# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 00:43:24 2022
#   Inital geometry file: a 153 line input string
#   Ligand name: 2-[[2,5-bis(bromanyl)-4-methyl-phenyl]methylamino]-4-(cyclopentylamino)-~{N}-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(Br)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC4CCCC4)n2)cc1Br
#
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
 V6B  V6B  2-[[2,5-bis(bromanyl)-4-methyl-phenyl]methylamino]-4-(cyclopentylamino)-~{N}-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide  ligand  65  35  .  2022-03-29  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_V6B
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
 V6B  N1   N   NR5   0  -0.497   6.7880  11.3381  -17.2221
 V6B  C2   C   CH2   0  -0.444   7.2552   9.2136  -15.9808
 V6B  O2   O   O     0  -0.494   6.7124  10.1208  -19.1694
 V6B  C4   C   CH2   0  -0.304   7.3099  12.6204  -16.8106
 V6B  N4   N   N     0  -0.516  10.9440   4.8375  -12.4214
 V6B  C5   C   CH2   0  -0.200   7.5177  13.2911  -18.1699
 V6B  C6   C   CR5   0   0.706   6.9640  11.1213  -18.5388
 V6B  C17  C   CR6   0  -0.161  11.0899   1.0674  -10.9714
 V6B  C16  C   CR16  0  -0.264  10.0353   0.1702  -11.0413
 V6B  C14  C   CR6   0   0.140   9.3522  -0.0542  -12.2323
 V6B  C15  C   CH3   0  -0.724   8.2159  -1.0286  -12.2767
 V6B  C13  C   CR6   0  -0.162   9.7906   0.6646  -13.3429
 V6B  BR   BR  BR    0  -0.042   8.9275   0.4353  -15.0092
 V6B  C12  C   CR16  0  -0.249  10.8452   1.5589  -13.2751
 V6B  C11  C   CR6   0   0.133  11.5199   1.7867  -12.0816
 V6B  C10  C   CH2   0  -0.332  12.6719   2.7669  -12.0188
 V6B  C9   C   CR6   0   0.604  11.9361   4.7184  -13.2870
 V6B  N2   N   N     0  -0.484  12.2096   5.5508  -14.3037
 V6B  C8   C   CR16  0  -0.052  11.3676   6.5584  -14.4335
 V6B  C18  C   CR6   0   0.569  10.1024   5.8644  -12.5498
 V6B  N5   N   NH1   0  -0.678   9.1261   5.9617  -11.6482
 V6B  C19  C   CR15  0  -0.055   8.8799   4.9857  -10.6120
 V6B  C23  C   CH2   0  -0.445   8.1280   3.7319  -11.0680
 V6B  C22  C   CH2   0  -0.452   7.6139   3.1139   -9.7618
 V6B  C21  C   CH2   0  -0.449   7.5620   4.2748   -8.7363
 V6B  C20  C   CH2   0  -0.458   7.9837   5.5312   -9.5055
 V6B  C7   C   CR6   0  -0.274  10.2652   6.7979  -13.6229
 V6B  C    C   C     0   0.575   9.3339   7.9233  -13.8298
 V6B  O    O   O     0  -0.517   8.4936   8.2314  -12.9806
 V6B  N    N   NH1   0  -0.658   9.4365   8.6156  -14.9809
 V6B  C1   C   CH2   0  -0.286   8.5433   9.7004  -15.3241
 V6B  C3   C   CH2   0  -0.308   6.2768  10.3335  -16.3151
 V6B  O1   O   O     0  -0.474   7.4848  12.2192  -19.1155
 V6B  H1   H   HCH2  0   0.242   6.7452   8.5211  -15.3069
