# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 23:19:04 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: 4-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(CC[n+]2c(cc(cc2c3ccccc3)c4ccccc4)c5ccccc5)cc1
#
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
 BVE  BVE  4-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide  ligand  63  36  .  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_BVE
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
 BVE  C12  C  CR16  0  -0.254   1.1217  -3.3430  -0.6898
 BVE  C13  C  CR6   0  -0.046   1.0746   2.2543   0.1686
 BVE  C18  C  CR16  0  -0.257   0.7527   2.9209  -1.0095
 BVE  C22  C  CR16  0  -0.412   3.2812   1.1873  -0.1408
 BVE  C17  C  CR16  0  -0.246  -0.0420   4.0581  -0.9655
 BVE  C16  C  CR16  0  -0.244  -0.5072   4.5349   0.2520
 BVE  C15  C  CR16  0  -0.242  -0.1679   3.8810   1.4301
 BVE  C14  C  CR16  0  -0.260   0.6242   2.7439   1.3926
 BVE  C21  C  CR6   0   0.276   4.1203   0.0764  -0.2055
 BVE  C28  C  CR16  0  -0.293  -3.1304  -1.2262  -0.5683
 BVE  C29  C  CR16  0  -0.218  -4.4806  -1.0657  -0.2888
 BVE  C24  C  CR6   0  -0.220  -4.9666   0.2064  -0.0358
 BVE  S1   S  S     0   1.361  -6.6856   0.4452   0.3083
 BVE  O2   O  OS    0  -0.666  -7.1547   1.6442  -0.3711
 BVE  O1   O  OS    0  -0.650  -7.3766  -0.8099   0.0458
 BVE  N2   N  NC2   0  -0.887  -6.6318   0.8296   1.9135
 BVE  C25  C  CR16  0  -0.200  -4.1311   1.3176  -0.0634
 BVE  C26  C  CR16  0  -0.276  -2.7898   1.1404  -0.3436
 BVE  C27  C  CR6   0   0.141  -2.2756  -0.1315  -0.5998
 BVE  C30  C  CH2   0  -0.537  -0.8068  -0.3043  -0.8570
 BVE  N1   N  NR6   1  -0.498   1.3995  -0.1820   0.2867
 BVE  C23  C  CR6   0   0.402   1.9358   1.0513   0.1086
 BVE  C1   C  CR6   0   0.089   5.5579   0.2136  -0.4609
 BVE  C6   C  CR16  0  -0.298   6.2552  -0.7886  -1.1391
 BVE  C5   C  CR16  0  -0.237   7.6126  -0.6555  -1.3812
 BVE  C4   C  CR16  0  -0.248   8.2924   0.4721  -0.9392
 BVE  C3   C  CR16  0  -0.237   7.6080   1.4707  -0.2583
 BVE  C2   C  CR16  0  -0.298   6.2481   1.3470  -0.0257
 BVE  C20  C  CR16  0  -0.409   3.5288  -1.1698  -0.0098
 BVE  C19  C  CR6   0   0.406   2.1786  -1.2878   0.2250
 BVE  C7   C  CR6   0  -0.065   1.5754  -2.6273   0.4136
 BVE  C11  C  CR16  0  -0.240   0.5794  -4.6084  -0.5141
 BVE  C10  C  CR16  0  -0.243   0.4978  -5.1600   0.7571
 BVE  C9   C  CR16  0  -0.240   0.9646  -4.4495   1.8554
 BVE  C8   C  CR16  0  -0.248   1.5066  -3.1838   1.6878
 BVE  H1   H  HCR6  0   0.276   1.1975  -2.9179  -1.6827
 BVE  H2   H  HCR6  0   0.280   1.1137   2.5483  -1.9600
 BVE  H3   H  HCR6  0   0.308   3.6625   2.1860  -0.2980
 BVE  H4   H  HCR6  0   0.272  -0.2964   4.5680  -1.8849
 BVE  H5   H  HCR6  0   0.271  -1.1295   5.4194   0.2846
 BVE  H6   H  HCR6  0   0.273  -0.5167   4.2575   2.3821
