# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 08:01:52 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: 6-benzyl-3-[(2R)-2-(3-fluoropyridin-2-yl)-6-methyl-3,4-dihydro-2H-1-benzopyran-7-yl]-4,6-dihydropyrido[4,3-d]pyrimidine-2,7(3H,8H)-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc2CC[C@@H](Oc2cc1N3CC4=CN(Cc5ccccc5)C(=O)CC4=NC3=O)c6ncccc6F
#
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
 8LS  8LS  6-benzyl-3-[(2R)-2-(3-fluoropyridin-2-yl)-6-methyl-3,4-dihydro-2H-1-benzopyran-7-yl]-4,6-dihydropyrido[4,3-d]pyrimidine-2,7(3H,8H)-dione  ligand  62  37  .  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_8LS
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
 8LS  C4   C  CR66  0   0.019  -3.3650   1.9045  -1.0077
 8LS  C5   C  C     0  -0.488  -4.8198   1.8352  -1.3767
 8LS  C6   C  C     0  -0.484  -5.5120   0.7307  -0.5936
 8LS  C7   C  CR16  0   0.006  -4.6797  -0.5410  -0.6656
 8LS  C10  C  CR16  0  -0.380  -1.3974   0.8847  -0.0549
 8LS  N12  N  NT    0  -0.600   0.7079   2.0530   0.0449
 8LS  C13  C  CH2   0  -0.290   1.6249   1.5887  -0.9862
 8LS  C15  C  C1    0   0.034   3.9025   0.5609  -0.9399
 8LS  C20  C  CR16  0  -0.240   5.7760  -3.7889   1.1018
 8LS  C21  C  CR16  0  -0.262   4.8778  -4.5702   0.3849
 8LS  C22  C  CR16  0  -0.240   4.3553  -4.0966  -0.8105
 8LS  C24  C  C     0   0.593   5.6337   1.0513   0.6435
 8LS  C26  C  CH2   0  -0.674   4.7506   2.1557   1.1679
 8LS  C2   C  CR6   0   0.090  -1.2648   3.1510  -0.8989
 8LS  C3   C  CR16  0  -0.383  -2.6072   3.0488  -1.2382
 8LS  O8   O  O     0  -0.489  -3.3803  -0.3461  -0.1252
 8LS  C9   C  CR66  0   0.363  -2.7415   0.8127  -0.4086
 8LS  C11  C  CR6   0   0.289  -0.6741   2.0393  -0.2929
 8LS  C14  C  C     0  -0.093   2.9811   1.3772  -0.3987
 8LS  N16  N  NT    0  -0.506   5.1737   0.3712  -0.4591
 8LS  C18  C  CR6   0   0.151   5.6199  -2.0523  -0.5683
 8LS  C19  C  CR16  0  -0.292   6.1445  -2.5381   0.6279
 8LS  C23  C  CR16  0  -0.313   4.7281  -2.8451  -1.2844
 8LS  O25  O  O     0  -0.442   6.7142   0.8179   1.1381
 8LS  C27  C  C     0   0.297   3.3067   2.1074   0.7886
 8LS  N28  N  N     0  -0.478   2.4544   2.7335   1.5166
 8LS  C29  C  C     0   0.582   1.0961   2.6695   1.1935
 8LS  O30  O  O     0  -0.483   0.2820   3.1435   1.9666
 8LS  C31  C  CR6   0   0.038  -5.3069  -1.6521   0.1346
 8LS  N32  N  N     0  -0.395  -5.2879  -1.5315   1.4564
 8LS  C33  C  CR16  0  -0.092  -5.8470  -2.4687   2.2057
 8LS  C34  C  CR16  0  -0.305  -6.4693  -3.5907   1.6751
 8LS  C35  C  CR16  0  -0.293  -6.5077  -3.7339   0.2994
 8LS  C36  C  CR6   0   0.469  -5.9174  -2.7447  -0.4612
 8LS  F37  F  F     0  -0.300  -5.9384  -2.8492  -1.7968
