
 ZHS  H123  H  HCH3  0   0.236  34.7416  13.4313  -5.7265
 ZHS  H121  H  HCH3  0   0.186  34.7978  12.6610  -7.3224
 ZHS  H122  H  HCH3  0   0.230  35.0079  14.4105  -7.1588
 ZHS  H131  H  HCH3  0   0.228  31.6159  14.3625  -8.3150
 ZHS  H132  H  HCH3  0   0.229  33.2368  15.0012  -8.5842
 ZHS  H133  H  HCH3  0   0.187  32.8795  13.3121  -8.9739
 ZHS  H141  H  HCH2  0   0.189  31.8549  12.4048  -2.3139
 ZHS  H142  H  HCH2  0   0.241  33.5766  12.5578  -2.6504
 ZHS  H151  H  HCH2  0   0.248  32.8876  13.9574  -0.7284
 ZHS  H152  H  HCH2  0   0.237  33.5542  14.9292  -2.0406
 ZHS  H191  H  HCR6  0   0.276  29.3570  16.2577   2.3451
 ZHS  H211  H  HCR6  0   0.282  25.7258  14.6683   0.6824
 ZHS  H251  H  HCR6  0   0.257  27.3507  13.0480  -3.4180
 ZHS  H273  H  HCH3  0   0.243  28.8092  12.4298  -5.5053
 ZHS  H271  H  HCH3  0   0.253  27.2635  12.5682  -6.3277
 ZHS  H272  H  HCH3  0   0.245  28.6562  13.4666  -6.9221
 ZHS  H281  H  HCR6  0   0.241  28.1378  15.7738  -6.6240
 ZHS  H311  H  HCR6  0   0.259  26.7711  17.2491  -2.8461
 ZHS  H201  H  HCR6  0   0.280  27.0653  15.3336   2.6733
 ZHS  H051  H  HCH1  0   0.266  30.5997  14.4608  -1.4587
 ZHS  H062  H  HCH2  0   0.231  31.8696  16.1742  -3.6297
 ZHS  H061  H  HCH2  0   0.251  30.1402  15.9578  -3.3402
 ZHS  H072  H  HCH2  0   0.247  30.9493  14.5355  -5.1805
 ZHS  H071  H  HCH2  0   0.196  30.2635  13.5841  -3.8676
 ZHS  H092  H  HCH2  0   0.204  31.6640  11.6044  -4.6754
 ZHS  H091  H  HCH2  0   0.233  33.3937  11.8713  -4.7822
 ZHS  H303  H  HCH3  0   0.249  26.4841  18.3671  -5.6860
 ZHS  H302  H  HCH3  0   0.244  27.7792  18.7879  -4.5775
 ZHS  H301  H  HCH3  0   0.244  28.1568  18.1637  -6.1845
 ZHS  C01   C  CH3   0  -0.752  30.5824  18.7558   1.5180
 ZHS  C27   C  CH3   0  -0.729  28.1482  13.1287  -6.0195
 ZHS  H011  H  HCH3  0   0.258  31.0474  19.7352   1.4177
 ZHS  H013  H  HCH3  0   0.250  29.5034  18.8803   1.4313
 ZHS  H012  H  HCH3  0   0.254  30.7886  18.3955   2.5273

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
 ZHS  C13  N11   single    1.445  0.020  1.445
 ZHS  C12  N11   single    1.445  0.020  1.445
 ZHS  N11  C10   single    1.448  0.020  1.448
 ZHS  C10  C09   single    1.523  0.020  1.523
 ZHS  C27  C26   single    1.501  0.020  1.501
 ZHS  C28  C26   aromatic  1.390  0.020  1.390
 ZHS  C28  C29   aromatic  1.394  0.020  1.394
 ZHS  C30  C29   single    1.501  0.020  1.501
 ZHS  C26  C25   aromatic  1.394  0.020  1.394
 ZHS  C09  N08   single    1.449  0.020  1.449
 ZHS  C29  C31   aromatic  1.390  0.020  1.390
 ZHS  N08  C07   single    1.450  0.020  1.450
 ZHS  N08  C14   single    1.451  0.020  1.451
 ZHS  C07  C06   single    1.521  0.020  1.521
 ZHS  C25  C24   aromatic  1.382  0.020  1.382
