# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 05:47:26 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  62  38  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

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  -0.193   0.6297   1.3528   1.4561
 9R0  C2   C   CR6    0  -0.111   1.7952   1.4507   0.7140
 9R0  C3   C   CR6    0   0.195   1.7833   1.4917  -0.6780
 9R0  C4   C   CR6    0  -0.105   0.5441   1.4153  -1.3105
 9R0  C5   C   CR16   0  -0.199  -0.6369   1.3293  -0.5918
 9R0  C6   C   CR16   0  -0.265  -0.5848   1.2936   0.7926
 9R0  C7   C   CR5    0   0.223   3.0400   1.5680  -1.4403
 9R0  N1   N   N      0  -0.146   3.4864   2.6986  -1.8963
 9R0  O1   O   O      0  -0.355   4.6567   2.4007  -2.5303
 9R0  C8   C   CR5    0   0.493   4.9059   1.0898  -2.4527
 9R0  C9   C   CR5    0  -0.186   3.9060   0.4894  -1.7553
 9R0  C10  C   CH1    0  -0.426   6.1150   0.5691  -3.0831
 9R0  C11  C   CH2    0  -0.467   7.3749   1.3949  -3.1464
 9R0  C12  C   CH2    0  -0.468   6.6062   1.1330  -4.3934
 9R0  C13  C   CH2    0  -0.254   3.6730  -0.9389  -1.4282
 9R0  O2   O   O2     0  -0.480   2.6488  -1.4182  -2.2712
 9R0  C14  C   C      0   0.078   1.9867  -2.5448  -1.7660
 9R0  C15  C   C      0  -0.476   1.0531  -2.3232  -0.5571
 9R0  C16  C   C      0  -0.087  -0.0896  -2.9941  -1.3590
 9R0  C17  C   C      0  -0.474   0.7853  -2.9596  -2.6221
 9R0  C18  C   CH2    0  -0.255  -1.4040  -2.2376  -1.3889
 9R0  N2   N   NT     0  -0.495  -2.0489  -2.6910  -0.1677
 9R0  C19  C   CH2    0  -0.283  -1.4909  -3.9498   0.3134
 9R0  C20  C   CH2    0  -0.477  -0.5237  -4.3440  -0.8014
 9R0  C21  C   CR5    0   0.331  -2.8759  -1.9192   0.5339
 9R0  N3   N   N      0  -0.487  -3.3316  -0.7669   0.1419
 9R0  C22  C   CR5    0   0.359  -4.1330  -0.2087   1.1018
 9R0  C23  C   CR5    0  -0.222  -4.3151  -0.9687   2.2709
 9R0  S1   S   S2     0   0.150  -3.4103  -2.4529   2.1304
 9R0  C24  C   C1     0  -0.321  -4.7664   1.0314   1.0166
 9R0  C25  C   C1     0  -0.289  -5.5530   1.4656   2.0691
 9R0  C26  C   C      0  -0.127  -5.7350   0.7000   3.2264
 9R0  C27  C   C1     0  -0.330  -5.1011  -0.5357   3.3233
 9R0  C28  C   C      0   0.400  -6.6112   1.2024   4.3631
 9R0  O3   O   OC    -1  -0.596  -7.1660   2.3063   4.1969
 9R0  O4   O   O      0  -0.597  -6.7038   0.4670   5.3659
 9R0  CL1  CL  CL     0  -0.101   3.3117   1.5155   1.5412
 9R0  CL2  CL  CL     0  -0.100   0.4732   1.3916  -3.0344
 9R0  H1   H   HCR6   0   0.291   0.6702   1.3222   2.5356
 9R0  H2   H   HCR6   0   0.290  -1.5873   1.2643  -1.1026
 9R0  H3   H   HCR6   0   0.281  -1.5015   1.2137   1.3602
 9R0  H4   H   HCH1   0   0.286   6.2444  -0.4964  -2.9387
 9R0  H5   H   HCH2   0   0.265   7.3486   2.3921  -2.7268
