# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 18:44:55 2020
#   Inital geometry file: a 158 line input string
#   Ligand name: N-methyl-N~2~-[5-(4-{[(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]methyl}phenyl)furan-2-carbonyl]-L-valinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)[C@@H](NC(=O)c1oc(cc1)c2ccc(CSC3=NC4=C(CCC4)C(=O)N3)cc2)C(C)C
#
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
 8OJ  8OJ  N-methyl-N~2~-[5-(4-{[(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]methyl}phenyl)furan-2-carbonyl]-L-valinamide  ligand  62  34  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8OJ
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
 8OJ  C1   C  CH3   0  -0.516    7.3975   3.6236   1.7149
 8OJ  N1   N  NH1   0  -0.619    7.4368   2.3663   1.0040
 8OJ  C2   C  C     0   0.557    6.4278   1.9395   0.2425
 8OJ  O3   O  O     0  -0.497    5.3818   2.5601   0.1001
 8OJ  C4   C  CH1   0  -0.179    6.6462   0.6078  -0.4705
 8OJ  C5   C  CH1   0  -0.232    6.7979   0.8231  -1.9862
 8OJ  C6   C  CH3   0  -0.671    7.9440   1.7857  -2.2850
 8OJ  C7   C  CH3   0  -0.657    7.0138  -0.5048  -2.7015
 8OJ  N8   N  NH1   0  -0.652    5.5228  -0.2423  -0.1489
 8OJ  C9   C  C     0   0.487    5.6404  -1.4799   0.3614
 8OJ  O10  O  O     0  -0.481    6.7047  -2.0493   0.5641
 8OJ  C11  C  CR5   0   0.231    4.3798  -2.1632   0.6835
 8OJ  C12  C  CR15  0  -0.305    4.1552  -3.4316   1.1170
 8OJ  C13  C  CR15  0  -0.373    2.7534  -3.5519   1.2784
 8OJ  C14  C  CR5   0   0.422    2.2183  -2.3426   0.9353
 8OJ  O15  O  O     0  -0.447    3.2059  -1.5040   0.5713
 8OJ  C16  C  CR6   0  -0.010    0.8582  -1.8337   0.9236
 8OJ  C17  C  CR16  0  -0.280    0.5856  -0.4804   0.7102
 8OJ  C18  C  CR16  0  -0.264   -0.7192  -0.0175   0.7304
 8OJ  C19  C  CR6   0   0.082   -1.7815  -0.8839   0.9672
 8OJ  C20  C  CR16  0  -0.259   -1.5103  -2.2351   1.1668
 8OJ  C21  C  CR16  0  -0.302   -0.2101  -2.7053   1.1479
 8OJ  C22  C  CH2   0  -0.623   -3.1909  -0.3769   0.9825
 8OJ  S23  S  S2    0   0.083   -3.8007  -0.4565  -0.7345
 8OJ  C24  C  CR6   0   0.346   -5.4170   0.1881  -0.5524
 8OJ  N25  N  N     0  -0.454   -5.8770   0.5301   0.6081
 8OJ  C26  C  CR56  0   0.248   -7.1467   1.0061   0.6116
 8OJ  C27  C  CR56  0  -0.148   -7.9370   1.1466  -0.4854
 8OJ  C28  C  CR6   0   0.521   -7.4333   0.7892  -1.7725
 8OJ  N29  N  NR16  0  -0.688   -6.1275   0.2928  -1.6988
 8OJ  C36  C  CH2   0  -0.477   -9.2710   1.7307  -0.1473
 8OJ  C37  C  CH2   0  -0.465   -9.3098   1.6042   1.3911
