# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 12:59:37 2021
#   Inital geometry file: a 160 line input string
#   Ligand name: (4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)-L-proline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)c2ccc(cc2)C(C)(C)C)c3sccn3)c4cnccn4)C(O)=O
#
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
 1O9  1O9  (4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)-L-proline  ligand  67  35  .  2021-08-03  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1O9
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
 1O9  N1   N  NR5   0  -0.466  -26.7028  48.4982  30.8037
 1O9  C2   C  CR5   0   0.012  -27.1100  49.4014  29.7310
 1O9  C3   C  CH2   0  -0.469  -25.8082  50.1806  29.4274
 1O9  C4   C  CR15  0  -0.361  -25.0161  50.1170  30.7212
 1O9  C5   C  CR15  0  -0.153  -25.3389  48.7117  31.2722
 1O9  C6   C  C     0   0.570  -27.4346  48.5859  28.4774
 1O9  O7   O  O     0  -0.413  -27.1892  47.4214  28.3193
 1O9  O8   O  OH1   0  -0.593  -27.9651  49.3574  27.5353
 1O9  C9   C  CH2   0  -0.410  -28.3072  50.2963  30.1206
 1O9  C10  C  CH1   0  -0.244  -28.1953  51.0697  31.4446
 1O9  C11  C  CH3   0  -0.655  -29.5752  51.1930  32.0873
 1O9  C12  C  CH3   0  -0.663  -27.5970  52.4634  31.2554
 1O9  C13  C  C     0   0.532  -27.4929  47.4852  31.2264
 1O9  O14  O  O     0  -0.473  -28.6378  47.3303  30.8376
 1O9  C15  C  CR6   0  -0.088  -26.8700  46.5224  32.1846
 1O9  C16  C  CR16  0  -0.243  -26.5400  45.2499  31.7300
 1O9  C17  C  CR16  0  -0.293  -25.9392  44.3423  32.5830
 1O9  C18  C  CR6   0   0.205  -25.6558  44.6626  33.9133
 1O9  C19  C  CR16  0  -0.325  -26.0278  45.9272  34.3603
 1O9  C20  C  CR16  0  -0.252  -26.6268  46.8482  33.5100
 1O9  C21  C  CR5   0   0.083  -24.3815  47.6550  30.8047
 1O9  S22  S  S2    0   0.263  -23.3495  46.8513  31.9282
 1O9  C23  C  CR15  0  -0.506  -22.6516  45.9768  30.6374
 1O9  C24  C  CR15  0  -0.028  -23.2428  46.3449  29.4694
 1O9  N25  N  N     0  -0.350  -24.2133  47.2957  29.5748
 1O9  C26  C  CR6   0   0.240  -23.5447  50.3917  30.6074
 1O9  N27  N  N     0  -0.364  -22.9866  50.4909  29.4115
 1O9  C28  C  CR16  0  -0.118  -21.6788  50.7098  29.3629
 1O9  C29  C  CR16  0  -0.103  -20.9165  50.8273  30.5135
 1O9  N30  N  N     0  -0.351  -21.4691  50.7432  31.7180
 1O9  C31  C  CR16  0  -0.097  -22.7726  50.5318  31.7622
 1O9  C32  C  CT    0  -0.178  -24.9607  43.6421  34.8060
 1O9  C33  C  CH3   0  -0.625  -23.6110  43.2600  34.1821
 1O9  C34  C  CH3   0  -0.630  -25.8413  42.3908  34.9256
 1O9  C35  C  CH3   0  -0.666  -24.6972  44.1819  36.2122
 1O9  H1   H  HCH2  0   0.283  -25.2371  49.6939  28.6358
