# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 00:20:04 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: (2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxidanylidene-ethyl]-N-methyl-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(CC(=O)NCc1ccc(cc1)C(N)=N)C(=O)[C@@H](Cc2ccccc2)N[S](=O)(=O)Cc3ccccc3
#
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
 6V2  6V2  (2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxidanylidene-ethyl]-N-methyl-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanamide  ligand  68  37  .  2022-07-23  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_6V2
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
 6V2  O3    O  OS    0  -0.658  -3.3844   1.9365  -0.6301
 6V2  S     S  S     0   1.371  -3.7249   1.2188   0.5915
 6V2  O2    O  OS    0  -0.665  -4.0411   1.9716   1.7963
 6V2  C20   C  CH2   0  -0.701  -5.1108   0.1370   0.2170
 6V2  C21   C  CR6   0   0.124  -6.2790   0.9439  -0.2523
 6V2  C26   C  CR16  0  -0.281  -6.4459   1.2158  -1.6075
 6V2  C25   C  CR16  0  -0.242  -7.5217   1.9754  -2.0433
 6V2  C24   C  CR16  0  -0.260  -8.4359   2.4776  -1.1258
 6V2  C23   C  CR16  0  -0.242  -8.2718   2.2142   0.2279
 6V2  C22   C  CR16  0  -0.282  -7.1958   1.4537   0.6629
 6V2  N4    N  NC1   0  -0.736  -2.5198   0.1735   0.9769
 6V2  C12   C  CH1   0  -0.220  -1.5316  -0.2494   0.0103
 6V2  C13   C  CH2   0  -0.520  -1.3247  -1.7738   0.0981
 6V2  C14   C  CR6   0   0.133  -2.6108  -2.4899  -0.1932
 6V2  C19   C  CR16  0  -0.301  -3.0597  -2.6211  -1.5062
 6V2  C18   C  CR16  0  -0.245  -4.2904  -3.2013  -1.7816
 6V2  C17   C  CR16  0  -0.265  -5.0893  -3.6643  -0.7432
 6V2  C16   C  CR16  0  -0.243  -4.6459  -3.5484   0.5673
 6V2  C15   C  CR16  0  -0.294  -3.4160  -2.9631   0.8383
 6V2  C11   C  C     0   0.591  -0.2069   0.4587   0.2846
 6V2  O1    O  O     0  -0.487   0.0776   0.7702   1.4325
 6V2  N     N  NT    0  -0.444   0.6364   0.6791  -0.7416
 6V2  C     C  CH3   0  -0.544   0.4231   0.2072  -2.0964
 6V2  C1    C  CH2   0  -0.449   1.9596   1.1266  -0.3867
 6V2  C2    C  C     0   0.547   2.7572   0.0197   0.2947
 6V2  O     O  O     0  -0.479   2.4574  -1.1552   0.1676
 6V2  N1    N  NH1   0  -0.629   3.8161   0.4625   0.9913
 6V2  C3    C  CH2   0  -0.348   4.7951  -0.3889   1.6203
 6V2  C4    C  CR6   0   0.097   6.1585  -0.2921   0.9819
 6V2  C9    C  CR16  0  -0.295   7.3031  -0.3281   1.7733
 6V2  C8    C  CR16  0  -0.259   8.5648  -0.2664   1.2050
 6V2  C7    C  CR6   0   0.034   8.7156  -0.1490  -0.1744
 6V2  C10   C  C     0   0.331  10.0811  -0.0728  -0.7624
 6V2  N3    N  N     0  -0.651  11.0551  -0.5959  -0.1217
 6V2  N2    N  NH2   0  -0.822  10.1530   0.5231  -1.9893
 6V2  C6    C  CR16  0  -0.276   7.5703  -0.1166  -0.9682
 6V2  C5    C  CR16  0  -0.279   6.3091  -0.1894  -0.3966
