# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 20 01:45:24 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: (2S)-2-{[4-(3-amino-4-methylphenyl)-6-methylpyrimidin-2-yl]oxy}-3-methoxy-3,3-diphenylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC([C@H](Oc1nc(C)cc(n1)c2ccc(C)c(N)c2)C(O)=O)(c3ccccc3)c4ccccc4
#
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
 O6D  O6D  '(2S)-2-{[4-(3-amino-4-methylphenyl)-6-methylpyrimidin-2-yl]oxy}-3-methoxy-3,3-diphenylpropanoic acid'  ligand  62  35  .  2021-08-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_O6D
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
 O6D  C4   C  CR6   0   0.294   5.6999  -1.1713   0.5730
 O6D  C5   C  CR16  0  -0.358   4.4444  -0.5827   0.4303
 O6D  C6   C  CR6   0   0.047   4.2914   0.6854  -0.1263
 O6D  C7   C  CR6   0   0.296   2.9384   1.2617  -0.2602
 O6D  C8   C  CR16  0  -0.414   2.7168   2.5791  -0.6634
 O6D  C9   C  CR6   0   0.308   1.4058   3.0106  -0.7762
 O6D  C11  C  CR6   0   0.592   0.7062   0.9804  -0.1003
 O6D  C14  C  CH1   0  -0.081  -1.6043   0.5888   0.1056
 O6D  C15  C  CT    0   0.122  -2.5495  -0.6140   0.3730
 O6D  C24  C  CR16  0  -0.266  -6.5738   0.7097  -0.5177
 O6D  C29  C  CR16  0  -0.265  -1.9052  -4.0451  -2.1870
 O6D  C23  C  CR16  0  -0.239  -6.2265   0.3683   0.7800
 O6D  C25  C  CR16  0  -0.244  -5.6197   0.6170  -1.5233
 O6D  C28  C  CR16  0  -0.244  -2.6273  -4.1497  -1.0047
 O6D  C30  C  CR16  0  -0.244  -1.3666  -2.8199  -2.5469
 O6D  C1   C  CR16  0  -0.348   5.4236   1.3744  -0.5577
 O6D  C22  C  CR16  0  -0.303  -4.9373  -0.0585   1.0776
 O6D  C26  C  CR16  0  -0.279  -4.3367   0.1859  -1.2275
 O6D  C27  C  CR16  0  -0.272  -2.8011  -3.0402  -0.1928
 O6D  C31  C  CR16  0  -0.311  -1.5357  -1.7092  -1.7282
 O6D  C2   C  CR16  0  -0.285   6.6724   0.7882  -0.4202
 O6D  C21  C  CR6   0   0.105  -3.9789  -0.1534   0.0756
 O6D  C20  C  CR6   0   0.106  -2.2501  -1.8061  -0.5388
 O6D  C3   C  CR6   0   0.049   6.8421  -0.4712   0.1391
 O6D  C16  C  C     0   0.550  -1.8480   1.6991   1.1231
 O6D  C34  C  CH3   0  -0.746   8.2030  -1.0793   0.2877
 O6D  C33  C  CH3   0  -0.718   1.0608   4.3913  -1.2248
 O6D  N12  N  N     0  -0.477   1.9114   0.4648   0.0262
 O6D  N10  N  N     0  -0.491   0.3880   2.1948  -0.4935
 O6D  N35  N  NH2   0  -0.860   5.8283  -2.4024   1.1846
 O6D  O17  O  O     0  -0.424  -1.2333   1.8112   2.1501
 O6D  O18  O  OH1   0  -0.574  -2.8205   2.5036   0.7402
 O6D  O13  O  O2    0  -0.462  -0.2779   0.1324   0.2114
 O6D  O19  O  O2    0  -0.494  -2.5310  -0.9862   1.7217
 O6D  H1   H  HCR6  0   0.257   3.5664  -1.1238   0.7606