 V6B  H2   H   HCH2  0   0.235   7.4975   8.6518  -16.8854
 V6B  H4   H   HCH2  0   0.251   8.2432  12.5221  -16.2498
 V6B  H5   H   HCH2  0   0.267   6.5974  13.1644  -16.1899
 V6B  H6   H   HCH2  0   0.257   8.4726  13.8061  -18.2486
 V6B  H7   H   HCH2  0   0.251   6.7159  13.9935  -18.4031
 V6B  H8   H   HCR6  0   0.281   9.7253  -0.3729  -10.1573
 V6B  H9   H   HCH3  0   0.255   8.4062  -1.8324  -12.9891
 V6B  H10  H   HCH3  0   0.258   8.0597  -1.4799  -11.2989
 V6B  H11  H   HCH3  0   0.255   7.2845  -0.5443  -12.5738
 V6B  H12  H   HCR6  0   0.280  11.1574   2.0992  -14.1594
 V6B  H13  H   HCH2  0   0.288  13.6118   2.2141  -11.9706
 V6B  H14  H   HCH2  0   0.259  12.6029   3.3482  -11.0973
 V6B  H15  H   HCR6  0   0.255  11.6060   7.2385  -15.2457
 V6B  H16  H   HNH1  0   0.410   8.4948   6.7451  -11.7585
 V6B  H17  H   HCR5  0   0.237   9.8371   4.6849  -10.1766
 V6B  H18  H   HCH2  0   0.220   7.2939   4.0390  -11.7052
 V6B  H19  H   HCH2  0   0.244   8.7538   3.0529  -11.6482
 V6B  H20  H   HCH2  0   0.231   6.6399   2.6445   -9.8996
 V6B  H21  H   HCH2  0   0.228   8.2899   2.3304   -9.4149
 V6B  H22  H   HCH2  0   0.233   6.5756   4.3887   -8.2870
 V6B  H23  H   HCH2  0   0.230   8.2594   4.0867   -7.9190
 V6B  H24  H   HCH2  0   0.242   8.4842   6.2692   -8.8771
 V6B  H25  H   HCH2  0   0.226   7.1111   6.0190   -9.9523
 V6B  H26  H   HNH1  0   0.402  10.0099   8.2628  -15.7275
 V6B  H27  H   HCH2  0   0.251   9.0887  10.3595  -16.0006
 V6B  H28  H   HCH2  0   0.243   8.3189  10.2781  -14.4270
 V6B  H29  H   HCH2  0   0.257   5.9731  10.8509  -15.4037
 V6B  H30  H   HCH2  0   0.263   5.3701   9.9018  -16.7424
 V6B  N3   N   NH1   0  -0.659  12.7535   3.6578  -13.1404
 V6B  BR1  BR  BR    0  -0.040  11.9458   1.2814   -9.2967
 V6B  H3   H   HNH1  0   0.401  13.5270   3.5787  -13.7788

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
 V6B  C5   O1   single    1.430  0.020  1.430
 V6B  C5   C4   single    1.530  0.020  1.530
 V6B  O1   C6   single    1.345  0.020  1.345
 V6B  C4   N1   single    1.444  0.020  1.444
 V6B  C6   O2   double    1.209  0.020  1.209
 V6B  C6   N1   single    1.346  0.020  1.346
 V6B  N1   C3   single    1.447  0.020  1.447
 V6B  C3   C2   single    1.524  0.020  1.524
 V6B  C1   C2   single    1.526  0.020  1.526
 V6B  C1   N    single    1.446  0.020  1.446
 V6B  BR   C13  single    1.891  0.020  1.891
 V6B  N    C    single    1.347  0.020  1.347
 V6B  C8   N2   aromatic  1.320  0.020  1.320
 V6B  C8   C7   aromatic  1.389  0.020  1.389
 V6B  N2   C9   aromatic  1.342  0.020  1.342
 V6B  C    C7   single    1.475  0.020  1.475
 V6B  C    O    double    1.234  0.020  1.234