 6V2  H201  H  HCH2  0   0.313  -4.7644  -0.5718  -0.5369
 6V2  H202  H  HCH2  0   0.318  -5.3214  -0.4162   1.1320
 6V2  H4    H  HNC1  0   0.416  -2.2033   0.2484   1.9368
 6V2  H26   H  HCR6  0   0.254  -5.7378   0.8228  -2.3269
 6V2  H22   H  HCR6  0   0.258  -7.0755   1.2441   1.7186
 6V2  H25   H  HCR6  0   0.260  -7.6473   2.1753  -3.0994
 6V2  H24   H  HCR6  0   0.260  -9.2776   3.0670  -1.4656
 6V2  H23   H  HCR6  0   0.260  -8.9837   2.6000   0.9459
 6V2  H12   H  HCH1  0   0.287  -1.9126  -0.0149  -0.9832
 6V2  H131  H  HCH2  0   0.275  -0.5477  -2.0723  -0.6089
 6V2  H132  H  HCH2  0   0.272  -0.9571  -2.0258   1.0952
 6V2  H19   H  HCR6  0   0.249  -2.4439  -2.2612  -2.3236
 6V2  H15   H  HCR6  0   0.249  -3.0818  -2.8650   1.8639
 6V2  H18   H  HCR6  0   0.257  -4.6252  -3.2926  -2.8067
 6V2  H17   H  HCR6  0   0.256  -6.0495  -4.1156  -0.9569
 6V2  H16   H  HCR6  0   0.255  -5.2609  -3.9088   1.3820
 6V2  HC1   H  HCH3  0   0.258  -0.6039   0.3619  -2.4176
 6V2  HC2   H  HCH3  0   0.271   1.0499   0.7838  -2.7721
 6V2  HC3   H  HCH3  0   0.251   0.6772  -0.8472  -2.2134
 6V2  H11C  H  HCH2  0   0.302   2.4864   1.4159  -1.2978
 6V2  H12C  H  HCH2  0   0.289   1.9148   2.0162   0.2432
 6V2  H1    H  HNH1  0   0.406   3.9653   1.4575   1.0569
 6V2  H31C  H  HCH2  0   0.269   4.8698  -0.1381   2.6803
 6V2  H32C  H  HCH2  0   0.274   4.4324  -1.4160   1.5683
 6V2  H9    H  HCR6  0   0.255   7.2080  -0.3956   2.8506
 6V2  H5    H  HCR6  0   0.254   5.4397  -0.1642  -1.0416
 6V2  H8    H  HCR6  0   0.255   9.4422  -0.2913   1.8370
 6V2  H6    H  HCR6  0   0.258   7.6501  -0.0531  -2.0459
 6V2  H3    H  H     0   0.323  11.9349  -0.4488  -0.6091
 6V2  H21N  H  HNH2  0   0.395   9.4723   1.2283  -2.2187
 6V2  H22N  H  HNH2  0   0.391  11.0707   0.7133  -2.3594

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
 6V2  O3   S     double    1.457  0.020  1.457
 6V2  S    O2    double    1.455  0.020  1.455
 6V2  S    C20   single    1.798  0.020  1.798
 6V2  S    N4    single    1.641  0.020  1.641
 6V2  C20  C21   single    1.495  0.020  1.495
 6V2  C21  C26   aromatic  1.392  0.020  1.392
 6V2  C21  C22   aromatic  1.392  0.020  1.392
 6V2  C26  C25   aromatic  1.387  0.020  1.387
 6V2  C25  C24   aromatic  1.389  0.020  1.389
 6V2  C24  C23   aromatic  1.389  0.020  1.389
 6V2  C23  C22   aromatic  1.388  0.020  1.388
 6V2  N4   C12   single    1.446  0.020  1.446
 6V2  C12  C13   single    1.541  0.020  1.541
 6V2  C12  C11   single    1.527  0.020  1.527
 6V2  C13  C14   single    1.501  0.020  1.501
 6V2  C14  C19   aromatic  1.394  0.020  1.394
 6V2  C14  C15   aromatic  1.391  0.020  1.391
 6V2  C19  C18   aromatic  1.388  0.020  1.388
 6V2  C18  C17   aromatic  1.389  0.020  1.389
 6V2  C17  C16   aromatic  1.388  0.020  1.388
 6V2  C16  C15   aromatic  1.389  0.020  1.389
 6V2  C11  O1    double    1.223  0.020  1.223
