# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 19:21:57 2020
#   Inital geometry file: a 186 line input string
#   Ligand name: (3s,5s,7s)-N-{7-[(3-O-carbamoyl-6-deoxy-5-methyl-4-O-methyl-beta-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-1-benzopyran-3-yl}tricyclo[3.3.1.1~3,7~]decane-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3C(=C(NC(=O)C45CC6CC(CC(C6)C4)C5)C(=O)Oc3c2C)O)OC1(C)C
#
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
 CZJ  CZJ  (3s,5s,7s)-N-{7-[(3-O-carbamoyl-6-deoxy-5-methyl-4-O-methyl-beta-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-1-benzopyran-3-yl}tricyclo[3.3.1.1~3,7~]decane-1-carboxamide  ligand  80  42  .  2021-08-07  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CZJ
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
 CZJ  C17   C  CR16  0  -0.352    1.6804   1.2114  -0.1764
 CZJ  C20   C  CR6   0   0.465   -2.0592   1.0228  -0.1413
 CZJ  C22   C  CR6   0  -0.084   -3.0190   0.1911  -0.6316
 CZJ  C24   C  C     0   0.610   -5.0771  -0.2596   0.5374
 CZJ  C26   C  C     0  -0.414   -6.9072   1.4633   0.6769
 CZJ  C28   C  C     0  -0.417   -9.0564   0.9091   1.8267
 CZJ  C02   C  CT    0   0.164    5.8170   1.9768  -0.3937
 CZJ  C03   C  CH3   0  -0.695    5.4593   2.4910   1.0036
 CZJ  C04   C  CH1   0   0.061    7.0211   1.0109  -0.3558
 CZJ  C07   C  CH1   0  -0.062    6.6644  -0.3910   0.1653
 CZJ  C12   C  CH1   0   0.014    5.4104  -0.9198  -0.5193
 CZJ  C14   C  CH1   0   0.269    4.3010   0.1217  -0.4228
 CZJ  C16   C  CR6   0   0.350    1.9640   0.0438  -0.8905
 CZJ  C18   C  CR16  0  -0.298    0.3712   1.5484   0.0824
 CZJ  C19   C  CR66  0  -0.092   -0.6689   0.7405  -0.3743
 CZJ  C25   C  CR6   0  -0.278   -6.5810  -0.0366   0.5302
 CZJ  C27   C  CR16  0  -0.247   -8.4238   1.6701   0.6622
 CZJ  C29   C  CR16  0  -0.253   -8.7487  -0.5813   1.6807
 CZJ  C30   C  C     0  -0.397   -7.2333  -0.7954   1.6928
 CZJ  C31   C  CH2   0  -0.420   -8.9910   1.1554  -0.6626
 CZJ  C32   C  CH1   0  -0.248   -8.6926  -0.3390  -0.8027
 CZJ  C33   C  CH2   0  -0.417   -9.3272  -1.0983   0.3627
 CZJ  C34   C  CH2   0  -0.411   -7.1775  -0.5534  -0.7965
 CZJ  C36   C  CR6   0   0.524   -2.6673  -0.9954  -1.3614
 CZJ  C39   C  CR66  0   0.369   -0.3583  -0.4112  -1.1014
 CZJ  C40   C  CR6   0  -0.103    0.9522  -0.7874  -1.3780
 CZJ  C41   C  CH3   0  -0.708    1.2977  -2.0278  -2.1475
 CZJ  N10   N  NH2   0  -0.830    6.5015  -1.1774   3.6015
 CZJ  N23   N  NH1   0  -0.743   -4.3761   0.4627  -0.3910
 CZJ  O05   O  O2    0  -0.490    7.5220   0.8623  -1.6616