 BVE  H7   H  HCR6  0   0.283   0.8909   2.2397   2.3133
 BVE  H8   H  HCR6  0   0.265  -2.7466  -2.2187  -0.7694
 BVE  H9   H  HCR6  0   0.286  -5.1344  -1.9265  -0.2715
 BVE  H10  H  HNC2  0   0.420  -7.4894   1.2831   2.2156
 BVE  H11  H  HNC2  0   0.416  -6.4338   0.0273   2.5027
 BVE  H12  H  HCR6  0   0.287  -4.5156   2.3098   0.1313
 BVE  H13  H  HCR6  0   0.264  -2.1338   2.0033  -0.3699
 BVE  H14  H  HCH2  0   0.284  -0.6196  -1.2341  -1.3949
 BVE  H15  H  HCH2  0   0.288  -0.4421   0.5060  -1.4893
 BVE  H16  H  HCH2  0   0.323  -0.3950   0.4873   1.1207
 BVE  H17  H  HCH2  0   0.319  -0.2480  -1.2429   1.0105
 BVE  H18  H  HCR6  0   0.270   5.7364  -1.6649  -1.5060
 BVE  H19  H  HCR6  0   0.270   8.1389  -1.4327  -1.9187
 BVE  H20  H  HCR6  0   0.270   9.3535   0.5730  -1.1253
 BVE  H21  H  HCR6  0   0.270   8.1338   2.3467   0.0968
 BVE  H22  H  HCR6  0   0.270   5.7327   2.1257   0.5213
 BVE  H23  H  HCR6  0   0.308   4.1184  -2.0748  -0.0192
 BVE  H24  H  HCR6  0   0.270   0.2252  -5.1622  -1.3732
 BVE  H25  H  HCR6  0   0.269   0.0745  -6.1463   0.8932
 BVE  H26  H  HCR6  0   0.271   0.9075  -4.8804   2.8460
 BVE  H27  H  HCR6  0   0.275   1.8716  -2.6312   2.5441
 BVE  C31  C  CH2   0  -0.362  -0.0592  -0.3175   0.4752

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
 BVE  C3   C4   aromatic  1.389  0.020  1.389
 BVE  C3   C2   aromatic  1.385  0.020  1.385
 BVE  C4   C5   aromatic  1.389  0.020  1.389
 BVE  C2   C1   aromatic  1.397  0.020  1.397
 BVE  C5   C6   aromatic  1.385  0.020  1.385
 BVE  C1   C6   aromatic  1.397  0.020  1.397
 BVE  C1   C21  single    1.467  0.020  1.467
 BVE  C21  C22  aromatic  1.394  0.020  1.394
 BVE  C21  C20  aromatic  1.393  0.020  1.393
 BVE  C22  C23  aromatic  1.375  0.020  1.375
 BVE  C20  C19  aromatic  1.376  0.020  1.376
 BVE  C18  C17  aromatic  1.388  0.020  1.388
 BVE  C18  C13  aromatic  1.391  0.020  1.391
 BVE  C17  C16  aromatic  1.388  0.020  1.388
 BVE  C23  C13  single    1.481  0.020  1.481
 BVE  C23  N1   aromatic  1.357  0.020  1.357
 BVE  C13  C14  aromatic  1.393  0.020  1.393
 BVE  C19  N1   aromatic  1.354  0.020  1.354
 BVE  C19  C7   single    1.481  0.020  1.481
 BVE  N1   C31  single    1.477  0.020  1.477
 BVE  C8   C7   aromatic  1.392  0.020  1.392
 BVE  C8   C9   aromatic  1.387  0.020  1.387
 BVE  C16  C15  aromatic  1.389  0.020  1.389
 BVE  C7   C12  aromatic  1.391  0.020  1.391
 BVE  C14  C15  aromatic  1.386  0.020  1.386
 BVE  C9   C10  aromatic  1.389  0.020  1.389
 BVE  C31  C30  single    1.528  0.020  1.528
 BVE  C12  C11  aromatic  1.388  0.020  1.388
 BVE  C10  C11  aromatic  1.388  0.020  1.388
 BVE  C30  C27  single    1.501  0.020  1.501
 BVE  C27  C26  aromatic  1.396  0.020  1.396
 BVE  C27  C28  aromatic  1.389  0.020  1.389