 1O9  H2   H  HCH2  0   0.277  -26.0112  51.2003  29.1036
 1O9  H3   H  HCR5  0   0.307  -25.4286  50.8257  31.4447
 1O9  H4   H  HCR5  0   0.299  -25.3106  48.7470  32.3615
 1O9  H5   H  HOH1  0   0.484  -28.1093  48.8394  26.7291
 1O9  H6   H  HCH2  0   0.246  -28.4738  51.0117  29.3123
 1O9  H7   H  HCH2  0   0.252  -29.1950  49.6646  30.1572
 1O9  H8   H  HCH1  0   0.225  -27.5679  50.5055  32.1432
 1O9  H9   H  HCH3  0   0.227  -29.5263  51.7586  33.0196
 1O9  H10  H  HCH3  0   0.217  -30.2706  51.7111  31.4224
 1O9  H11  H  HCH3  0   0.228  -29.9977  50.2128  32.3135
 1O9  H12  H  HCH3  0   0.230  -27.4849  52.9741  32.2129
 1O9  H13  H  HCH3  0   0.228  -26.6166  52.4450  30.7796
 1O9  H14  H  HCH3  0   0.223  -28.2501  53.0733  30.6268
 1O9  H15  H  HCR6  0   0.256  -26.7266  44.9760  30.6991
 1O9  H16  H  HCR6  0   0.249  -25.6803  43.3667  32.1903
 1O9  H17  H  HCR6  0   0.253  -25.8473  46.2254  35.3837
 1O9  H18  H  HCR6  0   0.261  -26.8948  47.8263  33.8932
 1O9  H19  H  HCR5  0   0.305  -21.8693  45.2512  30.7922
 1O9  H20  H  HCR5  0   0.270  -22.9918  45.9391  28.4997
 1O9  H21  H  HCR6  0   0.276  -21.2225  50.7956  28.3841
 1O9  H22  H  HCR6  0   0.279  -19.8484  50.9974  30.4583
 1O9  H23  H  HCR6  0   0.273  -23.2328  50.4730  32.7437
 1O9  H24  H  HCH3  0   0.227  -23.1074  42.5185  34.8058
 1O9  H25  H  HCH3  0   0.228  -23.7232  42.8317  33.1856
 1O9  H26  H  HCH3  0   0.226  -22.9564  44.1294  34.0991
 1O9  H27  H  HCH3  0   0.227  -25.3546  41.6450  35.5575
 1O9  H28  H  HCH3  0   0.229  -26.8069  42.6317  35.3737
 1O9  H29  H  HCH3  0   0.229  -26.0287  41.9291  33.9553
 1O9  H30  H  HCH3  0   0.238  -24.1889  43.4204  36.8057
 1O9  H31  H  HCH3  0   0.231  -24.0586  45.0674  36.1962
 1O9  H32  H  HCH3  0   0.230  -25.6197  44.4404  36.7351

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
 1O9  O7   C6   double    1.200  0.020  1.200
 1O9  O8   C6   single    1.328  0.020  1.328
 1O9  C6   C2   single    1.530  0.020  1.530
 1O9  C24  N25  aromatic  1.363  0.020  1.363
 1O9  C24  C23  aromatic  1.360  0.020  1.360
 1O9  N25  C21  aromatic  1.292  0.020  1.292
 1O9  C28  N27  aromatic  1.327  0.020  1.327
 1O9  C28  C29  aromatic  1.385  0.020  1.385
 1O9  N27  C26  aromatic  1.323  0.020  1.323
 1O9  C3   C2   single    1.547  0.020  1.547
 1O9  C3   C4   single    1.518  0.020  1.518
 1O9  C23  S22  aromatic  1.708  0.020  1.708
 1O9  C2   C9   single    1.545  0.020  1.545
 1O9  C2   N1   single    1.460  0.020  1.460
 1O9  C29  N30  aromatic  1.328  0.020  1.328
 1O9  C9   C10  single    1.537  0.020  1.537
 1O9  C21  C5   single    1.501  0.020  1.501
