# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 21:49:20 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: 2-[(2r,4s)-2-{[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy}-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc2nc(sc2c1)N3CC[C@]4(C[C@@H](C4)OCc5c(onc5c6c(Cl)cccc6Cl)C7CC7)C3
#
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
 9R0  9R0  '2-[(2r,4s)-2-{[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy}-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid'  ligand  63  38  .  2022-09-16  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9R0
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
 9R0  C1   C   CR16  0  -0.187   1.5889   0.7266   2.6791
 9R0  C2   C   CR6   0  -0.128   2.4145   0.9581   1.5922
 9R0  C3   C   CR6   0   0.218   1.9085   1.2823   0.3340
 9R0  C4   C   CR6   0  -0.126   0.5237   1.3784   0.2073
 9R0  C5   C   CR16  0  -0.164  -0.3228   1.1644   1.2825
 9R0  C6   C   CR16  0  -0.283   0.2175   0.8351   2.5143
 9R0  C7   C   CR5   0   0.221   2.8082   1.5031  -0.8092
 9R0  N1   N   N     0  -0.148   3.0091   2.6986  -1.2769
 9R0  O1   O   O     0  -0.352   3.8745   2.5455  -2.3187
 9R0  C8   C   CR5   0   0.496   4.1923   1.2584  -2.4707
 9R0  C9   C   CR5   0  -0.194   3.5439   0.5238  -1.5270
 9R0  C10  C   CH1   0  -0.425   5.1132   0.8832  -3.5386
 9R0  C11  C   CH2   0  -0.467   6.2126   1.8163  -3.9777
 9R0  C12  C   CH2   0  -0.467   5.0583   1.5668  -4.8828
 9R0  C13  C   CH2   0  -0.248   3.5661  -0.9432  -1.3045
 9R0  O2   O   O2    0  -0.483   2.5015  -1.5444  -2.0085
 9R0  C14  C   C     0   0.046   2.3235  -2.8879  -1.6345
 9R0  C15  C   C     0  -0.459   1.5011  -3.0731  -0.3392
 9R0  C16  C   C     0  -0.098   0.2564  -3.3884  -1.2049
 9R0  C17  C   C     0  -0.463   1.1789  -3.5321  -2.4260
 9R0  C18  C   CH2   0  -0.231  -0.7513  -2.2489  -1.2888
 9R0  N2   N   NT    0  -0.493  -1.6951  -2.5734  -0.2277
 9R0  C19  C   CH2   0  -0.290  -1.5384  -3.9325   0.2719
 9R0  C20  C   CH2   0  -0.475  -0.6090  -4.5581  -0.7607
 9R0  C21  C   CR5   0   0.338  -2.6011  -1.7074   0.1989
 9R0  N3   N   N     0  -0.471  -2.7827  -0.5224  -0.3135
 9R0  C22  C   CR56  0   0.365  -3.7603   0.1473   0.3533
 9R0  C23  C   CR56  0  -0.229  -4.3740  -0.5492   1.4154
 9R0  S1   S   S2    0   0.181  -3.6470  -2.1252   1.5591
 9R0  C24  C   CR16  0  -0.311  -4.1814   1.4507   0.0792
 9R0  C25  C   CR16  0  -0.259  -5.1868   2.0151   0.8379
 9R0  C26  C   CR6   0  -0.114  -5.7956   1.3053   1.8833
 9R0  C27  C   CR16  0  -0.293  -5.3805   0.0050   2.1750
 9R0  C28  C   C     0   0.532  -6.8754   1.8846   2.7064
 9R0  O3   O   OH1   0  -0.598  -7.2057   3.1189   2.3446
 9R0  O4   O   O     0  -0.449  -7.4155   1.3043   3.6209
 9R0  CL1  CL  CL    0  -0.098   4.1269   0.8618   1.8130
