# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 04:50:24 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: 3-[(3~{S})-3-methoxypiperidin-1-yl]carbonyl-~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-1~{H}-indazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@H]1CCCN(C1)C(=O)c2n[nH]c3cc(O)c(cc23)C(=O)N(C)c4ccc(cc4)N5CCOCC5
#
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
 9RZ  9RZ  3-[(3~{S})-3-methoxypiperidin-1-yl]carbonyl-~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-1~{H}-indazole-5-carboxamide  ligand  67  36  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9RZ
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
 9RZ  C1    C  C     0   0.504   1.1576  -1.4814   0.5949
 9RZ  C7    C  CR6   0   0.368  -0.5727  -3.3024   0.5700
 9RZ  C9    C  CR56  0   0.436  -2.8675  -2.7805   0.3725
 9RZ  C10   C  CR56  0  -0.064  -2.5887  -1.4142   0.2238
 9RZ  C11   C  CR5   0   0.060  -3.8726  -0.8084   0.0730
 9RZ  C14   C  C     0   0.536  -4.1076   0.6543  -0.0098
 9RZ  C16   C  CH2   0  -0.321  -6.2976   0.3871  -1.2160
 9RZ  C19   C  CH1   0   0.086  -6.7563   2.6217   0.5719
 9RZ  C20   C  CH2   0  -0.476  -7.9314   1.8137   0.0378
 9RZ  C21   C  CH2   0  -0.442  -7.5156   0.3846  -0.3047
 9RZ  C24   C  CR6   0   0.291   3.1096  -0.5130  -0.3722
 9RZ  C27   C  CR16  0  -0.337   5.4954  -0.8015  -0.2079
 9RZ  C32   C  CH2   0  -0.330   7.1588   2.5421  -0.2669
 9RZ  C33   C  CH2   0  -0.184   8.6079   2.8651  -0.5851
 9RZ  C35   C  CH2   0  -0.188   9.3493   0.9293   0.4391
 9RZ  N2    N  NT    0  -0.541   1.8054  -1.0644  -0.5133
 9RZ  O3    O  O     0  -0.471   1.6717  -1.4741   1.7020
 9RZ  C4    C  CR6   0  -0.206  -0.2633  -1.9248   0.4268
 9RZ  C5    C  CR16  0  -0.313  -1.2547  -0.9895   0.2491
 9RZ  C6    C  CR16  0  -0.437  -1.8757  -3.7500   0.5374
 9RZ  N12   N  N     0  -0.235  -4.8157  -1.7193   0.1457
 9RZ  N13   N  NR15  0  -0.539  -4.2152  -2.8897   0.3180
 9RZ  O15   O  O     0  -0.493  -3.2441   1.3822   0.4719
 9RZ  N17   N  NT    0  -0.461  -5.2203   1.1434  -0.5948
 9RZ  C18   C  CH2   0  -0.355  -5.5723   2.5400  -0.4031
 9RZ  O22   O  O2    0  -0.492  -7.1876   3.9471   0.7607
 9RZ  C23   C  CH3   0  -0.410  -6.3397   4.7271   1.5702
 9RZ  C25   C  CR16  0  -0.257   3.2922   0.8587  -0.3442
 9RZ  C26   C  CR6   0   0.377   5.6989   0.5882  -0.1853
 9RZ  C28   C  CR16  0  -0.363   4.5641   1.4062  -0.2478
 9RZ  C29   C  CR16  0  -0.259   4.2258  -1.3380  -0.3005
 9RZ  N31   N  NT    0  -0.524   6.9885   1.1073  -0.1456
 9RZ  O34   O  O2    0  -0.482   9.4929   2.3298   0.3710
 9RZ  C36   C  CH2   0  -0.322   7.9327   0.5291   0.8015
 9RZ  H1    H  HCH2  0   0.276  -5.9757  -0.6188  -1.4583
 9RZ  H2    H  HCH2  0   0.248  -6.5414   0.8878  -2.1582
 9RZ  H3    H  HCH1  0   0.204  -6.4287   2.1902   1.5324
 9RZ  H4    H  HCH2  0   0.247  -8.7418   1.8089   0.7702
