# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 18 03:08:05 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: 2-[(9-anti)-9-{[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy}-3-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzothiazole-6-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc2nc(sc2c1)N3C[C@H]4CCC[C@@H](C3)[C@@H]4OCc5c(onc5c6c(Cl)cccc6Cl)C7CC7
#
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
 9R3  9R3  '2-[(9-anti)-9-{[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy}-3-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzothiazole-6-carboxylic acid'  ligand  65  39  .  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_9R3
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
 9R3  O4   O   OC    -1  -0.596  -9.9944  -2.5420  -0.3772
 9R3  C29  C   C      0   0.400  -9.2874  -1.8480   0.3792
 9R3  O3   O   O      0  -0.597  -9.6685  -1.2255   1.3901
 9R3  C27  C   CR6    0  -0.127  -7.8086  -1.7524   0.0356
 9R3  C26  C   CR16   0  -0.288  -7.2871  -2.4156  -1.0811
 9R3  C25  C   CR16   0  -0.323  -5.9457  -2.3482  -1.4159
 9R3  C23  C   CR56   0   0.366  -5.0797  -1.5988  -0.6199
 9R3  N3   N   N      0  -0.497  -3.7342  -1.4423  -0.8234
 9R3  C28  C   CR16   0  -0.331  -6.9509  -1.0013   0.8345
 9R3  C24  C   CR56   0  -0.222  -5.6112  -0.9354   0.4981
 9R3  S1   S   S2     0   0.142  -4.3302  -0.0829   1.3137
 9R3  C21  C   CR5    0   0.339  -3.2060  -0.6744   0.0803
 9R3  N2   N   NT     0  -0.487  -1.9177  -0.3063   0.1106
 9R3  C16  C   CH2    0  -0.309  -1.3464   0.4373   1.2181
 9R3  C18  C   CH2    0  -0.303  -0.9800  -0.8888  -0.8390
 9R3  C17  C   CH1    0  -0.294   0.0849   0.1091  -1.2858
 9R3  C20  C   CH2    0  -0.428  -0.4589   1.2388  -2.1655
 9R3  C22  C   CH2    0  -0.444  -1.3995   2.1889  -1.4241
 9R3  C19  C   CH2    0  -0.428  -0.8453   2.6019  -0.0602
 9R3  C14  C   CH1    0  -0.299  -0.2855   1.4343   0.7555
 9R3  C15  C   CH1    0   0.082   0.7674   0.6630  -0.0418
 9R3  O2   O   O2     0  -0.489   1.8662   1.4477  -0.4409
 9R3  C6   C   CH2    0  -0.285   2.7197   1.8775   0.5998
 9R3  C2   C   CR5    0  -0.147   4.1195   1.4713   0.2997
 9R3  C1   C   CR5    0   0.490   5.2344   2.2165   0.0806
 9R3  C4   C   CH1    0  -0.427   5.4668   3.6571   0.0492
 9R3  C8   C   CH2    0  -0.468   6.5251   4.2533  -0.8433
 9R3  C7   C   CH2    0  -0.467   6.7254   4.2518   0.6313
 9R3  O1   O   O      0  -0.356   6.2698   1.3986  -0.1392
 9R3  C3   C   CR5    0   0.217   4.5957   0.1398   0.1807
 9R3  N1   N   N      0  -0.145   5.8666   0.0977  -0.0791
 9R3  C5   C   CR6    0   0.184   3.7800  -1.0774   0.3099
 9R3  C13  C   CR6    0  -0.096   3.2640  -1.7271  -0.8086
 9R3  CL1  CL  CL     0  -0.097   3.6555  -1.1402  -2.3835
 9R3  C12  C   CR16   0  -0.197   2.4202  -2.8192  -0.6927
 9R3  C11  C   CR16   0  -0.271   2.0821  -3.2799   0.5701