 6V2  C11  N     single    1.346  0.020  1.346
 6V2  N    C     single    1.450  0.020  1.450
 6V2  N    C1    single    1.441  0.020  1.441
 6V2  C1   C2    single    1.525  0.020  1.525
 6V2  C2   O     double    1.219  0.020  1.219
 6V2  C2   N1    single    1.343  0.020  1.343
 6V2  N1   C3    single    1.442  0.020  1.442
 6V2  C3   C4    single    1.509  0.020  1.509
 6V2  C4   C9    aromatic  1.392  0.020  1.392
 6V2  C4   C5    aromatic  1.390  0.020  1.390
 6V2  C9   C8    aromatic  1.385  0.020  1.385
 6V2  C8   C7    aromatic  1.393  0.020  1.393
 6V2  C7   C10   single    1.489  0.020  1.489
 6V2  C7   C6    aromatic  1.394  0.020  1.394
 6V2  C10  N3    double    1.278  0.020  1.278
 6V2  C10  N2    single    1.366  0.020  1.366
 6V2  C6   C5    aromatic  1.387  0.020  1.387
 6V2  C20  H201  single    0.970  0.020  1.090
 6V2  C20  H202  single    0.970  0.020  1.090
 6V2  N4   H4    single    0.890  0.020  1.040
 6V2  C26  H26   single    0.930  0.020  1.080
 6V2  C22  H22   single    0.930  0.020  1.080
 6V2  C25  H25   single    0.930  0.020  1.080
 6V2  C24  H24   single    0.930  0.020  1.080
 6V2  C23  H23   single    0.930  0.020  1.080
 6V2  C12  H12   single    0.970  0.020  1.090
 6V2  C13  H131  single    0.970  0.020  1.090
 6V2  C13  H132  single    0.970  0.020  1.090
 6V2  C19  H19   single    0.930  0.020  1.080
 6V2  C15  H15   single    0.930  0.020  1.080
 6V2  C18  H18   single    0.930  0.020  1.080
 6V2  C17  H17   single    0.930  0.020  1.080
 6V2  C16  H16   single    0.930  0.020  1.080
 6V2  C    HC1   single    0.970  0.020  1.090
 6V2  C    HC2   single    0.970  0.020  1.090
 6V2  C    HC3   single    0.970  0.020  1.090
 6V2  C1   H11C  single    0.970  0.020  1.090
 6V2  C1   H12C  single    0.970  0.020  1.090
 6V2  N1   H1    single    0.860  0.020  1.020
 6V2  C3   H31C  single    0.970  0.020  1.090
 6V2  C3   H32C  single    0.970  0.020  1.090
 6V2  C9   H9    single    0.930  0.020  1.080
 6V2  C5   H5    single    0.930  0.020  1.080
 6V2  C8   H8    single    0.930  0.020  1.080
 6V2  C6   H6    single    0.930  0.020  1.080
 6V2  N3   H3    single    0.890  0.020  1.040
 6V2  N2   H21N  single    0.890  0.020  1.040
 6V2  N2   H22N  single    0.890  0.020  1.040

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
 6V2  N4    S    C20   103.40  3.000
 6V2  N4    S    O2    107.13  3.000
 6V2  C20   S    O2    108.44  3.000
 6V2  N4    S    O3    109.81  3.000
 6V2  C20   S    O3    107.57  3.000
 6V2  O2    S    O3    119.34  3.000
 6V2  H202  C20  H201  108.16  3.000
 6V2  H202  C20  C21   112.73  3.000
 6V2  H201  C20  C21   112.44  3.000
 6V2  H202  C20  S     106.24  3.000
 6V2  H201  C20  S     106.87  3.000
 6V2  C21   C20  S     110.06  3.000
 6V2  C22   C21  C26   119.31  3.000
 6V2  C22   C21  C20   120.38  3.000
 6V2  C26   C21  C20   120.30  3.000