 1O9  C21  S22  aromatic  1.724  0.020  1.724
 1O9  C26  C4   single    1.501  0.020  1.501
 1O9  C26  C31  aromatic  1.396  0.020  1.396
 1O9  C4   C5   single    1.544  0.020  1.544
 1O9  N1   C5   single    1.458  0.020  1.458
 1O9  N1   C13  single    1.352  0.020  1.352
 1O9  O14  C13  double    1.219  0.020  1.219
 1O9  C13  C15  single    1.494  0.020  1.494
 1O9  N30  C31  aromatic  1.321  0.020  1.321
 1O9  C10  C12  single    1.528  0.020  1.528
 1O9  C10  C11  single    1.527  0.020  1.527
 1O9  C16  C15  aromatic  1.391  0.020  1.391
 1O9  C16  C17  aromatic  1.383  0.020  1.383
 1O9  C15  C20  aromatic  1.386  0.020  1.386
 1O9  C17  C18  aromatic  1.397  0.020  1.397
 1O9  C20  C19  aromatic  1.389  0.020  1.389
 1O9  C18  C19  aromatic  1.392  0.020  1.392
 1O9  C18  C32  single    1.524  0.020  1.524
 1O9  C33  C32  single    1.535  0.020  1.535
 1O9  C32  C34  single    1.535  0.020  1.535
 1O9  C32  C35  single    1.529  0.020  1.529
 1O9  C3   H1   single    0.970  0.020  1.090
 1O9  C3   H2   single    0.970  0.020  1.090
 1O9  C4   H3   single    0.970  0.020  1.090
 1O9  C5   H4   single    0.970  0.020  1.090
 1O9  O8   H5   single    0.850  0.020  0.980
 1O9  C9   H6   single    0.970  0.020  1.090
 1O9  C9   H7   single    0.970  0.020  1.090
 1O9  C10  H8   single    0.970  0.020  1.090
 1O9  C11  H9   single    0.970  0.020  1.090
 1O9  C11  H10  single    0.970  0.020  1.090
 1O9  C11  H11  single    0.970  0.020  1.090
 1O9  C12  H12  single    0.970  0.020  1.090
 1O9  C12  H13  single    0.970  0.020  1.090
 1O9  C12  H14  single    0.970  0.020  1.090
 1O9  C16  H15  single    0.930  0.020  1.080
 1O9  C17  H16  single    0.930  0.020  1.080
 1O9  C19  H17  single    0.930  0.020  1.080
 1O9  C20  H18  single    0.930  0.020  1.080
 1O9  C23  H19  single    0.930  0.020  1.080
 1O9  C24  H20  single    0.930  0.020  1.080
 1O9  C28  H21  single    0.930  0.020  1.080
 1O9  C29  H22  single    0.930  0.020  1.080
 1O9  C31  H23  single    0.930  0.020  1.080
 1O9  C33  H24  single    0.970  0.020  1.090
 1O9  C33  H25  single    0.970  0.020  1.090
 1O9  C33  H26  single    0.970  0.020  1.090
 1O9  C34  H27  single    0.970  0.020  1.090
 1O9  C34  H28  single    0.970  0.020  1.090
 1O9  C34  H29  single    0.970  0.020  1.090
 1O9  C35  H30  single    0.970  0.020  1.090
 1O9  C35  H31  single    0.970  0.020  1.090
 1O9  C35  H32  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
 1O9  C13  N1   C5   123.77  3.000
 1O9  C13  N1   C2   122.00  3.000
 1O9  C5   N1   C2   113.98  3.000
 1O9  C9   C2   C6   110.55  3.000
 1O9  C9   C2   C3   114.19  3.000
 1O9  C6   C2   C3   106.62  3.000