 8LS  H1   H  H     0   0.263  -5.3010   2.7954  -1.1829
 8LS  H2   H  H     0   0.257  -4.9234   1.6480  -2.4498
 8LS  H3   H  H     0   0.253  -5.6424   1.0193   0.4525
 8LS  H4   H  H     0   0.264  -6.5042   0.5330  -1.0017
 8LS  H5   H  HCR6  0   0.259  -4.5797  -0.8376  -1.7159
 8LS  H6   H  HCR6  0   0.261  -0.9165   0.0338   0.4124
 8LS  H7   H  HCH2  0   0.276   1.2357   0.6625  -1.4121
 8LS  H8   H  HCH2  0   0.265   1.6693   2.3214  -1.8013
 8LS  H9   H  H     0   0.312   3.6647  -0.0191  -1.8230
 8LS  H10  H  HCH2  0   0.296   5.8489  -0.6179  -2.1495
 8LS  H11  H  HCH2  0   0.297   7.0357  -0.4594  -0.8698
 8LS  H13  H  HCR6  0   0.259   4.5918  -5.5468   0.7533
 8LS  H14  H  HCR6  0   0.259   3.6603  -4.7016  -1.3778
 8LS  H15  H  HCH2  0   0.317   4.8701   2.2288   2.2481
 8LS  H16  H  HCH2  0   0.337   5.1608   3.0858   0.7511
 8LS  H20  H  HCR6  0   0.248  -3.0951   3.9004  -1.7006
 8LS  H21  H  HCR6  0   0.256   6.8475  -1.9356   1.1885
 8LS  H22  H  HCR6  0   0.258   4.3242  -2.4900  -2.2257
 8LS  H23  H  HCR6  0   0.270  -5.8022  -2.3233   3.2786
 8LS  H24  H  HCR6  0   0.283  -6.9140  -4.3331   2.3228
 8LS  H25  H  HCR6  0   0.300  -6.9779  -4.5863  -0.1731
 8LS  C17  C  CH2   0  -0.460   5.9907  -0.6819  -1.0705
 8LS  C1   C  CH3   0  -0.737  -0.4950   4.4139  -1.1515
 8LS  H12  H  HCR6  0   0.258   6.1946  -4.1559   2.0299
 8LS  H17  H  HCH3  0   0.248  -0.2159   4.9053  -0.2179
 8LS  H18  H  HCH3  0   0.243   0.4258   4.2317  -1.7075
 8LS  H19  H  HCH3  0   0.252  -1.0899   5.1203  -1.7285

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
 8LS  O25  C24  double    1.211  0.020  1.211
 8LS  C26  C24  single    1.508  0.020  1.508
 8LS  C26  C27  single    1.494  0.020  1.494
 8LS  C24  N16  single    1.375  0.020  1.375
 8LS  N28  C27  double    1.284  0.020  1.284
 8LS  N28  C29  single    1.398  0.020  1.398
 8LS  C20  C21  aromatic  1.390  0.020  1.390
 8LS  C20  C19  aromatic  1.387  0.020  1.387
 8LS  C21  C22  aromatic  1.388  0.020  1.388
 8LS  C27  C14  single    1.431  0.020  1.431
 8LS  C19  C18  aromatic  1.394  0.020  1.394
 8LS  O30  C29  double    1.219  0.020  1.219
 8LS  C22  C23  aromatic  1.389  0.020  1.389
 8LS  C29  N12  single    1.360  0.020  1.360
 8LS  C18  C23  aromatic  1.392  0.020  1.392
 8LS  C18  C17  single    1.506  0.020  1.506
 8LS  N16  C17  single    1.466  0.020  1.466
 8LS  N16  C15  single    1.372  0.020  1.372
 8LS  C14  C15  double    1.345  0.020  1.345
 8LS  C14  C13  single    1.493  0.020  1.493
 8LS  N12  C13  single    1.456  0.020  1.456
 8LS  N12  C11  single    1.423  0.020  1.423
 8LS  C11  C10  aromatic  1.383  0.020  1.383
 8LS  C11  C2   aromatic  1.397  0.020  1.397