 CZJ  O08   O  O2    0  -0.492    6.4434  -0.3332   1.5664
 CZJ  O11   O  O     0  -0.511    7.7659  -2.1235   1.9744
 CZJ  O13   O  OH1   0  -0.655    5.0500  -2.1251   0.0945
 CZJ  O15   O  O2    0  -0.492    3.2196  -0.3630  -1.1699
 CZJ  O21   O  OH1   0  -0.569   -2.3378   2.1066   0.5553
 CZJ  O35   O  O     0  -0.449   -4.5059  -1.0043   1.3087
 CZJ  O37   O  O     0  -0.474   -1.3395  -1.2217  -1.5593
 CZJ  O38   O  O     0  -0.431   -3.4403  -1.8040  -1.8123
 CZJ  O42   O  O2    0  -0.504    4.6995   1.3231  -1.0055
 CZJ  H171  H  HCR6  0   0.296    2.4680   1.8703   0.1589
 CZJ  H262  H  H     0   0.240   -6.4830   1.8429   1.6125
 CZJ  H261  H  H     0   0.230   -6.4616   2.0478  -0.1340
 CZJ  H282  H  H     0   0.224   -8.6643   1.2843   2.7779
 CZJ  H281  H  H     0   0.225  -10.1385   1.0730   1.8441
 CZJ  H013  H  HCH3  0   0.245    6.2480   2.8983  -2.3237
 CZJ  H012  H  HCH3  0   0.236    5.3010   3.8992  -1.2177
 CZJ  H011  H  HCH3  0   0.231    7.0269   3.6777  -0.9466
 CZJ  H033  H  HCH3  0   0.246    6.2959   3.0569   1.4145
 CZJ  H031  H  HCH3  0   0.243    4.6064   3.1678   0.9373
 CZJ  H032  H  HCH3  0   0.251    5.2182   1.7123   1.7231
 CZJ  H041  H  HCH1  0   0.244    7.7828   1.4502   0.3043
 CZJ  H062  H  HCH3  0   0.210    9.1778  -0.3450  -1.2313
 CZJ  H063  H  HCH3  0   0.241    9.1725   0.5107  -2.7773
 CZJ  H061  H  HCH3  0   0.214    9.4935   1.3995  -1.2771
 CZJ  H071  H  HCH1  0   0.281    7.4966  -1.0692  -0.0401
 CZJ  H121  H  HCH1  0   0.243    5.6510  -1.0557  -1.5824
 CZJ  H141  H  HCH1  0   0.221    3.9927   0.2510   0.6254
 CZJ  H181  H  HCR6  0   0.279    0.1565   2.4517   0.6358
 CZJ  H271  H  HCR6  0   0.231   -8.6325   2.7392   0.7622
 CZJ  H291  H  HCR6  0   0.227   -9.1885  -1.1316   2.5176
 CZJ  H302  H  H     0   0.230   -7.0090  -1.8630   1.6190
 CZJ  H301  H  H     0   0.230   -6.8174  -0.4497   2.6440
 CZJ  H311  H  HCH2  0   0.227  -10.0710   1.3285  -0.7044
 CZJ  H312  H  HCH2  0   0.224   -8.5496   1.7067  -1.4997
 CZJ  H321  H  HCH1  0   0.231   -9.0970  -0.7088  -1.7492
 CZJ  H331  H  HCH2  0   0.224   -9.1384  -2.1720   0.2630
 CZJ  H332  H  HCH2  0   0.225  -10.4138  -0.9668   0.3491
 CZJ  H341  H  HCH2  0   0.232   -6.7376  -0.0321  -1.6525
 CZJ  H342  H  HCH2  0   0.241   -6.9411  -1.6146  -0.9222
 CZJ  H413  H  HCH3  0   0.251    1.8748  -2.7214  -1.5337
 CZJ  H411  H  HCH3  0   0.258    0.4142  -2.5551  -2.4946
 CZJ  H412  H  HCH3  0   0.255    1.9044  -1.7902  -3.0215
 CZJ  H101  H  HNH2  0   0.410    6.7994  -1.8322   4.3030
 CZJ  H102  H  HNH2  0   0.407    5.7949  -0.5067   3.8496
 CZJ  H231  H  HNH1  0   0.410   -4.8931   0.9419  -1.1142
