# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 07:09:29 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: {cis-3-[(5R)-5-[(7-fluoro-1,1-dimethyl-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridine-6(5H)-carbonyl]cyclobutyl}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2[C@@H](N(CCc2n1)C(=O)[C@@H]3C[C@@H](C3)CC(O)=O)C(=O)Nc4cc(F)c5c(C=CC5(C)C)c4
#
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
 E3V  E3V  '{cis-3-[(5R)-5-[(7-fluoro-1,1-dimethyl-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridine-6(5H)-carbonyl]cyclobutyl}acetic acid'  ligand  66  37  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_E3V
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
 E3V  C4   C  CR16   0  -0.390   1.2529   4.8200  -0.7233
 E3V  C5   C  CR16   0  -0.153   0.9719   3.6120  -0.1343
 E3V  C6   C  CR66   0   0.019  -0.3362   3.1137  -0.1259
 E3V  C7   C  CR16   0  -0.264  -0.6472   1.8062   0.5684
 E3V  C10  C  C      0  -0.314  -2.8164   1.9281  -0.6504
 E3V  C21  C  CH2    0  -0.595  -4.8628  -3.4580   0.5971
 E3V  C22  C  C      0   0.413  -5.4356  -4.0114  -0.7187
 E3V  C26  C  C      0   0.547   0.2193   0.6862  -0.0310
 E3V  C30  C  CR16   0  -0.455   3.3311  -0.6738   1.3910
 E3V  C40  C  CR16   0  -0.512   2.4706  -1.1846  -0.8140
 E3V  C31  C  CR56   0   0.133   4.3758  -1.5497   1.1620
 E3V  C37  C  CR56   0  -0.111   4.4985  -2.2573  -0.0399
 E3V  C29  C  CR6    0   0.406   2.3688  -0.4899   0.3918
 E3V  C38  C  CR6    0   0.550   3.5378  -2.0524  -0.9962
 E3V  C12  C  CR66   0   0.199  -1.3131   3.8941  -0.7194
 E3V  C3   C  CR6    0   0.518   0.1846   5.5202  -1.2984
 E3V  C32  C  CR15   0  -0.278   5.5004  -1.9274   2.0142
 E3V  C11  C  C      0  -0.508  -2.7357   3.4381  -0.7234
 E3V  C33  C  CR15   0  -0.186   6.2629  -2.8139   1.3650
 E3V  C18  C  CH2    0  -0.407  -4.2487  -1.3223   1.9806
 E3V  C25  C  CH2    0  -0.399  -4.0975  -1.0601  -0.1477
 E3V  C16  C  CH1    0  -0.449  -3.8186  -0.1553   1.0805
 E3V  C19  C  CH1    0  -0.206  -4.9502  -1.9601   0.7630
 E3V  C34  C  CR5    0  -0.197   5.7269  -3.1322  -0.0099
 E3V  C35  C  CH3    0  -0.630   5.3800  -4.6219  -0.1232
 E3V  C36  C  CH3    0  -0.629   6.7452  -2.7389  -1.0878
 E3V  C1   C  CH3    0  -0.416  -0.6072   7.4118  -2.4717
 E3V  N13  N  N      0  -0.488  -1.0482   5.0716  -1.2928
 E3V  N9   N  NR6    0  -0.482  -2.0421   1.4306   0.4739
 E3V  N28  N  NH1    0  -0.747   1.3437   0.4191   0.6730
 E3V  O15  O  O      0  -0.490  -1.6243  -0.1350   2.0204
 E3V  O27  O  O      0  -0.444  -0.0992   0.1406  -1.0682
 E3V  O24  O  OC    -1  -0.634  -5.3885  -5.2521  -0.8589