 9RZ  H5    H  HCH2  0   0.225  -8.3128   2.3060  -0.8636
 9RZ  H7    H  HCH2  0   0.244  -8.3390  -0.1389  -0.7943
 9RZ  H6    H  HCH2  0   0.231  -7.2741  -0.1739   0.6033
 9RZ  H8    H  HCR6  0   0.265   6.3382  -1.4787  -0.1822
 9RZ  H10   H  HCH3  0   0.247   0.9376  -0.1513  -2.2118
 9RZ  H11   H  HCH3  0   0.257   2.0558  -1.4821  -2.5377
 9RZ  H9    H  HCH3  0   0.263   0.4417  -1.8229  -1.9249
 9RZ  H13   H  HCH2  0   0.221   6.8459   3.0729   0.6451
 9RZ  H12   H  HCH2  0   0.257   6.5496   2.9183  -1.0903
 9RZ  H14   H  HCH2  0   0.205   8.8488   2.4812  -1.5864
 9RZ  H15   H  HCH2  0   0.243   8.7471   3.9469  -0.5961
 9RZ  H17   H  HCH2  0   0.206   9.6220   0.4678  -0.5204
 9RZ  H16   H  HCH2  0   0.242  10.0401   0.5628   1.1997
 9RZ  H18   H  HCR6  0   0.265  -1.0055   0.0570   0.1366
 9RZ  H19   H  HCR6  0   0.290  -2.1171  -4.8013   0.6374
 9RZ  H20   H  HOH1  0   0.482   0.1887  -5.0433   0.7718
 9RZ  HN13  H  HNR5  0   0.424  -4.7724  -3.7238   0.4144
 9RZ  H23   H  HCH2  0   0.248  -5.8604   2.9698  -1.3683
 9RZ  H22   H  HCH2  0   0.271  -4.7081   3.0901  -0.0392
 9RZ  H25   H  HCH3  0   0.238  -6.8467   5.6704   1.7694
 9RZ  H26   H  HCH3  0   0.208  -6.1299   4.2369   2.5276
 9RZ  H24   H  HCH3  0   0.209  -5.3815   4.9525   1.0911
 9RZ  H27   H  HCR6  0   0.258   2.4346   1.5189  -0.3866
 9RZ  H28   H  HCR6  0   0.271   4.6519   2.4827  -0.2119
 9RZ  H29   H  HCR6  0   0.257   4.1036  -2.4135  -0.3329
 9RZ  H30   H  HCH2  0   0.259   7.8767  -0.5575   0.7879
 9RZ  H31   H  HCH2  0   0.225   7.7030   0.8553   1.8264
 9RZ  O8    O  OH1   0  -0.617   0.4789  -4.1254   0.7133
 9RZ  C30   C  CH3   0  -0.528   1.2753  -1.1293  -1.8653

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
 9RZ  C30  N2    single    1.454  0.020  1.454
 9RZ  O3   C1    double    1.221  0.020  1.221
 9RZ  N2   C1    single    1.350  0.020  1.350
 9RZ  N2   C24   single    1.423  0.020  1.423
 9RZ  C1   C4    single    1.498  0.020  1.498
 9RZ  C29  C24   aromatic  1.390  0.020  1.390
 9RZ  C29  C27   aromatic  1.381  0.020  1.381
 9RZ  C24  C25   aromatic  1.384  0.020  1.384
 9RZ  C23  O22   single    1.408  0.020  1.408
 9RZ  O22  C19   single    1.407  0.020  1.407
 9RZ  C4   C5    aromatic  1.375  0.020  1.375
 9RZ  C4   C7    aromatic  1.419  0.020  1.419
 9RZ  O8   C7    single    1.343  0.020  1.343
 9RZ  C27  C26   aromatic  1.405  0.020  1.405
 9RZ  C25  C28   aromatic  1.388  0.020  1.388
 9RZ  C20  C19   single    1.523  0.020  1.523
 9RZ  C20  C21   single    1.527  0.020  1.527
 9RZ  C5   C10   aromatic  1.400  0.020  1.400
 9RZ  C7   C6    aromatic  1.378  0.020  1.378
 9RZ  C18  C19   single    1.536  0.020  1.536
 9RZ  C18  N17   single    1.453  0.020  1.453
 9RZ  C26  C28   aromatic  1.400  0.020  1.400
 9RZ  C26  N31   single    1.391  0.020  1.391
 9RZ  C16  C21   single    1.521  0.020  1.521