 ZHS  C31  C24   aromatic  1.387  0.020  1.387
 ZHS  C06  C05   single    1.521  0.020  1.521
 ZHS  C24  O23   single    1.379  0.020  1.379
 ZHS  C14  C15   single    1.520  0.020  1.520
 ZHS  C15  C05   single    1.523  0.020  1.523
 ZHS  C05  N04   single    1.460  0.020  1.460
 ZHS  O23  C22   single    1.347  0.020  1.347
 ZHS  N32  C22   aromatic  1.309  0.020  1.309
 ZHS  N32  C18   aromatic  1.337  0.020  1.337
 ZHS  N04  N16   aromatic  1.316  0.020  1.316
 ZHS  N04  C03   aromatic  1.353  0.020  1.353
 ZHS  N16  N17   aromatic  1.291  0.020  1.291
 ZHS  C22  C21   aromatic  1.397  0.020  1.397
 ZHS  C03  C18   single    1.462  0.020  1.462
 ZHS  C03  C02   aromatic  1.380  0.020  1.380
 ZHS  C18  C19   aromatic  1.385  0.020  1.385
 ZHS  N17  C02   aromatic  1.347  0.020  1.347
 ZHS  C21  C20   aromatic  1.378  0.020  1.378
 ZHS  C02  C01   single    1.487  0.020  1.487
 ZHS  C19  C20   aromatic  1.393  0.020  1.393
 ZHS  C10  H101  single    0.970  0.020  1.090
 ZHS  C10  H102  single    0.970  0.020  1.090
 ZHS  C12  H123  single    0.970  0.020  1.090
 ZHS  C12  H121  single    0.970  0.020  1.090
 ZHS  C12  H122  single    0.970  0.020  1.090
 ZHS  C13  H131  single    0.970  0.020  1.090
 ZHS  C13  H132  single    0.970  0.020  1.090
 ZHS  C13  H133  single    0.970  0.020  1.090
 ZHS  C14  H141  single    0.970  0.020  1.090
 ZHS  C14  H142  single    0.970  0.020  1.090
 ZHS  C15  H151  single    0.970  0.020  1.090
 ZHS  C15  H152  single    0.970  0.020  1.090
 ZHS  C19  H191  single    0.930  0.020  1.080
 ZHS  C21  H211  single    0.930  0.020  1.080
 ZHS  C25  H251  single    0.930  0.020  1.080
 ZHS  C27  H273  single    0.970  0.020  1.090
 ZHS  C27  H271  single    0.970  0.020  1.090
 ZHS  C27  H272  single    0.970  0.020  1.090
 ZHS  C28  H281  single    0.930  0.020  1.080
 ZHS  C31  H311  single    0.930  0.020  1.080
 ZHS  C20  H201  single    0.930  0.020  1.080
 ZHS  C01  H011  single    0.970  0.020  1.090
 ZHS  C01  H013  single    0.970  0.020  1.090
 ZHS  C01  H012  single    0.970  0.020  1.090
 ZHS  C05  H051  single    0.970  0.020  1.090
 ZHS  C06  H062  single    0.970  0.020  1.090
 ZHS  C06  H061  single    0.970  0.020  1.090
 ZHS  C07  H072  single    0.970  0.020  1.090
 ZHS  C07  H071  single    0.970  0.020  1.090
 ZHS  C09  H092  single    0.970  0.020  1.090
 ZHS  C09  H091  single    0.970  0.020  1.090
 ZHS  C30  H303  single    0.970  0.020  1.090
 ZHS  C30  H302  single    0.970  0.020  1.090
 ZHS  C30  H301  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
 ZHS  H102  C10  H101  105.67  3.000
 ZHS  H102  C10  N11   111.90  3.000
 ZHS  H101  C10  N11   107.85  3.000
 ZHS  H102  C10  C09   106.80  3.000
 ZHS  H101  C10  C09   109.63  3.000