 CZJ  H131  H  HOH1  0   0.457    4.3646  -2.5476  -0.4328
 CZJ  H211  H  HOH1  0   0.486   -3.2992   2.2090   0.6340
 CZJ  C01   C  CH3   0  -0.658    6.1170   3.1786  -1.2811
 CZJ  C06   C  CH3   0  -0.409    8.9028   0.5932  -1.7256
 CZJ  C09   C  C     0   0.723    6.9654  -1.2943   2.3503

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
 CZJ  C34  C32   single    1.530  0.020  1.530
 CZJ  C34  C25   single    1.544  0.020  1.544
 CZJ  C32  C33   single    1.529  0.020  1.529
 CZJ  C32  C31   single    1.530  0.020  1.530
 CZJ  C33  C29   single    1.529  0.020  1.529
 CZJ  O21  C20   single    1.318  0.020  1.318
 CZJ  O35  C24   double    1.215  0.020  1.215
 CZJ  C18  C17   aromatic  1.376  0.020  1.376
 CZJ  C18  C19   aromatic  1.394  0.020  1.394
 CZJ  O13  C12   single    1.400  0.020  1.400
 CZJ  C17  C16   aromatic  1.398  0.020  1.398
 CZJ  C31  C27   single    1.530  0.020  1.530
 CZJ  C25  C24   single    1.520  0.020  1.520
 CZJ  C25  C30   single    1.534  0.020  1.534
 CZJ  C25  C26   single    1.542  0.020  1.542
 CZJ  C24  N23   single    1.369  0.020  1.369
 CZJ  O42  C14   single    1.393  0.020  1.393
 CZJ  O42  C02   single    1.432  0.020  1.432
 CZJ  C30  C29   single    1.530  0.020  1.530
 CZJ  C29  C28   single    1.529  0.020  1.529
 CZJ  C20  C19   single    1.438  0.020  1.438
 CZJ  C20  C22   double    1.361  0.020  1.361
 CZJ  C14  C12   single    1.525  0.020  1.525
 CZJ  C14  O15   single    1.401  0.020  1.401
 CZJ  C19  C39   aromatic  1.397  0.020  1.397
 CZJ  C12  C07   single    1.523  0.020  1.523
 CZJ  C16  O15   single    1.349  0.020  1.349
 CZJ  C16  C40   aromatic  1.397  0.020  1.397
 CZJ  C03  C02   single    1.531  0.020  1.531
 CZJ  N23  C22   single    1.405  0.020  1.405
 CZJ  C22  C36   single    1.437  0.020  1.437
 CZJ  C26  C27   single    1.531  0.020  1.531
 CZJ  C02  C04   single    1.544  0.020  1.544
 CZJ  C02  C01   single    1.524  0.020  1.524
 CZJ  C27  C28   single    1.528  0.020  1.528
 CZJ  C39  C40   aromatic  1.391  0.020  1.391
 CZJ  C39  O37   single    1.353  0.020  1.353
 CZJ  C40  C41   single    1.500  0.020  1.500
 CZJ  C04  C07   single    1.538  0.020  1.538
 CZJ  C04  O05   single    1.406  0.020  1.406
 CZJ  C07  O08   single    1.420  0.020  1.420
 CZJ  C36  O37   single    1.361  0.020  1.361
 CZJ  C36  O38   double    1.206  0.020  1.206
 CZJ  O08  C09   single    1.346  0.020  1.346
 CZJ  O05  C06   single    1.408  0.020  1.408
 CZJ  C09  O11   double    1.212  0.020  1.212
 CZJ  C09  N10   single    1.340  0.020  1.340