 8OJ  C38  C  CH2   0  -0.500   -7.8446   1.4842   1.8470
 8OJ  O39  O  O     0  -0.471   -8.0034   0.8733  -2.8489
 8OJ  H1   H  HCH3  0   0.241    7.2988   4.4677   1.0319
 8OJ  H2   H  HCH3  0   0.242    6.5697   3.6556   2.4230
 8OJ  H3   H  HCH3  0   0.253    8.3269   3.7339   2.2655
 8OJ  H4   H  HNH1  0   0.408    8.2629   1.7979   1.0848
 8OJ  H5   H  HCH1  0   0.269    7.5478   0.1178  -0.0981
 8OJ  H6   H  HCH1  0   0.233    5.8673   1.2695  -2.3531
 8OJ  H7   H  HCH3  0   0.223    8.8832   1.4294  -1.8557
 8OJ  H8   H  HCH3  0   0.240    8.0895   1.8750  -3.3619
 8OJ  H9   H  HCH3  0   0.237    7.7599   2.7899  -1.9018
 8OJ  H10  H  HCH3  0   0.233    6.1839  -1.1946  -2.5504
 8OJ  H11  H  HCH3  0   0.235    7.1092  -0.3413  -3.7757
 8OJ  H12  H  HCH3  0   0.220    7.9289  -0.9926  -2.3587
 8OJ  H13  H  HNH1  0   0.403    4.6048   0.1464  -0.3051
 8OJ  H14  H  HCR5  0   0.278    4.9008  -4.1875   1.3003
 8OJ  H15  H  HCR5  0   0.273    2.2169  -4.4219   1.6202
 8OJ  H16  H  HCR6  0   0.262    1.3877   0.2249   0.5392
 8OJ  H17  H  HCR6  0   0.265   -0.9087   1.0368   0.5696
 8OJ  H18  H  HCR6  0   0.265   -2.3238  -2.9284   1.3423
 8OJ  H19  H  HCR6  0   0.258   -0.0304  -3.7608   1.3060
 8OJ  H20  H  HCH2  0   0.309   -3.8350  -0.9879   1.6119
 8OJ  H21  H  HCH2  0   0.309   -3.2459   0.6563   1.3205
 8OJ  H22  H  HCH2  0   0.248   -9.3320   2.7749  -0.4694
 8OJ  H23  H  HCH2  0   0.243   -9.8233   2.4402   1.8631
 8OJ  H24  H  HCH2  0   0.260   -7.7092   0.8050   2.6899
 8OJ  H25  H  HNR6  0   0.430   -5.7029   0.0172  -2.5769
 8OJ  H26  H  HCH2  0   0.250  -10.1003   1.2074  -0.6258
 8OJ  H27  H  HCH2  0   0.245   -9.8473   0.6955   1.6658
 8OJ  H28  H  HCH2  0   0.262   -7.4254   2.4502   2.1456

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
 8OJ  C13  C12  aromatic  1.416  0.020  1.416
 8OJ  C13  C14  aromatic  1.366  0.020  1.366
 8OJ  C12  C11  aromatic  1.359  0.020  1.359
 8OJ  C21  C20  aromatic  1.383  0.020  1.383
 8OJ  C21  C16  aromatic  1.397  0.020  1.397
 8OJ  C20  C19  aromatic  1.393  0.020  1.393
 8OJ  O10  C9   double    1.224  0.020  1.224
 8OJ  C14  C16  single    1.452  0.020  1.452
 8OJ  C14  O15  aromatic  1.346  0.020  1.346
 8OJ  C11  O15  aromatic  1.351  0.020  1.351
 8OJ  C11  C9   single    1.470  0.020  1.470
 8OJ  C16  C17  aromatic  1.397  0.020  1.397
 8OJ  C1   N1   single    1.445  0.020  1.445
 8OJ  C9   N8   single    1.344  0.020  1.344
 8OJ  O39  C28  double    1.221  0.020  1.221
 8OJ  N1   C2   single    1.334  0.020  1.334
 8OJ  S23  C24  single    1.750  0.020  1.750