 ZHS  N11   C10  C09   114.63  3.000
 ZHS  H122  C12  H121  107.60  3.000
 ZHS  H122  C12  H123  107.20  3.000
 ZHS  H121  C12  H123  107.97  3.000
 ZHS  H122  C12  N11   109.72  3.000
 ZHS  H121  C12  N11   113.22  3.000
 ZHS  H123  C12  N11   110.90  3.000
 ZHS  H133  C13  H132  107.60  3.000
 ZHS  H133  C13  H131  107.61  3.000
 ZHS  H132  C13  H131  107.73  3.000
 ZHS  H133  C13  N11   113.53  3.000
 ZHS  H132  C13  N11   110.10  3.000
 ZHS  H131  C13  N11   110.07  3.000
 ZHS  H142  C14  H141  106.48  3.000
 ZHS  H142  C14  N08   108.75  3.000
 ZHS  H141  C14  N08   111.47  3.000
 ZHS  H142  C14  C15   109.14  3.000
 ZHS  H141  C14  C15   109.26  3.000
 ZHS  N08   C14  C15   111.59  3.000
 ZHS  H152  C15  H151  107.76  3.000
 ZHS  H152  C15  C05   110.29  3.000
 ZHS  H151  C15  C05   110.43  3.000
 ZHS  H152  C15  C14   109.43  3.000
 ZHS  H151  C15  C14   109.60  3.000
 ZHS  C05   C15  C14   109.30  3.000
 ZHS  N16   N17  C02   109.35  3.000
 ZHS  N32   C18  C03   116.93  3.000
 ZHS  C03   C18  C19   120.54  3.000
 ZHS  N32   C18  C19   122.49  3.000
 ZHS  H191  C19  C20   121.03  3.000
 ZHS  H191  C19  C18   121.02  3.000
 ZHS  C20   C19  C18   117.95  3.000
 ZHS  H211  C21  C20   121.89  3.000
 ZHS  H211  C21  C22   120.95  3.000
 ZHS  C20   C21  C22   117.15  3.000
 ZHS  O23   C22  N32   119.46  3.000
 ZHS  N32   C22  C21   123.80  3.000
 ZHS  O23   C22  C21   116.74  3.000
 ZHS  O23   C24  C31   120.40  3.000
 ZHS  O23   C24  C25   118.03  3.000
 ZHS  C31   C24  C25   121.50  3.000
 ZHS  H251  C25  C26   120.43  3.000
 ZHS  H251  C25  C24   119.93  3.000
 ZHS  C26   C25  C24   119.63  3.000
 ZHS  H281  C28  C26   119.14  3.000
 ZHS  H281  C28  C29   119.13  3.000
 ZHS  C26   C28  C29   121.73  3.000
 ZHS  C30   C29  C31   120.33  3.000
 ZHS  C31   C29  C28   118.84  3.000
 ZHS  C30   C29  C28   120.82  3.000
 ZHS  H311  C31  C29   120.28  3.000
 ZHS  H311  C31  C24   120.17  3.000
 ZHS  C29   C31  C24   119.55  3.000
 ZHS  H201  C20  C21   119.99  3.000
 ZHS  H201  C20  C19   120.12  3.000
 ZHS  C21   C20  C19   119.89  3.000
 ZHS  C03   C02  C01   129.70  3.000
 ZHS  C01   C02  N17   122.72  3.000
 ZHS  C03   C02  N17   107.57  3.000
 ZHS  N04   C03  C02   104.05  3.000
 ZHS  C02   C03  C18   129.79  3.000
 ZHS  N04   C03  C18   126.06  3.000
 ZHS  H051  C05  N04   106.06  3.000
 ZHS  H051  C05  C06   108.74  3.000
 ZHS  N04   C05  C06   111.53  3.000
 ZHS  H051  C05  C15   108.60  3.000
 ZHS  N04   C05  C15   111.52  3.000
 ZHS  C06   C05  C15   110.23  3.000
 ZHS  H061  C06  H062  107.95  3.000
 ZHS  H061  C06  C07   109.32  3.000
 ZHS  H062  C06  C07   109.70  3.000
 ZHS  H061  C06  C05   110.20  3.000
 ZHS  H062  C06  C05   109.68  3.000
 ZHS  C07   C06  C05   109.97  3.000
 ZHS  H071  C07  H072  106.67  3.000