 BVE  C26  C25  aromatic  1.382  0.020  1.382
 BVE  C28  C29  aromatic  1.388  0.020  1.388
 BVE  C25  C24  aromatic  1.391  0.020  1.391
 BVE  C29  C24  aromatic  1.385  0.020  1.385
 BVE  C24  S1   single    1.769  0.020  1.769
 BVE  N2   S1   single    1.651  0.020  1.651
 BVE  O1   S1   double    1.457  0.020  1.457
 BVE  S1   O2   double    1.456  0.020  1.456
 BVE  C12  H1   single    0.930  0.020  1.080
 BVE  C18  H2   single    0.930  0.020  1.080
 BVE  C22  H3   single    0.930  0.020  1.080
 BVE  C17  H4   single    0.930  0.020  1.080
 BVE  C16  H5   single    0.930  0.020  1.080
 BVE  C15  H6   single    0.930  0.020  1.080
 BVE  C14  H7   single    0.930  0.020  1.080
 BVE  C28  H8   single    0.930  0.020  1.080
 BVE  C29  H9   single    0.930  0.020  1.080
 BVE  N2   H10  single    0.890  0.020  1.040
 BVE  N2   H11  single    0.890  0.020  1.040
 BVE  C25  H12  single    0.930  0.020  1.080
 BVE  C26  H13  single    0.930  0.020  1.080
 BVE  C30  H14  single    0.970  0.020  1.090
 BVE  C30  H15  single    0.970  0.020  1.090
 BVE  C31  H16  single    0.970  0.020  1.090
 BVE  C31  H17  single    0.970  0.020  1.090
 BVE  C6   H18  single    0.930  0.020  1.080
 BVE  C5   H19  single    0.930  0.020  1.080
 BVE  C4   H20  single    0.930  0.020  1.080
 BVE  C3   H21  single    0.930  0.020  1.080
 BVE  C2   H22  single    0.930  0.020  1.080
 BVE  C20  H23  single    0.930  0.020  1.080
 BVE  C11  H24  single    0.930  0.020  1.080
 BVE  C10  H25  single    0.930  0.020  1.080
 BVE  C9   H26  single    0.930  0.020  1.080
 BVE  C8   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
 BVE  H1   C12  C11  120.10  3.000
 BVE  H1   C12  C7   120.16  3.000
 BVE  C11  C12  C7   119.74  3.000
 BVE  C23  C13  C14  120.61  3.000
 BVE  C14  C13  C18  120.05  3.000
 BVE  C23  C13  C18  119.30  3.000
 BVE  H2   C18  C17  120.04  3.000
 BVE  H2   C18  C13  120.08  3.000
 BVE  C17  C18  C13  119.87  3.000
 BVE  H3   C22  C23  117.59  3.000
 BVE  H3   C22  C21  121.16  3.000
 BVE  C23  C22  C21  121.24  3.000
 BVE  H4   C17  C16  120.32  3.000
 BVE  H4   C17  C18  119.60  3.000
 BVE  C16  C17  C18  120.08  3.000
 BVE  H5   C16  C15  119.98  3.000
 BVE  H5   C16  C17  120.00  3.000
 BVE  C15  C16  C17  120.02  3.000
 BVE  H6   C15  C14  119.58  3.000
 BVE  H6   C15  C16  120.24  3.000
 BVE  C14  C15  C16  120.18  3.000
 BVE  H7   C14  C15  119.97  3.000
 BVE  H7   C14  C13  120.24  3.000
 BVE  C15  C14  C13  119.78  3.000
 BVE  C20  C21  C1   121.62  3.000
 BVE  C20  C21  C22  116.80  3.000
 BVE  C1   C21  C22  121.58  3.000
 BVE  H8   C28  C27  119.99  3.000
 BVE  H8   C28  C29  119.21  3.000
 BVE  C27  C28  C29  120.79  3.000
 BVE  H9   C29  C24  121.08  3.000
 BVE  H9   C29  C28  119.95  3.000
 BVE  C24  C29  C28  118.96  3.000