 V6B  C7   C18  aromatic  1.432  0.020  1.432
 V6B  C13  C12  aromatic  1.384  0.020  1.384
 V6B  C13  C14  aromatic  1.394  0.020  1.394
 V6B  C12  C11  aromatic  1.390  0.020  1.390
 V6B  C9   N3   single    1.347  0.020  1.347
 V6B  C9   N4   aromatic  1.322  0.020  1.322
 V6B  N3   C10  single    1.435  0.020  1.435
 V6B  C18  N4   aromatic  1.334  0.020  1.334
 V6B  C18  N5   single    1.332  0.020  1.332
 V6B  C15  C14  single    1.497  0.020  1.497
 V6B  C14  C16  aromatic  1.391  0.020  1.391
 V6B  C11  C10  single    1.514  0.020  1.514
 V6B  C11  C17  aromatic  1.391  0.020  1.391
 V6B  N5   C19  single    1.445  0.020  1.445
 V6B  C23  C19  single    1.531  0.020  1.531
 V6B  C23  C22  single    1.534  0.020  1.534
 V6B  C16  C17  aromatic  1.386  0.020  1.386
 V6B  C17  BR1  single    1.893  0.020  1.893
 V6B  C19  C20  single    1.525  0.020  1.525
 V6B  C22  C21  single    1.550  0.020  1.550
 V6B  C20  C21  single    1.532  0.020  1.532
 V6B  C2   H1   single    0.970  0.020  1.090
 V6B  C2   H2   single    0.970  0.020  1.090
 V6B  N3   H3   single    0.860  0.020  1.020
 V6B  C4   H4   single    0.970  0.020  1.090
 V6B  C4   H5   single    0.970  0.020  1.090
 V6B  C5   H6   single    0.970  0.020  1.090
 V6B  C5   H7   single    0.970  0.020  1.090
 V6B  C16  H8   single    0.930  0.020  1.080
 V6B  C15  H9   single    0.970  0.020  1.090
 V6B  C15  H10  single    0.970  0.020  1.090
 V6B  C15  H11  single    0.970  0.020  1.090
 V6B  C12  H12  single    0.930  0.020  1.080
 V6B  C10  H13  single    0.970  0.020  1.090
 V6B  C10  H14  single    0.970  0.020  1.090
 V6B  C8   H15  single    0.930  0.020  1.080
 V6B  N5   H16  single    0.860  0.020  1.020
 V6B  C19  H17  single    0.970  0.020  1.090
 V6B  C23  H18  single    0.970  0.020  1.090
 V6B  C23  H19  single    0.970  0.020  1.090
 V6B  C22  H20  single    0.970  0.020  1.090
 V6B  C22  H21  single    0.970  0.020  1.090
 V6B  C21  H22  single    0.970  0.020  1.090
 V6B  C21  H23  single    0.970  0.020  1.090
 V6B  C20  H24  single    0.970  0.020  1.090
 V6B  C20  H25  single    0.970  0.020  1.090
 V6B  N    H26  single    0.860  0.020  1.020
 V6B  C1   H27  single    0.970  0.020  1.090
 V6B  C1   H28  single    0.970  0.020  1.090
 V6B  C3   H29  single    0.970  0.020  1.090
 V6B  C3   H30  single    0.970  0.020  1.090

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
 V6B  C3   N1   C6   123.20  3.000
 V6B  C3   N1   C4   124.44  3.000
 V6B  C6   N1   C4   111.99  3.000
 V6B  H2   C2   H1   106.76  3.000
 V6B  H2   C2   C3   109.80  3.000
 V6B  H1   C2   C3   107.54  3.000
 V6B  H2   C2   C1   109.47  3.000
 V6B  H1   C2   C1   109.32  3.000