 ZHS  H071  C07  N08   111.24  3.000
 ZHS  H072  C07  N08   109.68  3.000
 ZHS  H071  C07  C06   109.15  3.000
 ZHS  H072  C07  C06   108.31  3.000
 ZHS  N08   C07  C06   111.63  3.000
 ZHS  H091  C09  H092  105.80  3.000
 ZHS  H091  C09  N08   107.62  3.000
 ZHS  H092  C09  N08   111.78  3.000
 ZHS  H091  C09  C10   109.77  3.000
 ZHS  H092  C09  C10   106.67  3.000
 ZHS  N08   C09  C10   114.84  3.000
 ZHS  C28   C26  C27   121.06  3.000
 ZHS  C28   C26  C25   118.74  3.000
 ZHS  C27   C26  C25   120.20  3.000
 ZHS  H301  C30  H302  108.19  3.000
 ZHS  H301  C30  H303  107.34  3.000
 ZHS  H302  C30  H303  107.19  3.000
 ZHS  H301  C30  C29   111.52  3.000
 ZHS  H302  C30  C29   111.51  3.000
 ZHS  H303  C30  C29   110.87  3.000
 ZHS  N16   N04  C05   119.77  3.000
 ZHS  N16   N04  C03   110.54  3.000
 ZHS  C05   N04  C03   129.69  3.000
 ZHS  C09   N08  C07   112.69  3.000
 ZHS  C07   N08  C14   110.87  3.000
 ZHS  C09   N08  C14   110.31  3.000
 ZHS  C13   N11  C12   111.15  3.000
 ZHS  C12   N11  C10   112.73  3.000
 ZHS  C13   N11  C10   110.76  3.000
 ZHS  N04   N16  N17   108.49  3.000
 ZHS  C22   N32  C18   118.71  3.000
 ZHS  C24   O23  C22   119.92  3.000
 ZHS  H012  C01  H013  107.36  3.000
 ZHS  H012  C01  H011  107.55  3.000
 ZHS  H013  C01  H011  108.22  3.000
 ZHS  H012  C01  C02   111.80  3.000
 ZHS  H013  C01  C02   111.41  3.000
 ZHS  H011  C01  C02   110.33  3.000
 ZHS  H272  C27  H271  107.65  3.000
 ZHS  H272  C27  H273  107.86  3.000
 ZHS  H271  C27  H273  107.18  3.000
 ZHS  H272  C27  C26   111.47  3.000
 ZHS  H271  C27  C26   111.10  3.000
 ZHS  H273  C27  C26   111.38  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
 ZHS  CONST_01  C03   N04  N16  N17    0.00   0.0  0
 ZHS  CONST_02  N04   C03  C02  N17    0.00   0.0  0
 ZHS  CONST_03  C18   C03  C02  N17  180.00   0.0  0
 ZHS  CONST_04  C21   C22  N32  C18    0.00   0.0  0
 ZHS  CONST_05  N16   N04  C03  C18  180.00   0.0  0
 ZHS  CONST_06  C21   C20  C19  C18    0.00   0.0  0
 ZHS  CONST_07  C22   N32  C18  C19    0.00   0.0  0
 ZHS  CONST_10  C22   C21  C20  C19    0.00   0.0  0
 ZHS  CONST_11  C03   C18  N32  C22  180.00   0.0  0
 ZHS  CONST_12  C28   C26  C25  C24    0.00   0.0  0
 ZHS  CONST_13  C28   C29  C31  C24    0.00   0.0  0
 ZHS  CONST_14  C29   C28  C26  C25    0.00   0.0  0
 ZHS  CONST_15  C29   C31  C24  C25    0.00   0.0  0
 ZHS  CONST_16  C26   C28  C29  C31    0.00   0.0  0
 ZHS  CONST_17  C26   C25  C24  C31    0.00   0.0  0
 ZHS  CONST_18  N32   C22  C21  C20    0.00   0.0  0
 ZHS  CONST_19  N32   C18  C19  C20    0.00   0.0  0
 ZHS  CONST_20  C03   C18  C19  C20  180.00   0.0  0
 ZHS  CONST_21  N16   N04  C03  C02    0.00   0.0  0
 ZHS  CONST_23  N04   N16  N17  C02    0.00   0.0  0