 O6D  H2   H  HCR6  0   0.274   3.5267   3.2593  -0.8780
 O6D  H3   H  HCH1  0   0.291  -1.7993   0.9842  -0.8961
 O6D  H5   H  HCR6  0   0.257  -1.7685  -4.9104  -2.8224
 O6D  H6   H  HCR6  0   0.255  -6.9599   0.4336   1.5733
 O6D  H7   H  HCR6  0   0.257  -5.8761   0.8746  -2.5427
 O6D  H8   H  HCR6  0   0.257  -3.0610  -5.0979  -0.7140
 O6D  H9   H  HCR6  0   0.258  -0.8063  -2.7209  -3.4677
 O6D  H10  H  HCR6  0   0.247   5.3522   2.3536  -1.0106
 O6D  H11  H  HCR6  0   0.258  -4.6917  -0.3103   2.0986
 O6D  H12  H  HCR6  0   0.254  -3.6148   0.1105  -2.0316
 O6D  H13  H  HCR6  0   0.259  -3.3790  -3.1367   0.7178
 O6D  H14  H  HCR6  0   0.253  -1.1063  -0.7711  -2.0526
 O6D  H15  H  HCR6  0   0.250   7.5483   1.3287  -0.7594
 O6D  H16  H  HCH3  0   0.246   8.3092  -1.9900  -0.3087
 O6D  H17  H  HCH3  0   0.257   8.9797  -0.3880  -0.0347
 O6D  H18  H  HCH3  0   0.248   8.4080  -1.3540   1.3249
 O6D  H19  H  HCH3  0   0.265   0.6357   4.3609  -2.2296
 O6D  H20  H  HCH3  0   0.260   0.3084   4.8290  -0.5695
 O6D  H21  H  HCH3  0   0.252   1.9335   5.0399  -1.2451
 O6D  H22  H  HCH3  0   0.228  -0.6417  -0.8028   2.5875
 O6D  H23  H  HCH3  0   0.235  -1.6866  -2.1091   3.1672
 O6D  H24  H  HCH3  0   0.218  -0.8723  -2.2643   1.6083
 O6D  H25  H  HNH2  0   0.383   6.6058  -2.9684   0.8844
 O6D  H26  H  HNH2  0   0.380   4.9815  -2.9467   1.2325
 O6D  H27  H  HOH1  0   0.486  -2.9884   3.1737   1.4205
 O6D  H4   H  HCR6  0   0.256  -7.5778   1.0419  -0.7474
 O6D  C32  C  CH3   0  -0.411  -1.3634  -1.5606   2.2831

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
 O6D  C29  C28  aromatic  1.389  0.020  1.389
 O6D  C29  C30  aromatic  1.386  0.020  1.386
 O6D  C28  C27  aromatic  1.386  0.020  1.386
 O6D  C30  C31  aromatic  1.390  0.020  1.390
 O6D  C27  C20  aromatic  1.395  0.020  1.395
 O6D  C31  C20  aromatic  1.391  0.020  1.391
 O6D  C20  C15  single    1.530  0.020  1.530
 O6D  C23  C22  aromatic  1.390  0.020  1.390
 O6D  C23  C24  aromatic  1.386  0.020  1.386
 O6D  C22  C21  aromatic  1.390  0.020  1.390
 O6D  C24  C25  aromatic  1.389  0.020  1.389
 O6D  C21  C15  single    1.531  0.020  1.531
 O6D  C21  C26  aromatic  1.393  0.020  1.393
 O6D  C15  O19  single    1.399  0.020  1.399
 O6D  C15  C14  single    1.553  0.020  1.553
 O6D  C25  C26  aromatic  1.385  0.020  1.385
 O6D  C33  C9   single    1.492  0.020  1.492
 O6D  O17  C16  double    1.202  0.020  1.202
 O6D  O13  C14  single    1.407  0.020  1.407
 O6D  O13  C11  single    1.336  0.020  1.336
 O6D  N10  C9   aromatic  1.335  0.020  1.335
 O6D  N10  C11  aromatic  1.316  0.020  1.316
 O6D  O19  C32  single    1.417  0.020  1.417
 O6D  C14  C16  single    1.526  0.020  1.526