 9RZ  C16  N17   single    1.456  0.020  1.456
 9RZ  N17  C14   single    1.349  0.020  1.349
 9RZ  C10  C9    aromatic  1.402  0.020  1.402
 9RZ  C10  C11   aromatic  1.428  0.020  1.428
 9RZ  C6   C9    aromatic  1.397  0.020  1.397
 9RZ  C36  N31   single    1.457  0.020  1.457
 9RZ  C36  C35   single    1.516  0.020  1.516
 9RZ  N31  C32   single    1.450  0.020  1.450
 9RZ  C9   N13   aromatic  1.353  0.020  1.353
 9RZ  C14  C11   single    1.484  0.020  1.484
 9RZ  C14  O15   double    1.228  0.020  1.228
 9RZ  C11  N12   aromatic  1.313  0.020  1.313
 9RZ  C35  O34   single    1.409  0.020  1.409
 9RZ  C32  C33   single    1.518  0.020  1.518
 9RZ  N13  N12   aromatic  1.327  0.020  1.327
 9RZ  O34  C33   single    1.409  0.020  1.409
 9RZ  C16  H1    single    0.970  0.020  1.090
 9RZ  C16  H2    single    0.970  0.020  1.090
 9RZ  C19  H3    single    0.970  0.020  1.090
 9RZ  C20  H4    single    0.970  0.020  1.090
 9RZ  C20  H5    single    0.970  0.020  1.090
 9RZ  C21  H7    single    0.970  0.020  1.090
 9RZ  C21  H6    single    0.970  0.020  1.090
 9RZ  C27  H8    single    0.930  0.020  1.080
 9RZ  C30  H10   single    0.970  0.020  1.090
 9RZ  C30  H11   single    0.970  0.020  1.090
 9RZ  C30  H9    single    0.970  0.020  1.090
 9RZ  C32  H13   single    0.970  0.020  1.090
 9RZ  C32  H12   single    0.970  0.020  1.090
 9RZ  C33  H14   single    0.970  0.020  1.090
 9RZ  C33  H15   single    0.970  0.020  1.090
 9RZ  C35  H17   single    0.970  0.020  1.090
 9RZ  C35  H16   single    0.970  0.020  1.090
 9RZ  C5   H18   single    0.930  0.020  1.080
 9RZ  C6   H19   single    0.930  0.020  1.080
 9RZ  O8   H20   single    0.850  0.020  0.980
 9RZ  N13  HN13  single    0.860  0.020  1.020
 9RZ  C18  H23   single    0.970  0.020  1.090
 9RZ  C18  H22   single    0.970  0.020  1.090
 9RZ  C23  H25   single    0.970  0.020  1.090
 9RZ  C23  H26   single    0.970  0.020  1.090
 9RZ  C23  H24   single    0.970  0.020  1.090
 9RZ  C25  H27   single    0.930  0.020  1.080
 9RZ  C28  H28   single    0.930  0.020  1.080
 9RZ  C29  H29   single    0.930  0.020  1.080
 9RZ  C36  H30   single    0.970  0.020  1.090
 9RZ  C36  H31   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
 9RZ  C4    C1   O3   120.20  3.000
 9RZ  C4    C1   N2   117.04  3.000
 9RZ  O3    C1   N2   122.73  3.000
 9RZ  O8    C7   C6   122.94  3.000
 9RZ  C6    C7   C4   121.27  3.000
 9RZ  O8    C7   C4   115.78  3.000
 9RZ  N13   C9   C6   130.99  3.000
 9RZ  N13   C9   C10  105.80  3.000
 9RZ  C6    C9   C10  123.21  3.000
 9RZ  C5    C10  C11  136.89  3.000
 9RZ  C11   C10  C9   104.23  3.000
 9RZ  C5    C10  C9   118.88  3.000
 9RZ  N12   C11  C14  124.97  3.000
 9RZ  N12   C11  C10  110.22  3.000
 9RZ  C14   C11  C10  124.52  3.000
 9RZ  N17   C14  O15  122.36  3.000
 9RZ  O15   C14  C11  116.82  3.000