 8OJ  S23  C22  single    1.824  0.020  1.824
 8OJ  N29  C28  single    1.399  0.020  1.399
 8OJ  N29  C24  single    1.353  0.020  1.353
 8OJ  C19  C22  single    1.498  0.020  1.498
 8OJ  C19  C18  aromatic  1.391  0.020  1.391
 8OJ  C28  C27  single    1.428  0.020  1.428
 8OJ  C24  N25  double    1.294  0.020  1.294
 8OJ  N8   C4   single    1.445  0.020  1.445
 8OJ  C17  C18  aromatic  1.385  0.020  1.385
 8OJ  C2   C4   single    1.526  0.020  1.526
 8OJ  C2   O3   double    1.225  0.020  1.225
 8OJ  C27  C26  double    1.359  0.020  1.359
 8OJ  C27  C36  single    1.495  0.020  1.495
 8OJ  N25  C26  single    1.356  0.020  1.356
 8OJ  C26  C38  single    1.497  0.020  1.497
 8OJ  C4   C5   single    1.538  0.020  1.538
 8OJ  C36  C37  single    1.544  0.020  1.544
 8OJ  C38  C37  single    1.539  0.020  1.539
 8OJ  C5   C6   single    1.526  0.020  1.526
 8OJ  C5   C7   single    1.524  0.020  1.524
 8OJ  C1   H1   single    0.970  0.020  1.090
 8OJ  C1   H2   single    0.970  0.020  1.090
 8OJ  C1   H3   single    0.970  0.020  1.090
 8OJ  N1   H4   single    0.860  0.020  1.020
 8OJ  C4   H5   single    0.970  0.020  1.090
 8OJ  C5   H6   single    0.970  0.020  1.090
 8OJ  C6   H7   single    0.970  0.020  1.090
 8OJ  C6   H8   single    0.970  0.020  1.090
 8OJ  C6   H9   single    0.970  0.020  1.090
 8OJ  C7   H10  single    0.970  0.020  1.090
 8OJ  C7   H11  single    0.970  0.020  1.090
 8OJ  C7   H12  single    0.970  0.020  1.090
 8OJ  N8   H13  single    0.860  0.020  1.020
 8OJ  C12  H14  single    0.930  0.020  1.080
 8OJ  C13  H15  single    0.930  0.020  1.080
 8OJ  C17  H16  single    0.930  0.020  1.080
 8OJ  C18  H17  single    0.930  0.020  1.080
 8OJ  C20  H18  single    0.930  0.020  1.080
 8OJ  C21  H19  single    0.930  0.020  1.080
 8OJ  C22  H20  single    0.970  0.020  1.090
 8OJ  C22  H21  single    0.970  0.020  1.090
 8OJ  C36  H22  single    0.970  0.020  1.090
 8OJ  C37  H23  single    0.970  0.020  1.090
 8OJ  C38  H24  single    0.970  0.020  1.090
 8OJ  N29  H25  single    0.860  0.020  1.020
 8OJ  C36  H26  single    0.970  0.020  1.090
 8OJ  C37  H27  single    0.970  0.020  1.090
 8OJ  C38  H28  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
 8OJ  H3   C1   H2   108.52  3.000
 8OJ  H3   C1   H1   108.45  3.000
 8OJ  H2   C1   H1   108.39  3.000
 8OJ  H3   C1   N1   108.34  3.000
 8OJ  H2   C1   N1   111.46  3.000
 8OJ  H1   C1   N1   111.59  3.000
 8OJ  H4   N1   C2   119.08  3.000
 8OJ  H4   N1   C1   118.33  3.000
 8OJ  C2   N1   C1   122.59  3.000
 8OJ  C4   C2   O3   120.67  3.000