 O6D  C9   C8   aromatic  1.385  0.020  1.385
 O6D  C11  N12  aromatic  1.317  0.020  1.317
 O6D  C16  O18  single    1.319  0.020  1.319
 O6D  N12  C7   aromatic  1.331  0.020  1.331
 O6D  C8   C7   aromatic  1.396  0.020  1.396
 O6D  C7   C6   single    1.477  0.020  1.477
 O6D  C6   C5   aromatic  1.393  0.020  1.393
 O6D  C6   C1   aromatic  1.394  0.020  1.394
 O6D  C5   C4   aromatic  1.394  0.020  1.394
 O6D  C1   C2   aromatic  1.386  0.020  1.386
 O6D  C4   N35  single    1.381  0.020  1.381
 O6D  C4   C3   aromatic  1.408  0.020  1.408
 O6D  C2   C3   aromatic  1.388  0.020  1.388
 O6D  C3   C34  single    1.498  0.020  1.498
 O6D  C5   H1   single    0.930  0.020  1.080
 O6D  C8   H2   single    0.930  0.020  1.080
 O6D  C14  H3   single    0.970  0.020  1.090
 O6D  C24  H4   single    0.930  0.020  1.080
 O6D  C29  H5   single    0.930  0.020  1.080
 O6D  C23  H6   single    0.930  0.020  1.080
 O6D  C25  H7   single    0.930  0.020  1.080
 O6D  C28  H8   single    0.930  0.020  1.080
 O6D  C30  H9   single    0.930  0.020  1.080
 O6D  C1   H10  single    0.930  0.020  1.080
 O6D  C22  H11  single    0.930  0.020  1.080
 O6D  C26  H12  single    0.930  0.020  1.080
 O6D  C27  H13  single    0.930  0.020  1.080
 O6D  C31  H14  single    0.930  0.020  1.080
 O6D  C2   H15  single    0.930  0.020  1.080
 O6D  C34  H16  single    0.970  0.020  1.090
 O6D  C34  H17  single    0.970  0.020  1.090
 O6D  C34  H18  single    0.970  0.020  1.090
 O6D  C33  H19  single    0.970  0.020  1.090
 O6D  C33  H20  single    0.970  0.020  1.090
 O6D  C33  H21  single    0.970  0.020  1.090
 O6D  C32  H22  single    0.970  0.020  1.090
 O6D  C32  H23  single    0.970  0.020  1.090
 O6D  C32  H24  single    0.970  0.020  1.090
 O6D  N35  H25  single    0.890  0.020  1.040
 O6D  N35  H26  single    0.890  0.020  1.040
 O6D  O18  H27  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
 O6D  N35  C4   C3   120.29  3.000
 O6D  C3   C4   C5   119.28  3.000
 O6D  N35  C4   C5   120.37  3.000
 O6D  H1   C5   C6   119.19  3.000
 O6D  H1   C5   C4   119.21  3.000
 O6D  C6   C5   C4   121.61  3.000
 O6D  C1   C6   C7   121.56  3.000
 O6D  C1   C6   C5   118.97  3.000
 O6D  C7   C6   C5   119.47  3.000
 O6D  N12  C7   C8   120.32  3.000
 O6D  C8   C7   C6   122.69  3.000
 O6D  N12  C7   C6   116.99  3.000
 O6D  H2   C8   C9   119.87  3.000
 O6D  H2   C8   C7   122.22  3.000
 O6D  C9   C8   C7   117.91  3.000
 O6D  N10  C9   C33  116.93  3.000
 O6D  N10  C9   C8   120.95  3.000
 O6D  C33  C9   C8   122.12  3.000
 O6D  O13  C11  N10  118.52  3.000
 O6D  N10  C11  N12  127.70  3.000
 O6D  O13  C11  N12  113.78  3.000