 6V2  H26   C26  C25   119.80  3.000
 6V2  H26   C26  C21   119.81  3.000
 6V2  C25   C26  C21   120.38  3.000
 6V2  H25   C25  C24   120.09  3.000
 6V2  H25   C25  C26   119.85  3.000
 6V2  C24   C25  C26   120.06  3.000
 6V2  H24   C24  C23   120.08  3.000
 6V2  H24   C24  C25   120.09  3.000
 6V2  C23   C24  C25   119.83  3.000
 6V2  H23   C23  C22   119.83  3.000
 6V2  H23   C23  C24   120.10  3.000
 6V2  C22   C23  C24   120.07  3.000
 6V2  H22   C22  C23   119.85  3.000
 6V2  H22   C22  C21   119.79  3.000
 6V2  C23   C22  C21   120.35  3.000
 6V2  H4    N4   C12   116.20  3.000
 6V2  H4    N4   S     113.87  3.000
 6V2  C12   N4   S     122.09  3.000
 6V2  H12   C12  C11   111.55  3.000
 6V2  H12   C12  C13   108.17  3.000
 6V2  C11   C12  C13   109.40  3.000
 6V2  H12   C12  N4    107.92  3.000
 6V2  C11   C12  N4    109.71  3.000
 6V2  C13   C12  N4    110.07  3.000
 6V2  H132  C13  H131  106.76  3.000
 6V2  H132  C13  C14   110.83  3.000
 6V2  H131  C13  C14   110.72  3.000
 6V2  H132  C13  C12   109.00  3.000
 6V2  H131  C13  C12   109.21  3.000
 6V2  C14   C13  C12   110.24  3.000
 6V2  C15   C14  C19   118.68  3.000
 6V2  C15   C14  C13   120.96  3.000
 6V2  C19   C14  C13   120.25  3.000
 6V2  H19   C19  C18   119.50  3.000
 6V2  H19   C19  C14   119.72  3.000
 6V2  C18   C19  C14   120.78  3.000
 6V2  H18   C18  C17   120.12  3.000
 6V2  H18   C18  C19   119.83  3.000
 6V2  C17   C18  C19   120.05  3.000
 6V2  H17   C17  C16   120.30  3.000
 6V2  H17   C17  C18   120.10  3.000
 6V2  C16   C17  C18   119.60  3.000
 6V2  H16   C16  C15   119.77  3.000
 6V2  H16   C16  C17   120.08  3.000
 6V2  C15   C16  C17   120.14  3.000
 6V2  H15   C15  C16   119.75  3.000
 6V2  H15   C15  C14   119.51  3.000
 6V2  C16   C15  C14   120.74  3.000
 6V2  N     C11  O1    121.87  3.000
 6V2  N     C11  C12   118.84  3.000
 6V2  O1    C11  C12   119.24  3.000
 6V2  C1    N    C     117.78  3.000
 6V2  C1    N    C11   115.99  3.000
 6V2  C     N    C11   124.51  3.000
 6V2  HC3   C    HC2   108.16  3.000
 6V2  HC3   C    HC1   109.02  3.000
 6V2  HC2   C    HC1   106.59  3.000
 6V2  HC3   C    N     112.36  3.000
 6V2  HC2   C    N     108.86  3.000
 6V2  HC1   C    N     111.63  3.000
 6V2  H12C  C1   H11C  106.60  3.000
 6V2  H12C  C1   C2    110.82  3.000
 6V2  H11C  C1   C2    108.24  3.000
 6V2  H12C  C1   N     110.96  3.000
 6V2  H11C  C1   N     108.66  3.000
 6V2  C2    C1   N     111.39  3.000
 6V2  N1    C2   O     124.46  3.000
 6V2  N1    C2   C1    113.88  3.000
 6V2  O     C2   C1    121.62  3.000
 6V2  H1    N1   C3    116.99  3.000
 6V2  H1    N1   C2    118.42  3.000
 6V2  C3    N1   C2    124.55  3.000
 6V2  H32C  C3   H31C  106.59  3.000
 6V2  H32C  C3   C4    109.92  3.000
 6V2  H31C  C3   C4    109.52  3.000
 6V2  H32C  C3   N1    108.03  3.000
 6V2  H31C  C3   N1    109.54  3.000