 1O9  C9   C2   N1   112.90  3.000
 1O9  C3   C2   N1   102.77  3.000
 1O9  C6   C2   N1   109.35  3.000
 1O9  H2   C3   H1   107.43  3.000
 1O9  H2   C3   C4   112.94  3.000
 1O9  H1   C3   C4   109.06  3.000
 1O9  H2   C3   C2   111.91  3.000
 1O9  H1   C3   C2   110.99  3.000
 1O9  C4   C3   C2   104.52  3.000
 1O9  H3   C4   C26  107.53  3.000
 1O9  H3   C4   C5   105.96  3.000
 1O9  C26  C4   C5   113.49  3.000
 1O9  H3   C4   C3   109.87  3.000
 1O9  C5   C4   C3   103.48  3.000
 1O9  C26  C4   C3   116.05  3.000
 1O9  H4   C5   C21  108.51  3.000
 1O9  H4   C5   C4   108.77  3.000
 1O9  C21  C5   C4   113.36  3.000
 1O9  H4   C5   N1   110.50  3.000
 1O9  C4   C5   N1   102.37  3.000
 1O9  C21  C5   N1   113.18  3.000
 1O9  O8   C6   O7   123.48  3.000
 1O9  O8   C6   C2   110.87  3.000
 1O9  O7   C6   C2   125.55  3.000
 1O9  H5   O8   C6   109.82  3.000
 1O9  H7   C9   H6   106.27  3.000
 1O9  H7   C9   C10  108.77  3.000
 1O9  H6   C9   C10  108.60  3.000
 1O9  H7   C9   C2   107.69  3.000
 1O9  H6   C9   C2   108.12  3.000
 1O9  C10  C9   C2   116.89  3.000
 1O9  H8   C10  C12  108.93  3.000
 1O9  H8   C10  C11  106.90  3.000
 1O9  C12  C10  C11  109.40  3.000
 1O9  H8   C10  C9   109.38  3.000
 1O9  C11  C10  C9   109.71  3.000
 1O9  C12  C10  C9   112.37  3.000
 1O9  H11  C11  H10  107.80  3.000
 1O9  H11  C11  H9   107.81  3.000
 1O9  H10  C11  H9   107.61  3.000
 1O9  H11  C11  C10  111.38  3.000
 1O9  H10  C11  C10  110.93  3.000
 1O9  H9   C11  C10  111.15  3.000
 1O9  H14  C12  H13  107.22  3.000
 1O9  H14  C12  H12  107.76  3.000
 1O9  H13  C12  H12  107.37  3.000
 1O9  H14  C12  C10  110.26  3.000
 1O9  H13  C12  C10  113.00  3.000
 1O9  H12  C12  C10  111.00  3.000
 1O9  C15  C13  O14  120.94  3.000
 1O9  C15  C13  N1   116.07  3.000
 1O9  O14  C13  N1   122.97  3.000
 1O9  C20  C15  C16  119.07  3.000
 1O9  C20  C15  C13  122.32  3.000
 1O9  C16  C15  C13  118.60  3.000
 1O9  H15  C16  C17  119.74  3.000
 1O9  H15  C16  C15  120.11  3.000
 1O9  C17  C16  C15  120.13  3.000
 1O9  H16  C17  C18  120.21  3.000
 1O9  H16  C17  C16  118.13  3.000
 1O9  C18  C17  C16  121.66  3.000
 1O9  C32  C18  C19  122.84  3.000
 1O9  C32  C18  C17  119.79  3.000
 1O9  C19  C18  C17  117.37  3.000
 1O9  H17  C19  C20  117.94  3.000
 1O9  H17  C19  C18  120.66  3.000
 1O9  C20  C19  C18  121.40  3.000
 1O9  H18  C20  C19  119.23  3.000
 1O9  H18  C20  C15  120.44  3.000
 1O9  C19  C20  C15  120.33  3.000
 1O9  N25  C21  S22  114.36  3.000
 1O9  S22  C21  C5   120.47  3.000
 1O9  N25  C21  C5   125.13  3.000
 1O9  C23  S22  C21   89.47  3.000
 1O9  H19  C23  C24  128.39  3.000
 1O9  H19  C23  S22  122.17  3.000