 9RZ  N17   C14  C11  120.82  3.000
 9RZ  H2    C16  H1   107.36  3.000
 9RZ  H2    C16  N17  107.13  3.000
 9RZ  H1    C16  N17  110.97  3.000
 9RZ  H2    C16  C21  109.76  3.000
 9RZ  H1    C16  C21  111.74  3.000
 9RZ  N17   C16  C21  109.74  3.000
 9RZ  H3    C19  O22  110.05  3.000
 9RZ  H3    C19  C18  107.65  3.000
 9RZ  O22   C19  C18  111.82  3.000
 9RZ  H3    C19  C20  109.09  3.000
 9RZ  C18   C19  C20  110.12  3.000
 9RZ  O22   C19  C20  108.09  3.000
 9RZ  H5    C20  H4   107.18  3.000
 9RZ  H5    C20  C21  109.31  3.000
 9RZ  H4    C20  C21  110.38  3.000
 9RZ  H5    C20  C19  108.59  3.000
 9RZ  H4    C20  C19  109.86  3.000
 9RZ  C21   C20  C19  111.41  3.000
 9RZ  H6    C21  H7   107.11  3.000
 9RZ  H6    C21  C20  110.61  3.000
 9RZ  H7    C21  C20  110.12  3.000
 9RZ  H6    C21  C16  108.76  3.000
 9RZ  H7    C21  C16  109.64  3.000
 9RZ  C20   C21  C16  110.54  3.000
 9RZ  C29   C24  C25  118.76  3.000
 9RZ  C25   C24  N2   120.46  3.000
 9RZ  C29   C24  N2   120.75  3.000
 9RZ  H8    C27  C29  118.34  3.000
 9RZ  H8    C27  C26  120.41  3.000
 9RZ  C29   C27  C26  121.23  3.000
 9RZ  H12   C32  H13  107.48  3.000
 9RZ  H12   C32  N31  109.80  3.000
 9RZ  H13   C32  N31  111.99  3.000
 9RZ  H12   C32  C33  107.54  3.000
 9RZ  H13   C32  C33  110.02  3.000
 9RZ  N31   C32  C33  109.88  3.000
 9RZ  H15   C33  H14  108.01  3.000
 9RZ  H15   C33  O34  107.67  3.000
 9RZ  H14   C33  O34  110.36  3.000
 9RZ  H15   C33  C32  109.57  3.000
 9RZ  H14   C33  C32  109.02  3.000
 9RZ  O34   C33  C32  112.12  3.000
 9RZ  H16   C35  H17  108.09  3.000
 9RZ  H16   C35  C36  109.65  3.000
 9RZ  H17   C35  C36  109.25  3.000
 9RZ  H16   C35  O34  107.64  3.000
 9RZ  H17   C35  O34  110.48  3.000
 9RZ  C36   C35  O34  111.66  3.000
 9RZ  C30   N2   C24  116.34  3.000
 9RZ  C24   N2   C1   118.57  3.000
 9RZ  C30   N2   C1   125.09  3.000
 9RZ  C5    C4   C7   121.09  3.000
 9RZ  C7    C4   C1   118.87  3.000
 9RZ  C5    C4   C1   119.82  3.000
 9RZ  H18   C5   C4   120.37  3.000
 9RZ  H18   C5   C10  120.73  3.000
 9RZ  C4    C5   C10  118.89  3.000
 9RZ  H19   C6   C9   121.76  3.000
 9RZ  H19   C6   C7   121.58  3.000
 9RZ  C9    C6   C7   116.66  3.000
 9RZ  N13   N12  C11  107.10  3.000
 9RZ  HN13  N13  N12  119.49  3.000
 9RZ  HN13  N13  C9   127.86  3.000
 9RZ  N12   N13  C9   112.63  3.000
 9RZ  C18   N17  C16  112.11  3.000
 9RZ  C16   N17  C14  127.39  3.000
 9RZ  C18   N17  C14  119.42  3.000
 9RZ  H22   C18  H23  107.79  3.000
 9RZ  H22   C18  N17  109.75  3.000
 9RZ  H23   C18  N17  108.95  3.000
 9RZ  H22   C18  C19  111.92  3.000
 9RZ  H23   C18  C19  109.62  3.000
 9RZ  N17   C18  C19  108.76  3.000
 9RZ  C23   O22  C19  114.49  3.000
 9RZ  H24   C23  H26  107.88  3.000
 9RZ  H24   C23  H25  108.00  3.000
 9RZ  H26   C23  H25  108.46  3.000
 9RZ  H24   C23  O22  112.93  3.000
 9RZ  H26   C23  O22  111.70  3.000