 CZJ  C17  H171  single    0.930  0.020  1.080
 CZJ  C26  H262  single    0.970  0.020  1.090
 CZJ  C26  H261  single    0.970  0.020  1.090
 CZJ  C28  H282  single    0.970  0.020  1.090
 CZJ  C28  H281  single    0.970  0.020  1.090
 CZJ  C01  H013  single    0.970  0.020  1.090
 CZJ  C01  H012  single    0.970  0.020  1.090
 CZJ  C01  H011  single    0.970  0.020  1.090
 CZJ  C03  H033  single    0.970  0.020  1.090
 CZJ  C03  H031  single    0.970  0.020  1.090
 CZJ  C03  H032  single    0.970  0.020  1.090
 CZJ  C04  H041  single    0.970  0.020  1.090
 CZJ  C06  H062  single    0.970  0.020  1.090
 CZJ  C06  H063  single    0.970  0.020  1.090
 CZJ  C06  H061  single    0.970  0.020  1.090
 CZJ  C07  H071  single    0.970  0.020  1.090
 CZJ  C12  H121  single    0.970  0.020  1.090
 CZJ  C14  H141  single    0.970  0.020  1.090
 CZJ  C18  H181  single    0.930  0.020  1.080
 CZJ  C27  H271  single    0.970  0.020  1.090
 CZJ  C29  H291  single    0.970  0.020  1.090
 CZJ  C30  H302  single    0.970  0.020  1.090
 CZJ  C30  H301  single    0.970  0.020  1.090
 CZJ  C31  H311  single    0.970  0.020  1.090
 CZJ  C31  H312  single    0.970  0.020  1.090
 CZJ  C32  H321  single    0.970  0.020  1.090
 CZJ  C33  H331  single    0.970  0.020  1.090
 CZJ  C33  H332  single    0.970  0.020  1.090
 CZJ  C34  H341  single    0.970  0.020  1.090
 CZJ  C34  H342  single    0.970  0.020  1.090
 CZJ  C41  H413  single    0.970  0.020  1.090
 CZJ  C41  H411  single    0.970  0.020  1.090
 CZJ  C41  H412  single    0.970  0.020  1.090
 CZJ  N10  H101  single    0.860  0.020  1.020
 CZJ  N10  H102  single    0.860  0.020  1.020
 CZJ  N23  H231  single    0.890  0.020  1.040
 CZJ  O13  H131  single    0.850  0.020  0.980
 CZJ  O21  H211  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
 CZJ  H171  C17  C18   119.07  3.000
 CZJ  H171  C17  C16   121.34  3.000
 CZJ  C18   C17  C16   119.57  3.000
 CZJ  O21   C20  C19   116.84  3.000
 CZJ  C19   C20  C22   120.23  3.000
 CZJ  O21   C20  C22   122.93  3.000
 CZJ  N23   C22  C36   118.90  3.000
 CZJ  C36   C22  C20   120.99  3.000
 CZJ  N23   C22  C20   120.08  3.000
 CZJ  O35   C24  N23   120.88  3.000
 CZJ  N23   C24  C25   115.20  3.000
 CZJ  O35   C24  C25   123.92  3.000
 CZJ  H261  C26  H262  106.86  3.000
 CZJ  H261  C26  C27   108.91  3.000
 CZJ  H262  C26  C27   110.19  3.000
 CZJ  H261  C26  C25   111.28  3.000
 CZJ  H262  C26  C25   109.67  3.000
 CZJ  C27   C26  C25   109.88  3.000
 CZJ  H281  C28  H282  106.79  3.000
 CZJ  H281  C28  C29   110.28  3.000
 CZJ  H282  C28  C29   110.18  3.000
 CZJ  H281  C28  C27   110.29  3.000