 9R0  H6   H   HCH2   0   0.270   8.3061   0.8666  -2.9921
 9R0  H7   H   HCH2   0   0.270   7.0017   0.4227  -5.1069
 9R0  H8   H   HCH2   0   0.265   6.0465   1.9481  -4.8329
 9R0  H9   H   HCH2   0   0.232   4.5922  -1.5265  -1.5427
 9R0  H10  H   HCH2   0   0.222   3.3818  -1.0233  -0.3729
 9R0  H11  H   H      0   0.213   2.6884  -3.3718  -1.5965
 9R0  H12  H   H      0   0.246   1.3382  -2.8074   0.3783
 9R0  H13  H   H      0   0.245   0.8654  -1.2666  -0.3560
 9R0  H14  H   H      0   0.243   0.4911  -2.1620  -3.3081
 9R0  H15  H   H      0   0.249   0.8755  -3.8893  -3.1846
 9R0  H16  H   HCH2   0   0.259  -1.2768  -1.1565  -1.3841
 9R0  H17  H   HCH2   0   0.247  -1.9943  -2.5064  -2.2721
 9R0  H18  H   HCH2   0   0.248  -0.9640  -3.7998   1.2622
 9R0  H19  H   HCH2   0   0.262  -2.2706  -4.6979   0.4752
 9R0  H20  H   HCH2   0   0.253  -1.0445  -4.9200  -1.5709
 9R0  H21  H   HCH2   0   0.261   0.3026  -4.9499  -0.4290
 9R0  H22  H   H      0   0.248  -4.6396   1.6416   0.1309
 9R0  H23  H   H      0   0.242  -6.0449   2.4264   1.9994
 9R0  H24  H   H      0   0.255  -5.2255  -1.1407   4.2117

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    1.528  0.020  1.528
 9R0  C19  N2   single    1.459  0.020  1.459
 9R0  C20  C16  single    1.524  0.020  1.524
 9R0  CL2  C4   single    1.726  0.020  1.726
 9R0  C24  C22  aromatic  1.395  0.020  1.395
 9R0  C24  C25  aromatic  1.384  0.020  1.384
 9R0  N3   C22  aromatic  1.369  0.020  1.369
 9R0  N3   C21  aromatic  1.300  0.020  1.300
 9R0  N2   C21  single    1.331  0.020  1.331
 9R0  N2   C18  single    1.454  0.020  1.454
 9R0  C22  C23  aromatic  1.406  0.020  1.406
 9R0  C16  C15  single    1.549  0.020  1.549
 9R0  C16  C17  single    1.537  0.020  1.537
 9R0  C16  C18  single    1.517  0.020  1.517
 9R0  C5   C4   aromatic  1.385  0.020  1.385
 9R0  C5   C6   aromatic  1.386  0.020  1.386
 9R0  C25  C26  aromatic  1.400  0.020  1.400
 9R0  C15  C14  single    1.543  0.020  1.543
 9R0  C21  S1   aromatic  1.766  0.020  1.766
 9R0  C4   C3   aromatic  1.393  0.020  1.393
 9R0  C14  C17  single    1.532  0.020  1.532
 9R0  C14  O2   single    1.401  0.020  1.401
 9R0  C6   C1   aromatic  1.385  0.020  1.385
 9R0  C23  S1   aromatic  1.744  0.020  1.744
 9R0  C23  C27  aromatic  1.383  0.020  1.383
 9R0  C26  C27  aromatic  1.392  0.020  1.392
 9R0  C26  C28  single    1.521  0.020  1.521
 9R0  C3   C7   single    1.472  0.020  1.472
 9R0  C3   C2   aromatic  1.393  0.020  1.393
 9R0  O4   C28  deloc     1.247  0.020  1.247
 9R0  O2   C13  single    1.410  0.020  1.410
 9R0  C7   N1   aromatic  1.298  0.020  1.298
 9R0  C7   C9   aromatic  1.419  0.020  1.419
 9R0  C13  C9   single    1.484  0.020  1.484
 9R0  N1   O1   aromatic  1.364  0.020  1.364