 9R3  C10  C   CR16   0  -0.193   2.5812  -2.6633   1.7062
 9R3  C9   C   CR6    0  -0.111   3.4224  -1.5726   1.5618
 9R3  CL2  CL  CL     0  -0.098   4.0320  -0.7911   2.9777
 9R3  H2   H   HCR6   0   0.242  -7.9561  -2.9995  -1.6988
 9R3  H3   H   HCR6   0   0.248  -5.5627  -2.8674  -2.2856
 9R3  H4   H   HCR6   0   0.255  -7.3346  -0.4825   1.7029
 9R3  H5   H   HCH2   0   0.268  -2.1293   0.9867   1.7429
 9R3  H6   H   HCH2   0   0.256  -0.9011  -0.2555   1.9429
 9R3  H7   H   HCH2   0   0.245  -0.4905  -1.7565  -0.3775
 9R3  H8   H   HCH2   0   0.274  -1.5368  -1.2535  -1.6992
 9R3  H9   H   HCH1   0   0.251   0.8116  -0.4665  -1.8671
 9R3  H10  H   HCH2   0   0.230   0.3899   1.8030  -2.5587
 9R3  H11  H   HCH2   0   0.232  -0.9677   0.8100  -3.0328
 9R3  H12  H   HCH2   0   0.232  -1.5609   3.0830  -2.0311
 9R3  H13  H   HCH2   0   0.225  -2.3824   1.7302  -1.3084
 9R3  H14  H   HCH2   0   0.232  -0.0442   3.3321  -0.2034
 9R3  H15  H   HCH2   0   0.233  -1.6170   3.1153   0.5194
 9R3  H16  H   HCH1   0   0.261   0.1590   1.8319   1.6743
 9R3  H17  H   HCH1   0   0.217   1.1258  -0.1821   0.5714
 9R3  H18  H   HCH2   0   0.242   2.6533   2.9634   0.7206
 9R3  H19  H   HCH2   0   0.226   2.4209   1.4423   1.5607
 9R3  H20  H   HCH1   0   0.286   4.5613   4.2377   0.1736
 9R3  H21  H   HCH2   0   0.265   7.1215   3.5800  -1.4449
 9R3  H22  H   HCH2   0   0.270   6.2741   5.1866  -1.3292
 9R3  H23  H   HCH2   0   0.270   6.6154   5.1833   1.1701
 9R3  H24  H   HCH2   0   0.264   7.4581   3.5745   1.0508
 9R3  H25  H   HCR6   0   0.294   2.0274  -3.3010  -1.5771
 9R3  H26  H   HCR6   0   0.287   1.4202  -4.1292   0.6692
 9R3  H27  H   HCR6   0   0.293   2.3194  -3.0245   2.6907

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
 9R3  O3   C29  deloc     1.247  0.020  1.247
 9R3  C26  C25  aromatic  1.384  0.020  1.384
 9R3  C26  C27  aromatic  1.400  0.020  1.400
 9R3  C29  O4   deloc     1.246  0.020  1.246
 9R3  C29  C27  single    1.521  0.020  1.521
 9R3  C25  C23  aromatic  1.395  0.020  1.395
 9R3  C27  C28  aromatic  1.392  0.020  1.392
 9R3  C23  N3   aromatic  1.370  0.020  1.370
 9R3  C23  C24  aromatic  1.404  0.020  1.404
 9R3  C28  C24  aromatic  1.383  0.020  1.383
 9R3  N3   C21  aromatic  1.298  0.020  1.298
 9R3  C24  S1   aromatic  1.742  0.020  1.742
 9R3  C21  S1   aromatic  1.771  0.020  1.771
 9R3  C21  N2   single    1.340  0.020  1.340
 9R3  C19  C22  single    1.529  0.020  1.529
 9R3  C19  C14  single    1.530  0.020  1.530
 9R3  C16  N2   single    1.451  0.020  1.451
 9R3  C16  C14  single    1.528  0.020  1.528
 9R3  N2   C18  single    1.456  0.020  1.456
 9R3  C22  C20  single    1.529  0.020  1.529
 9R3  C12  C11  aromatic  1.386  0.020  1.386
 9R3  C12  C13  aromatic  1.385  0.020  1.385
 9R3  C14  C15  single    1.529  0.020  1.529
 9R3  C11  C10  aromatic  1.386  0.020  1.386