 8OJ  O3   C2   N1   123.38  3.000
 8OJ  C4   C2   N1   115.94  3.000
 8OJ  H5   C4   N8   107.59  3.000
 8OJ  H5   C4   C5   108.51  3.000
 8OJ  N8   C4   C5   112.23  3.000
 8OJ  H5   C4   C2   110.52  3.000
 8OJ  C5   C4   C2   110.62  3.000
 8OJ  N8   C4   C2   107.34  3.000
 8OJ  H6   C5   C7   108.56  3.000
 8OJ  H6   C5   C6   108.38  3.000
 8OJ  C7   C5   C6   110.57  3.000
 8OJ  H6   C5   C4   107.66  3.000
 8OJ  C7   C5   C4   110.76  3.000
 8OJ  C6   C5   C4   110.81  3.000
 8OJ  H9   C6   H8   107.11  3.000
 8OJ  H9   C6   H7   107.90  3.000
 8OJ  H8   C6   H7   107.47  3.000
 8OJ  H9   C6   C5   112.65  3.000
 8OJ  H8   C6   C5   110.20  3.000
 8OJ  H7   C6   C5   111.28  3.000
 8OJ  H12  C7   H11  107.62  3.000
 8OJ  H12  C7   H10  108.17  3.000
 8OJ  H11  C7   H10  107.34  3.000
 8OJ  H12  C7   C5   111.14  3.000
 8OJ  H11  C7   C5   110.13  3.000
 8OJ  H10  C7   C5   112.26  3.000
 8OJ  H13  N8   C9   119.55  3.000
 8OJ  H13  N8   C4   116.51  3.000
 8OJ  C9   N8   C4   123.93  3.000
 8OJ  C11  C9   O10  119.56  3.000
 8OJ  C11  C9   N8   115.87  3.000
 8OJ  O10  C9   N8   124.57  3.000
 8OJ  O15  C11  C12  109.77  3.000
 8OJ  O15  C11  C9   120.02  3.000
 8OJ  C12  C11  C9   130.21  3.000
 8OJ  H14  C12  C13  127.30  3.000
 8OJ  H14  C12  C11  126.49  3.000
 8OJ  C13  C12  C11  106.22  3.000
 8OJ  H15  C13  C14  126.81  3.000
 8OJ  H15  C13  C12  126.69  3.000
 8OJ  C14  C13  C12  106.49  3.000
 8OJ  C16  C14  O15  117.82  3.000
 8OJ  O15  C14  C13  109.40  3.000
 8OJ  C16  C14  C13  132.77  3.000
 8OJ  C14  O15  C11  108.13  3.000
 8OJ  C21  C16  C17  118.67  3.000
 8OJ  C17  C16  C14  121.57  3.000
 8OJ  C21  C16  C14  119.76  3.000
 8OJ  H16  C17  C18  118.89  3.000
 8OJ  H16  C17  C16  120.74  3.000
 8OJ  C18  C17  C16  120.37  3.000
 8OJ  H17  C18  C19  119.86  3.000
 8OJ  H17  C18  C17  119.22  3.000
 8OJ  C19  C18  C17  120.92  3.000
 8OJ  C22  C19  C20  120.68  3.000
 8OJ  C22  C19  C18  120.63  3.000
 8OJ  C20  C19  C18  118.68  3.000
 8OJ  H18  C20  C21  119.39  3.000
 8OJ  H18  C20  C19  119.86  3.000
 8OJ  C21  C20  C19  120.74  3.000
 8OJ  H19  C21  C20  119.06  3.000
 8OJ  H19  C21  C16  120.33  3.000
 8OJ  C20  C21  C16  120.61  3.000
 8OJ  H21  C22  H20  108.87  3.000
 8OJ  H21  C22  S23  108.47  3.000
 8OJ  H20  C22  S23  108.79  3.000
 8OJ  H21  C22  C19  111.84  3.000
 8OJ  H20  C22  C19  111.89  3.000
 8OJ  S23  C22  C19  106.87  3.000
 8OJ  C24  S23  C22  101.24  3.000
 8OJ  N29  C24  N25  123.55  3.000
 8OJ  N25  C24  S23  121.26  3.000
 8OJ  N29  C24  S23  115.18  3.000