 9R0  CL2  CL  CL    0  -0.094  -0.1669   1.7642  -1.3264
 9R0  H1   H   HCR6  0   0.291   2.0110   0.4747   3.6417
 9R0  H2   H   HCR6  0   0.292  -1.3906   1.2581   1.1570
 9R0  H3   H   HCR6  0   0.282  -0.4379   0.6652   3.3575
 9R0  H4   H   HCH1  0   0.287   5.3437  -0.1749  -3.5476
 9R0  H5   H   HCH2  0   0.265   6.2843   2.7799  -3.4906
 9R0  H6   H   HCH2  0   0.271   7.1650   1.3626  -4.2165
 9R0  H7   H   HCH2  0   0.270   5.2063   0.9367  -5.7495
 9R0  H8   H   HCH2  0   0.265   4.3311   2.3567  -5.0196
 9R0  H9   H   HCH2  0   0.230   4.5275  -1.3623  -1.6302
 9R0  H10  H   HCH2  0   0.216   3.4903  -1.1517  -0.2301
 9R0  H11  H   H     0   0.221   3.2787  -3.4271  -1.6658
 9R0  H12  H   H     0   0.243   1.8331  -3.9366   0.2398
 9R0  H13  H   H     0   0.241   1.4363  -2.2114   0.3296
 9R0  H14  H   H     0   0.246   0.8753  -3.0209  -3.3418
 9R0  H15  H   H     0   0.255   1.3914  -4.5748  -2.6662
 9R0  H16  H   HCH2  0   0.258  -0.3144  -1.2628  -1.1304
 9R0  H17  H   HCH2  0   0.248  -1.2557  -2.2402  -2.2612
 9R0  H18  H   HCH2  0   0.255  -1.0885  -3.9281   1.2699
 9R0  H19  H   HCH2  0   0.263  -2.5003  -4.4466   0.3361
 9R0  H20  H   HCH2  0   0.253  -1.1875  -4.9396  -1.6058
 9R0  H21  H   HCH2  0   0.258  -0.0297  -5.3837  -0.3480
 9R0  H22  H   HCR6  0   0.263  -3.7143   2.0076  -0.7225
 9R0  H23  H   HCR6  0   0.267  -5.4986   3.0253   0.6128
 9R0  H24  H   HCR6  0   0.276  -5.8391  -0.5519   2.9813
 9R0  H25  H   HOH1  0   0.486  -7.9179   3.4467   2.9131

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
 9R0  C19  C20  single    1.524  0.020  1.524
 9R0  C19  N2   single    1.456  0.020  1.456
 9R0  C20  C16  single    1.521  0.020  1.521
 9R0  CL2  C4   single    1.726  0.020  1.726
 9R0  C24  C22  aromatic  1.397  0.020  1.397
 9R0  C24  C25  aromatic  1.380  0.020  1.380
 9R0  N3   C22  aromatic  1.360  0.020  1.360
 9R0  N3   C21  aromatic  1.304  0.020  1.304
 9R0  N2   C21  single    1.324  0.020  1.324
 9R0  N2   C18  single    1.457  0.020  1.457
 9R0  C22  C23  aromatic  1.411  0.020  1.411
 9R0  C16  C15  single    1.549  0.020  1.549
 9R0  C16  C17  single    1.537  0.020  1.537
 9R0  C16  C18  single    1.523  0.020  1.523
 9R0  C5   C4   aromatic  1.385  0.020  1.385
 9R0  C5   C6   aromatic  1.385  0.020  1.385
 9R0  C25  C26  aromatic  1.403  0.020  1.403
 9R0  C15  C14  single    1.546  0.020  1.546
 9R0  C21  S1   aromatic  1.766  0.020  1.766
 9R0  C4   C3   aromatic  1.394  0.020  1.394
 9R0  C14  C17  single    1.533  0.020  1.533
 9R0  C14  O2   single    1.406  0.020  1.406
 9R0  C6   C1   aromatic  1.386  0.020  1.386
 9R0  C23  S1   aromatic  1.742  0.020  1.742
 9R0  C23  C27  aromatic  1.377  0.020  1.377
 9R0  C26  C27  aromatic  1.396  0.020  1.396