 BVE  C25  C24  S1   118.67  3.000
 BVE  S1   C24  C29  120.03  3.000
 BVE  C25  C24  C29  121.30  3.000
 BVE  N2   S1   O1   113.03  3.000
 BVE  O1   S1   O2   118.21  3.000
 BVE  N2   S1   O2   105.81  3.000
 BVE  O2   S1   C24  109.49  3.000
 BVE  O1   S1   C24  108.03  3.000
 BVE  N2   S1   C24  100.88  3.000
 BVE  H11  N2   H10  110.17  3.000
 BVE  H11  N2   S1   112.75  3.000
 BVE  H10  N2   S1   111.43  3.000
 BVE  H12  C25  C26  119.95  3.000
 BVE  H12  C25  C24  121.05  3.000
 BVE  C26  C25  C24  119.00  3.000
 BVE  H13  C26  C27  119.86  3.000
 BVE  H13  C26  C25  119.36  3.000
 BVE  C27  C26  C25  120.78  3.000
 BVE  C30  C27  C26  119.79  3.000
 BVE  C26  C27  C28  119.16  3.000
 BVE  C30  C27  C28  121.01  3.000
 BVE  H15  C30  H14  106.86  3.000
 BVE  H15  C30  C31  110.38  3.000
 BVE  H14  C30  C31  109.80  3.000
 BVE  H15  C30  C27  109.94  3.000
 BVE  H14  C30  C27  110.53  3.000
 BVE  C31  C30  C27  109.30  3.000
 BVE  C19  N1   C23  120.59  3.000
 BVE  C19  N1   C31  119.94  3.000
 BVE  C23  N1   C31  119.38  3.000
 BVE  N1   C23  C22  120.04  3.000
 BVE  N1   C23  C13  120.22  3.000
 BVE  C22  C23  C13  119.74  3.000
 BVE  C2   C1   C6   119.14  3.000
 BVE  C6   C1   C21  120.45  3.000
 BVE  C2   C1   C21  120.41  3.000
 BVE  H18  C6   C5   119.22  3.000
 BVE  H18  C6   C1   120.41  3.000
 BVE  C5   C6   C1   120.34  3.000
 BVE  H19  C5   C4   120.22  3.000
 BVE  H19  C5   C6   119.65  3.000
 BVE  C4   C5   C6   120.13  3.000
 BVE  H20  C4   C3   120.03  3.000
 BVE  H20  C4   C5   120.06  3.000
 BVE  C3   C4   C5   119.90  3.000
 BVE  H21  C3   C2   119.64  3.000
 BVE  H21  C3   C4   120.24  3.000
 BVE  C2   C3   C4   120.12  3.000
 BVE  H22  C2   C3   119.22  3.000
 BVE  H22  C2   C1   120.41  3.000
 BVE  C3   C2   C1   120.35  3.000
 BVE  H23  C20  C19  117.74  3.000
 BVE  H23  C20  C21  121.10  3.000
 BVE  C19  C20  C21  121.15  3.000
 BVE  C7   C19  C20  119.94  3.000
 BVE  C7   C19  N1   119.90  3.000
 BVE  C20  C19  N1   120.17  3.000
 BVE  C8   C7   C19  119.88  3.000
 BVE  C8   C7   C12  120.27  3.000
 BVE  C19  C7   C12  119.81  3.000
 BVE  H24  C11  C10  120.30  3.000
 BVE  H24  C11  C12  119.62  3.000
 BVE  C10  C11  C12  120.08  3.000
 BVE  H25  C10  C9   119.89  3.000
 BVE  H25  C10  C11  120.03  3.000
 BVE  C9   C10  C11  120.08  3.000
 BVE  H26  C9   C8   119.66  3.000
 BVE  H26  C9   C10  120.18  3.000
 BVE  C8   C9   C10  120.17  3.000
 BVE  H27  C8   C9   120.13  3.000
 BVE  H27  C8   C7   120.22  3.000
 BVE  C9   C8   C7   119.66  3.000
 BVE  H17  C31  H16  106.56  3.000
 BVE  H17  C31  N1   108.24  3.000
 BVE  H16  C31  N1   108.27  3.000
 BVE  H17  C31  C30  110.62  3.000
 BVE  H16  C31  C30  111.16  3.000
 BVE  N1   C31  C30  111.79  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