 E3V  O23  O  O      0  -0.601  -5.8958  -3.1936  -1.5399
 E3V  O2   O  O2     0  -0.472   0.4605   6.6926  -1.8707
 E3V  F39  F  F      0  -0.312   3.6129  -2.7094  -2.1672
 E3V  H1   H  HCR6   0   0.274   2.2571   5.2203  -0.7413
 E3V  H2   H  HCR6   0   0.266   1.7797   3.0574   0.3276
 E3V  H3   H  HCR6   0   0.309  -0.3997   1.9293   1.6270
 E3V  H4   H  H      0   0.278  -3.8545   1.6332  -0.5342
 E3V  H5   H  H      0   0.253  -2.4578   1.4838  -1.5825
 E3V  H6   H  HCH2   0   0.225  -5.3701  -3.9517   1.4345
 E3V  H7   H  HCH2   0   0.215  -3.8142  -3.7720   0.6777
 E3V  H8   H  HCR6   0   0.269   3.2565  -0.1355   2.3287
 E3V  H9   H  HCR6   0   0.297   1.7469  -1.0635  -1.6034
 E3V  H10  H  HCR5   0   0.256   5.6702  -1.5391   3.0089
 E3V  H11  H  H      0   0.264  -3.2343   3.7916  -1.6266
 E3V  H12  H  H      0   0.267  -3.2651   3.8798   0.1267
 E3V  H13  H  HCR5   0   0.263   7.1671  -3.2724   1.7435
 E3V  H14  H  HCH2   0   0.223  -3.3930  -1.9158   2.3067
 E3V  H15  H  HCH2   0   0.231  -4.8545  -1.0793   2.8542
 E3V  H16  H  HCH2   0   0.234  -4.5798  -0.6021  -1.0092
 E3V  H17  H  HCH2   0   0.222  -3.1897  -1.5668  -0.4858
 E3V  H18  H  HCH1   0   0.280  -4.5509   0.6550   1.1305
 E3V  H19  H  HCH1   0   0.218  -5.9921  -1.6321   0.7206
 E3V  H20  H  HCH3   0   0.236   4.6387  -4.9154   0.6205
 E3V  H21  H  HCH3   0   0.238   4.9833  -4.8531  -1.1118
 E3V  H22  H  HCH3   0   0.236   6.2719  -5.2317   0.0263
 E3V  H23  H  HCH3   0   0.235   7.6708  -3.3023  -0.9580
 E3V  H24  H  HCH3   0   0.237   6.3614  -2.9578  -2.0847
 E3V  H25  H  HCH3   0   0.236   6.9852  -1.6765  -1.0383
 E3V  H26  H  HCH3   0   0.246  -0.1648   8.3200  -2.8727
 E3V  H27  H  HCH3   0   0.230  -1.0692   6.8471  -3.2823
 E3V  H28  H  HCH3   0   0.229  -1.3781   7.6755  -1.7466
 E3V  H29  H  HNH1   0   0.422   1.4211   0.8743   1.5702
 E3V  C14  C  C      0   0.598  -2.4199   0.3741   1.2417

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
 E3V  C32  C33  double    1.337  0.020  1.337
 E3V  C32  C31  single    1.461  0.020  1.461
 E3V  C4   C5   aromatic  1.373  0.020  1.373
 E3V  C4   C3   aromatic  1.401  0.020  1.401
 E3V  O2   C1   single    1.421  0.020  1.421
 E3V  O2   C3   single    1.333  0.020  1.333
 E3V  C33  C34  single    1.510  0.020  1.510
 E3V  C5   C6   aromatic  1.400  0.020  1.400
 E3V  C3   N13  aromatic  1.312  0.020  1.312
 E3V  C31  C30  aromatic  1.382  0.020  1.382
 E3V  C31  C37  aromatic  1.400  0.020  1.400
 E3V  C30  C29  aromatic  1.399  0.020  1.399
 E3V  C34  C36  single    1.534  0.020  1.534
 E3V  C34  C37  single    1.508  0.020  1.508
 E3V  C34  C35  single    1.534  0.020  1.534
