# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 13:32:48 2020
#   Inital geometry file: a 155 line input string
#   Ligand name: 3-methyl-N-[(4S,5S)-3-methyl-4-(4-methylphenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)[C@@H]2[C@H](NC(=O)c3cccc(C)c3)C(=O)Nc4n(nc(C)c24)c5ccccc5
#
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
 O0A  O0A  3-methyl-N-[(4S,5S)-3-methyl-4-(4-methylphenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]benzamide  ligand  60  34  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_O0A
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
 O0A  C4   C  CR16  0  -0.300  -1.2105   2.7835  -0.6874
 O0A  C14  C  CR16  0  -0.289  -6.7571  -0.6635   0.1372
 O0A  C5   C  CR6   0   0.131  -0.1803   1.9640  -0.2373
 O0A  C6   C  CR16  0  -0.289   0.3736   2.2344   1.0122
 O0A  C11  C  CR6   0  -0.023  -4.0792  -1.0829  -0.4647
 O0A  C7   C  CR16  0  -0.275  -0.0957   3.2858   1.7836
 O0A  C8   C  CH1   0  -0.427   0.2716   0.7899  -1.0788
 O0A  C9   C  CH1   0  -0.201  -0.3577  -0.5481  -0.6140
 O0A  C12  C  CR16  0  -0.309  -4.5657   0.2140  -0.3258
 O0A  C13  C  CR16  0  -0.227  -5.9056   0.4173  -0.0273
 O0A  N1   N  NH1   0  -0.655  -1.7673  -0.4273  -0.4124
 O0A  N2   N  NH1   0  -0.733   1.6700  -1.1258   0.6452
 O0A  C3   C  CR16  0  -0.288  -1.6761   3.8401   0.0847
 O0A  N3   N  N     0  -0.313   3.9665   0.6199  -1.4339
 O0A  C15  C  CR6   0   0.116  -6.2908  -1.9707  -0.0071
 O0A  C16  C  CH3   0  -0.724  -7.2221  -3.1355   0.1595
 O0A  C17  C  CR16  0  -0.326  -4.9504  -2.1610  -0.3180
 O0A  C18  C  C     0   0.522   0.3057  -1.1831   0.6187
 O0A  C19  C  CR5   0   0.652   2.3434  -0.3147  -0.2416
 O0A  C2   C  CR6   0   0.086  -1.1301   4.1074   1.3359
 O0A  C20  C  CR5   0  -0.128   1.7471   0.5844  -1.0813
 O0A  C21  C  CR5   0   0.239   2.8171   1.1427  -1.8092
 O0A  C22  C  CH3   0  -0.744   2.7360   2.1877  -2.8648
 O0A  C23  C  CR6   0   0.335   4.6896  -1.0466   0.1325
 O0A  C24  C  CR16  0  -0.274   5.6234  -1.6850  -0.6757
 O0A  C25  C  CR16  0  -0.252   6.6232  -2.4457  -0.0905
 O0A  C26  C  CR16  0  -0.251   6.6840  -2.5849   1.2911
 O0A  C27  C  CR16  0  -0.249   5.7491  -1.9432   2.0903
 O0A  C28  C  CR16  0  -0.328   4.7573  -1.1596   1.5158
 O0A  N4   N  NR5   0  -0.471   3.6722  -0.2755  -0.4657
 O0A  O1   O  O     0  -0.475  -2.3242  -2.3926  -1.3803
 O0A  O2   O  O     0  -0.424  -0.3291  -1.7555   1.4747
 O0A  H1   H  HCR6  0   0.257  -1.6517   2.5998  -1.6604
 O0A  H3   H  HCR6  0   0.250   1.1926   1.6348   1.3920
 O0A  H4   H  HCR6  0   0.250   0.3553   3.4748   2.7509
 O0A  H5   H  HCH1  0   0.289  -0.0860   0.9481  -2.0995