 CZJ  H282  C28  C27   110.06  3.000
 CZJ  C29   C28  C27   109.23  3.000
 CZJ  O42   C02  C04   109.48  3.000
 CZJ  C04   C02  C03   111.71  3.000
 CZJ  O42   C02  C03   111.16  3.000
 CZJ  C04   C02  C01   110.74  3.000
 CZJ  C03   C02  C01   108.21  3.000
 CZJ  O42   C02  C01   105.36  3.000
 CZJ  H032  C03  H031  108.13  3.000
 CZJ  H032  C03  H033  107.00  3.000
 CZJ  H031  C03  H033  107.50  3.000
 CZJ  H032  C03  C02   114.53  3.000
 CZJ  H031  C03  C02   109.61  3.000
 CZJ  H033  C03  C02   109.81  3.000
 CZJ  H041  C04  O05   110.66  3.000
 CZJ  H041  C04  C07   108.75  3.000
 CZJ  O05   C04  C07   107.51  3.000
 CZJ  H041  C04  C02   107.76  3.000
 CZJ  O05   C04  C02   108.73  3.000
 CZJ  C07   C04  C02   113.44  3.000
 CZJ  H071  C07  O08   109.23  3.000
 CZJ  H071  C07  C12   109.08  3.000
 CZJ  O08   C07  C12   109.24  3.000
 CZJ  H071  C07  C04   108.99  3.000
 CZJ  O08   C07  C04   109.48  3.000
 CZJ  C12   C07  C04   110.80  3.000
 CZJ  H121  C12  O13   111.98  3.000
 CZJ  H121  C12  C14   107.77  3.000
 CZJ  O13   C12  C14   111.90  3.000
 CZJ  H121  C12  C07   107.31  3.000
 CZJ  C14   C12  C07   109.47  3.000
 CZJ  O13   C12  C07   108.29  3.000
 CZJ  H141  C14  O42   112.16  3.000
 CZJ  H141  C14  O15   109.42  3.000
 CZJ  O42   C14  O15   107.22  3.000
 CZJ  H141  C14  C12   110.15  3.000
 CZJ  O15   C14  C12   106.95  3.000
 CZJ  O42   C14  C12   110.75  3.000
 CZJ  O15   C16  C40   114.98  3.000
 CZJ  C40   C16  C17   121.88  3.000
 CZJ  O15   C16  C17   123.13  3.000
 CZJ  H181  C18  C19   120.26  3.000
 CZJ  H181  C18  C17   119.32  3.000
 CZJ  C19   C18  C17   120.42  3.000
 CZJ  C39   C19  C18   118.85  3.000
 CZJ  C39   C19  C20   117.47  3.000
 CZJ  C18   C19  C20   123.69  3.000
 CZJ  C34   C25  C30   108.75  3.000
 CZJ  C30   C25  C26   108.61  3.000
 CZJ  C34   C25  C26   109.01  3.000
 CZJ  C26   C25  C24   110.58  3.000
 CZJ  C30   C25  C24   110.15  3.000
 CZJ  C34   C25  C24   109.71  3.000
 CZJ  H271  C27  C31   109.70  3.000
 CZJ  H271  C27  C28   109.76  3.000
 CZJ  C31   C27  C28   109.80  3.000
 CZJ  H271  C27  C26   108.68  3.000
 CZJ  C28   C27  C26   109.61  3.000
 CZJ  C31   C27  C26   109.28  3.000
 CZJ  H291  C29  C33   109.70  3.000
 CZJ  H291  C29  C30   108.76  3.000
 CZJ  C33   C29  C30   109.52  3.000
 CZJ  H291  C29  C28   109.66  3.000
 CZJ  C30   C29  C28   109.57  3.000
 CZJ  C33   C29  C28   109.62  3.000
 CZJ  H301  C30  H302  106.81  3.000
 CZJ  H301  C30  C29   109.82  3.000
 CZJ  H302  C30  C29   109.83  3.000
 CZJ  H301  C30  C25   109.93  3.000
 CZJ  H302  C30  C25   110.16  3.000