 BVE  CONST_03  C9   C8   C7   C12     0.00   0.0  0
 BVE  CONST_04  C9   C10  C11  C12     0.00   0.0  0
 BVE  CONST_05  C16  C17  C18  C13     0.00   0.0  0
 BVE  CONST_06  C21  C22  C23  C13   180.00   0.0  0
 BVE  CONST_07  C19  N1   C23  C13   180.00   0.0  0
 BVE  CONST_08  C16  C15  C14  C13     0.00   0.0  0
 BVE  CONST_09  C15  C16  C17  C18     0.00   0.0  0
 BVE  CONST_12  C15  C14  C13  C18     0.00   0.0  0
 BVE  CONST_15  C19  C20  C21  C22     0.00   0.0  0
 BVE  CONST_17  C19  N1   C23  C22     0.00   0.0  0
 BVE  CONST_18  C23  C13  C18  C17   180.00   0.0  0
 BVE  CONST_19  C14  C13  C18  C17     0.00   0.0  0
 BVE  CONST_20  C14  C15  C16  C17     0.00   0.0  0
 BVE  CONST_21  C23  C13  C14  C15   180.00   0.0  0
 BVE  CONST_23  C3   C2   C1   C21   180.00   0.0  0
 BVE  CONST_24  C5   C6   C1   C21   180.00   0.0  0
 BVE  CONST_25  N1   C23  C22  C21     0.00   0.0  0
 BVE  CONST_26  N1   C19  C20  C21     0.00   0.0  0
 BVE  CONST_27  C7   C19  C20  C21   180.00   0.0  0
 BVE  CONST_28  C25  C26  C27  C28     0.00   0.0  0
 BVE  CONST_29  C25  C24  C29  C28     0.00   0.0  0
 BVE  CONST_30  C26  C27  C28  C29     0.00   0.0  0
 BVE  CONST_31  C26  C25  C24  C29     0.00   0.0  0
 BVE  CONST_32  C27  C26  C25  C24     0.00   0.0  0
 BVE  CONST_33  C27  C28  C29  C24     0.00   0.0  0
 BVE  CONST_35  C1   C21  C22  C23   180.00   0.0  0
 BVE  CONST_36  C20  C21  C22  C23     0.00   0.0  0
 BVE  CONST_37  C20  C19  N1   C23     0.00   0.0  0
 BVE  CONST_38  C7   C19  N1   C23   180.00   0.0  0
 BVE  CONST_39  C4   C3   C2   C1      0.00   0.0  0
 BVE  CONST_40  C4   C5   C6   C1      0.00   0.0  0
 BVE  CONST_41  C19  C20  C21  C1    180.00   0.0  0
 BVE  CONST_42  C3   C4   C5   C6      0.00   0.0  0
 BVE  CONST_43  C3   C2   C1   C6      0.00   0.0  0
 BVE  CONST_45  C2   C3   C4   C5      0.00   0.0  0
 BVE  CONST_46  C2   C1   C6   C5      0.00   0.0  0
 BVE  CONST_49  C9   C8   C7   C19   180.00   0.0  0
 BVE  CONST_50  C11  C12  C7   C19   180.00   0.0  0
 BVE  CONST_51  C10  C9   C8   C7      0.00   0.0  0
 BVE  CONST_52  C10  C11  C12  C7      0.00   0.0  0
 BVE  CONST_53  C8   C7   C12  C11     0.00   0.0  0
 BVE  CONST_54  C8   C9   C10  C11     0.00   0.0  0
 BVE  CONST_55  C31  N1   C23  C13     0.00   0.0  0
 BVE  CONST_56  C31  N1   C23  C22   180.00   0.0  0
 BVE  CONST_57  S1   C24  C29  C28   180.00   0.0  0
 BVE  CONST_58  C30  C27  C28  C29   180.00   0.0  0
 BVE  CONST_59  C26  C25  C24  S1    180.00   0.0  0
 BVE  CONST_60  C30  C27  C26  C25   180.00   0.0  0
 BVE  CONST_61  C20  C19  N1   C31   180.00   0.0  0
 BVE  CONST_62  C7   C19  N1   C31     0.00   0.0  0
 BVE  CONST_63  H27  C8   C7   C12   180.00   0.0  0
 BVE  CONST_64  H25  C10  C11  C12   180.00   0.0  0
 BVE  CONST_65  H4   C17  C18  C13   180.00   0.0  0