 O0A  H6   H  HCH1  0   0.327  -0.1915  -1.2677  -1.4226
 O0A  H7   H  HCR6  0   0.250  -3.9261   1.0757  -0.4751
 O0A  H8   H  HCR6  0   0.263  -6.2856   1.4253   0.0736
 O0A  H9   H  HNH1  0   0.408  -2.0769   0.2896   0.2250
 O0A  H10  H  HNH1  0   0.423   2.1493  -1.5983   1.3992
 O0A  H11  H  HCR6  0   0.250  -2.4733   4.4659  -0.2989
 O0A  H15  H  HCH3  0   0.250  -7.9848  -3.1423  -0.6207
 O0A  H16  H  HCH3  0   0.246  -6.6896  -4.0843   0.1115
 O0A  H17  H  HCH3  0   0.249  -7.7430  -3.0920   1.1168
 O0A  H18  H  HCR6  0   0.253  -4.5724  -3.1685  -0.4406
 O0A  H20  H  HCH3  0   0.251   2.1308   1.8468  -3.7066
 O0A  H21  H  HCH3  0   0.250   2.2711   3.0975  -2.4828
 O0A  H22  H  HCH3  0   0.254   3.7255   2.4419  -3.2405
 O0A  H23  H  HCR6  0   0.274   5.5641  -1.5869  -1.7513
 O0A  H24  H  HCR6  0   0.268   7.3522  -2.9409  -0.7181
 O0A  H25  H  HCR6  0   0.265   7.4621  -3.1858   1.7425
 O0A  H26  H  HCR6  0   0.269   5.7987  -2.0335   3.1672
 O0A  H27  H  HCR6  0   0.285   4.0671  -0.6175   2.1507
 O0A  C10  C  C     0   0.541  -2.6517  -1.3733  -0.7940
 O0A  C1   C  CH3   0  -0.723  -1.6406   5.2324   2.1871
 O0A  H2   H  HCR6  0   0.257  -7.8000  -0.4904   0.3753
 O0A  H12  H  HCH3  0   0.249  -2.2748   4.8564   2.9925
 O0A  H13  H  HCH3  0   0.245  -0.8232   5.7819   2.6539
 O0A  H14  H  HCH3  0   0.244  -2.2326   5.9384   1.6061

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
 O0A  C26  C27  aromatic  1.387  0.020  1.387
 O0A  C26  C25  aromatic  1.390  0.020  1.390
 O0A  C27  C28  aromatic  1.388  0.020  1.388
 O0A  C25  C24  aromatic  1.386  0.020  1.386
 O0A  C28  C23  aromatic  1.390  0.020  1.390
 O0A  N3   N4   aromatic  1.351  0.020  1.351
 O0A  N3   C21  aromatic  1.317  0.020  1.317
 O0A  C24  C23  aromatic  1.390  0.020  1.390
 O0A  C23  N4   single    1.410  0.020  1.410
 O0A  C22  C21  single    1.488  0.020  1.488
 O0A  N4   C19  aromatic  1.348  0.020  1.348
 O0A  C21  C20  aromatic  1.409  0.020  1.409
 O0A  C19  C20  aromatic  1.367  0.020  1.367
 O0A  C19  N2   single    1.378  0.020  1.378
 O0A  C20  C8   single    1.490  0.020  1.490
 O0A  C3   C4   aromatic  1.389  0.020  1.389
 O0A  C3   C2   aromatic  1.391  0.020  1.391
 O0A  C1   C2   single    1.500  0.020  1.500
 O0A  N2   C18  single    1.366  0.020  1.366
 O0A  C4   C5   aromatic  1.391  0.020  1.391
 O0A  C2   C7   aromatic  1.395  0.020  1.395
 O0A  C7   C6   aromatic  1.386  0.020  1.386
 O0A  C5   C8   single    1.514  0.020  1.514
 O0A  C5   C6   aromatic  1.393  0.020  1.393
 O0A  C8   C9   single    1.550  0.020  1.550
 O0A  C18  C9   single    1.537  0.020  1.537