 1O9  C24  C23  S22  109.44  3.000
 1O9  H20  C24  N25  119.79  3.000
 1O9  H20  C24  C23  124.61  3.000
 1O9  N25  C24  C23  115.60  3.000
 1O9  C24  N25  C21  111.13  3.000
 1O9  C31  C26  N27  120.44  3.000
 1O9  C31  C26  C4   119.85  3.000
 1O9  N27  C26  C4   119.71  3.000
 1O9  C28  N27  C26  117.46  3.000
 1O9  H21  C28  C29  120.80  3.000
 1O9  H21  C28  N27  117.47  3.000
 1O9  C29  C28  N27  121.73  3.000
 1O9  H22  C29  N30  117.81  3.000
 1O9  H22  C29  C28  120.91  3.000
 1O9  N30  C29  C28  121.28  3.000
 1O9  C31  N30  C29  116.81  3.000
 1O9  H23  C31  N30  117.19  3.000
 1O9  H23  C31  C26  120.53  3.000
 1O9  N30  C31  C26  122.28  3.000
 1O9  C35  C32  C34  108.36  3.000
 1O9  C35  C32  C33  108.07  3.000
 1O9  C34  C32  C33  109.46  3.000
 1O9  C35  C32  C18  112.39  3.000
 1O9  C34  C32  C18  109.27  3.000
 1O9  C33  C32  C18  109.25  3.000
 1O9  H26  C33  H25  107.76  3.000
 1O9  H26  C33  H24  107.93  3.000
 1O9  H25  C33  H24  107.62  3.000
 1O9  H26  C33  C32  111.10  3.000
 1O9  H25  C33  C32  112.25  3.000
 1O9  H24  C33  C32  110.02  3.000
 1O9  H29  C34  H28  107.86  3.000
 1O9  H29  C34  H27  107.59  3.000
 1O9  H28  C34  H27  107.90  3.000
 1O9  H29  C34  C32  111.98  3.000
 1O9  H28  C34  C32  111.08  3.000
 1O9  H27  C34  C32  110.26  3.000
 1O9  H32  C35  H31  108.02  3.000
 1O9  H32  C35  H30  107.36  3.000
 1O9  H31  C35  H30  107.55  3.000
 1O9  H32  C35  C32  112.24  3.000
 1O9  H31  C35  C32  111.94  3.000
 1O9  H30  C35  C32  109.52  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
 1O9  CONST_01  C18  C17  C16  C15     0.00   0.0  0
 1O9  CONST_02  C18  C19  C20  C15     0.00   0.0  0
 1O9  CONST_03  C19  C20  C15  C16     0.00   0.0  0
 1O9  CONST_04  C19  C18  C17  C16     0.00   0.0  0
 1O9  CONST_05  C20  C15  C16  C17     0.00   0.0  0
 1O9  CONST_06  C20  C19  C18  C17     0.00   0.0  0
 1O9  CONST_07  C23  C24  N25  C21     0.00   0.0  0
 1O9  CONST_08  C24  C23  S22  C21     0.00   0.0  0
 1O9  CONST_09  N25  C24  C23  S22     0.00   0.0  0
 1O9  CONST_10  C24  N25  C21  S22     0.00   0.0  0
 1O9  CONST_11  N25  C21  S22  C23     0.00   0.0  0
 1O9  CONST_12  C29  C28  N27  C26     0.00   0.0  0
 1O9  CONST_13  C29  N30  C31  C26     0.00   0.0  0
 1O9  CONST_14  N30  C29  C28  N27     0.00   0.0  0
 1O9  CONST_15  N30  C31  C26  N27     0.00   0.0  0
 1O9  CONST_16  C31  C26  N27  C28     0.00   0.0  0
 1O9  CONST_17  C31  N30  C29  C28     0.00   0.0  0
 1O9  CONST_18  C28  N27  C26  C4    180.00   0.0  0
 1O9  CONST_19  N30  C31  C26  C4    180.00   0.0  0
 1O9  CONST_20  C24  N25  C21  C5    180.00   0.0  0
 1O9  CONST_21  C23  S22  C21  C5    180.00   0.0  0