 8OJ  C26  N25  C24  115.33  3.000
 8OJ  C38  C26  C27  111.22  3.000
 8OJ  C38  C26  N25  123.41  3.000
 8OJ  C27  C26  N25  125.35  3.000
 8OJ  C36  C27  C28  128.06  3.000
 8OJ  C36  C27  C26  112.13  3.000
 8OJ  C28  C27  C26  119.77  3.000
 8OJ  O39  C28  N29  120.45  3.000
 8OJ  N29  C28  C27  111.76  3.000
 8OJ  O39  C28  C27  127.79  3.000
 8OJ  H25  N29  C28  116.22  3.000
 8OJ  H25  N29  C24  119.55  3.000
 8OJ  C28  N29  C24  124.22  3.000
 8OJ  H26  C36  H22  106.63  3.000
 8OJ  H26  C36  C37  112.25  3.000
 8OJ  H22  C36  C37  111.71  3.000
 8OJ  H26  C36  C27  113.06  3.000
 8OJ  H22  C36  C27  110.85  3.000
 8OJ  C37  C36  C27  102.45  3.000
 8OJ  H27  C37  H23  107.34  3.000
 8OJ  H27  C37  C38  109.24  3.000
 8OJ  H23  C37  C38  112.36  3.000
 8OJ  H27  C37  C36  109.36  3.000
 8OJ  H23  C37  C36  112.38  3.000
 8OJ  C38  C37  C36  106.12  3.000
 8OJ  H28  C38  H24  106.93  3.000
 8OJ  H28  C38  C37  112.13  3.000
 8OJ  H24  C38  C37  113.30  3.000
 8OJ  H28  C38  C26  109.17  3.000
 8OJ  H24  C38  C26  112.38  3.000
 8OJ  C37  C38  C26  102.96  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
 8OJ  CONST_01  C14  C13  C12  C11     0.00   0.0  0
 8OJ  CONST_02  C13  C14  O15  C11     0.00   0.0  0
 8OJ  CONST_03  C16  C14  O15  C11   180.00   0.0  0
 8OJ  CONST_04  C16  C14  C13  C12   180.00   0.0  0
 8OJ  CONST_05  O15  C14  C13  C12     0.00   0.0  0
 8OJ  CONST_06  C14  O15  C11  C12     0.00   0.0  0
 8OJ  CONST_07  O15  C11  C12  C13     0.00   0.0  0
 8OJ  CONST_08  C21  C16  C14  C13     0.00   0.0  0
 8OJ  CONST_09  C17  C16  C14  C13   180.00   0.0  0
 8OJ  CONST_10  C20  C21  C16  C14   180.00   0.0  0
 8OJ  CONST_11  C18  C17  C16  C14   180.00   0.0  0
 8OJ  CONST_12  C21  C16  C14  O15   180.00   0.0  0
 8OJ  CONST_13  C17  C16  C14  O15     0.00   0.0  0
 8OJ  CONST_14  C19  C20  C21  C16     0.00   0.0  0
 8OJ  CONST_15  C19  C18  C17  C16     0.00   0.0  0
 8OJ  CONST_16  C20  C21  C16  C17     0.00   0.0  0
 8OJ  CONST_17  C20  C19  C18  C17     0.00   0.0  0
 8OJ  CONST_18  C21  C20  C19  C18     0.00   0.0  0
 8OJ  CONST_19  C21  C16  C17  C18     0.00   0.0  0
 8OJ  CONST_20  C27  C28  N29  C24     0.00   0.0  0
 8OJ  CONST_21  C28  N29  C24  N25     0.00   0.0  0
 8OJ  CONST_22  N29  C24  N25  C26     0.00   0.0  0
 8OJ  CONST_23  C13  C12  C11  C9    180.00   0.0  0
 8OJ  CONST_24  C14  O15  C11  C9    180.00   0.0  0
 8OJ  CONST_25  C22  C19  C18  C17   180.00   0.0  0
 8OJ  CONST_26  C22  C19  C20  C21   180.00   0.0  0
 8OJ  CONST_27  C28  N29  C24  S23   180.00   0.0  0