 9R3  C20  C17  single    1.532  0.020  1.532
 9R3  CL1  C13  single    1.726  0.020  1.726
 9R3  C18  C17  single    1.526  0.020  1.526
 9R3  C13  C5   aromatic  1.393  0.020  1.393
 9R3  C10  C9   aromatic  1.385  0.020  1.385
 9R3  C17  C15  single    1.523  0.020  1.523
 9R3  C15  O2   single    1.408  0.020  1.408
 9R3  C5   C9   aromatic  1.393  0.020  1.393
 9R3  C5   C3   single    1.471  0.020  1.471
 9R3  O2   C6   single    1.413  0.020  1.413
 9R3  C9   CL2  single    1.728  0.020  1.728
 9R3  C6   C2   single    1.488  0.020  1.488
 9R3  C3   C2   aromatic  1.419  0.020  1.419
 9R3  C3   N1   aromatic  1.298  0.020  1.298
 9R3  C2   C1   aromatic  1.359  0.020  1.359
 9R3  N1   O1   aromatic  1.363  0.020  1.363
 9R3  C1   O1   aromatic  1.338  0.020  1.338
 9R3  C1   C4   single    1.460  0.020  1.460
 9R3  C4   C8   single    1.507  0.020  1.507
 9R3  C4   C7   single    1.509  0.020  1.509
 9R3  C8   C7   single    1.488  0.020  1.488
 9R3  C26  H2   single    0.930  0.020  1.080
 9R3  C25  H3   single    0.930  0.020  1.080
 9R3  C28  H4   single    0.930  0.020  1.080
 9R3  C16  H5   single    0.970  0.020  1.090
 9R3  C16  H6   single    0.970  0.020  1.090
 9R3  C18  H7   single    0.970  0.020  1.090
 9R3  C18  H8   single    0.970  0.020  1.090
 9R3  C17  H9   single    0.970  0.020  1.090
 9R3  C20  H10  single    0.970  0.020  1.090
 9R3  C20  H11  single    0.970  0.020  1.090
 9R3  C22  H12  single    0.970  0.020  1.090
 9R3  C22  H13  single    0.970  0.020  1.090
 9R3  C19  H14  single    0.970  0.020  1.090
 9R3  C19  H15  single    0.970  0.020  1.090
 9R3  C14  H16  single    0.970  0.020  1.090
 9R3  C15  H17  single    0.970  0.020  1.090
 9R3  C6   H18  single    0.970  0.020  1.090
 9R3  C6   H19  single    0.970  0.020  1.090
 9R3  C4   H20  single    0.970  0.020  1.090
 9R3  C8   H21  single    0.970  0.020  1.090
 9R3  C8   H22  single    0.970  0.020  1.090
 9R3  C7   H23  single    0.970  0.020  1.090
 9R3  C7   H24  single    0.970  0.020  1.090
 9R3  C12  H25  single    0.930  0.020  1.080
 9R3  C11  H26  single    0.930  0.020  1.080
 9R3  C10  H27  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
 9R3  C27  C29  O3   116.67  3.000
 9R3  C27  C29  O4   116.70  3.000
 9R3  O3   C29  O4   126.63  3.000
 9R3  C28  C27  C26  118.94  3.000
 9R3  C28  C27  C29  120.21  3.000
 9R3  C26  C27  C29  120.85  3.000
 9R3  H2   C26  C25  119.18  3.000
 9R3  H2   C26  C27  118.74  3.000
 9R3  C25  C26  C27  122.08  3.000
 9R3  H3   C25  C23  119.76  3.000
 9R3  H3   C25  C26  120.91  3.000
 9R3  C23  C25  C26  119.33  3.000
 9R3  C24  C23  N3   115.85  3.000
 9R3  C24  C23  C25  118.24  3.000
 9R3  N3   C23  C25  125.91  3.000
 9R3  C21  N3   C23  111.33  3.000
 9R3  H4   C28  C24  121.07  3.000
 9R3  H4   C28  C27  120.05  3.000
 9R3  C24  C28  C27  118.88  3.000