 6V2  C4    C3   N1    113.02  3.000
 6V2  C5    C4   C9    118.46  3.000
 6V2  C5    C4   C3    121.48  3.000
 6V2  C9    C4   C3    120.06  3.000
 6V2  H9    C9   C8    119.38  3.000
 6V2  H9    C9   C4    119.64  3.000
 6V2  C8    C9   C4    120.97  3.000
 6V2  H8    C8   C7    119.53  3.000
 6V2  H8    C8   C9    119.88  3.000
 6V2  C7    C8   C9    120.58  3.000
 6V2  C6    C7   C10   121.84  3.000
 6V2  C6    C7   C8    118.50  3.000
 6V2  C10   C7   C8    119.66  3.000
 6V2  N2    C10  N3    126.08  3.000
 6V2  N2    C10  C7    115.18  3.000
 6V2  N3    C10  C7    118.69  3.000
 6V2  H3    N3   C10   111.11  3.000
 6V2  H22N  N2   H21N  113.57  3.000
 6V2  H22N  N2   C10   117.40  3.000
 6V2  H21N  N2   C10   118.35  3.000
 6V2  H6    C6   C5    118.72  3.000
 6V2  H6    C6   C7    120.51  3.000
 6V2  C5    C6   C7    120.76  3.000
 6V2  H5    C5   C6    118.92  3.000
 6V2  H5    C5   C4    120.35  3.000
 6V2  C6    C5   C4    120.73  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
 6V2  CONST_01  C24   C25  C26  C21    0.00   0.0  0
 6V2  CONST_02  C24   C23  C22  C21    0.00   0.0  0
 6V2  CONST_03  C23   C22  C21  C26    0.00   0.0  0
 6V2  CONST_04  C23   C24  C25  C26    0.00   0.0  0
 6V2  CONST_05  C22   C21  C26  C25    0.00   0.0  0
 6V2  CONST_06  C22   C23  C24  C25    0.00   0.0  0
 6V2  CONST_07  C17   C18  C19  C14    0.00   0.0  0
 6V2  CONST_08  C17   C16  C15  C14    0.00   0.0  0
 6V2  CONST_09  C16   C15  C14  C19    0.00   0.0  0
 6V2  CONST_10  C16   C17  C18  C19    0.00   0.0  0
 6V2  CONST_11  C15   C14  C19  C18    0.00   0.0  0
 6V2  CONST_12  C15   C16  C17  C18    0.00   0.0  0
 6V2  CONST_13  C7    C8   C9   C4     0.00   0.0  0
 6V2  CONST_14  C7    C6   C5   C4     0.00   0.0  0
 6V2  CONST_15  C6    C5   C4   C9     0.00   0.0  0
 6V2  CONST_16  C6    C7   C8   C9     0.00   0.0  0
 6V2  CONST_17  C5    C4   C9   C8     0.00   0.0  0
 6V2  CONST_18  C5    C6   C7   C8     0.00   0.0  0
 6V2  CONST_19  C25   C26  C21  C20  180.00   0.0  0
 6V2  CONST_20  C23   C22  C21  C20  180.00   0.0  0
 6V2  CONST_21  C18   C19  C14  C13  180.00   0.0  0
 6V2  CONST_22  C16   C15  C14  C13  180.00   0.0  0
 6V2  CONST_23  C8    C9   C4   C3   180.00   0.0  0
 6V2  CONST_24  C6    C5   C4   C3   180.00   0.0  0
 6V2  CONST_25  C10   C7   C8   C9   180.00   0.0  0
 6V2  CONST_26  C5    C6   C7   C10  180.00   0.0  0
 6V2  CONST_27  H25   C25  C26  C21  180.00   0.0  0
 6V2  CONST_28  H23   C23  C22  C21  180.00   0.0  0
 6V2  CONST_29  H22   C22  C21  C26  180.00   0.0  0
 6V2  CONST_30  H24   C24  C25  C26  180.00   0.0  0
 6V2  CONST_31  H26   C26  C25  C24  180.00   0.0  0
 6V2  CONST_32  H18   C18  C19  C14  180.00   0.0  0
 6V2  CONST_33  H16   C16  C15  C14  180.00   0.0  0
 6V2  CONST_34  H15   C15  C14  C19  180.00   0.0  0
 6V2  CONST_35  H17   C17  C18  C19  180.00   0.0  0
