# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 18:22:39 2021
#   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  67  37  .  2022-07-24  2023-02-16
;
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  -0.376  19.7069  79.8738   0.4644
 E3V  C5   C  CR16  0  -0.206  20.7461  79.2945   1.1537
 E3V  C6   C  CR6   0  -0.020  20.9720  79.6340   2.4885
 E3V  C7   C  CH1   0  -0.251  22.0388  78.9338   3.2884
 E3V  C10  C  CH2   0  -0.299  21.9143  81.0081   4.7004
 E3V  C21  C  CH2   0  -0.533  27.3125  81.0468   7.0013
 E3V  C22  C  C     0   0.523  27.9294  80.4030   5.7908
 E3V  C26  C  C     0   0.504  21.4260  77.6043   3.7581
 E3V  C30  C  CR16  0  -0.518  21.9456  74.3127   2.1923
 E3V  C40  C  CR16  0  -0.506  20.3467  74.7779   3.9504
 E3V  C31  C  CR56  0   0.182  21.5646  72.9844   2.2264
 E3V  C37  C  CR56  0  -0.135  20.5807  72.5196   3.1077
 E3V  C29  C  CR6   0   0.355  21.3304  75.2187   3.0640
 E3V  C38  C  CR6   0   0.507  19.9983  73.4353   3.9459
 E3V  C12  C  CR6   0   0.179  20.1356  80.5731   3.0649
 E3V  C3   C  CR6   0   0.469  18.9087  80.7953   1.1551
 E3V  C32  C  CR15  0  -0.175  22.0339  71.8428   1.4452
 E3V  C11  C  CH2   0  -0.510  20.4129  81.0063   4.4673
 E3V  C33  C  CR15  0  -0.251  21.3720  70.7465   1.8314
 E3V  C18  C  C     0  -0.434  24.8391  81.1841   6.0219
 E3V  C25  C  C     0  -0.424  25.2787  79.3231   7.0202
 E3V  C16  C  C     0  -0.429  24.0329  79.8994   6.3316
 E3V  C19  C  C     0  -0.294  25.8180  80.7624   7.1316
 E3V  C34  C  CR5   0  -0.182  20.3719  71.0364   2.9238
 E3V  C35  C  CH3   0  -0.640  20.7100  70.2386   4.1890
 E3V  C36  C  CH3   0  -0.625  18.9509  70.7078   2.4495
 E3V  C1   C  CH3   0  -0.449  17.0738  82.2827   1.1589
 E3V  N13  N  N     0  -0.385  19.1253  81.1422   2.4046
 E3V  N9   N  NT    0  -0.431  22.4818  79.6951   4.4402
 E3V  N28  N  NH1   0  -0.689  21.7493  76.5485   2.9746
 E3V  O15  O  O     0  -0.569  23.8637  77.9991   4.8957
 E3V  O27  O  O     0  -0.295  20.6615  77.5687   4.6999
 E3V  O24  O  OH1   0  -0.660  28.5664  79.2722   6.0831
 E3V  O23  O  O     0  -0.387  27.8397  80.8291   4.6645
 E3V  O2   O  O2    0  -0.437  17.8931  81.3371   0.4852
 E3V  F39  F  F     0  -0.278  19.0503  73.0388   4.8115
 E3V  H1   H  HCR6  0   0.253  19.5087  79.6331  -0.5710
 E3V  H2   H  HCR6  0   0.253  21.3868  78.5798   0.6508
 E3V  H3   H  HCH1  0   0.291  22.8910  78.7398   2.6274
 E3V  H4   H  HCH2  0   0.263  22.1168  81.2952   5.7289
 E3V  H5   H  HCH2  0   0.269  22.3834  81.7601   4.0587
 E3V  H6   H  HCH2  0   0.261  27.8197  80.7070   7.9052
 E3V  H7   H  HCH2  0   0.309  27.4592  82.1261   6.9241
 E3V  H8   H  HCR6  0   0.239  22.7093  74.6521   1.5024
 E3V  H9   H  HCR6  0   0.285  19.8569  75.4512   4.6354
 E3V  H10  H  HCR5  0   0.269  22.7972  71.8978   0.6814