 E3V  N13  C12  aromatic  1.336  0.020  1.336
 E3V  C6   C12  aromatic  1.384  0.020  1.384
 E3V  C6   C7   single    1.513  0.020  1.513
 E3V  C37  C38  aromatic  1.371  0.020  1.371
 E3V  C29  N28  single    1.399  0.020  1.399
 E3V  C29  C40  aromatic  1.395  0.020  1.395
 E3V  N28  C26  single    1.353  0.020  1.353
 E3V  C12  C11  single    1.494  0.020  1.494
 E3V  C7   C26  single    1.538  0.020  1.538
 E3V  C7   N9   single    1.448  0.020  1.448
 E3V  C26  O27  double    1.214  0.020  1.214
 E3V  C38  C40  aromatic  1.388  0.020  1.388
 E3V  C38  F39  single    1.345  0.020  1.345
 E3V  N9   C10  single    1.453  0.020  1.453
 E3V  N9   C14  single    1.360  0.020  1.360
 E3V  C11  C10  single    1.514  0.020  1.514
 E3V  O15  C14  double    1.224  0.020  1.224
 E3V  C14  C16  single    1.504  0.020  1.504
 E3V  O23  C22  deloc     1.247  0.020  1.247
 E3V  C18  C16  single    1.535  0.020  1.535
 E3V  C18  C19  single    1.543  0.020  1.543
 E3V  C16  C25  single    1.551  0.020  1.551
 E3V  C22  O24  deloc     1.249  0.020  1.249
 E3V  C22  C21  single    1.538  0.020  1.538
 E3V  C25  C19  single    1.538  0.020  1.538
 E3V  C19  C21  single    1.510  0.020  1.510
 E3V  C4   H1   single    0.930  0.020  1.080
 E3V  C5   H2   single    0.930  0.020  1.080
 E3V  C7   H3   single    0.970  0.020  1.090
 E3V  C10  H4   single    0.970  0.020  1.090
 E3V  C10  H5   single    0.970  0.020  1.090
 E3V  C21  H6   single    0.970  0.020  1.090
 E3V  C21  H7   single    0.970  0.020  1.090
 E3V  C30  H8   single    0.930  0.020  1.080
 E3V  C40  H9   single    0.930  0.020  1.080
 E3V  C32  H10  single    0.930  0.020  1.080
 E3V  C11  H11  single    0.970  0.020  1.090
 E3V  C11  H12  single    0.970  0.020  1.090
 E3V  C33  H13  single    0.930  0.020  1.080
 E3V  C18  H14  single    0.970  0.020  1.090
 E3V  C18  H15  single    0.970  0.020  1.090
 E3V  C25  H16  single    0.970  0.020  1.090
 E3V  C25  H17  single    0.970  0.020  1.090
 E3V  C16  H18  single    0.970  0.020  1.090
 E3V  C19  H19  single    0.970  0.020  1.090
 E3V  C35  H20  single    0.970  0.020  1.090
 E3V  C35  H21  single    0.970  0.020  1.090
 E3V  C35  H22  single    0.970  0.020  1.090
 E3V  C36  H23  single    0.970  0.020  1.090
 E3V  C36  H24  single    0.970  0.020  1.090
 E3V  C36  H25  single    0.970  0.020  1.090
 E3V  C1   H26  single    0.970  0.020  1.090
 E3V  C1   H27  single    0.970  0.020  1.090
 E3V  C1   H28  single    0.970  0.020  1.090
 E3V  N28  H29  single    0.860  0.020  1.020

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
 E3V  H1   C4   C3   121.09  3.000
 E3V  H1   C4   C5   121.53  3.000