 O0A  C18  O2   double    1.210  0.020  1.210
 O0A  C9   N1   single    1.429  0.020  1.429
 O0A  O1   C10  double    1.221  0.020  1.221
 O0A  N1   C10  single    1.350  0.020  1.350
 O0A  C10  C11  single    1.494  0.020  1.494
 O0A  C11  C17  aromatic  1.394  0.020  1.394
 O0A  C11  C12  aromatic  1.392  0.020  1.392
 O0A  C17  C15  aromatic  1.389  0.020  1.389
 O0A  C12  C13  aromatic  1.388  0.020  1.388
 O0A  C15  C16  single    1.501  0.020  1.501
 O0A  C15  C14  aromatic  1.395  0.020  1.395
 O0A  C13  C14  aromatic  1.386  0.020  1.386
 O0A  C4   H1   single    0.930  0.020  1.080
 O0A  C14  H2   single    0.930  0.020  1.080
 O0A  C6   H3   single    0.930  0.020  1.080
 O0A  C7   H4   single    0.930  0.020  1.080
 O0A  C8   H5   single    0.970  0.020  1.090
 O0A  C9   H6   single    0.970  0.020  1.090
 O0A  C12  H7   single    0.930  0.020  1.080
 O0A  C13  H8   single    0.930  0.020  1.080
 O0A  N1   H9   single    0.860  0.020  1.020
 O0A  N2   H10  single    0.860  0.020  1.020
 O0A  C3   H11  single    0.930  0.020  1.080
 O0A  C1   H12  single    0.970  0.020  1.090
 O0A  C1   H13  single    0.970  0.020  1.090
 O0A  C1   H14  single    0.970  0.020  1.090
 O0A  C16  H15  single    0.970  0.020  1.090
 O0A  C16  H16  single    0.970  0.020  1.090
 O0A  C16  H17  single    0.970  0.020  1.090
 O0A  C17  H18  single    0.930  0.020  1.080
 O0A  C22  H20  single    0.970  0.020  1.090
 O0A  C22  H21  single    0.970  0.020  1.090
 O0A  C22  H22  single    0.970  0.020  1.090
 O0A  C24  H23  single    0.930  0.020  1.080
 O0A  C25  H24  single    0.930  0.020  1.080
 O0A  C26  H25  single    0.930  0.020  1.080
 O0A  C27  H26  single    0.930  0.020  1.080
 O0A  C28  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
 O0A  H1   C4   C3   119.44  3.000
 O0A  H1   C4   C5   119.47  3.000
 O0A  C3   C4   C5   121.09  3.000
 O0A  H2   C14  C15  119.61  3.000
 O0A  H2   C14  C13  119.52  3.000
 O0A  C15  C14  C13  120.87  3.000
 O0A  C8   C5   C6   122.04  3.000
 O0A  C6   C5   C4   118.05  3.000
 O0A  C8   C5   C4   119.88  3.000
 O0A  H3   C6   C7   118.73  3.000
 O0A  H3   C6   C5   120.48  3.000
 O0A  C7   C6   C5   120.78  3.000
 O0A  C17  C11  C12  119.45  3.000
 O0A  C12  C11  C10  122.49  3.000
 O0A  C17  C11  C10  118.05  3.000
 O0A  H4   C7   C2   119.49  3.000
 O0A  H4   C7   C6   119.22  3.000
 O0A  C2   C7   C6   121.29  3.000
 O0A  H5   C8   C20  110.02  3.000
 O0A  H5   C8   C9   105.79  3.000
 O0A  C20  C8   C9   106.47  3.000
 O0A  H5   C8   C5   108.02  3.000
 O0A  C9   C8   C5   112.44  3.000
 O0A  C20  C8   C5   113.81  3.000
 O0A  H6   C9   C18  104.78  3.000