 9RZ  H25   C23  O22  107.73  3.000
 9RZ  H27   C25  C28  119.19  3.000
 9RZ  H27   C25  C24  119.92  3.000
 9RZ  C28   C25  C24  120.88  3.000
 9RZ  N31   C26  C28  122.33  3.000
 9RZ  N31   C26  C27  120.27  3.000
 9RZ  C28   C26  C27  117.37  3.000
 9RZ  H28   C28  C26  120.97  3.000
 9RZ  H28   C28  C25  118.02  3.000
 9RZ  C26   C28  C25  121.01  3.000
 9RZ  H29   C29  C27  119.44  3.000
 9RZ  H29   C29  C24  119.82  3.000
 9RZ  C27   C29  C24  120.74  3.000
 9RZ  C36   N31  C26  118.13  3.000
 9RZ  C36   N31  C32  111.78  3.000
 9RZ  C26   N31  C32  118.41  3.000
 9RZ  C35   O34  C33  110.27  3.000
 9RZ  H31   C36  H30  107.28  3.000
 9RZ  H31   C36  N31  110.65  3.000
 9RZ  H30   C36  N31  110.78  3.000
 9RZ  H31   C36  C35  109.86  3.000
 9RZ  H30   C36  C35  107.98  3.000
 9RZ  N31   C36  C35  110.21  3.000
 9RZ  H20   O8   C7   110.74  3.000
 9RZ  H9    C30  H11  108.02  3.000
 9RZ  H9    C30  H10  108.51  3.000
 9RZ  H11   C30  H10  108.43  3.000
 9RZ  H9    C30  N2   111.07  3.000
 9RZ  H11   C30  N2   109.11  3.000
 9RZ  H10   C30  N2   111.60  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
 9RZ  CONST_01  C10   C5   C4   C7      0.00   0.0  0
 9RZ  CONST_02  C10   C9   C6   C7      0.00   0.0  0
 9RZ  CONST_03  N13   C9   C6   C7    180.00   0.0  0
 9RZ  CONST_04  C4    C5   C10  C9      0.00   0.0  0
 9RZ  CONST_05  N12   C11  C10  C9      0.00   0.0  0
 9RZ  CONST_06  C4    C7   C6   C9      0.00   0.0  0
 9RZ  CONST_07  C11   N12  N13  C9      0.00   0.0  0
 9RZ  CONST_08  N12   N13  C9   C10     0.00   0.0  0
 9RZ  CONST_09  N13   N12  C11  C10     0.00   0.0  0
 9RZ  CONST_10  C4    C5   C10  C11   180.00   0.0  0
 9RZ  CONST_11  C6    C9   C10  C11   180.00   0.0  0
 9RZ  CONST_12  N13   C9   C10  C11     0.00   0.0  0
 9RZ  CONST_13  C26   C27  C29  C24     0.00   0.0  0
 9RZ  CONST_14  C26   C28  C25  C24     0.00   0.0  0
 9RZ  CONST_15  C25   C24  C29  C27     0.00   0.0  0
 9RZ  CONST_16  C25   C28  C26  C27     0.00   0.0  0
 9RZ  CONST_17  C6    C7   C4   C5      0.00   0.0  0
 9RZ  CONST_18  C6    C9   C10  C5      0.00   0.0  0
 9RZ  CONST_19  N13   C9   C10  C5    180.00   0.0  0
 9RZ  CONST_20  N12   C11  C10  C5    180.00   0.0  0
 9RZ  CONST_21  N12   N13  C9   C6    180.00   0.0  0
 9RZ  CONST_22  C29   C24  C25  C28     0.00   0.0  0
 9RZ  CONST_23  C29   C27  C26  C28     0.00   0.0  0
 9RZ  CONST_24  N31   C26  C28  C25   180.00   0.0  0
 9RZ  CONST_25  N31   C26  C27  C29   180.00   0.0  0
 9RZ  CONST_26  C10   C5   C4   C1    180.00   0.0  0
 9RZ  CONST_27  C6    C7   C4   C1    180.00   0.0  0
 9RZ  CONST_28  C14   C11  C10  C9    180.00   0.0  0
 9RZ  CONST_29  O8    C7   C6   C9    180.00   0.0  0
 9RZ  CONST_30  C5    C10  C11  C14     0.00   0.0  0
 9RZ  CONST_31  N13   N12  C11  C14   180.00   0.0  0
 9RZ  CONST_32  N2    C24  C29  C27   180.00   0.0  0