 E3V  C3   C4   C5   117.38  3.000
 E3V  H2   C5   C6   120.80  3.000
 E3V  H2   C5   C4   118.74  3.000
 E3V  C6   C5   C4   120.46  3.000
 E3V  C12  C6   C7   122.62  3.000
 E3V  C7   C6   C5   120.17  3.000
 E3V  C12  C6   C5   117.15  3.000
 E3V  H3   C7   N9   108.08  3.000
 E3V  H3   C7   C26  109.36  3.000
 E3V  N9   C7   C26  109.18  3.000
 E3V  H3   C7   C6   107.48  3.000
 E3V  N9   C7   C6   113.10  3.000
 E3V  C26  C7   C6   109.56  3.000
 E3V  H5   C10  H4   107.13  3.000
 E3V  H5   C10  N9   110.23  3.000
 E3V  H4   C10  N9   109.49  3.000
 E3V  H5   C10  C11  110.30  3.000
 E3V  H4   C10  C11  109.10  3.000
 E3V  N9   C10  C11  110.52  3.000
 E3V  H7   C21  H6   104.90  3.000
 E3V  H7   C21  C19  109.34  3.000
 E3V  H6   C21  C19  109.64  3.000
 E3V  H7   C21  C22  108.40  3.000
 E3V  H6   C21  C22  108.60  3.000
 E3V  C19  C21  C22  115.43  3.000
 E3V  O23  C22  O24  126.25  3.000
 E3V  O24  C22  C21  116.05  3.000
 E3V  O23  C22  C21  117.70  3.000
 E3V  O27  C26  N28  124.99  3.000
 E3V  O27  C26  C7   120.82  3.000
 E3V  N28  C26  C7   114.16  3.000
 E3V  H8   C30  C29  120.34  3.000
 E3V  H8   C30  C31  120.66  3.000
 E3V  C29  C30  C31  118.99  3.000
 E3V  H9   C40  C38  119.38  3.000
 E3V  H9   C40  C29  121.87  3.000
 E3V  C38  C40  C29  118.75  3.000
 E3V  C32  C31  C37  107.61  3.000
 E3V  C37  C31  C30  121.92  3.000
 E3V  C32  C31  C30  130.47  3.000
 E3V  C34  C37  C38  132.16  3.000
 E3V  C38  C37  C31  117.50  3.000
 E3V  C34  C37  C31  110.33  3.000
 E3V  N28  C29  C40  123.42  3.000
 E3V  C40  C29  C30  120.10  3.000
 E3V  N28  C29  C30  116.48  3.000
 E3V  F39  C38  C37  119.68  3.000
 E3V  F39  C38  C40  117.57  3.000
 E3V  C37  C38  C40  122.74  3.000
 E3V  N13  C12  C11  117.18  3.000
 E3V  C11  C12  C6   120.07  3.000
 E3V  N13  C12  C6   122.75  3.000
 E3V  O2   C3   N13  119.80  3.000
 E3V  N13  C3   C4   122.95  3.000
 E3V  O2   C3   C4   117.25  3.000
 E3V  H10  C32  C33  126.52  3.000
 E3V  H10  C32  C31  124.38  3.000
 E3V  C33  C32  C31  109.09  3.000
 E3V  H12  C11  H11  106.94  3.000
 E3V  H12  C11  C12  109.59  3.000
 E3V  H11  C11  C12  109.79  3.000
 E3V  H12  C11  C10  109.84  3.000
 E3V  H11  C11  C10  109.81  3.000
 E3V  C12  C11  C10  110.80  3.000
 E3V  H13  C33  C34  121.73  3.000
 E3V  H13  C33  C32  125.97  3.000
 E3V  C34  C33  C32  112.30  3.000
 E3V  H15  C18  H14  108.50  3.000
 E3V  H15  C18  C19  118.14  3.000
 E3V  H14  C18  C19  111.56  3.000
 E3V  H15  C18  C16  117.12  3.000
 E3V  H14  C18  C16  111.65  3.000
 E3V  C19  C18  C16   88.79  3.000
 E3V  H17  C25  H16  108.56  3.000
 E3V  H17  C25  C19  111.85  3.000