 O0A  H6   C9   N1   108.02  3.000
 O0A  C18  C9   N1   110.33  3.000
 O0A  H6   C9   C8   106.52  3.000
 O0A  N1   C9   C8   111.71  3.000
 O0A  C18  C9   C8   114.95  3.000
 O0A  H7   C12  C13  118.89  3.000
 O0A  H7   C12  C11  121.39  3.000
 O0A  C13  C12  C11  119.69  3.000
 O0A  H8   C13  C12  119.71  3.000
 O0A  H8   C13  C14  119.98  3.000
 O0A  C12  C13  C14  120.30  3.000
 O0A  H9   N1   C10  118.41  3.000
 O0A  H9   N1   C9   116.89  3.000
 O0A  C10  N1   C9   123.17  3.000
 O0A  H10  N2   C19  121.58  3.000
 O0A  H10  N2   C18  117.94  3.000
 O0A  C19  N2   C18  120.03  3.000
 O0A  H11  C3   C2   119.75  3.000
 O0A  H11  C3   C4   119.28  3.000
 O0A  C2   C3   C4   120.97  3.000
 O0A  N4   N3   C21  106.08  3.000
 O0A  C17  C15  C16  121.15  3.000
 O0A  C16  C15  C14  120.55  3.000
 O0A  C17  C15  C14  118.29  3.000
 O0A  H17  C16  H16  107.88  3.000
 O0A  H17  C16  H15  107.10  3.000
 O0A  H16  C16  H15  107.75  3.000
 O0A  H17  C16  C15  111.28  3.000
 O0A  H16  C16  C15  111.59  3.000
 O0A  H15  C16  C15  111.05  3.000
 O0A  H18  C17  C15  119.31  3.000
 O0A  H18  C17  C11  119.31  3.000
 O0A  C15  C17  C11  121.38  3.000
 O0A  O2   C18  N2   122.02  3.000
 O0A  O2   C18  C9   122.45  3.000
 O0A  N2   C18  C9   115.43  3.000
 O0A  N4   C19  C20  107.98  3.000
 O0A  C20  C19  N2   124.71  3.000
 O0A  N4   C19  N2   127.29  3.000
 O0A  C1   C2   C3   121.39  3.000
 O0A  C1   C2   C7   120.80  3.000
 O0A  C3   C2   C7   117.82  3.000
 O0A  C21  C20  C19  104.28  3.000
 O0A  C19  C20  C8   121.45  3.000
 O0A  C21  C20  C8   134.27  3.000
 O0A  C22  C21  C20  127.12  3.000
 O0A  C20  C21  N3   110.98  3.000
 O0A  C22  C21  N3   121.90  3.000
 O0A  H22  C22  H21  108.27  3.000
 O0A  H22  C22  H20  108.11  3.000
 O0A  H21  C22  H20  107.11  3.000
 O0A  H22  C22  C21  111.07  3.000
 O0A  H21  C22  C21  111.14  3.000
 O0A  H20  C22  C21  110.98  3.000
 O0A  N4   C23  C28  120.14  3.000
 O0A  N4   C23  C24  119.29  3.000
 O0A  C28  C23  C24  120.57  3.000
 O0A  H23  C24  C25  120.61  3.000
 O0A  H23  C24  C23  119.97  3.000
 O0A  C25  C24  C23  119.42  3.000
 O0A  H24  C25  C26  120.09  3.000
 O0A  H24  C25  C24  119.50  3.000
 O0A  C26  C25  C24  120.41  3.000
 O0A  H25  C26  C27  120.08  3.000
 O0A  H25  C26  C25  120.12  3.000
 O0A  C27  C26  C25  119.79  3.000
 O0A  H26  C27  C28  119.46  3.000
 O0A  H26  C27  C26  120.26  3.000
 O0A  C28  C27  C26  120.27  3.000
 O0A  H27  C28  C27  119.68  3.000
 O0A  H27  C28  C23  120.78  3.000
 O0A  C27  C28  C23  119.51  3.000
 O0A  C23  N4   C19  128.68  3.000
 O0A  C19  N4   N3   110.67  3.000
 O0A  C23  N4   N3   120.62  3.000
 O0A  O1   C10  N1   123.03  3.000