 9R0  C26  C28  single    1.476  0.020  1.476
 9R0  C3   C7   single    1.471  0.020  1.471
 9R0  C3   C2   aromatic  1.394  0.020  1.394
 9R0  O4   C28  double    1.210  0.020  1.210
 9R0  O2   C13  single    1.411  0.020  1.411
 9R0  C7   N1   aromatic  1.299  0.020  1.299
 9R0  C7   C9   aromatic  1.420  0.020  1.420
 9R0  C13  C9   single    1.484  0.020  1.484
 9R0  N1   O1   aromatic  1.363  0.020  1.363
 9R0  C9   C8   aromatic  1.360  0.020  1.360
 9R0  O1   C8   aromatic  1.334  0.020  1.334
 9R0  C8   C10  single    1.459  0.020  1.459
 9R0  C28  O3   single    1.328  0.020  1.328
 9R0  C1   C2   aromatic  1.384  0.020  1.384
 9R0  C10  C12  single    1.509  0.020  1.509
 9R0  C10  C11  single    1.507  0.020  1.507
 9R0  C2   CL1  single    1.729  0.020  1.729
 9R0  C12  C11  single    1.488  0.020  1.488
 9R0  C1   H1   single    0.930  0.020  1.080
 9R0  C5   H2   single    0.930  0.020  1.080
 9R0  C6   H3   single    0.930  0.020  1.080
 9R0  C10  H4   single    0.970  0.020  1.090
 9R0  C11  H5   single    0.970  0.020  1.090
 9R0  C11  H6   single    0.970  0.020  1.090
 9R0  C12  H7   single    0.970  0.020  1.090
 9R0  C12  H8   single    0.970  0.020  1.090
 9R0  C13  H9   single    0.970  0.020  1.090
 9R0  C13  H10  single    0.970  0.020  1.090
 9R0  C14  H11  single    0.970  0.020  1.090
 9R0  C15  H12  single    0.970  0.020  1.090
 9R0  C15  H13  single    0.970  0.020  1.090
 9R0  C17  H14  single    0.970  0.020  1.090
 9R0  C17  H15  single    0.970  0.020  1.090
 9R0  C18  H16  single    0.970  0.020  1.090
 9R0  C18  H17  single    0.970  0.020  1.090
 9R0  C19  H18  single    0.970  0.020  1.090
 9R0  C19  H19  single    0.970  0.020  1.090
 9R0  C20  H20  single    0.970  0.020  1.090
 9R0  C20  H21  single    0.970  0.020  1.090
 9R0  C24  H22  single    0.930  0.020  1.080
 9R0  C25  H23  single    0.930  0.020  1.080
 9R0  C27  H24  single    0.930  0.020  1.080
 9R0  O3   H25  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
 9R0  H1   C1   C6   120.71  3.000
 9R0  H1   C1   C2   120.35  3.000
 9R0  C6   C1   C2   118.93  3.000
 9R0  CL1  C2   C3   119.18  3.000
 9R0  CL1  C2   C1   118.75  3.000
 9R0  C3   C2   C1   122.07  3.000
 9R0  C7   C3   C4   121.77  3.000
 9R0  C7   C3   C2   120.94  3.000
 9R0  C4   C3   C2   117.29  3.000
 9R0  CL2  C4   C5   118.67  3.000
 9R0  C5   C4   C3   121.74  3.000
 9R0  CL2  C4   C3   119.59  3.000
 9R0  H2   C5   C6   120.67  3.000
 9R0  H2   C5   C4   120.07  3.000
 9R0  C6   C5   C4   119.26  3.000
 9R0  H3   C6   C5   119.64  3.000
 9R0  H3   C6   C1   119.66  3.000
 9R0  C5   C6   C1   120.70  3.000
 9R0  C9   C7   N1   111.87  3.000
 9R0  C9   C7   C3   127.32  3.000
 9R0  N1   C7   C3   120.81  3.000
 9R0  O1   N1   C7   105.66  3.000
 9R0  C8   O1   N1   110.28  3.000