 O6D  H3   C14  O13  110.73  3.000
 O6D  H3   C14  C16  108.60  3.000
 O6D  O13  C14  C16  109.67  3.000
 O6D  H3   C14  C15  109.21  3.000
 O6D  C16  C14  C15  110.59  3.000
 O6D  O13  C14  C15  108.04  3.000
 O6D  O19  C15  C20  111.38  3.000
 O6D  O19  C15  C21  106.24  3.000
 O6D  C20  C15  C21  107.54  3.000
 O6D  O19  C15  C14  111.34  3.000
 O6D  C21  C15  C14  107.57  3.000
 O6D  C20  C15  C14  112.44  3.000
 O6D  H4   C24  C25  120.26  3.000
 O6D  H4   C24  C23  120.45  3.000
 O6D  C25  C24  C23  119.29  3.000
 O6D  H5   C29  C30  120.35  3.000
 O6D  H5   C29  C28  120.34  3.000
 O6D  C30  C29  C28  119.31  3.000
 O6D  H6   C23  C22  119.35  3.000
 O6D  H6   C23  C24  120.10  3.000
 O6D  C22  C23  C24  120.55  3.000
 O6D  H7   C25  C26  119.64  3.000
 O6D  H7   C25  C24  120.21  3.000
 O6D  C26  C25  C24  120.15  3.000
 O6D  H8   C28  C27  119.59  3.000
 O6D  H8   C28  C29  120.18  3.000
 O6D  C27  C28  C29  120.23  3.000
 O6D  H9   C30  C31  119.40  3.000
 O6D  H9   C30  C29  120.20  3.000
 O6D  C31  C30  C29  120.41  3.000
 O6D  H10  C1   C2   118.95  3.000
 O6D  H10  C1   C6   121.58  3.000
 O6D  C2   C1   C6   119.47  3.000
 O6D  H11  C22  C21  120.59  3.000
 O6D  H11  C22  C23  119.00  3.000
 O6D  C21  C22  C23  120.41  3.000
 O6D  H12  C26  C21  120.41  3.000
 O6D  H12  C26  C25  118.71  3.000
 O6D  C21  C26  C25  120.88  3.000
 O6D  H13  C27  C20  119.88  3.000
 O6D  H13  C27  C28  119.22  3.000
 O6D  C20  C27  C28  120.90  3.000
 O6D  H14  C31  C20  121.39  3.000
 O6D  H14  C31  C30  117.91  3.000
 O6D  C20  C31  C30  120.69  3.000
 O6D  H15  C2   C3   118.67  3.000
 O6D  H15  C2   C1   119.08  3.000
 O6D  C3   C2   C1   122.25  3.000
 O6D  C26  C21  C22  118.72  3.000
 O6D  C26  C21  C15  119.65  3.000
 O6D  C22  C21  C15  121.63  3.000
 O6D  C31  C20  C27  118.46  3.000
 O6D  C31  C20  C15  123.76  3.000
 O6D  C27  C20  C15  117.65  3.000
 O6D  C34  C3   C2   121.28  3.000
 O6D  C34  C3   C4   120.30  3.000
 O6D  C2   C3   C4   118.43  3.000
 O6D  O18  C16  O17  124.62  3.000
 O6D  O18  C16  C14  111.60  3.000
 O6D  O17  C16  C14  123.77  3.000
 O6D  H18  C34  H17  107.88  3.000
 O6D  H18  C34  H16  106.86  3.000
 O6D  H17  C34  H16  107.33  3.000
 O6D  H18  C34  C3   111.52  3.000
 O6D  H17  C34  C3   111.17  3.000
 O6D  H16  C34  C3   111.85  3.000
 O6D  H21  C33  H20  109.01  3.000
 O6D  H21  C33  H19  108.18  3.000
 O6D  H20  C33  H19  107.21  3.000
 O6D  H21  C33  C9   111.84  3.000
 O6D  H20  C33  C9   110.52  3.000
 O6D  H19  C33  C9   109.94  3.000
 O6D  C11  N12  C7   116.81  3.000
 O6D  C11  N10  C9   116.30  3.000
 O6D  H26  N35  H25  111.05  3.000