 O0A  N1   C10  C11  115.31  3.000
 O0A  O1   C10  C11  121.65  3.000
 O0A  H14  C1   H13  108.01  3.000
 O0A  H14  C1   H12  107.51  3.000
 O0A  H13  C1   H12  107.05  3.000
 O0A  H14  C1   C2   111.62  3.000
 O0A  H13  C1   C2   111.46  3.000
 O0A  H12  C1   C2   110.97  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
 O0A  CONST_01  C7   C2   C3   C4      0.00   0.0  0
 O0A  CONST_02  C7   C6   C5   C4      0.00   0.0  0
 O0A  CONST_03  C11  C17  C15  C14     0.00   0.0  0
 O0A  CONST_04  C11  C12  C13  C14     0.00   0.0  0
 O0A  CONST_05  C2   C3   C4   C5      0.00   0.0  0
 O0A  CONST_06  C2   C7   C6   C5      0.00   0.0  0
 O0A  CONST_07  C3   C2   C7   C6      0.00   0.0  0
 O0A  CONST_08  C3   C4   C5   C6      0.00   0.0  0
 O0A  CONST_09  C15  C17  C11  C12     0.00   0.0  0
 O0A  CONST_10  C15  C14  C13  C12     0.00   0.0  0
 O0A  CONST_11  C17  C11  C12  C13     0.00   0.0  0
 O0A  CONST_12  C17  C15  C14  C13     0.00   0.0  0
 O0A  CONST_15  C20  C19  N4   N3      0.00   0.0  0
 O0A  CONST_16  C19  C20  C21  N3      0.00   0.0  0
 O0A  CONST_17  C21  N3   N4   C19     0.00   0.0  0
 O0A  CONST_20  N4   N3   C21  C20     0.00   0.0  0
 O0A  CONST_21  C23  N4   C19  C20   180.00   0.0  0
 O0A  CONST_22  C23  N4   N3   C21   180.00   0.0  0
 O0A  CONST_23  N4   C19  C20  C21     0.00   0.0  0
 O0A  CONST_24  C26  C27  C28  C23     0.00   0.0  0
 O0A  CONST_25  C26  C25  C24  C23     0.00   0.0  0
 O0A  CONST_26  C27  C26  C25  C24     0.00   0.0  0
 O0A  CONST_27  C27  C28  C23  C24     0.00   0.0  0
 O0A  CONST_28  C28  C27  C26  C25     0.00   0.0  0
 O0A  CONST_29  C28  C23  C24  C25     0.00   0.0  0
 O0A  CONST_30  N4   C23  C24  C25   180.00   0.0  0
 O0A  CONST_31  N4   C23  C28  C27   180.00   0.0  0
 O0A  CONST_32  C8   C5   C6   C7    180.00   0.0  0
 O0A  CONST_33  C3   C4   C5   C8    180.00   0.0  0
 O0A  CONST_34  C23  N4   C19  N2      0.00   0.0  0
 O0A  CONST_35  C19  N2   C18  C9      0.00   0.0  0
 O0A  CONST_36  C1   C2   C3   C4    180.00   0.0  0
 O0A  CONST_37  C1   C2   C7   C6    180.00   0.0  0
 O0A  CONST_38  C16  C15  C17  C11   180.00   0.0  0
 O0A  CONST_39  C22  C21  C20  C8      0.00   0.0  0
 O0A  CONST_40  C15  C17  C11  C10   180.00   0.0  0
 O0A  CONST_41  C13  C12  C11  C10   180.00   0.0  0
 O0A  CONST_42  C16  C15  C14  C13   180.00   0.0  0
 O0A  CONST_43  C22  C21  C20  C19   180.00   0.0  0
 O0A  CONST_44  N4   N3   C21  C22   180.00   0.0  0
 O0A  CONST_45  O2   C18  N2   C19   180.00   0.0  0
 O0A  CONST_46  H3   C6   C5   C4    180.00   0.0  0
 O0A  CONST_47  H18  C17  C15  C14   180.00   0.0  0
 O0A  CONST_48  H7   C12  C13  C14   180.00   0.0  0