 1O9  CONST_22  C17  C16  C15  C13   180.00   0.0  0
 1O9  CONST_23  C19  C20  C15  C13   180.00   0.0  0
 1O9  CONST_24  C32  C18  C17  C16   180.00   0.0  0
 1O9  CONST_25  C32  C18  C19  C20   180.00   0.0  0
 1O9  CONST_26  C15  C13  N1   C2    180.00   0.0  0
 1O9  CONST_27  C15  C13  N1   C5      0.00   0.0  0
 1O9  CONST_28  H23  C31  C26  C4      0.00   0.0  0
 1O9  CONST_29  H16  C17  C16  C15   180.00   0.0  0
 1O9  CONST_30  H17  C19  C20  C15   180.00   0.0  0
 1O9  CONST_31  H18  C20  C15  C16   180.00   0.0  0
 1O9  CONST_32  H15  C16  C17  C18   180.00   0.0  0
 1O9  CONST_33  H20  C24  N25  C21   180.00   0.0  0
 1O9  CONST_34  H19  C23  S22  C21   180.00   0.0  0
 1O9  CONST_35  H21  C28  N27  C26   180.00   0.0  0
 1O9  CONST_36  H22  C29  C28  N27   180.00   0.0  0
 1O9  CONST_37  O14  C13  N1   C2      0.00   0.0  0
 1O9  CONST_38  O14  C13  N1   C5    180.00   0.0  0
 1O9  CONST_39  H5   O8   C6   C2    180.00   0.0  0
 1O9  Var_01    C16  C15  C13  N1   -107.26  30.0  2
 1O9  Var_02    C33  C32  C18  C17    58.39  30.0  2
 1O9  Var_03    C12  C10  C9   C2     91.50  30.0  3
 1O9  Var_04    H24  C33  C32  C18  -179.26  30.0  3
 1O9  Var_05    H27  C34  C32  C18   179.62  30.0  3
 1O9  Var_06    H30  C35  C32  C18  -179.31  30.0  3
 1O9  Var_07    H12  C12  C10  C9   -177.37  30.0  3
 1O9  Var_08    H9   C11  C10  C9   -178.73  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
 1O9  chir_01  C2  C3  C9   N1   positiv
 1O9  chir_02  C4  C5  C26  C3   negativ
 1O9  chir_03  C5  N1  C4   C21  positiv

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
 1O9  plan-1  C5   0.020
 1O9  plan-1  C21  0.020
 1O9  plan-1  S22  0.020
 1O9  plan-1  C23  0.020
 1O9  plan-1  C24  0.020
 1O9  plan-1  N25  0.020
 1O9  plan-1  H19  0.020
 1O9  plan-1  H20  0.020
 1O9  plan-2  C13  0.020
 1O9  plan-2  C15  0.020
 1O9  plan-2  C16  0.020
 1O9  plan-2  C17  0.020
 1O9  plan-2  C18  0.020
 1O9  plan-2  C19  0.020
 1O9  plan-2  C20  0.020
 1O9  plan-2  C32  0.020
 1O9  plan-2  H15  0.020
 1O9  plan-2  H16  0.020
 1O9  plan-2  H17  0.020
 1O9  plan-2  H18  0.020
 1O9  plan-3  C4   0.020
 1O9  plan-3  C26  0.020
 1O9  plan-3  N27  0.020
 1O9  plan-3  C28  0.020
 1O9  plan-3  C29  0.020
 1O9  plan-3  N30  0.020
 1O9  plan-3  C31  0.020
 1O9  plan-3  H21  0.020
 1O9  plan-3  H22  0.020
 1O9  plan-3  H23  0.020
 1O9  plan-4  N1   0.020
 1O9  plan-4  C2   0.020
 1O9  plan-4  C5   0.020
 1O9  plan-4  C13  0.020
 1O9  plan-4  O14  0.020
 1O9  plan-4  C15  0.020
 1O9  plan-5  C2   0.020
 1O9  plan-5  C6   0.020
 1O9  plan-5  O7   0.020
 1O9  plan-5  O8   0.020
 1O9  plan-5  H5   0.020