 CZJ  C29   C30  C25   110.23  3.000
 CZJ  H312  C31  H311  106.79  3.000
 CZJ  H312  C31  C32   110.05  3.000
 CZJ  H311  C31  C32   110.08  3.000
 CZJ  H312  C31  C27   110.06  3.000
 CZJ  H311  C31  C27   110.22  3.000
 CZJ  C32   C31  C27   109.60  3.000
 CZJ  H321  C32  C34   108.80  3.000
 CZJ  H321  C32  C33   109.77  3.000
 CZJ  C34   C32  C33   109.77  3.000
 CZJ  H321  C32  C31   109.71  3.000
 CZJ  C33   C32  C31   109.52  3.000
 CZJ  C34   C32  C31   109.24  3.000
 CZJ  H332  C33  H331  106.73  3.000
 CZJ  H332  C33  C32   110.05  3.000
 CZJ  H331  C33  C32   110.25  3.000
 CZJ  H332  C33  C29   110.23  3.000
 CZJ  H331  C33  C29   110.17  3.000
 CZJ  C32   C33  C29   109.39  3.000
 CZJ  H342  C34  H341  106.57  3.000
 CZJ  H342  C34  C32   110.44  3.000
 CZJ  H341  C34  C32   109.15  3.000
 CZJ  H342  C34  C25   109.87  3.000
 CZJ  H341  C34  C25   110.94  3.000
 CZJ  C32   C34  C25   109.83  3.000
 CZJ  O38   C36  O37   117.34  3.000
 CZJ  O38   C36  C22   125.92  3.000
 CZJ  O37   C36  C22   116.74  3.000
 CZJ  O37   C39  C40   117.00  3.000
 CZJ  O37   C39  C19   120.60  3.000
 CZJ  C40   C39  C19   122.40  3.000
 CZJ  C41   C40  C39   122.86  3.000
 CZJ  C41   C40  C16   120.27  3.000
 CZJ  C39   C40  C16   116.87  3.000
 CZJ  H412  C41  H411  107.60  3.000
 CZJ  H412  C41  H413  107.17  3.000
 CZJ  H411  C41  H413  107.54  3.000
 CZJ  H412  C41  C40   111.05  3.000
 CZJ  H411  C41  C40   112.22  3.000
 CZJ  H413  C41  C40   111.03  3.000
 CZJ  H102  N10  H101  118.09  3.000
 CZJ  H102  N10  C09   122.15  3.000
 CZJ  H101  N10  C09   119.51  3.000
 CZJ  H231  N23  C24   118.28  3.000
 CZJ  H231  N23  C22   117.62  3.000
 CZJ  C24   N23  C22   120.57  3.000
 CZJ  C06   O05  C04   114.31  3.000
 CZJ  C09   O08  C07   119.04  3.000
 CZJ  H131  O13  C12   108.73  3.000
 CZJ  C16   O15  C14   120.24  3.000
 CZJ  H211  O21  C20   109.83  3.000
 CZJ  C39   O37  C36   123.97  3.000
 CZJ  C14   O42  C02   115.98  3.000
 CZJ  H011  C01  H012  107.70  3.000
 CZJ  H011  C01  H013  108.16  3.000
 CZJ  H012  C01  H013  108.43  3.000
 CZJ  H011  C01  C02   110.28  3.000
 CZJ  H012  C01  C02   109.88  3.000
 CZJ  H013  C01  C02   112.26  3.000
 CZJ  H061  C06  H063  108.52  3.000
 CZJ  H061  C06  H062  108.08  3.000
 CZJ  H063  C06  H062  107.98  3.000
 CZJ  H061  C06  O05   111.68  3.000
 CZJ  H063  C06  O05   107.53  3.000
 CZJ  H062  C06  O05   112.91  3.000
 CZJ  O11   C09  O08   124.34  3.000
 CZJ  O11   C09  N10   125.31  3.000
 CZJ  O08   C09  N10   110.33  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