 E3V  H16  C25  C19  117.98  3.000
 E3V  H17  C25  C16  111.47  3.000
 E3V  H16  C25  C16  117.46  3.000
 E3V  C19  C25  C16   88.40  3.000
 E3V  H18  C16  C25  110.38  3.000
 E3V  H18  C16  C18  110.42  3.000
 E3V  C25  C16  C18   88.31  3.000
 E3V  H18  C16  C14  110.92  3.000
 E3V  C25  C16  C14  117.22  3.000
 E3V  C18  C16  C14  117.72  3.000
 E3V  H19  C19  C25  109.26  3.000
 E3V  H19  C19  C18  109.87  3.000
 E3V  C25  C19  C18   88.47  3.000
 E3V  H19  C19  C21  110.40  3.000
 E3V  C25  C19  C21  118.91  3.000
 E3V  C18  C19  C21  118.07  3.000
 E3V  C36  C34  C35  110.32  3.000
 E3V  C35  C34  C33  110.63  3.000
 E3V  C36  C34  C33  110.50  3.000
 E3V  C35  C34  C37  112.19  3.000
 E3V  C36  C34  C37  112.20  3.000
 E3V  C33  C34  C37  100.66  3.000
 E3V  H22  C35  H21  107.66  3.000
 E3V  H22  C35  H20  108.18  3.000
 E3V  H21  C35  H20  108.30  3.000
 E3V  H22  C35  C34  110.37  3.000
 E3V  H21  C35  C34  110.81  3.000
 E3V  H20  C35  C34  111.40  3.000
 E3V  H25  C36  H24  108.34  3.000
 E3V  H25  C36  H23  108.12  3.000
 E3V  H24  C36  H23  107.67  3.000
 E3V  H25  C36  C34  111.35  3.000
 E3V  H24  C36  C34  110.93  3.000
 E3V  H23  C36  C34  110.31  3.000
 E3V  H28  C1   H27  108.66  3.000
 E3V  H28  C1   H26  109.33  3.000
 E3V  H27  C1   H26  109.33  3.000
 E3V  H28  C1   O2   111.85  3.000
 E3V  H27  C1   O2   111.75  3.000
 E3V  H26  C1   O2   105.85  3.000
 E3V  C3   N13  C12  119.31  3.000
 E3V  C14  N9   C10  123.71  3.000
 E3V  C14  N9   C7   115.63  3.000
 E3V  C10  N9   C7   118.37  3.000
 E3V  H29  N28  C29  114.56  3.000
 E3V  H29  N28  C26  115.93  3.000
 E3V  C29  N28  C26  129.25  3.000
 E3V  C1   O2   C3   118.11  3.000
 E3V  O15  C14  N9   120.12  3.000
 E3V  O15  C14  C16  121.75  3.000
 E3V  N9   C14  C16  118.12  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
 E3V  CONST_01  C12  C6   C5   C4      0.00   0.0  0
 E3V  CONST_02  C12  N13  C3   C4      0.00   0.0  0
 E3V  CONST_03  N13  C3   C4   C5      0.00   0.0  0
 E3V  CONST_04  N13  C12  C6   C5      0.00   0.0  0
 E3V  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 E3V  CONST_06  C3   N13  C12  C6      0.00   0.0  0
 E3V  CONST_07  C38  C37  C31  C30     0.00   0.0  0
 E3V  CONST_08  C38  C40  C29  C30     0.00   0.0  0
 E3V  CONST_09  C31  C30  C29  C40     0.00   0.0  0
 E3V  CONST_10  C31  C37  C38  C40     0.00   0.0  0
 E3V  CONST_11  C29  C30  C31  C37     0.00   0.0  0
 E3V  CONST_12  C29  C40  C38  C37     0.00   0.0  0
 E3V  CONST_13  O2   C3   C4   C5    180.00   0.0  0
 E3V  CONST_14  N28  C29  C30  C31   180.00   0.0  0
 E3V  CONST_15  F39  C38  C37  C31   180.00   0.0  0