 6V2  CONST_36  H19   C19  C18  C17  180.00   0.0  0
 6V2  CONST_37  H8    C8   C9   C4   180.00   0.0  0
 6V2  CONST_38  H6    C6   C5   C4   180.00   0.0  0
 6V2  CONST_39  H5    C5   C4   C9   180.00   0.0  0
 6V2  CONST_40  H9    C9   C8   C7   180.00   0.0  0
 6V2  CONST_41  H3    N3   C10  C7   180.00   0.0  0
 6V2  CONST_43  H22N  N2   C10  C7   180.00   0.0  0
 6V2  CONST_44  C     N    C11  C12    0.00   0.0  0
 6V2  CONST_45  C1    N    C11  C12  180.00   0.0  0
 6V2  CONST_46  C     N    C11  O1   180.00   0.0  0
 6V2  CONST_47  C1    N    C11  O1     0.00   0.0  0
 6V2  CONST_48  C3    N1   C2   C1   180.00   0.0  0
 6V2  CONST_49  C3    N1   C2   O      0.00   0.0  0
 6V2  CONST_50  H1    N1   C2   C1     0.00   0.0  0
 6V2  Var_01    C26   C21  C20  S     90.33  30.0  2
 6V2  Var_02    C19   C14  C13  C12   77.31  30.0  2
 6V2  Var_03    C9    C4   C3   N1   141.76  30.0  2
 6V2  Var_04    N3    C10  C7   C8    25.79  30.0  2
 6V2  Var_05    C21   C20  S    O3   -59.85  30.0  3
 6V2  Var_06    C4    C3   N1   C2   112.71  30.0  3
 6V2  Var_07    C12   N4   S    O3   -18.40  30.0  3
 6V2  Var_08    C2    C1   N    C11   69.61  30.0  3
 6V2  Var_09    O     C2   C1   N     20.65  30.0  3
 6V2  Var_10    HC1   C    N    C11   43.88  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
 6V2  chir_01  C12  N4  C13  C11  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
 6V2  plan-1  C20   0.020
 6V2  plan-1  C21   0.020
 6V2  plan-1  C26   0.020
 6V2  plan-1  C25   0.020
 6V2  plan-1  C24   0.020
 6V2  plan-1  C23   0.020
 6V2  plan-1  C22   0.020
 6V2  plan-1  H26   0.020
 6V2  plan-1  H22   0.020
 6V2  plan-1  H25   0.020
 6V2  plan-1  H24   0.020
 6V2  plan-1  H23   0.020
 6V2  plan-2  C13   0.020
 6V2  plan-2  C14   0.020
 6V2  plan-2  C19   0.020
 6V2  plan-2  C18   0.020
 6V2  plan-2  C17   0.020
 6V2  plan-2  C16   0.020
 6V2  plan-2  C15   0.020
 6V2  plan-2  H19   0.020
 6V2  plan-2  H15   0.020
 6V2  plan-2  H18   0.020
 6V2  plan-2  H17   0.020
 6V2  plan-2  H16   0.020
 6V2  plan-3  C3    0.020
 6V2  plan-3  C4    0.020
 6V2  plan-3  C9    0.020
 6V2  plan-3  C8    0.020
 6V2  plan-3  C7    0.020
 6V2  plan-3  C10   0.020
 6V2  plan-3  C6    0.020
 6V2  plan-3  C5    0.020
 6V2  plan-3  H9    0.020
 6V2  plan-3  H5    0.020
 6V2  plan-3  H8    0.020
 6V2  plan-3  H6    0.020
 6V2  plan-4  C12   0.020
 6V2  plan-4  C11   0.020
 6V2  plan-4  O1    0.020
 6V2  plan-4  N     0.020
 6V2  plan-4  C     0.020
 6V2  plan-4  C1    0.020
 6V2  plan-5  C1    0.020
 6V2  plan-5  C2    0.020
 6V2  plan-5  O     0.020
 6V2  plan-5  N1    0.020
 6V2  plan-5  C3    0.020
 6V2  plan-5  H1    0.020
 6V2  plan-6  C7    0.020
 6V2  plan-6  C10   0.020
 6V2  plan-6  N3    0.020
 6V2  plan-6  N2    0.020
 6V2  plan-6  H3    0.020
 6V2  plan-6  H21N  0.020
 6V2  plan-6  H22N  0.020