 V6B  C3   C2   C1   113.70  3.000
 V6B  H5   C4   H4   108.10  3.000
 V6B  H5   C4   C5   112.07  3.000
 V6B  H4   C4   C5   112.28  3.000
 V6B  H5   C4   N1   111.66  3.000
 V6B  H4   C4   N1   112.01  3.000
 V6B  C5   C4   N1   100.67  3.000
 V6B  C18  N4   C9   118.67  3.000
 V6B  H7   C5   H6   108.95  3.000
 V6B  H7   C5   O1   108.93  3.000
 V6B  H6   C5   O1   109.11  3.000
 V6B  H7   C5   C4   111.86  3.000
 V6B  H6   C5   C4   113.02  3.000
 V6B  O1   C5   C4   104.82  3.000
 V6B  O1   C6   O2   122.17  3.000
 V6B  O2   C6   N1   128.04  3.000
 V6B  O1   C6   N1   109.79  3.000
 V6B  C11  C17  C16  121.98  3.000
 V6B  C16  C17  BR1  117.50  3.000
 V6B  C11  C17  BR1  120.52  3.000
 V6B  H8   C16  C14  118.52  3.000
 V6B  H8   C16  C17  120.08  3.000
 V6B  C14  C16  C17  121.40  3.000
 V6B  C13  C14  C15  123.41  3.000
 V6B  C15  C14  C16  120.20  3.000
 V6B  C13  C14  C16  116.39  3.000
 V6B  H11  C15  H10  107.83  3.000
 V6B  H11  C15  H9   107.35  3.000
 V6B  H10  C15  H9   107.83  3.000
 V6B  H11  C15  C14  111.54  3.000
 V6B  H10  C15  C14  110.62  3.000
 V6B  H9   C15  C14  111.50  3.000
 V6B  C12  C13  BR   117.99  3.000
 V6B  C12  C13  C14  122.26  3.000
 V6B  BR   C13  C14  119.75  3.000
 V6B  H12  C12  C11  118.68  3.000
 V6B  H12  C12  C13  120.14  3.000
 V6B  C11  C12  C13  121.18  3.000
 V6B  C10  C11  C12  120.74  3.000
 V6B  C10  C11  C17  122.48  3.000
 V6B  C12  C11  C17  116.78  3.000
 V6B  H14  C10  H13  106.67  3.000
 V6B  H14  C10  C11  109.37  3.000
 V6B  H13  C10  C11  109.22  3.000
 V6B  H14  C10  N3   109.44  3.000
 V6B  H13  C10  N3   107.46  3.000
 V6B  C11  C10  N3   114.39  3.000
 V6B  N2   C9   N4   126.37  3.000
 V6B  N4   C9   N3   117.07  3.000
 V6B  N2   C9   N3   116.55  3.000
 V6B  C8   N2   C9   114.71  3.000
 V6B  H15  C8   C7   120.19  3.000
 V6B  H15  C8   N2   114.31  3.000
 V6B  C7   C8   N2   125.50  3.000
 V6B  C7   C18  N5   122.88  3.000
 V6B  N5   C18  N4   116.96  3.000
 V6B  C7   C18  N4   120.16  3.000
 V6B  H16  N5   C19  119.65  3.000
 V6B  H16  N5   C18  116.09  3.000
 V6B  C19  N5   C18  124.12  3.000
 V6B  H17  C19  C20  108.90  3.000
 V6B  H17  C19  C23  108.84  3.000
 V6B  C20  C19  C23  102.73  3.000
 V6B  H17  C19  N5   108.80  3.000
 V6B  C20  C19  N5   112.27  3.000
 V6B  C23  C19  N5   115.04  3.000
 V6B  H19  C23  H18  107.60  3.000
 V6B  H19  C23  C22  113.24  3.000
 V6B  H18  C23  C22  110.71  3.000
 V6B  H19  C23  C19  112.73  3.000
 V6B  H18  C23  C19  108.54  3.000
 V6B  C22  C23  C19  103.94  3.000
 V6B  H21  C22  H20  106.53  3.000
 V6B  H21  C22  C21  110.38  3.000
 V6B  H20  C22  C21  112.11  3.000
 V6B  H21  C22  C23  110.63  3.000