 9R0  C9   C8   aromatic  1.359  0.020  1.359
 9R0  O1   C8   aromatic  1.337  0.020  1.337
 9R0  C8   C10  single    1.460  0.020  1.460
 9R0  C28  O3   deloc     1.247  0.020  1.247
 9R0  C1   C2   aromatic  1.385  0.020  1.385
 9R0  C10  C12  single    1.509  0.020  1.509
 9R0  C10  C11  single    1.508  0.020  1.508
 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

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   120.67  3.000
 9R0  H1   C1   C2   120.37  3.000
 9R0  C6   C1   C2   118.96  3.000
 9R0  CL1  C2   C3   119.00  3.000
 9R0  CL1  C2   C1   118.97  3.000
 9R0  C3   C2   C1   122.03  3.000
 9R0  C7   C3   C4   121.81  3.000
 9R0  C7   C3   C2   120.79  3.000
 9R0  C4   C3   C2   117.37  3.000
 9R0  CL2  C4   C5   118.85  3.000
 9R0  C5   C4   C3   121.75  3.000
 9R0  CL2  C4   C3   119.39  3.000
 9R0  H2   C5   C6   120.24  3.000
 9R0  H2   C5   C4   120.54  3.000
 9R0  C6   C5   C4   119.20  3.000
 9R0  H3   C6   C5   119.63  3.000
 9R0  H3   C6   C1   119.67  3.000
 9R0  C5   C6   C1   120.69  3.000
 9R0  C9   C7   N1   111.98  3.000
 9R0  C9   C7   C3   126.64  3.000
 9R0  N1   C7   C3   121.37  3.000
 9R0  O1   N1   C7   105.55  3.000
 9R0  C8   O1   N1   110.31  3.000
 9R0  C10  C8   C9   132.34  3.000
 9R0  C10  C8   O1   118.63  3.000
 9R0  C9   C8   O1   109.03  3.000
 9R0  C13  C9   C8   130.85  3.000
 9R0  C8   C9   C7   103.13  3.000
 9R0  C13  C9   C7   125.95  3.000
 9R0  H4   C10  C12  116.40  3.000
 9R0  H4   C10  C11  116.40  3.000
 9R0  C12  C10  C11   59.12  3.000
 9R0  H4   C10  C8   113.10  3.000
 9R0  C11  C10  C8   120.99  3.000
 9R0  C12  C10  C8   120.76  3.000
 9R0  H6   C11  H5   114.56  3.000
 9R0  H6   C11  C12  118.57  3.000
 9R0  H5   C11  C12  118.34  3.000
 9R0  H6   C11  C10  116.48  3.000
 9R0  H5   C11  C10  117.91  3.000
 9R0  C12  C11  C10   60.47  3.000
 9R0  H8   C12  H7   114.57  3.000
 9R0  H8   C12  C11  118.36  3.000
 9R0  H7   C12  C11  118.65  3.000
 9R0  H8   C12  C10  117.77  3.000
 9R0  H7   C12  C10  116.52  3.000
 9R0  C11  C12  C10   60.41  3.000
 9R0  H10  C13  H9   106.34  3.000
 9R0  H10  C13  O2   110.84  3.000
 9R0  H9   C13  O2   111.35  3.000
 9R0  H10  C13  C9   109.12  3.000
 9R0  H9   C13  C9   111.17  3.000
 9R0  O2   C13  C9   108.02  3.000
 9R0  C14  O2   C13  113.63  3.000
 9R0  H11  C14  C17  112.54  3.000
 9R0  H11  C14  C15  111.96  3.000
 9R0  C17  C14  C15   90.13  3.000
 9R0  H11  C14  O2   111.07  3.000
 9R0  C17  C14  O2   112.74  3.000
 9R0  C15  C14  O2   116.93  3.000
 9R0  H13  C15  H12  108.45  3.000
 9R0  H13  C15  C16  112.81  3.000
 9R0  H12  C15  C16  116.38  3.000
 9R0  H13  C15  C14  112.78  3.000
 9R0  H12  C15  C14  116.72  3.000
 9R0  C16  C15  C14   88.77  3.000
 9R0  C20  C16  C18  101.67  3.000