 9R0  C10  C8   C9   132.04  3.000
 9R0  C10  C8   O1   118.79  3.000
 9R0  C9   C8   O1   109.17  3.000
 9R0  C13  C9   C8   129.10  3.000
 9R0  C8   C9   C7   103.02  3.000
 9R0  C13  C9   C7   127.87  3.000
 9R0  H4   C10  C12  116.29  3.000
 9R0  H4   C10  C11  116.56  3.000
 9R0  C12  C10  C11   59.11  3.000
 9R0  H4   C10  C8   113.06  3.000
 9R0  C11  C10  C8   120.95  3.000
 9R0  C12  C10  C8   120.83  3.000
 9R0  H6   C11  H5   114.49  3.000
 9R0  H6   C11  C12  118.59  3.000
 9R0  H5   C11  C12  118.33  3.000
 9R0  H6   C11  C10  116.54  3.000
 9R0  H5   C11  C10  117.93  3.000
 9R0  C12  C11  C10   60.50  3.000
 9R0  H8   C12  H7   114.56  3.000
 9R0  H8   C12  C11  118.41  3.000
 9R0  H7   C12  C11  118.62  3.000
 9R0  H8   C12  C10  117.88  3.000
 9R0  H7   C12  C10  116.42  3.000
 9R0  C11  C12  C10   60.39  3.000
 9R0  H10  C13  H9   106.16  3.000
 9R0  H10  C13  O2   110.83  3.000
 9R0  H9   C13  O2   110.49  3.000
 9R0  H10  C13  C9   109.49  3.000
 9R0  H9   C13  C9   110.23  3.000
 9R0  O2   C13  C9   109.58  3.000
 9R0  C14  O2   C13  111.71  3.000
 9R0  H11  C14  C17  115.38  3.000
 9R0  H11  C14  C15  115.35  3.000
 9R0  C17  C14  C15   89.14  3.000
 9R0  H11  C14  O2   110.59  3.000
 9R0  C17  C14  O2   111.02  3.000
 9R0  C15  C14  O2   113.88  3.000
 9R0  H13  C15  H12  108.50  3.000
 9R0  H13  C15  C16  117.07  3.000
 9R0  H12  C15  C16  112.33  3.000
 9R0  H13  C15  C14  116.74  3.000
 9R0  H12  C15  C14  112.18  3.000
 9R0  C16  C15  C14   89.06  3.000
 9R0  C20  C16  C18  102.41  3.000
 9R0  C18  C16  C17  115.03  3.000
 9R0  C20  C16  C17  120.10  3.000
 9R0  C18  C16  C15  114.22  3.000
 9R0  C17  C16  C15   88.90  3.000
 9R0  C20  C16  C15  116.78  3.000
 9R0  H15  C17  H14  108.48  3.000
 9R0  H15  C17  C16  112.40  3.000
 9R0  H14  C17  C16  117.11  3.000
 9R0  H15  C17  C14  111.70  3.000
 9R0  H14  C17  C14  116.34  3.000
 9R0  C16  C17  C14   89.92  3.000
 9R0  H17  C18  H16  107.84  3.000
 9R0  H17  C18  N2   110.49  3.000
 9R0  H16  C18  N2   110.81  3.000
 9R0  H17  C18  C16  111.06  3.000
 9R0  H16  C18  C16  113.80  3.000
 9R0  N2   C18  C16  102.82  3.000
 9R0  C21  N2   C19  124.99  3.000
 9R0  C21  N2   C18  122.17  3.000
 9R0  C19  N2   C18  112.83  3.000
 9R0  H19  C19  H18  108.07  3.000
 9R0  H19  C19  C20  112.56  3.000
 9R0  H18  C19  C20  111.64  3.000
 9R0  H19  C19  N2   111.38  3.000
 9R0  H18  C19  N2   110.68  3.000
 9R0  C20  C19  N2   102.49  3.000
 9R0  H21  C20  H20  108.04  3.000
 9R0  H21  C20  C19  112.25  3.000
 9R0  H20  C20  C19  110.15  3.000
 9R0  H21  C20  C16  112.99  3.000
 9R0  H20  C20  C16  110.11  3.000
 9R0  C19  C20  C16  103.25  3.000
 9R0  S1   C21  N3   115.80  3.000
 9R0  S1   C21  N2   119.92  3.000
 9R0  N3   C21  N2   124.28  3.000