 V6B  H20  C22  C23  111.43  3.000
 V6B  C21  C22  C23  105.84  3.000
 V6B  H23  C21  H22  106.73  3.000
 V6B  H23  C21  C20  109.97  3.000
 V6B  H22  C21  C20  111.74  3.000
 V6B  H23  C21  C22  110.19  3.000
 V6B  H22  C21  C22  112.42  3.000
 V6B  C20  C21  C22  105.83  3.000
 V6B  H25  C20  H24  107.42  3.000
 V6B  H25  C20  C21  110.54  3.000
 V6B  H24  C20  C21  113.06  3.000
 V6B  H25  C20  C19  109.37  3.000
 V6B  H24  C20  C19  112.98  3.000
 V6B  C21  C20  C19  103.46  3.000
 V6B  C    C7   C18  122.06  3.000
 V6B  C18  C7   C8   114.53  3.000
 V6B  C    C7   C8   123.41  3.000
 V6B  N    C    O    120.77  3.000
 V6B  O    C    C7   121.59  3.000
 V6B  N    C    C7   117.63  3.000
 V6B  H26  N    C1   116.05  3.000
 V6B  H26  N    C    119.84  3.000
 V6B  C1   N    C    122.76  3.000
 V6B  H28  C1   H27  107.04  3.000
 V6B  H28  C1   N    109.22  3.000
 V6B  H27  C1   N    106.96  3.000
 V6B  H28  C1   C2   110.45  3.000
 V6B  H27  C1   C2   110.37  3.000
 V6B  N    C1   C2   112.60  3.000
 V6B  H30  C3   H29  106.46  3.000
 V6B  H30  C3   C2   109.18  3.000
 V6B  H29  C3   C2   110.11  3.000
 V6B  H30  C3   N1   108.83  3.000
 V6B  H29  C3   N1   107.02  3.000
 V6B  C2   C3   N1   114.89  3.000
 V6B  C6   O1   C5   109.71  3.000
 V6B  H3   N3   C9   117.36  3.000
 V6B  H3   N3   C10  119.40  3.000
 V6B  C9   N3   C10  122.64  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
 V6B  CONST_01  C8   N2   C9   N4      0.00   0.0  0
 V6B  CONST_02  C8   C7   C18  N4      0.00   0.0  0
 V6B  CONST_03  C13  C12  C11  C17     0.00   0.0  0
 V6B  CONST_04  C13  C14  C16  C17     0.00   0.0  0
 V6B  CONST_05  C12  C13  C14  C16     0.00   0.0  0
 V6B  CONST_06  C12  C11  C17  C16     0.00   0.0  0
 V6B  CONST_07  C11  C12  C13  C14     0.00   0.0  0
 V6B  CONST_08  C11  C17  C16  C14     0.00   0.0  0
 V6B  CONST_09  C7   C8   N2   C9      0.00   0.0  0
 V6B  CONST_10  C7   C18  N4   C9      0.00   0.0  0
 V6B  CONST_11  C18  C7   C8   N2      0.00   0.0  0
 V6B  CONST_12  C18  N4   C9   N2      0.00   0.0  0
 V6B  CONST_13  C8   N2   C9   N3    180.00   0.0  0
 V6B  CONST_14  C18  N4   C9   N3    180.00   0.0  0
 V6B  CONST_15  C    C7   C18  N4    180.00   0.0  0
 V6B  CONST_16  C12  C11  C17  BR1   180.00   0.0  0
 V6B  CONST_17  C14  C16  C17  BR1   180.00   0.0  0
 V6B  CONST_18  C15  C14  C16  C17   180.00   0.0  0
 V6B  CONST_19  BR   C13  C14  C16   180.00   0.0  0
 V6B  CONST_20  C10  C11  C17  C16   180.00   0.0  0
 V6B  CONST_21  C12  C13  C14  C15   180.00   0.0  0
 V6B  CONST_22  C10  C11  C12  C13   180.00   0.0  0
 V6B  CONST_23  C11  C12  C13  BR    180.00   0.0  0
 V6B  CONST_24  N5   C18  N4   C9    180.00   0.0  0