 9R0  C18  C16  C17  117.77  3.000
 9R0  C20  C16  C17  118.87  3.000
 9R0  C18  C16  C15  115.69  3.000
 9R0  C17  C16  C15   89.76  3.000
 9R0  C20  C16  C15  113.86  3.000
 9R0  H15  C17  H14  108.72  3.000
 9R0  H15  C17  C16  116.86  3.000
 9R0  H14  C17  C16  112.28  3.000
 9R0  H15  C17  C14  117.01  3.000
 9R0  H14  C17  C14  111.37  3.000
 9R0  C16  C17  C14   89.61  3.000
 9R0  H17  C18  H16  108.07  3.000
 9R0  H17  C18  N2   111.20  3.000
 9R0  H16  C18  N2   110.97  3.000
 9R0  H17  C18  C16  111.12  3.000
 9R0  H16  C18  C16  113.20  3.000
 9R0  N2   C18  C16  102.26  3.000
 9R0  C21  N2   C19  124.35  3.000
 9R0  C21  N2   C18  122.52  3.000
 9R0  C19  N2   C18  112.12  3.000
 9R0  H19  C19  H18  107.98  3.000
 9R0  H19  C19  C20  112.54  3.000
 9R0  H18  C19  C20  111.27  3.000
 9R0  H19  C19  N2   111.52  3.000
 9R0  H18  C19  N2   110.57  3.000
 9R0  C20  C19  N2   102.96  3.000
 9R0  H21  C20  H20  107.97  3.000
 9R0  H21  C20  C19  111.96  3.000
 9R0  H20  C20  C19  110.37  3.000
 9R0  H21  C20  C16  113.67  3.000
 9R0  H20  C20  C16  110.18  3.000
 9R0  C19  C20  C16  102.64  3.000
 9R0  S1   C21  N3   115.75  3.000
 9R0  S1   C21  N2   119.29  3.000
 9R0  N3   C21  N2   124.95  3.000
 9R0  C22  N3   C21  110.80  3.000
 9R0  C24  C22  C23  118.19  3.000
 9R0  C23  C22  N3   115.99  3.000
 9R0  C24  C22  N3   125.82  3.000
 9R0  C27  C23  S1   128.51  3.000
 9R0  C27  C23  C22  122.48  3.000
 9R0  S1   C23  C22  109.01  3.000
 9R0  C23  S1   C21   88.43  3.000
 9R0  H22  C24  C25  120.78  3.000
 9R0  H22  C24  C22  119.84  3.000
 9R0  C25  C24  C22  119.38  3.000
 9R0  H23  C25  C26  118.69  3.000
 9R0  H23  C25  C24  119.22  3.000
 9R0  C26  C25  C24  122.09  3.000
 9R0  C28  C26  C27  120.24  3.000
 9R0  C28  C26  C25  120.82  3.000
 9R0  C27  C26  C25  118.94  3.000
 9R0  H24  C27  C26  120.07  3.000
 9R0  H24  C27  C23  121.00  3.000
 9R0  C26  C27  C23  118.93  3.000
 9R0  O4   C28  O3   126.61  3.000
 9R0  O3   C28  C26  116.70  3.000
 9R0  O4   C28  C26  116.68  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  Var_01    C12  C10  C8   O1    -37.12  30.0  2
 9R0  Var_02    C11  C12  C10  C8    110.02  30.0  1
 9R0  Var_03    C20  C16  C15  C14   111.86  30.0  3
 9R0  Var_04    C19  C20  C16  C15    82.86  30.0  1
 9R0  Var_05    N2   C18  C16  C15   -85.80  30.0  1
 9R0  Var_06    N2   C19  C20  C16    29.77  30.0  1
 9R0  Var_07    C19  N2   C18  C16   -20.42  30.0  1
 9R0  Var_08    C20  C19  N2   C18    -5.93  30.0  1
 9R0  Var_09    N3   C21  N2   C18     9.08  30.0  2
 9R0  Var_10    O2   C13  C9   C7     72.32  30.0  2
 9R0  Var_11    O4   C28  C26  C25  -178.98  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-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