 BVE  CONST_66  H3   C22  C23  C13     0.00   0.0  0
 BVE  CONST_67  H6   C15  C14  C13   180.00   0.0  0
 BVE  CONST_68  H5   C16  C17  C18   180.00   0.0  0
 BVE  CONST_69  H7   C14  C13  C18   180.00   0.0  0
 BVE  CONST_70  H23  C20  C21  C22   180.00   0.0  0
 BVE  CONST_71  H2   C18  C17  C16   180.00   0.0  0
 BVE  CONST_72  H22  C2   C1   C21     0.00   0.0  0
 BVE  CONST_73  H18  C6   C1   C21     0.00   0.0  0
 BVE  CONST_74  H13  C26  C27  C28   180.00   0.0  0
 BVE  CONST_75  H12  C25  C24  C29   180.00   0.0  0
 BVE  CONST_76  H8   C28  C29  C24   180.00   0.0  0
 BVE  CONST_77  H9   C29  C24  C25   180.00   0.0  0
 BVE  CONST_78  H21  C3   C2   C1    180.00   0.0  0
 BVE  CONST_79  H19  C5   C6   C1    180.00   0.0  0
 BVE  CONST_80  H20  C4   C5   C6    180.00   0.0  0
 BVE  CONST_81  H1   C12  C7   C19     0.00   0.0  0
 BVE  CONST_82  H26  C9   C8   C7    180.00   0.0  0
 BVE  CONST_83  H24  C11  C12  C7    180.00   0.0  0
 BVE  Var_01    C31  C30  C27  C28   -97.41  30.0  2
 BVE  Var_02    N2   S1   C24  C29   109.62  30.0  2
 BVE  Var_03    N1   C31  C30  C27  -167.30  30.0  2
 BVE  Var_04    C23  N1   C31  C30    82.12  30.0  2
 BVE  Var_05    H10  N2   S1   C24   161.96  30.0  3

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
 BVE  plan-1  C13  0.020
 BVE  plan-1  C18  0.020
 BVE  plan-1  C17  0.020
 BVE  plan-1  C16  0.020
 BVE  plan-1  C15  0.020
 BVE  plan-1  C14  0.020
 BVE  plan-1  C23  0.020
 BVE  plan-1  H2   0.020
 BVE  plan-1  H4   0.020
 BVE  plan-1  H5   0.020
 BVE  plan-1  H6   0.020
 BVE  plan-1  H7   0.020
 BVE  plan-2  C13  0.020
 BVE  plan-2  C22  0.020
 BVE  plan-2  C21  0.020
 BVE  plan-2  N1   0.020
 BVE  plan-2  C23  0.020
 BVE  plan-2  C1   0.020
 BVE  plan-2  C20  0.020
 BVE  plan-2  C19  0.020
 BVE  plan-2  C7   0.020
 BVE  plan-2  H3   0.020
 BVE  plan-2  H23  0.020
 BVE  plan-2  C31  0.020
 BVE  plan-3  C28  0.020
 BVE  plan-3  C29  0.020
 BVE  plan-3  C24  0.020
 BVE  plan-3  S1   0.020
 BVE  plan-3  C25  0.020
 BVE  plan-3  C26  0.020
 BVE  plan-3  C27  0.020
 BVE  plan-3  C30  0.020
 BVE  plan-3  H8   0.020
 BVE  plan-3  H9   0.020
 BVE  plan-3  H12  0.020
 BVE  plan-3  H13  0.020
 BVE  plan-4  C21  0.020
 BVE  plan-4  C1   0.020
 BVE  plan-4  C6   0.020
 BVE  plan-4  C5   0.020
 BVE  plan-4  C4   0.020
 BVE  plan-4  C3   0.020
 BVE  plan-4  C2   0.020
 BVE  plan-4  H18  0.020
 BVE  plan-4  H19  0.020
 BVE  plan-4  H20  0.020
 BVE  plan-4  H21  0.020
 BVE  plan-4  H22  0.020
 BVE  plan-5  C12  0.020
 BVE  plan-5  C19  0.020
 BVE  plan-5  C7   0.020
 BVE  plan-5  C11  0.020
 BVE  plan-5  C10  0.020
 BVE  plan-5  C9   0.020
 BVE  plan-5  C8   0.020
 BVE  plan-5  H1   0.020
 BVE  plan-5  H24  0.020
 BVE  plan-5  H25  0.020
 BVE  plan-5  H26  0.020
 BVE  plan-5  H27  0.020