 8LS  C10  C9   aromatic  1.392  0.020  1.392
 8LS  C33  N32  aromatic  1.324  0.020  1.324
 8LS  C33  C34  aromatic  1.388  0.020  1.388
 8LS  C1   C2   single    1.500  0.020  1.500
 8LS  C2   C3   aromatic  1.388  0.020  1.388
 8LS  N32  C31  aromatic  1.327  0.020  1.327
 8LS  C9   O8   single    1.353  0.020  1.353
 8LS  C9   C4   aromatic  1.393  0.020  1.393
 8LS  O8   C7   single    1.421  0.020  1.421
 8LS  C34  C35  aromatic  1.384  0.020  1.384
 8LS  C3   C4   aromatic  1.392  0.020  1.392
 8LS  C4   C5   single    1.502  0.020  1.502
 8LS  C31  C7   single    1.506  0.020  1.506
 8LS  C31  C36  aromatic  1.386  0.020  1.386
 8LS  C6   C7   single    1.522  0.020  1.522
 8LS  C6   C5   single    1.521  0.020  1.521
 8LS  C35  C36  aromatic  1.380  0.020  1.380
 8LS  C36  F37  single    1.340  0.020  1.340
 8LS  C5   H1   single    0.970  0.020  1.090
 8LS  C5   H2   single    0.970  0.020  1.090
 8LS  C6   H3   single    0.970  0.020  1.090
 8LS  C6   H4   single    0.970  0.020  1.090
 8LS  C7   H5   single    0.970  0.020  1.090
 8LS  C10  H6   single    0.930  0.020  1.080
 8LS  C13  H7   single    0.970  0.020  1.090
 8LS  C13  H8   single    0.970  0.020  1.090
 8LS  C15  H9   single    0.930  0.020  1.080
 8LS  C17  H10  single    0.970  0.020  1.090
 8LS  C17  H11  single    0.970  0.020  1.090
 8LS  C20  H12  single    0.930  0.020  1.080
 8LS  C21  H13  single    0.930  0.020  1.080
 8LS  C22  H14  single    0.930  0.020  1.080
 8LS  C26  H15  single    0.970  0.020  1.090
 8LS  C26  H16  single    0.970  0.020  1.090
 8LS  C1   H17  single    0.970  0.020  1.090
 8LS  C1   H18  single    0.970  0.020  1.090
 8LS  C1   H19  single    0.970  0.020  1.090
 8LS  C3   H20  single    0.930  0.020  1.080
 8LS  C19  H21  single    0.930  0.020  1.080
 8LS  C23  H22  single    0.930  0.020  1.080
 8LS  C33  H23  single    0.930  0.020  1.080
 8LS  C34  H24  single    0.930  0.020  1.080
 8LS  C35  H25  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
 8LS  C9   C4   C3   118.17  3.000
 8LS  C3   C4   C5   121.63  3.000
 8LS  C9   C4   C5   120.20  3.000
 8LS  H2   C5   H1   106.43  3.000
 8LS  H2   C5   C6   109.74  3.000
 8LS  H1   C5   C6   110.30  3.000
 8LS  H2   C5   C4   109.90  3.000
 8LS  H1   C5   C4   110.05  3.000
 8LS  C6   C5   C4   110.35  3.000
 8LS  H4   C6   H3   107.30  3.000
 8LS  H4   C6   C7   109.17  3.000
 8LS  H3   C6   C7   109.35  3.000
 8LS  H4   C6   C5   110.67  3.000
 8LS  H3   C6   C5   110.82  3.000
 8LS  C7   C6   C5   109.50  3.000
 8LS  H5   C7   C31  110.34  3.000
 8LS  H5   C7   O8   108.55  3.000
 8LS  C31  C7   O8   106.26  3.000
 8LS  H5   C7   C6   108.76  3.000
 8LS  C31  C7   C6   111.33  3.000