 O6D  H26  N35  C4   115.12  3.000
 O6D  H25  N35  C4   116.15  3.000
 O6D  H27  O18  C16  110.21  3.000
 O6D  C14  O13  C11  118.10  3.000
 O6D  C32  O19  C15  120.03  3.000
 O6D  H24  C32  H23  108.09  3.000
 O6D  H24  C32  H22  108.84  3.000
 O6D  H23  C32  H22  108.66  3.000
 O6D  H24  C32  O19  112.77  3.000
 O6D  H23  C32  O19  106.33  3.000
 O6D  H22  C32  O19  111.99  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
 O6D  CONST_01  C7   C6   C5   C4   180.00   0.0  0
 O6D  CONST_02  C1   C6   C5   C4     0.00   0.0  0
 O6D  CONST_03  C1   C2   C3   C4     0.00   0.0  0
 O6D  CONST_04  N12  C7   C6   C5     0.00   0.0  0
 O6D  CONST_05  C8   C7   C6   C5   180.00   0.0  0
 O6D  CONST_06  C2   C1   C6   C5     0.00   0.0  0
 O6D  CONST_07  C2   C3   C4   C5     0.00   0.0  0
 O6D  CONST_08  C11  N12  C7   C6   180.00   0.0  0
 O6D  CONST_09  C9   C8   C7   C6   180.00   0.0  0
 O6D  CONST_10  C3   C4   C5   C6     0.00   0.0  0
 O6D  CONST_11  C3   C2   C1   C6     0.00   0.0  0
 O6D  CONST_12  N10  C11  N12  C7     0.00   0.0  0
 O6D  CONST_13  N10  C9   C8   C7     0.00   0.0  0
 O6D  CONST_14  C2   C1   C6   C7   180.00   0.0  0
 O6D  CONST_15  C11  N10  C9   C8     0.00   0.0  0
 O6D  CONST_16  C11  N12  C7   C8     0.00   0.0  0
 O6D  CONST_17  C1   C6   C7   C8     0.00   0.0  0
 O6D  CONST_18  N12  C11  N10  C9     0.00   0.0  0
 O6D  CONST_19  N12  C7   C8   C9     0.00   0.0  0
 O6D  CONST_20  C21  C22  C23  C24    0.00   0.0  0
 O6D  CONST_21  C21  C26  C25  C24    0.00   0.0  0
 O6D  CONST_22  C20  C27  C28  C29    0.00   0.0  0
 O6D  CONST_23  C20  C31  C30  C29    0.00   0.0  0
 O6D  CONST_24  C26  C21  C22  C23    0.00   0.0  0
 O6D  CONST_25  C26  C25  C24  C23    0.00   0.0  0
 O6D  CONST_26  C22  C23  C24  C25    0.00   0.0  0
 O6D  CONST_27  C22  C21  C26  C25    0.00   0.0  0
 O6D  CONST_28  C31  C30  C29  C28    0.00   0.0  0
 O6D  CONST_29  C31  C20  C27  C28    0.00   0.0  0
 O6D  CONST_30  C27  C28  C29  C30    0.00   0.0  0
 O6D  CONST_31  C27  C20  C31  C30    0.00   0.0  0
 O6D  CONST_32  N12  C7   C6   C1   180.00   0.0  0
 O6D  CONST_33  C34  C3   C4   C5   180.00   0.0  0
 O6D  CONST_34  N35  C4   C5   C6   180.00   0.0  0
 O6D  CONST_35  O13  C11  N12  C7   180.00   0.0  0
 O6D  CONST_36  C33  C9   C8   C7   180.00   0.0  0
 O6D  CONST_37  O13  C11  N10  C9   180.00   0.0  0
 O6D  CONST_38  C33  C9   N10  C11  180.00   0.0  0
 O6D  CONST_39  C28  C27  C20  C15  180.00   0.0  0
 O6D  CONST_40  C30  C31  C20  C15  180.00   0.0  0
 O6D  CONST_41  C23  C22  C21  C15  180.00   0.0  0
 O6D  CONST_42  C25  C26  C21  C15  180.00   0.0  0
 O6D  CONST_43  C34  C3   C2   C1   180.00   0.0  0