 ZHS  CONST_24  N16   N17  C02  C03    0.00   0.0  0
 ZHS  CONST_26  C05   N04  N16  N17  180.00   0.0  0
 ZHS  CONST_27  C05   N04  C03  C18    0.00   0.0  0
 ZHS  CONST_28  C05   N04  C03  C02  180.00   0.0  0
 ZHS  CONST_29  O23   C22  N32  C18  180.00   0.0  0
 ZHS  CONST_30  C01   C02  C03  C18    0.00   0.0  0
 ZHS  CONST_31  C27   C26  C25  C24  180.00   0.0  0
 ZHS  CONST_32  C30   C29  C31  C24  180.00   0.0  0
 ZHS  CONST_33  C29   C28  C26  C27  180.00   0.0  0
 ZHS  CONST_34  O23   C24  C31  C29  180.00   0.0  0
 ZHS  CONST_35  O23   C22  C21  C20  180.00   0.0  0
 ZHS  CONST_36  N04   C03  C02  C01  180.00   0.0  0
 ZHS  CONST_37  N16   N17  C02  C01  180.00   0.0  0
 ZHS  CONST_38  C30   C29  C28  C26  180.00   0.0  0
 ZHS  CONST_39  O23   C24  C25  C26  180.00   0.0  0
 ZHS  CONST_40  H201  C20  C19  C18  180.00   0.0  0
 ZHS  CONST_41  H211  C21  C20  C19  180.00   0.0  0
 ZHS  CONST_42  H191  C19  C20  C21  180.00   0.0  0
 ZHS  CONST_43  H281  C28  C26  C25  180.00   0.0  0
 ZHS  CONST_44  H311  C31  C24  C25  180.00   0.0  0
 ZHS  CONST_45  H251  C25  C26  C28  180.00   0.0  0
 ZHS  Var_01    C06   C07  N08  C14   59.09  30.0  1
 ZHS  Var_02    C07   N08  C14  C15  -59.97  30.0  1
 ZHS  Var_03    N08   C07  C06  C05  -56.47  30.0  1
 ZHS  Var_04    N08   C14  C15  C05   57.80  30.0  1
 ZHS  Var_05    C25   C24  O23  C22  112.94  30.0  2
 ZHS  Var_06    N32   C22  O23  C24   -7.30  30.0  2
 ZHS  Var_07    H011  C01  C02  N17   22.32  30.0  2
 ZHS  Var_08    H273  C27  C26  C25  -45.82  30.0  2
 ZHS  Var_09    H303  C30  C29  C28   95.73  30.0  2
 ZHS  Var_10    N11   C10  C09  N08   47.53  30.0  2
 ZHS  Var_11    C09   C10  N11  C12   61.60  30.0  3
 ZHS  Var_12    H131  C13  N11  C10   57.59  30.0  3
 ZHS  Var_13    H123  C12  N11  C10  -62.45  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
 ZHS  chir_01  C05  C06  C15  N04  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
 ZHS  plan-1  N17   0.020
 ZHS  plan-1  C18   0.020
 ZHS  plan-1  C02   0.020
 ZHS  plan-1  C03   0.020
 ZHS  plan-1  C05   0.020
 ZHS  plan-1  N04   0.020
 ZHS  plan-1  N16   0.020
 ZHS  plan-1  C01   0.020
 ZHS  plan-2  C24   0.020
 ZHS  plan-2  C25   0.020
 ZHS  plan-2  C28   0.020
 ZHS  plan-2  C29   0.020
 ZHS  plan-2  C31   0.020
 ZHS  plan-2  C26   0.020
 ZHS  plan-2  C30   0.020
 ZHS  plan-2  O23   0.020
 ZHS  plan-2  H251  0.020
 ZHS  plan-2  H281  0.020
 ZHS  plan-2  H311  0.020
 ZHS  plan-2  C27   0.020
 ZHS  plan-3  C18   0.020
 ZHS  plan-3  C19   0.020
 ZHS  plan-3  C21   0.020
 ZHS  plan-3  C22   0.020
 ZHS  plan-3  C20   0.020
 ZHS  plan-3  C03   0.020
 ZHS  plan-3  N32   0.020
 ZHS  plan-3  O23   0.020
 ZHS  plan-3  H191  0.020
 ZHS  plan-3  H211  0.020
 ZHS  plan-3  H201  0.020