 9R3  S1   C24  C28  128.46  3.000
 9R3  S1   C24  C23  109.01  3.000
 9R3  C28  C24  C23  122.53  3.000
 9R3  C21  S1   C24   88.69  3.000
 9R3  N2   C21  S1   120.19  3.000
 9R3  N2   C21  N3   124.70  3.000
 9R3  S1   C21  N3   115.10  3.000
 9R3  C18  N2   C16  116.69  3.000
 9R3  C18  N2   C21  119.63  3.000
 9R3  C16  N2   C21  122.44  3.000
 9R3  H6   C16  H5   106.95  3.000
 9R3  H6   C16  C14  109.29  3.000
 9R3  H5   C16  C14  108.39  3.000
 9R3  H6   C16  N2   109.90  3.000
 9R3  H5   C16  N2   110.04  3.000
 9R3  C14  C16  N2   112.13  3.000
 9R3  H8   C18  H7   107.20  3.000
 9R3  H8   C18  C17  110.17  3.000
 9R3  H7   C18  C17  109.19  3.000
 9R3  H8   C18  N2   108.68  3.000
 9R3  H7   C18  N2   109.21  3.000
 9R3  C17  C18  N2   112.25  3.000
 9R3  H9   C17  C15  109.12  3.000
 9R3  H9   C17  C20  108.58  3.000
 9R3  C15  C17  C20  111.10  3.000
 9R3  H9   C17  C18  105.95  3.000
 9R3  C15  C17  C18  108.14  3.000
 9R3  C20  C17  C18  113.75  3.000
 9R3  H11  C20  H10  106.18  3.000
 9R3  H11  C20  C22  110.01  3.000
 9R3  H10  C20  C22  109.37  3.000
 9R3  H11  C20  C17  109.37  3.000
 9R3  H10  C20  C17  108.17  3.000
 9R3  C22  C20  C17  113.47  3.000
 9R3  H13  C22  H12  105.66  3.000
 9R3  H13  C22  C19  110.22  3.000
 9R3  H12  C22  C19  109.15  3.000
 9R3  H13  C22  C20  110.15  3.000
 9R3  H12  C22  C20  109.27  3.000
 9R3  C19  C22  C20  112.18  3.000
 9R3  H15  C19  H14  105.84  3.000
 9R3  H15  C19  C14  109.51  3.000
 9R3  H14  C19  C14  108.14  3.000
 9R3  H15  C19  C22  110.12  3.000
 9R3  H14  C19  C22  109.22  3.000
 9R3  C14  C19  C22  113.70  3.000
 9R3  H16  C14  C15  109.93  3.000
 9R3  H16  C14  C19  108.58  3.000
 9R3  C15  C14  C19  111.02  3.000
 9R3  H16  C14  C16  105.34  3.000
 9R3  C15  C14  C16  107.87  3.000
 9R3  C19  C14  C16  113.91  3.000
 9R3  H17  C15  O2   109.32  3.000
 9R3  H17  C15  C14  108.66  3.000
 9R3  O2   C15  C14  113.83  3.000
 9R3  H17  C15  C17  108.71  3.000
 9R3  O2   C15  C17  108.72  3.000
 9R3  C14  C15  C17  107.50  3.000
 9R3  C6   O2   C15  115.61  3.000
 9R3  H19  C6   H18  106.30  3.000
 9R3  H19  C6   C2   108.95  3.000
 9R3  H18  C6   C2   110.49  3.000
 9R3  H19  C6   O2   111.11  3.000
 9R3  H18  C6   O2   110.27  3.000
 9R3  C2   C6   O2   109.67  3.000
 9R3  C3   C2   C1   103.04  3.000
 9R3  C1   C2   C6   130.89  3.000
 9R3  C3   C2   C6   126.07  3.000
 9R3  O1   C1   C4   118.47  3.000
 9R3  C4   C1   C2   132.49  3.000
 9R3  O1   C1   C2   109.04  3.000
 9R3  H20  C4   C7   116.23  3.000
 9R3  H20  C4   C8   116.30  3.000
 9R3  C7   C4   C8    59.13  3.000
 9R3  H20  C4   C1   113.18  3.000
 9R3  C7   C4   C1   120.90  3.000
 9R3  C8   C4   C1   120.99  3.000
 9R3  H22  C8   H21  114.52  3.000
 9R3  H22  C8   C7   118.50  3.000
 9R3  H21  C8   C7   118.43  3.000
 9R3  H22  C8   C4   116.37  3.000
 9R3  H21  C8   C4   118.04  3.000