 8LS  O8   C7   C6   111.57  3.000
 8LS  H6   C10  C11  119.85  3.000
 8LS  H6   C10  C9   119.85  3.000
 8LS  C11  C10  C9   120.30  3.000
 8LS  C29  N12  C11  118.82  3.000
 8LS  C11  N12  C13  116.14  3.000
 8LS  C29  N12  C13  124.25  3.000
 8LS  H8   C13  H7   106.94  3.000
 8LS  H8   C13  C14  110.50  3.000
 8LS  H7   C13  C14  110.94  3.000
 8LS  H8   C13  N12  109.80  3.000
 8LS  H7   C13  N12  108.82  3.000
 8LS  C14  C13  N12  109.80  3.000
 8LS  H9   C15  N16  114.52  3.000
 8LS  H9   C15  C14  120.19  3.000
 8LS  N16  C15  C14  125.29  3.000
 8LS  H12  C20  C19  119.73  3.000
 8LS  H12  C20  C21  120.12  3.000
 8LS  C19  C20  C21  120.15  3.000
 8LS  H13  C21  C22  120.10  3.000
 8LS  H13  C21  C20  120.17  3.000
 8LS  C22  C21  C20  119.72  3.000
 8LS  H14  C22  C23  119.81  3.000
 8LS  H14  C22  C21  120.17  3.000
 8LS  C23  C22  C21  120.02  3.000
 8LS  O25  C24  N16  122.06  3.000
 8LS  N16  C24  C26  116.44  3.000
 8LS  O25  C24  C26  121.44  3.000
 8LS  H16  C26  H15  106.17  3.000
 8LS  H16  C26  C27  106.97  3.000
 8LS  H15  C26  C27  111.10  3.000
 8LS  H16  C26  C24  105.63  3.000
 8LS  H15  C26  C24  109.25  3.000
 8LS  C27  C26  C24  117.00  3.000
 8LS  C11  C2   C3   117.14  3.000
 8LS  C3   C2   C1   121.12  3.000
 8LS  C11  C2   C1   121.72  3.000
 8LS  H20  C3   C2   118.76  3.000
 8LS  H20  C3   C4   118.11  3.000
 8LS  C2   C3   C4   123.13  3.000
 8LS  C9   O8   C7   118.00  3.000
 8LS  O8   C9   C10  116.55  3.000
 8LS  O8   C9   C4   123.37  3.000
 8LS  C10  C9   C4   120.08  3.000
 8LS  C2   C11  N12  120.40  3.000
 8LS  C2   C11  C10  121.18  3.000
 8LS  N12  C11  C10  118.37  3.000
 8LS  C27  C14  C15  119.19  3.000
 8LS  C15  C14  C13  123.37  3.000
 8LS  C27  C14  C13  117.43  3.000
 8LS  C24  N16  C17  120.21  3.000
 8LS  C17  N16  C15  117.99  3.000
 8LS  C24  N16  C15  121.50  3.000
 8LS  C23  C18  C19  118.97  3.000
 8LS  C23  C18  C17  120.30  3.000
 8LS  C19  C18  C17  120.72  3.000
 8LS  H21  C19  C18  119.67  3.000
 8LS  H21  C19  C20  119.83  3.000
 8LS  C18  C19  C20  120.50  3.000
 8LS  H22  C23  C18  119.93  3.000
 8LS  H22  C23  C22  119.43  3.000
 8LS  C18  C23  C22  120.64  3.000
 8LS  N28  C27  C14  124.62  3.000
 8LS  C14  C27  C26  116.55  3.000
 8LS  N28  C27  C26  118.81  3.000
 8LS  C29  N28  C27  119.45  3.000
 8LS  O30  C29  N28  118.99  3.000
 8LS  O30  C29  N12  121.43  3.000
 8LS  N28  C29  N12  119.56  3.000
 8LS  C36  C31  N32  120.40  3.000
 8LS  C36  C31  C7   122.44  3.000
 8LS  N32  C31  C7   117.13  3.000
 8LS  C33  N32  C31  119.55  3.000
 8LS  H23  C33  C34  120.35  3.000
 8LS  H23  C33  N32  116.61  3.000
 8LS  C34  C33  N32  123.03  3.000
 8LS  H24  C34  C35  120.88  3.000