 E3V  CONST_16  F39  C38  C40  C29   180.00   0.0  0
 E3V  CONST_17  N28  C29  C40  C38   180.00   0.0  0
 E3V  CONST_18  O2   C3   N13  C12   180.00   0.0  0
 E3V  CONST_19  F39  C38  C37  C34     0.00   0.0  0
 E3V  CONST_20  C16  C14  N9   C7    180.00   0.0  0
 E3V  CONST_21  C16  C14  N9   C10     0.00   0.0  0
 E3V  CONST_22  H1   C4   C5   C6    180.00   0.0  0
 E3V  CONST_23  H2   C5   C6   C7      0.00   0.0  0
 E3V  CONST_24  H9   C40  C29  C30   180.00   0.0  0
 E3V  CONST_25  H8   C30  C29  C40   180.00   0.0  0
 E3V  CONST_26  C29  N28  C26  C7    180.00   0.0  0
 E3V  CONST_27  O15  C14  N9   C7      0.00   0.0  0
 E3V  CONST_28  O15  C14  N9   C10   180.00   0.0  0
 E3V  CONST_29  C30  C29  N28  C26   180.00   0.0  0
 E3V  CONST_30  C40  C29  N28  C26     0.00   0.0  0
 E3V  CONST_31  H29  N28  C29  C30     0.00   0.0  0
 E3V  CONST_32  O27  C26  N28  C29     0.00   0.0  0
 E3V  Var_01    C10  C11  C12  C6    -26.59  30.0  1
 E3V  Var_02    C11  C10  N9   C7    -54.93  30.0  1
 E3V  Var_03    N9   C10  C11  C12    52.80  30.0  1
 E3V  Var_04    N13  C3   O2   C1     -0.63  30.0  2
 E3V  Var_05    H23  C36  C34  C37   172.74  30.0  3
 E3V  Var_06    H20  C35  C34  C37   -52.75  30.0  3
 E3V  Var_07    O23  C22  C21  C19     1.27  30.0  2
 E3V  Var_08    H26  C1   O2   C3   -179.82  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
 E3V  chir_01  C7   C6   C26  N9   positiv
 E3V  chir_02  C16  C25  C18  C14  negativ
 E3V  chir_03  C19  C21  C25  C18  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
 E3V  plan-1  C30  0.020
 E3V  plan-1  C40  0.020
 E3V  plan-1  C31  0.020
 E3V  plan-1  C37  0.020
 E3V  plan-1  C29  0.020
 E3V  plan-1  C38  0.020
 E3V  plan-1  C32  0.020
 E3V  plan-1  C33  0.020
 E3V  plan-1  C34  0.020
 E3V  plan-1  C35  0.020
 E3V  plan-1  C36  0.020
 E3V  plan-1  N28  0.020
 E3V  plan-1  F39  0.020
 E3V  plan-1  H8   0.020
 E3V  plan-1  H9   0.020
 E3V  plan-1  H10  0.020
 E3V  plan-1  H13  0.020
 E3V  plan-2  C4   0.020
 E3V  plan-2  C5   0.020
 E3V  plan-2  C6   0.020
 E3V  plan-2  C7   0.020
 E3V  plan-2  C12  0.020
 E3V  plan-2  C3   0.020
 E3V  plan-2  C11  0.020
 E3V  plan-2  N13  0.020
 E3V  plan-2  O2   0.020
 E3V  plan-2  H1   0.020
 E3V  plan-2  H2   0.020
 E3V  plan-3  C7   0.020
 E3V  plan-3  C26  0.020
 E3V  plan-3  C29  0.020
 E3V  plan-3  N28  0.020
 E3V  plan-3  O27  0.020
 E3V  plan-3  H29  0.020
 E3V  plan-4  C7   0.020
 E3V  plan-4  C10  0.020
 E3V  plan-4  C16  0.020
 E3V  plan-4  N9   0.020
 E3V  plan-4  O15  0.020
 E3V  plan-4  C14  0.020
 E3V  plan-5  C21  0.020
 E3V  plan-5  C22  0.020
 E3V  plan-5  O24  0.020
 E3V  plan-5  O23  0.020