 O0A  CONST_49  H11  C3   C4   C5    180.00   0.0  0
 O0A  CONST_50  H4   C7   C6   C5    180.00   0.0  0
 O0A  CONST_51  H1   C4   C5   C6    180.00   0.0  0
 O0A  CONST_52  H8   C13  C12  C11   180.00   0.0  0
 O0A  CONST_53  H2   C14  C13  C12   180.00   0.0  0
 O0A  CONST_54  H26  C27  C28  C23   180.00   0.0  0
 O0A  CONST_55  H24  C25  C24  C23   180.00   0.0  0
 O0A  CONST_56  H25  C26  C25  C24   180.00   0.0  0
 O0A  CONST_57  H27  C28  C23  C24   180.00   0.0  0
 O0A  CONST_58  H23  C24  C25  C26   180.00   0.0  0
 O0A  CONST_59  H10  N2   C18  C9    180.00   0.0  0
 O0A  CONST_60  C9   N1   C10  C11   180.00   0.0  0
 O0A  CONST_61  O1   C10  N1   C9      0.00   0.0  0
 O0A  CONST_62  H9   N1   C10  C11     0.00   0.0  0
 O0A  Var_01    N4   C19  N2   C18  -170.53  30.0  1
 O0A  Var_02    O1   C10  C11  C12  -152.65  30.0  2
 O0A  Var_03    H15  C16  C15  C14    65.25  30.0  2
 O0A  Var_04    H12  C1   C2   C7    -76.15  30.0  2
 O0A  Var_05    H20  C22  C21  N3    119.51  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
 O0A  chir_01  C8  C20  C5  C9   positiv
 O0A  chir_02  C9  N1   C8  C18  negativ

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
 O0A  plan-1  C14  0.020
 O0A  plan-1  C11  0.020
 O0A  plan-1  C12  0.020
 O0A  plan-1  C13  0.020
 O0A  plan-1  C15  0.020
 O0A  plan-1  C16  0.020
 O0A  plan-1  C17  0.020
 O0A  plan-1  H7   0.020
 O0A  plan-1  H8   0.020
 O0A  plan-1  H18  0.020
 O0A  plan-1  C10  0.020
 O0A  plan-1  H2   0.020
 O0A  plan-2  C4   0.020
 O0A  plan-2  C5   0.020
 O0A  plan-2  C6   0.020
 O0A  plan-2  C7   0.020
 O0A  plan-2  C8   0.020
 O0A  plan-2  C3   0.020
 O0A  plan-2  C2   0.020
 O0A  plan-2  H1   0.020
 O0A  plan-2  H3   0.020
 O0A  plan-2  H4   0.020
 O0A  plan-2  H11  0.020
 O0A  plan-2  C1   0.020
 O0A  plan-3  C8   0.020
 O0A  plan-3  N2   0.020
 O0A  plan-3  N3   0.020
 O0A  plan-3  C19  0.020
 O0A  plan-3  C20  0.020
 O0A  plan-3  C21  0.020
 O0A  plan-3  C22  0.020
 O0A  plan-3  C23  0.020
 O0A  plan-3  N4   0.020
 O0A  plan-4  C23  0.020
 O0A  plan-4  C24  0.020
 O0A  plan-4  C25  0.020
 O0A  plan-4  C26  0.020
 O0A  plan-4  C27  0.020
 O0A  plan-4  C28  0.020
 O0A  plan-4  N4   0.020
 O0A  plan-4  H23  0.020
 O0A  plan-4  H24  0.020
 O0A  plan-4  H25  0.020
 O0A  plan-4  H26  0.020
 O0A  plan-4  H27  0.020
 O0A  plan-5  C11  0.020
 O0A  plan-5  C9   0.020
 O0A  plan-5  N1   0.020
 O0A  plan-5  O1   0.020
 O0A  plan-5  H9   0.020
 O0A  plan-5  C10  0.020
 O0A  plan-6  C9   0.020
 O0A  plan-6  N2   0.020
 O0A  plan-6  C18  0.020
 O0A  plan-6  C19  0.020
 O0A  plan-6  O2   0.020
 O0A  plan-6  H10  0.020