 O6D  CONST_44  N35  C4   C3   C2   180.00   0.0  0
 O6D  CONST_45  H15  C2   C3   C4   180.00   0.0  0
 O6D  CONST_46  H10  C1   C6   C5   180.00   0.0  0
 O6D  CONST_47  H2   C8   C7   C6     0.00   0.0  0
 O6D  CONST_48  H1   C5   C6   C7     0.00   0.0  0
 O6D  CONST_49  H11  C22  C23  C24  180.00   0.0  0
 O6D  CONST_50  H12  C26  C25  C24  180.00   0.0  0
 O6D  CONST_51  H13  C27  C28  C29  180.00   0.0  0
 O6D  CONST_52  H14  C31  C30  C29  180.00   0.0  0
 O6D  CONST_53  H7   C25  C24  C23  180.00   0.0  0
 O6D  CONST_54  H6   C23  C24  C25  180.00   0.0  0
 O6D  CONST_55  H9   C30  C29  C28  180.00   0.0  0
 O6D  CONST_56  H8   C28  C29  C30  180.00   0.0  0
 O6D  CONST_57  H4   C24  C23  C22  180.00   0.0  0
 O6D  CONST_58  H5   C29  C28  C27  180.00   0.0  0
 O6D  CONST_61  H27  O18  C16  C14  180.00   0.0  0
 O6D  Var_01    C20  C15  C21  C22  124.48  30.0  2
 O6D  Var_02    C21  C15  C20  C27  -76.71  30.0  2
 O6D  Var_03    N10  C11  O13  C14   -0.22  30.0  2
 O6D  Var_04    H16  C34  C3   C4    63.71  30.0  2
 O6D  Var_05    H19  C33  C9   C8   108.58  30.0  2
 O6D  Var_06    H22  C32  O19  C15   83.25  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
 O6D  chir_01  C14  C15  O13  C16  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
 O6D  plan-1  C4   0.020
 O6D  plan-1  C5   0.020
 O6D  plan-1  C6   0.020
 O6D  plan-1  C7   0.020
 O6D  plan-1  C1   0.020
 O6D  plan-1  C2   0.020
 O6D  plan-1  C3   0.020
 O6D  plan-1  C34  0.020
 O6D  plan-1  N35  0.020
 O6D  plan-1  H1   0.020
 O6D  plan-1  H10  0.020
 O6D  plan-1  H15  0.020
 O6D  plan-2  C15  0.020
 O6D  plan-2  C29  0.020
 O6D  plan-2  C28  0.020
 O6D  plan-2  C30  0.020
 O6D  plan-2  C27  0.020
 O6D  plan-2  C31  0.020
 O6D  plan-2  C20  0.020
 O6D  plan-2  H5   0.020
 O6D  plan-2  H8   0.020
 O6D  plan-2  H9   0.020
 O6D  plan-2  H13  0.020
 O6D  plan-2  H14  0.020
 O6D  plan-3  C15  0.020
 O6D  plan-3  C24  0.020
 O6D  plan-3  C23  0.020
 O6D  plan-3  C25  0.020
 O6D  plan-3  C22  0.020
 O6D  plan-3  C26  0.020
 O6D  plan-3  C21  0.020
 O6D  plan-3  H6   0.020
 O6D  plan-3  H7   0.020
 O6D  plan-3  H11  0.020
 O6D  plan-3  H12  0.020
 O6D  plan-3  H4   0.020
 O6D  plan-4  C6   0.020
 O6D  plan-4  C7   0.020
 O6D  plan-4  C8   0.020
 O6D  plan-4  C9   0.020
 O6D  plan-4  C11  0.020
 O6D  plan-4  C33  0.020
 O6D  plan-4  N12  0.020
 O6D  plan-4  N10  0.020
 O6D  plan-4  O13  0.020
 O6D  plan-4  H2   0.020
 O6D  plan-5  C4   0.020
 O6D  plan-5  N35  0.020
 O6D  plan-5  H25  0.020
 O6D  plan-5  H26  0.020
 O6D  plan-6  C14  0.020
 O6D  plan-6  C16  0.020
 O6D  plan-6  O17  0.020
 O6D  plan-6  O18  0.020
 O6D  plan-6  H27  0.020