 E3V  H11  H  HCH2  0   0.272  20.0174  82.0090   4.6311
 E3V  H12  H  HCH2  0   0.236  19.9245  80.3380   5.1814
 E3V  H13  H  HCR5  0   0.246  21.5091  69.7499   1.4324
 E3V  H14  H  H     0   0.233  25.2847  81.1499   5.0266
 E3V  H15  H  H     0   0.274  24.3309  82.1403   6.1424
 E3V  H16  H  H     0   0.270  25.1277  78.7694   7.9460
 E3V  H17  H  H     0   0.236  25.8612  78.7021   6.3389
 E3V  H18  H  H     0   0.290  23.2522  80.1044   7.0698
 E3V  H19  H  H     0   0.286  25.4901  81.2007   8.0770
 E3V  H20  H  HCH3  0   0.273  20.0007  70.4551   4.9880
 E3V  H21  H  HCH3  0   0.218  20.6630  69.1678   3.9860
 E3V  H22  H  HCH3  0   0.214  21.7127  70.4703   4.5492
 E3V  H23  H  HCH3  0   0.237  18.2201  70.9232   3.2292
 E3V  H24  H  HCH3  0   0.208  18.6838  71.2836   1.5628
 E3V  H25  H  HCH3  0   0.272  18.8678  69.6485   2.2024
 E3V  H26  H  HCH3  0   0.269  16.3148  82.5852   0.4418
 E3V  H27  H  HCH3  0   0.279  16.5880  81.8507   2.0348
 E3V  H28  H  HCH3  0   0.249  17.6410  83.1595   1.4742
 E3V  H29  H  HNH1  0   0.392  22.4830  76.7072   2.2999
 E3V  H30  H  HOH1  0   0.457  28.9105  78.8696   5.2704
 E3V  C14  C  C     0   0.567  23.4584  79.1191   5.1798

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    1.338  0.020  1.338
 E3V  C32  C31  single    1.461  0.020  1.461
 E3V  C4   C5   aromatic  1.375  0.020  1.375
 E3V  C4   C3   aromatic  1.401  0.020  1.401
 E3V  O2   C1   single    1.421  0.020  1.421
 E3V  O2   C3   single    1.332  0.020  1.332
 E3V  C33  C34  single    1.509  0.020  1.509
 E3V  C5   C6   aromatic  1.396  0.020  1.396
 E3V  C3   N13  aromatic  1.315  0.020  1.315
 E3V  C31  C30  aromatic  1.382  0.020  1.382
 E3V  C31  C37  aromatic  1.400  0.020  1.400
 E3V  C30  C29  aromatic  1.400  0.020  1.400
 E3V  C34  C36  single    1.534  0.020  1.534
 E3V  C34  C37  single    1.509  0.020  1.509
 E3V  C34  C35  single    1.533  0.020  1.533
 E3V  N13  C12  aromatic  1.334  0.020  1.334
 E3V  C6   C12  aromatic  1.383  0.020  1.383
 E3V  C6   C7   single    1.506  0.020  1.506
 E3V  C37  C38  aromatic  1.371  0.020  1.371
 E3V  C29  N28  single    1.397  0.020  1.397
 E3V  C29  C40  aromatic  1.396  0.020  1.396
 E3V  N28  C26  single    1.354  0.020  1.354
 E3V  C12  C11  single    1.494  0.020  1.494
 E3V  C7   C26  single    1.537  0.020  1.537
 E3V  C7   N9   single    1.450  0.020  1.450
 E3V  C26  O27  double    1.214  0.020  1.214
 E3V  C38  C40  aromatic  1.387  0.020  1.387
 E3V  C38  F39  single    1.344  0.020  1.344
 E3V  N9   C10  single    1.454  0.020  1.454
 E3V  N9   C14  single    1.354  0.020  1.354
 E3V  C11  C10  single    1.519  0.020  1.519
 E3V  O15  C14  double    1.224  0.020  1.224
 E3V  C14  C16  single    1.505  0.020  1.505