 9R3  C7   C8   C4    60.49  3.000
 9R3  H24  C7   H23  114.50  3.000
 9R3  H24  C7   C8   118.41  3.000
 9R3  H23  C7   C8   118.62  3.000
 9R3  H24  C7   C4   117.88  3.000
 9R3  H23  C7   C4   116.53  3.000
 9R3  C8   C7   C4    60.39  3.000
 9R3  N1   O1   C1   110.32  3.000
 9R3  C5   C3   N1   122.26  3.000
 9R3  N1   C3   C2   112.08  3.000
 9R3  C5   C3   C2   125.66  3.000
 9R3  C3   N1   O1   105.51  3.000
 9R3  C9   C5   C13  117.44  3.000
 9R3  C9   C5   C3   121.03  3.000
 9R3  C13  C5   C3   121.40  3.000
 9R3  C12  C13  CL1  118.87  3.000
 9R3  CL1  C13  C5   119.35  3.000
 9R3  C12  C13  C5   121.76  3.000
 9R3  H25  C12  C11  120.57  3.000
 9R3  H25  C12  C13  120.29  3.000
 9R3  C11  C12  C13  119.14  3.000
 9R3  H26  C11  C10  119.66  3.000
 9R3  H26  C11  C12  119.59  3.000
 9R3  C10  C11  C12  120.75  3.000
 9R3  H27  C10  C9   120.35  3.000
 9R3  H27  C10  C11  120.72  3.000
 9R3  C9   C10  C11  118.93  3.000
 9R3  CL2  C9   C10  119.00  3.000
 9R3  CL2  C9   C5   119.02  3.000
 9R3  C10  C9   C5   121.98  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
 9R3  CONST_01  C23  C25  C26  C27     0.00   0.0  0
 9R3  CONST_02  C23  C24  C28  C27     0.00   0.0  0
 9R3  CONST_03  S1   C24  C28  C27   180.00   0.0  0
 9R3  CONST_04  N3   C23  C25  C26   180.00   0.0  0
 9R3  CONST_05  C24  C23  C25  C26     0.00   0.0  0
 9R3  CONST_06  C24  C28  C27  C26     0.00   0.0  0
 9R3  CONST_07  C28  C27  C26  C25     0.00   0.0  0
 9R3  CONST_08  C21  N3   C23  C25   180.00   0.0  0
 9R3  CONST_09  C28  C24  C23  C25     0.00   0.0  0
 9R3  CONST_10  S1   C24  C23  C25   180.00   0.0  0
 9R3  CONST_11  S1   C21  N3   C23     0.00   0.0  0
 9R3  CONST_12  C21  S1   C24  C23     0.00   0.0  0
 9R3  CONST_13  C28  C24  C23  N3    180.00   0.0  0
 9R3  CONST_14  S1   C24  C23  N3      0.00   0.0  0
 9R3  CONST_15  C24  S1   C21  N3      0.00   0.0  0
 9R3  CONST_16  C21  S1   C24  C28   180.00   0.0  0
 9R3  CONST_17  C21  N3   C23  C24     0.00   0.0  0
 9R3  CONST_20  O1   N1   C3   C2      0.00   0.0  0
 9R3  CONST_21  N1   O1   C1   C2      0.00   0.0  0
 9R3  CONST_22  C5   C3   C2   C1    180.00   0.0  0
 9R3  CONST_23  N1   C3   C2   C1      0.00   0.0  0
 9R3  CONST_24  C3   N1   O1   C1      0.00   0.0  0
 9R3  CONST_25  C5   C3   N1   O1    180.00   0.0  0
 9R3  CONST_26  C3   C2   C1   O1      0.00   0.0  0
 9R3  CONST_27  C12  C13  C5   C3    180.00   0.0  0
 9R3  CONST_28  C10  C9   C5   C3    180.00   0.0  0
 9R3  CONST_31  C11  C12  C13  C5      0.00   0.0  0
 9R3  CONST_32  C11  C10  C9   C5      0.00   0.0  0
 9R3  CONST_33  C10  C11  C12  C13     0.00   0.0  0
 9R3  CONST_34  C10  C9   C5   C13     0.00   0.0  0
 9R3  CONST_35  C9   C10  C11  C12     0.00   0.0  0
 9R3  CONST_36  C9   C5   C13  C12     0.00   0.0  0
 9R3  CONST_37  N2   C21  N3   C23   180.00   0.0  0