 V6B  CONST_25  C    C7   C8   N2    180.00   0.0  0
 V6B  CONST_26  N5   C18  C7   C8    180.00   0.0  0
 V6B  CONST_27  C19  N5   C18  N4      0.00   0.0  0
 V6B  CONST_28  C7   C18  N5   C19   180.00   0.0  0
 V6B  CONST_29  H12  C12  C11  C17   180.00   0.0  0
 V6B  CONST_30  H8   C16  C14  C13   180.00   0.0  0
 V6B  CONST_31  H15  C8   N2   C9    180.00   0.0  0
 V6B  CONST_32  C10  N3   C9   N4      0.00   0.0  0
 V6B  CONST_33  N2   C9   N3   C10   180.00   0.0  0
 V6B  CONST_34  H3   N3   C9   N4    180.00   0.0  0
 V6B  CONST_35  H16  N5   C18  N4    180.00   0.0  0
 V6B  CONST_36  C1   N    C    C7    180.00   0.0  0
 V6B  CONST_37  H26  N    C    C7      0.00   0.0  0
 V6B  CONST_38  C1   N    C    O       0.00   0.0  0
 V6B  Var_01    O1   C5   C4   N1    -16.74  30.0  1
 V6B  Var_02    O1   C6   N1   C4     -4.94  30.0  1
 V6B  Var_03    C6   N1   C4   C5     13.61  30.0  1
 V6B  Var_04    C21  C22  C23  C19    22.99  30.0  1
 V6B  Var_05    C22  C21  C20  C19   -27.32  30.0  1
 V6B  Var_06    C20  C21  C22  C23     2.62  30.0  1
 V6B  Var_07    C12  C11  C10  N3     15.85  30.0  3
 V6B  Var_08    C9   N3   C10  C11    76.48  30.0  1
 V6B  Var_09    N    C    C7   C8     11.08  30.0  2
 V6B  Var_10    H9   C15  C14  C16  -120.49  30.0  2
 V6B  Var_11    C1   C2   C3   N1     59.69  30.0  3
 V6B  Var_12    C    N    C1   C2    -84.95  30.0  3
 V6B  Var_13    C3   C2   C1   N     178.27  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
 V6B  chir_01  C19  N5  C23  C20  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
 V6B  plan-1  N1   0.020
 V6B  plan-1  O2   0.020
 V6B  plan-1  C6   0.020
 V6B  plan-1  O1   0.020
 V6B  plan-2  C18  0.020
 V6B  plan-2  N5   0.020
 V6B  plan-2  C19  0.020
 V6B  plan-2  H16  0.020
 V6B  plan-3  C17  0.020
 V6B  plan-3  C16  0.020
 V6B  plan-3  C14  0.020
 V6B  plan-3  C15  0.020
 V6B  plan-3  C13  0.020
 V6B  plan-3  BR   0.020
 V6B  plan-3  C12  0.020
 V6B  plan-3  C11  0.020
 V6B  plan-3  C10  0.020
 V6B  plan-3  H8   0.020
 V6B  plan-3  H12  0.020
 V6B  plan-3  BR1  0.020
 V6B  plan-4  N4   0.020
 V6B  plan-4  C9   0.020
 V6B  plan-4  N2   0.020
 V6B  plan-4  C8   0.020
 V6B  plan-4  C18  0.020
 V6B  plan-4  N5   0.020
 V6B  plan-4  C7   0.020
 V6B  plan-4  C    0.020
 V6B  plan-4  H15  0.020
 V6B  plan-4  N3   0.020
 V6B  plan-5  C10  0.020
 V6B  plan-5  C9   0.020
 V6B  plan-5  N3   0.020
 V6B  plan-5  H3   0.020
 V6B  plan-6  C7   0.020
 V6B  plan-6  C    0.020
 V6B  plan-6  O    0.020
 V6B  plan-6  N    0.020
 V6B  plan-6  C1   0.020
 V6B  plan-6  H26  0.020
 V6B  plan-7  N1   0.020
 V6B  plan-7  C4   0.020
 V6B  plan-7  C6   0.020
 V6B  plan-7  C3   0.020