 9R0  C22  N3   C21  110.80  3.000
 9R0  C24  C22  C23  118.51  3.000
 9R0  C23  C22  N3   116.03  3.000
 9R0  C24  C22  N3   125.46  3.000
 9R0  C27  C23  S1   128.59  3.000
 9R0  C27  C23  C22  122.31  3.000
 9R0  S1   C23  C22  109.11  3.000
 9R0  C23  S1   C21   88.26  3.000
 9R0  H22  C24  C25  120.74  3.000
 9R0  H22  C24  C22  119.70  3.000
 9R0  C25  C24  C22  119.56  3.000
 9R0  H23  C25  C26  120.20  3.000
 9R0  H23  C25  C24  118.54  3.000
 9R0  C26  C25  C24  121.26  3.000
 9R0  C28  C26  C27  117.81  3.000
 9R0  C28  C26  C25  122.31  3.000
 9R0  C27  C26  C25  119.88  3.000
 9R0  H24  C27  C26  120.62  3.000
 9R0  H24  C27  C23  120.90  3.000
 9R0  C26  C27  C23  118.48  3.000
 9R0  O4   C28  O3   122.72  3.000
 9R0  O3   C28  C26  113.25  3.000
 9R0  O4   C28  C26  124.03  3.000
 9R0  H25  O3   C28  109.73  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
 9R0  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 9R0  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 9R0  CONST_03  C7   C3   C2   C1    180.00   0.0  0
 9R0  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 9R0  CONST_07  C5   C6   C1   C2      0.00   0.0  0
 9R0  CONST_08  C6   C5   C4   C3      0.00   0.0  0
 9R0  CONST_09  O1   N1   C7   C3    180.00   0.0  0
 9R0  CONST_10  C8   C9   C7   C3    180.00   0.0  0
 9R0  CONST_11  C6   C1   C2   C3      0.00   0.0  0
 9R0  CONST_14  C7   C3   C4   C5    180.00   0.0  0
 9R0  CONST_15  C8   O1   N1   C7      0.00   0.0  0
 9R0  CONST_16  O1   C8   C9   C7      0.00   0.0  0
 9R0  CONST_17  C8   C9   C7   N1      0.00   0.0  0
 9R0  CONST_18  C9   C8   O1   N1      0.00   0.0  0
 9R0  CONST_19  C9   C7   N1   O1      0.00   0.0  0
 9R0  CONST_20  C24  C22  N3   C21   180.00   0.0  0
 9R0  CONST_21  C23  C22  N3   C21     0.00   0.0  0
 9R0  CONST_22  C22  C23  S1   C21     0.00   0.0  0
 9R0  CONST_23  C27  C23  S1   C21   180.00   0.0  0
 9R0  CONST_24  C25  C24  C22  N3    180.00   0.0  0
 9R0  CONST_25  S1   C23  C22  N3      0.00   0.0  0
 9R0  CONST_26  C27  C23  C22  N3    180.00   0.0  0
 9R0  CONST_27  C23  S1   C21  N3      0.00   0.0  0
 9R0  CONST_28  C26  C25  C24  C22     0.00   0.0  0
 9R0  CONST_29  S1   C21  N3   C22     0.00   0.0  0
 9R0  CONST_30  C26  C27  C23  C22     0.00   0.0  0
 9R0  CONST_31  C25  C24  C22  C23     0.00   0.0  0
 9R0  CONST_32  C25  C26  C27  C23     0.00   0.0  0
 9R0  CONST_33  C24  C22  C23  S1    180.00   0.0  0
 9R0  CONST_34  C26  C27  C23  S1    180.00   0.0  0
 9R0  CONST_35  C27  C23  C22  C24     0.00   0.0  0
 9R0  CONST_36  C27  C26  C25  C24     0.00   0.0  0
 9R0  CONST_37  C10  C8   C9   C7    180.00   0.0  0
 9R0  CONST_38  C10  C8   O1   N1    180.00   0.0  0
 9R0  CONST_39  C22  N3   C21  N2    180.00   0.0  0