 CZJ  CONST_01  C39   C19  C18  C17     0.00   0.0  0
 CZJ  CONST_02  C39   C40  C16  C17     0.00   0.0  0
 CZJ  CONST_03  C19   C18  C17  C16     0.00   0.0  0
 CZJ  CONST_04  C19   C39  C40  C16     0.00   0.0  0
 CZJ  CONST_05  C40   C16  C17  C18     0.00   0.0  0
 CZJ  CONST_06  C40   C39  C19  C18     0.00   0.0  0
 CZJ  CONST_07  C41   C40  C16  C17   180.00   0.0  0
 CZJ  CONST_08  O15   C16  C17  C18   180.00   0.0  0
 CZJ  CONST_09  C41   C40  C39  C19   180.00   0.0  0
 CZJ  CONST_10  O15   C16  C40  C39   180.00   0.0  0
 CZJ  CONST_11  O37   C39  C40  C41     0.00   0.0  0
 CZJ  CONST_12  H181  C18  C19  C20     0.00   0.0  0
 CZJ  CONST_13  H171  C17  C18  C19   180.00   0.0  0
 CZJ  CONST_14  C25   C24  N23  C22   180.00   0.0  0
 CZJ  CONST_15  O35   C24  N23  C22     0.00   0.0  0
 CZJ  CONST_16  H231  N23  C24  C25     0.00   0.0  0
 CZJ  Var_01    O37   C36  C22  C20    -1.47  30.0  1
 CZJ  Var_02    C18   C19  C20  C22   179.36  30.0  1
 CZJ  Var_03    C36   C22  C20  C19     1.43  30.0  1
 CZJ  Var_04    C40   C39  O37  C36   179.49  30.0  1
 CZJ  Var_05    C40   C16  O15  C14  -160.50  30.0  2
 CZJ  Var_06    C24   N23  C22  C20  -104.30  30.0  1
 CZJ  Var_07    H033  C03  C02  C04    62.16  30.0  3
 CZJ  Var_08    H013  C01  C02  C04    65.00  30.0  3
 CZJ  Var_09    H413  C41  C40  C16    61.71  30.0  2
 CZJ  Var_10    O11   C09  O08  C07    10.19  30.0  3
 CZJ  Var_11    H062  C06  O05  C04    61.60  30.0  3
 CZJ  Var_12    H101  N10  C09  O08   179.60  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
 CZJ  chir_01  C04  C02  C07  O05  negativ
 CZJ  chir_02  C07  O08  C12  C04  negativ
 CZJ  chir_03  C12  O13  C14  C07  negativ
 CZJ  chir_04  C14  O15  O42  C12  positiv
 CZJ  chir_05  C25  C24  C30  C26  negativ
 CZJ  chir_06  C27  C31  C26  C28  positiv
 CZJ  chir_07  C29  C28  C30  C33  positiv
 CZJ  chir_08  C32  C34  C33  C31  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
 CZJ  plan-1  C22   0.020
 CZJ  plan-1  C24   0.020
 CZJ  plan-1  C25   0.020
 CZJ  plan-1  N23   0.020
 CZJ  plan-1  O35   0.020
 CZJ  plan-1  H231  0.020
 CZJ  plan-2  C17   0.020
 CZJ  plan-2  C20   0.020
 CZJ  plan-2  C16   0.020
 CZJ  plan-2  C18   0.020
 CZJ  plan-2  C19   0.020
 CZJ  plan-2  C39   0.020
 CZJ  plan-2  C40   0.020
 CZJ  plan-2  C41   0.020
 CZJ  plan-2  O15   0.020
 CZJ  plan-2  O37   0.020
 CZJ  plan-2  H171  0.020
 CZJ  plan-2  H181  0.020
 CZJ  plan-3  C22   0.020
 CZJ  plan-3  C36   0.020
 CZJ  plan-3  O37   0.020
 CZJ  plan-3  O38   0.020
 CZJ  plan-4  N10   0.020
 CZJ  plan-4  O08   0.020
 CZJ  plan-4  O11   0.020
 CZJ  plan-4  C09   0.020