 E3V  O23  C22  double    1.208  0.020  1.208
 E3V  C18  C16  single    1.548  0.020  1.548
 E3V  C18  C19  single    1.539  0.020  1.539
 E3V  C16  C25  single    1.536  0.020  1.536
 E3V  C22  O24  single    1.330  0.020  1.330
 E3V  C22  C21  single    1.503  0.020  1.503
 E3V  C25  C19  single    1.541  0.020  1.541
 E3V  C19  C21  single    1.527  0.020  1.527
 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
 E3V  O24  H30  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
 E3V  H1   C4   C3   120.93  3.000
 E3V  H1   C4   C5   121.65  3.000
 E3V  C3   C4   C5   117.42  3.000
 E3V  H2   C5   C6   120.57  3.000
 E3V  H2   C5   C4   119.48  3.000
 E3V  C6   C5   C4   119.95  3.000
 E3V  C12  C6   C7   121.50  3.000
 E3V  C7   C6   C5   120.63  3.000
 E3V  C12  C6   C5   117.76  3.000
 E3V  H3   C7   N9   109.54  3.000
 E3V  H3   C7   C26  109.95  3.000
 E3V  N9   C7   C26  109.46  3.000
 E3V  H3   C7   C6   108.23  3.000
 E3V  N9   C7   C6   113.22  3.000
 E3V  C26  C7   C6   106.38  3.000
 E3V  H5   C10  H4   107.07  3.000
 E3V  H5   C10  N9   110.39  3.000
 E3V  H4   C10  N9   109.59  3.000
 E3V  H5   C10  C11  109.54  3.000
 E3V  H4   C10  C11  109.24  3.000
 E3V  N9   C10  C11  110.93  3.000
 E3V  H7   C21  H6   107.70  3.000
 E3V  H7   C21  C19  108.76  3.000
 E3V  H6   C21  C19  109.05  3.000
 E3V  H7   C21  C22  108.13  3.000
 E3V  H6   C21  C22  110.06  3.000
 E3V  C19  C21  C22  112.99  3.000
 E3V  O23  C22  O24  122.71  3.000
 E3V  O24  C22  C21  112.55  3.000
 E3V  O23  C22  C21  124.71  3.000
 E3V  O27  C26  N28  125.22  3.000
 E3V  O27  C26  C7   120.90  3.000
 E3V  N28  C26  C7   113.73  3.000
 E3V  H8   C30  C29  120.23  3.000
 E3V  H8   C30  C31  120.73  3.000
 E3V  C29  C30  C31  119.04  3.000
 E3V  H9   C40  C38  119.50  3.000
 E3V  H9   C40  C29  121.77  3.000
 E3V  C38  C40  C29  118.73  3.000
 E3V  C32  C31  C37  107.64  3.000
 E3V  C37  C31  C30  121.88  3.000
 E3V  C32  C31  C30  130.48  3.000
 E3V  C34  C37  C38  132.23  3.000
 E3V  C38  C37  C31  117.48  3.000
 E3V  C34  C37  C31  110.29  3.000
 E3V  N28  C29  C40  123.55  3.000
 E3V  C40  C29  C30  120.06  3.000
 E3V  N28  C29  C30  116.39  3.000
 E3V  F39  C38  C37  119.76  3.000
 E3V  F39  C38  C40  117.44  3.000
 E3V  C37  C38  C40  122.80  3.000
 E3V  N13  C12  C11  118.78  3.000
 E3V  C11  C12  C6   118.41  3.000
 E3V  N13  C12  C6   122.76  3.000
 E3V  O2   C3   N13  119.76  3.000
 E3V  N13  C3   C4   123.24  3.000
 E3V  O2   C3   C4   117.00  3.000
 E3V  H10  C32  C33  126.51  3.000
 E3V  H10  C32  C31  124.39  3.000
 E3V  C33  C32  C31  109.10  3.000
 E3V  H12  C11  H11  107.58  3.000
 E3V  H12  C11  C12  110.67  3.000
 E3V  H11  C11  C12  109.90  3.000
 E3V  H12  C11  C10  110.00  3.000
 E3V  H11  C11  C10  109.53  3.000
 E3V  C12  C11  C10  109.14  3.000