 8OJ  CONST_28  C26  N25  C24  S23   180.00   0.0  0
 8OJ  CONST_29  O39  C28  N29  C24   180.00   0.0  0
 8OJ  CONST_30  H15  C13  C12  C11   180.00   0.0  0
 8OJ  CONST_31  H14  C12  C13  C14   180.00   0.0  0
 8OJ  CONST_32  H19  C21  C16  C14     0.00   0.0  0
 8OJ  CONST_33  H16  C17  C16  C14     0.00   0.0  0
 8OJ  CONST_34  H18  C20  C21  C16   180.00   0.0  0
 8OJ  CONST_35  H17  C18  C17  C16   180.00   0.0  0
 8OJ  CONST_36  H25  N29  C24  N25   180.00   0.0  0
 8OJ  CONST_37  C11  C9   N8   C4    180.00   0.0  0
 8OJ  CONST_38  H13  N8   C9   C11     0.00   0.0  0
 8OJ  CONST_39  C4   C2   N1   C1    180.00   0.0  0
 8OJ  CONST_40  O3   C2   N1   C1      0.00   0.0  0
 8OJ  CONST_41  O10  C9   N8   C4      0.00   0.0  0
 8OJ  CONST_42  H4   N1   C2   O3    180.00   0.0  0
 8OJ  Var_01    C37  C38  C26  N25  -167.59  30.0  1
 8OJ  Var_02    C37  C36  C27  C26   -13.60  30.0  1
 8OJ  Var_03    C36  C37  C38  C26   -21.71  30.0  1
 8OJ  Var_04    C38  C37  C36  C27    21.51  30.0  1
 8OJ  Var_05    C12  C11  C9   N8    174.90  30.0  2
 8OJ  Var_06    S23  C22  C19  C18    88.22  30.0  2
 8OJ  Var_07    N29  C24  S23  C22   178.15  30.0  3
 8OJ  Var_08    H1   C1   N1   C2    -61.27  30.0  3
 8OJ  Var_09    H7   C6   C5   C4     56.79  30.0  3
 8OJ  Var_10    H10  C7   C5   C4     59.85  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
 8OJ  chir_01  C4  N8  C2  C5  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
 8OJ  plan-1  C9   0.020
 8OJ  plan-1  C11  0.020
 8OJ  plan-1  C12  0.020
 8OJ  plan-1  C13  0.020
 8OJ  plan-1  C14  0.020
 8OJ  plan-1  O15  0.020
 8OJ  plan-1  C16  0.020
 8OJ  plan-1  H14  0.020
 8OJ  plan-1  H15  0.020
 8OJ  plan-2  C14  0.020
 8OJ  plan-2  C16  0.020
 8OJ  plan-2  C17  0.020
 8OJ  plan-2  C18  0.020
 8OJ  plan-2  C19  0.020
 8OJ  plan-2  C20  0.020
 8OJ  plan-2  C21  0.020
 8OJ  plan-2  C22  0.020
 8OJ  plan-2  H16  0.020
 8OJ  plan-2  H17  0.020
 8OJ  plan-2  H18  0.020
 8OJ  plan-2  H19  0.020
 8OJ  plan-3  C1   0.020
 8OJ  plan-3  N1   0.020
 8OJ  plan-3  C2   0.020
 8OJ  plan-3  O3   0.020
 8OJ  plan-3  C4   0.020
 8OJ  plan-3  H4   0.020
 8OJ  plan-4  C4   0.020
 8OJ  plan-4  N8   0.020
 8OJ  plan-4  C9   0.020
 8OJ  plan-4  O10  0.020
 8OJ  plan-4  C11  0.020
 8OJ  plan-4  H13  0.020
 8OJ  plan-5  S23  0.020
 8OJ  plan-5  C24  0.020
 8OJ  plan-5  N25  0.020
 8OJ  plan-5  C26  0.020
 8OJ  plan-5  C27  0.020
 8OJ  plan-5  C28  0.020
 8OJ  plan-5  N29  0.020
 8OJ  plan-5  C36  0.020
 8OJ  plan-5  C38  0.020
 8OJ  plan-5  O39  0.020
 8OJ  plan-5  H25  0.020