 9RZ  CONST_33  C28   C25  C24  N2    180.00   0.0  0
 9RZ  CONST_34  O8    C7   C4   C5    180.00   0.0  0
 9RZ  CONST_35  C18   N17  C14  C11   180.00   0.0  0
 9RZ  CONST_36  C16   N17  C14  C11     0.00   0.0  0
 9RZ  CONST_37  H18   C5   C4   C7    180.00   0.0  0
 9RZ  CONST_38  H19   C6   C9   C10   180.00   0.0  0
 9RZ  CONST_39  HN13  N13  C9   C10   180.00   0.0  0
 9RZ  CONST_40  H8    C27  C29  C24   180.00   0.0  0
 9RZ  CONST_41  H28   C28  C25  C24   180.00   0.0  0
 9RZ  CONST_42  H29   C29  C24  C25   180.00   0.0  0
 9RZ  CONST_43  H27   C25  C28  C26   180.00   0.0  0
 9RZ  CONST_44  O15   C14  N17  C16   180.00   0.0  0
 9RZ  CONST_45  C4    C1   N2   C24   180.00   0.0  0
 9RZ  CONST_46  C18   N17  C14  O15     0.00   0.0  0
 9RZ  CONST_51  O3    C1   N2   C24     0.00   0.0  0
 9RZ  CONST_52  C4    C1   N2   C30     0.00   0.0  0
 9RZ  CONST_53  O3    C1   N2   C30   180.00   0.0  0
 9RZ  Var_01    C19   C20  C21  C16   -52.00  30.0  1
 9RZ  Var_02    C19   C18  N17  C16    63.38  30.0  1
 9RZ  Var_03    N17   C16  C21  C20    55.52  30.0  1
 9RZ  Var_04    C18   N17  C16  C21   -62.80  30.0  1
 9RZ  Var_05    C36   N31  C26  C27   -46.34  30.0  2
 9RZ  Var_06    C35   C36  N31  C32   -53.44  30.0  1
 9RZ  Var_07    C26   N31  C32  C33  -164.38  30.0  1
 9RZ  Var_08    C36   C35  O34  C33   -58.74  30.0  1
 9RZ  Var_09    O34   C35  C36  N31    56.05  30.0  1
 9RZ  Var_10    O34   C33  C32  N31   -56.00  30.0  1
 9RZ  Var_11    N17   C14  C11  C10   156.97  30.0  1
 9RZ  Var_12    H14   C33  O34  C35   -62.86  30.0  1
 9RZ  Var_13    O3    C1   C4   C7    -71.77  30.0  2
 9RZ  Var_14    H25   C23  O22  C19  -171.39  30.0  3
 9RZ  Var_15    H10   C30  N2   C24   -76.42  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
 9RZ  chir_01  C19  O22  C20  C18  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
 9RZ  plan-1  C24   0.020
 9RZ  plan-1  C27   0.020
 9RZ  plan-1  N2    0.020
 9RZ  plan-1  C25   0.020
 9RZ  plan-1  C26   0.020
 9RZ  plan-1  C28   0.020
 9RZ  plan-1  C29   0.020
 9RZ  plan-1  N31   0.020
 9RZ  plan-1  H8    0.020
 9RZ  plan-1  H27   0.020
 9RZ  plan-1  H28   0.020
 9RZ  plan-1  H29   0.020
 9RZ  plan-2  C1    0.020
 9RZ  plan-2  C24   0.020
 9RZ  plan-2  N2    0.020
 9RZ  plan-2  O3    0.020
 9RZ  plan-2  C4    0.020
 9RZ  plan-2  C30   0.020
 9RZ  plan-3  C1    0.020
 9RZ  plan-3  C7    0.020
 9RZ  plan-3  C9    0.020
 9RZ  plan-3  C10   0.020
 9RZ  plan-3  C11   0.020
 9RZ  plan-3  C14   0.020
 9RZ  plan-3  C4    0.020
 9RZ  plan-3  C5    0.020
 9RZ  plan-3  C6    0.020
 9RZ  plan-3  N12   0.020
 9RZ  plan-3  N13   0.020
 9RZ  plan-3  H18   0.020
 9RZ  plan-3  H19   0.020
 9RZ  plan-3  HN13  0.020
 9RZ  plan-3  O8    0.020
 9RZ  plan-4  C11   0.020
 9RZ  plan-4  C14   0.020
 9RZ  plan-4  C16   0.020
 9RZ  plan-4  O15   0.020
 9RZ  plan-4  N17   0.020
 9RZ  plan-4  C18   0.020