 E3V  H13  C33  C34  121.85  3.000
 E3V  H13  C33  C32  125.85  3.000
 E3V  C34  C33  C32  112.30  3.000
 E3V  H15  C18  H14  108.60  3.000
 E3V  H15  C18  C19  117.23  3.000
 E3V  H14  C18  C19  112.92  3.000
 E3V  H15  C18  C16  117.60  3.000
 E3V  H14  C18  C16  111.67  3.000
 E3V  C19  C18  C16   87.68  3.000
 E3V  H17  C25  H16  108.40  3.000
 E3V  H17  C25  C19  112.96  3.000
 E3V  H16  C25  C19  117.50  3.000
 E3V  H17  C25  C16  111.53  3.000
 E3V  H16  C25  C16  117.35  3.000
 E3V  C19  C25  C16   88.04  3.000
 E3V  H18  C16  C25  110.29  3.000
 E3V  H18  C16  C18  110.56  3.000
 E3V  C25  C16  C18   88.78  3.000
 E3V  H18  C16  C14  109.95  3.000
 E3V  C25  C16  C14  117.27  3.000
 E3V  C18  C16  C14  118.42  3.000
 E3V  H19  C19  C25  109.41  3.000
 E3V  H19  C19  C18  108.85  3.000
 E3V  C25  C19  C18   88.92  3.000
 E3V  H19  C19  C21  107.03  3.000
 E3V  C25  C19  C21  120.69  3.000
 E3V  C18  C19  C21  120.67  3.000
 E3V  C36  C34  C35  110.36  3.000
 E3V  C35  C34  C33  110.56  3.000
 E3V  C36  C34  C33  110.42  3.000
 E3V  C35  C34  C37  112.35  3.000
 E3V  C36  C34  C37  112.12  3.000
 E3V  C33  C34  C37  100.68  3.000
 E3V  H22  C35  H21  108.03  3.000
 E3V  H22  C35  H20  108.30  3.000
 E3V  H21  C35  H20  107.65  3.000
 E3V  H22  C35  C34  111.40  3.000
 E3V  H21  C35  C34  110.35  3.000
 E3V  H20  C35  C34  110.98  3.000
 E3V  H25  C36  H24  108.05  3.000
 E3V  H25  C36  H23  107.63  3.000
 E3V  H24  C36  H23  108.24  3.000
 E3V  H25  C36  C34  110.41  3.000
 E3V  H24  C36  C34  111.42  3.000
 E3V  H23  C36  C34  110.95  3.000
 E3V  H28  C1   H27  108.53  3.000
 E3V  H28  C1   H26  109.27  3.000
 E3V  H27  C1   H26  109.21  3.000
 E3V  H28  C1   O2   111.84  3.000
 E3V  H27  C1   O2   111.96  3.000
 E3V  H26  C1   O2   105.96  3.000
 E3V  C3   N13  C12  118.85  3.000
 E3V  C14  N9   C10  124.62  3.000
 E3V  C14  N9   C7   115.53  3.000
 E3V  C10  N9   C7   119.81  3.000
 E3V  H29  N28  C29  114.23  3.000
 E3V  H29  N28  C26  115.96  3.000
 E3V  C29  N28  C26  129.32  3.000
 E3V  H30  O24  C22  109.78  3.000
 E3V  C1   O2   C3   118.16  3.000
 E3V  O15  C14  N9   120.08  3.000
 E3V  O15  C14  C16  121.70  3.000
 E3V  N9   C14  C16  118.22  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  CONST_33  H30  O24  C22  C21   180.00   0.0  0
 E3V  Var_01    C10  C11  C12  C6     34.03  30.0  1
 E3V  Var_02    C11  C10  N9   C7     42.04  30.0  1
 E3V  Var_03    N9   C10  C11  C12   -57.47  30.0  1
 E3V  Var_04    N13  C3   O2   C1      0.04  30.0  2
 E3V  Var_05    H23  C36  C34  C37   -68.06  30.0  3
 E3V  Var_06    H20  C35  C34  C37    67.49  30.0  3
 E3V  Var_07    O23  C22  C21  C19    78.59  30.0  2
 E3V  Var_08    H26  C1   O2   C3   -179.53  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
 E3V  plan-5  H30  0.020