 8LS  H24  C34  C33  120.69  3.000
 8LS  C35  C34  C33  118.43  3.000
 8LS  H25  C35  C36  120.65  3.000
 8LS  H25  C35  C34  121.85  3.000
 8LS  C36  C35  C34  117.50  3.000
 8LS  F37  C36  C35  119.12  3.000
 8LS  F37  C36  C31  119.79  3.000
 8LS  C35  C36  C31  121.09  3.000
 8LS  H11  C17  H10  107.21  3.000
 8LS  H11  C17  C18  111.18  3.000
 8LS  H10  C17  C18  110.57  3.000
 8LS  H11  C17  N16  108.16  3.000
 8LS  H10  C17  N16  107.34  3.000
 8LS  C18  C17  N16  112.17  3.000
 8LS  H19  C1   H18  107.42  3.000
 8LS  H19  C1   H17  107.51  3.000
 8LS  H18  C1   H17  107.18  3.000
 8LS  H19  C1   C2   110.79  3.000
 8LS  H18  C1   C2   112.22  3.000
 8LS  H17  C1   C2   111.49  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
 8LS  CONST_01  C11  C10  C9   C4      0.00   0.0  0
 8LS  CONST_02  C11  C2   C3   C4      0.00   0.0  0
 8LS  CONST_03  C3   C2   C11  C10     0.00   0.0  0
 8LS  CONST_04  C3   C4   C9   C10     0.00   0.0  0
 8LS  CONST_05  C23  C22  C21  C20     0.00   0.0  0
 8LS  CONST_06  C23  C18  C19  C20     0.00   0.0  0
 8LS  CONST_07  C18  C19  C20  C21     0.00   0.0  0
 8LS  CONST_08  C18  C23  C22  C21     0.00   0.0  0
 8LS  CONST_09  C19  C20  C21  C22     0.00   0.0  0
 8LS  CONST_10  C19  C18  C23  C22     0.00   0.0  0
 8LS  CONST_11  C9   C10  C11  C2      0.00   0.0  0
 8LS  CONST_12  C9   C4   C3   C2      0.00   0.0  0
 8LS  CONST_13  C34  C33  N32  C31     0.00   0.0  0
 8LS  CONST_14  C34  C35  C36  C31     0.00   0.0  0
 8LS  CONST_15  C35  C34  C33  N32     0.00   0.0  0
 8LS  CONST_16  C35  C36  C31  N32     0.00   0.0  0
 8LS  CONST_17  C36  C31  N32  C33     0.00   0.0  0
 8LS  CONST_18  C36  C35  C34  C33     0.00   0.0  0
 8LS  CONST_19  C33  N32  C31  C7    180.00   0.0  0
 8LS  CONST_20  C35  C36  C31  C7    180.00   0.0  0
 8LS  CONST_21  C9   C10  C11  N12   180.00   0.0  0
 8LS  CONST_22  C3   C2   C11  N12   180.00   0.0  0
 8LS  CONST_23  C27  N28  C29  N12     0.00   0.0  0
 8LS  CONST_24  N28  C29  N12  C13     0.00   0.0  0
 8LS  CONST_25  C26  C24  N16  C15     0.00   0.0  0
 8LS  CONST_26  N28  C29  N12  C11   180.00   0.0  0
 8LS  CONST_27  C1   C2   C3   C4    180.00   0.0  0
 8LS  CONST_28  F37  C36  C31  C7      0.00   0.0  0
 8LS  CONST_29  C1   C2   C11  C10   180.00   0.0  0
 8LS  CONST_30  C1   C2   C11  N12     0.00   0.0  0
 8LS  CONST_31  C20  C19  C18  C17   180.00   0.0  0
 8LS  CONST_32  C22  C23  C18  C17   180.00   0.0  0
 8LS  CONST_33  F37  C36  C31  N32   180.00   0.0  0
 8LS  CONST_34  F37  C36  C35  C34   180.00   0.0  0
 8LS  CONST_35  O30  C29  N12  C13   180.00   0.0  0
 8LS  CONST_36  O25  C24  N16  C15   180.00   0.0  0
 8LS  CONST_37  C26  C24  N16  C17   180.00   0.0  0