 9R0  CONST_40  C23  S1   C21  N2    180.00   0.0  0
 9R0  CONST_41  CL2  C4   C3   C2    180.00   0.0  0
 9R0  CONST_42  C13  C9   C7   C3      0.00   0.0  0
 9R0  CONST_43  CL1  C2   C3   C4    180.00   0.0  0
 9R0  CONST_44  CL2  C4   C5   C6    180.00   0.0  0
 9R0  CONST_45  CL1  C2   C1   C6    180.00   0.0  0
 9R0  CONST_46  CL2  C4   C3   C7      0.00   0.0  0
 9R0  CONST_47  CL1  C2   C3   C7      0.00   0.0  0
 9R0  CONST_48  C13  C9   C7   N1    180.00   0.0  0
 9R0  CONST_49  C13  C9   C8   O1    180.00   0.0  0
 9R0  CONST_50  C13  C9   C8   C10     0.00   0.0  0
 9R0  CONST_51  C28  C26  C27  C23   180.00   0.0  0
 9R0  CONST_52  C28  C26  C25  C24   180.00   0.0  0
 9R0  CONST_53  H2   C5   C6   C1    180.00   0.0  0
 9R0  CONST_54  H3   C6   C1   C2    180.00   0.0  0
 9R0  CONST_55  H1   C1   C2   C3    180.00   0.0  0
 9R0  CONST_56  H22  C24  C22  N3      0.00   0.0  0
 9R0  CONST_57  H23  C25  C24  C22   180.00   0.0  0
 9R0  CONST_58  H24  C27  C23  C22   180.00   0.0  0
 9R0  CONST_59  H25  O3   C28  C26   180.00   0.0  0
 9R0  Var_01    C12  C10  C8   O1    -38.25  30.0  2
 9R0  Var_02    C11  C12  C10  C8    109.93  30.0  1
 9R0  Var_03    C20  C16  C15  C14   136.45  30.0  3
 9R0  Var_04    C19  C20  C16  C15    85.02  30.0  1
 9R0  Var_05    N2   C18  C16  C15   -94.38  30.0  1
 9R0  Var_06    N2   C19  C20  C16    31.99  30.0  1
 9R0  Var_07    C19  N2   C18  C16   -13.44  30.0  1
 9R0  Var_08    C20  C19  N2   C18   -11.63  30.0  1
 9R0  Var_09    N3   C21  N2   C18     3.24  30.0  2
 9R0  Var_10    O2   C13  C9   C7     86.11  30.0  2
 9R0  Var_11    O4   C28  C26  C25  -179.46  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
 9R0  chir_02  C14  C15  C17  O2   negativ
 9R0  chir_03  C10  C8   C12  C11  both

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
 9R0  plan-1  C3   0.020
 9R0  plan-1  C7   0.020
 9R0  plan-1  N1   0.020
 9R0  plan-1  O1   0.020
 9R0  plan-1  C8   0.020
 9R0  plan-1  C9   0.020
 9R0  plan-1  C10  0.020
 9R0  plan-1  C13  0.020
 9R0  plan-2  C26  0.020
 9R0  plan-2  C28  0.020
 9R0  plan-2  O3   0.020
 9R0  plan-2  O4   0.020
 9R0  plan-2  H25  0.020
 9R0  plan-3  C1   0.020
 9R0  plan-3  C2   0.020
 9R0  plan-3  C3   0.020
 9R0  plan-3  C4   0.020
 9R0  plan-3  C5   0.020
 9R0  plan-3  C6   0.020
 9R0  plan-3  C7   0.020
 9R0  plan-3  CL1  0.020
 9R0  plan-3  CL2  0.020
 9R0  plan-3  H1   0.020
 9R0  plan-3  H2   0.020
 9R0  plan-3  H3   0.020
 9R0  plan-4  N2   0.020
 9R0  plan-4  C21  0.020
 9R0  plan-4  N3   0.020
 9R0  plan-4  C22  0.020
 9R0  plan-4  C23  0.020
 9R0  plan-4  S1   0.020
 9R0  plan-4  C24  0.020
 9R0  plan-4  C25  0.020
 9R0  plan-4  C26  0.020
 9R0  plan-4  C27  0.020
 9R0  plan-4  C28  0.020
 9R0  plan-4  H22  0.020
 9R0  plan-4  H23  0.020
 9R0  plan-4  H24  0.020