 9R3  CONST_38  N2   C21  S1   C24   180.00   0.0  0
 9R3  CONST_39  C3   C2   C1   C4    180.00   0.0  0
 9R3  CONST_40  N1   O1   C1   C4    180.00   0.0  0
 9R3  CONST_41  C25  C26  C27  C29   180.00   0.0  0
 9R3  CONST_42  C24  C28  C27  C29   180.00   0.0  0
 9R3  CONST_43  C5   C3   C2   C6      0.00   0.0  0
 9R3  CONST_44  N1   C3   C2   C6    180.00   0.0  0
 9R3  CONST_45  O1   C1   C2   C6    180.00   0.0  0
 9R3  CONST_46  C4   C1   C2   C6      0.00   0.0  0
 9R3  CONST_47  CL1  C13  C5   C3      0.00   0.0  0
 9R3  CONST_48  CL2  C9   C5   C3      0.00   0.0  0
 9R3  CONST_49  CL2  C9   C5   C13   180.00   0.0  0
 9R3  CONST_50  C11  C12  C13  CL1   180.00   0.0  0
 9R3  CONST_51  C9   C5   C13  CL1   180.00   0.0  0
 9R3  CONST_52  CL2  C9   C10  C11   180.00   0.0  0
 9R3  CONST_53  H3   C25  C26  C27   180.00   0.0  0
 9R3  CONST_54  H4   C28  C27  C26   180.00   0.0  0
 9R3  CONST_55  H2   C26  C25  C23   180.00   0.0  0
 9R3  CONST_56  H25  C12  C13  C5    180.00   0.0  0
 9R3  CONST_57  H27  C10  C9   C5    180.00   0.0  0
 9R3  CONST_58  H26  C11  C12  C13   180.00   0.0  0
 9R3  Var_01    C16  N2   C21  N3   -173.34  30.0  2
 9R3  Var_02    C14  C16  N2   C21  -144.69  30.0  1
 9R3  Var_03    C17  C18  N2   C21   144.68  30.0  1
 9R3  Var_04    C19  C22  C20  C17    45.80  30.0  3
 9R3  Var_05    C14  C19  C22  C20   -45.68  30.0  3
 9R3  Var_06    C8   C4   C1   C2   -148.80  30.0  2
 9R3  Var_07    C7   C8   C4   C1   -109.81  30.0  1
 9R3  Var_08    C26  C27  C29  O4      0.16  30.0  2
 9R3  Var_09    C2   C6   O2   C15   125.54  30.0  3
 9R3  Var_10    C3   C2   C6   O2    -63.24  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
 9R3  chir_01  C17  C20  C18  C15  positiv
 9R3  chir_02  C14  C15  C16  C19  positiv
 9R3  chir_03  C15  O2   C17  C14  positiv
 9R3  chir_04  C4   C1   C8   C7   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
 9R3  plan-1  C6   0.020
 9R3  plan-1  C2   0.020
 9R3  plan-1  C1   0.020
 9R3  plan-1  C4   0.020
 9R3  plan-1  O1   0.020
 9R3  plan-1  C3   0.020
 9R3  plan-1  N1   0.020
 9R3  plan-1  C5   0.020
 9R3  plan-2  C3   0.020
 9R3  plan-2  C5   0.020
 9R3  plan-2  C13  0.020
 9R3  plan-2  CL1  0.020
 9R3  plan-2  C12  0.020
 9R3  plan-2  C11  0.020
 9R3  plan-2  C10  0.020
 9R3  plan-2  C9   0.020
 9R3  plan-2  CL2  0.020
 9R3  plan-2  H25  0.020
 9R3  plan-2  H26  0.020
 9R3  plan-2  H27  0.020
 9R3  plan-3  C29  0.020
 9R3  plan-3  C27  0.020
 9R3  plan-3  C26  0.020
 9R3  plan-3  C25  0.020
 9R3  plan-3  C23  0.020
 9R3  plan-3  N3   0.020
 9R3  plan-3  C28  0.020
 9R3  plan-3  C24  0.020
 9R3  plan-3  S1   0.020
 9R3  plan-3  C21  0.020
 9R3  plan-3  N2   0.020
 9R3  plan-3  H2   0.020
 9R3  plan-3  H3   0.020
 9R3  plan-3  H4   0.020
 9R3  plan-4  O4   0.020
 9R3  plan-4  C29  0.020
 9R3  plan-4  O3   0.020
 9R3  plan-4  C27  0.020