 8LS  CONST_38  O30  C29  N12  C11     0.00   0.0  0
 8LS  CONST_39  O30  C29  N28  C27   180.00   0.0  0
 8LS  CONST_40  H6   C10  C9   C4    180.00   0.0  0
 8LS  CONST_41  H20  C3   C4   C5      0.00   0.0  0
 8LS  CONST_42  H14  C22  C21  C20   180.00   0.0  0
 8LS  CONST_43  H21  C19  C20  C21   180.00   0.0  0
 8LS  CONST_44  H22  C23  C22  C21   180.00   0.0  0
 8LS  CONST_45  H12  C20  C21  C22   180.00   0.0  0
 8LS  CONST_46  H13  C21  C20  C19   180.00   0.0  0
 8LS  CONST_47  H23  C33  N32  C31   180.00   0.0  0
 8LS  CONST_48  H25  C35  C36  C31   180.00   0.0  0
 8LS  CONST_49  H24  C34  C33  N32   180.00   0.0  0
 8LS  CONST_50  O25  C24  N16  C17     0.00   0.0  0
 8LS  Var_01    C7   C6   C5   C4    -47.64  30.0  1
 8LS  Var_02    C9   C4   C5   C6     19.87  30.0  1
 8LS  Var_03    C10  C9   O8   C7   -169.75  30.0  1
 8LS  Var_04    C29  N12  C11  C10  -101.47  30.0  2
 8LS  Var_05    C27  C14  C13  N12   -24.00  30.0  1
 8LS  Var_06    C26  C27  C14  C13  -165.16  30.0  1
 8LS  Var_07    N16  C15  C14  C13   177.72  30.0  1
 8LS  Var_08    C14  C15  N16  C24    -1.48  30.0  1
 8LS  Var_09    C14  C13  N12  C11  -167.67  30.0  1
 8LS  Var_10    C27  C26  C24  N16    20.90  30.0  1
 8LS  Var_11    C18  C17  N16  C15   -78.54  30.0  3
 8LS  Var_12    C19  C18  C17  N16   -83.47  30.0  2
 8LS  Var_13    H17  C1   C2   C3    112.14  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
 8LS  chir_01  C7  O8  C31  C6  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
 8LS  plan-1  C20  0.020
 8LS  plan-1  C21  0.020
 8LS  plan-1  C22  0.020
 8LS  plan-1  C18  0.020
 8LS  plan-1  C19  0.020
 8LS  plan-1  C23  0.020
 8LS  plan-1  H13  0.020
 8LS  plan-1  H14  0.020
 8LS  plan-1  H21  0.020
 8LS  plan-1  H22  0.020
 8LS  plan-1  C17  0.020
 8LS  plan-1  H12  0.020
 8LS  plan-2  C7   0.020
 8LS  plan-2  C31  0.020
 8LS  plan-2  N32  0.020
 8LS  plan-2  C33  0.020
 8LS  plan-2  C34  0.020
 8LS  plan-2  C35  0.020
 8LS  plan-2  C36  0.020
 8LS  plan-2  F37  0.020
 8LS  plan-2  H23  0.020
 8LS  plan-2  H24  0.020
 8LS  plan-2  H25  0.020
 8LS  plan-3  C4   0.020
 8LS  plan-3  C5   0.020
 8LS  plan-3  C10  0.020
 8LS  plan-3  N12  0.020
 8LS  plan-3  C2   0.020
 8LS  plan-3  C3   0.020
 8LS  plan-3  O8   0.020
 8LS  plan-3  C9   0.020
 8LS  plan-3  C11  0.020
 8LS  plan-3  H6   0.020
 8LS  plan-3  H20  0.020
 8LS  plan-3  C1   0.020
 8LS  plan-4  N12  0.020
 8LS  plan-4  C13  0.020
 8LS  plan-4  C11  0.020
 8LS  plan-4  C27  0.020
 8LS  plan-4  N28  0.020
 8LS  plan-4  C29  0.020
 8LS  plan-4  O30  0.020
 8LS  plan-5  C15  0.020
 8LS  plan-5  C24  0.020
 8LS  plan-5  C26  0.020
 8LS  plan-5  N16  0.020
 8LS  plan-5  O25  0.020
 8LS  plan-5  C17  0.020

