# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 19:06:53 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: 5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-({1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl}oxy)-3,4-dihydroisoquinolin-1(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC1=C(CN2CCc3c(Cl)cc(OC4CCN(CC4)C(=O)[C@@H](C)O)c(Cl)c3C2=O)C(=O)NC(=C1)C
#
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
 6BN  6BN  5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-({1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl}oxy)-3,4-dihydroisoquinolin-1(2H)-one  ligand  67  36  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6BN
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
 6BN  C4   C   CR66  0   0.157   0.8917  -2.4521   0.6803
 6BN  C5   C   CR66  0   0.009   1.1272  -1.0822   0.8599
 6BN  C6   C   CR6   0  -0.232   0.0607  -0.1969   0.9702
 6BN  C8   C   CR6   0   0.558   2.5493  -0.6247   1.0294
 6BN  C10  C   C     0  -0.281   3.1153  -2.5548  -0.3391
 6BN  C13  C   CR6   0  -0.175   5.1908   0.3124  -0.2636
 6BN  C15  C   CR16  0  -0.476   5.8967   2.6127  -0.4959
 6BN  C22  C   CH3   0  -0.658   7.2871   1.1477   2.1586
 6BN  C26  C   CH1   0   0.016  -3.5963  -0.0818   0.9463
 6BN  C28  C   CH2   0  -0.339  -5.4951  -0.5555  -0.6071
 6BN  C1   C   CR6   0   0.485  -1.2619  -0.6601   0.9522
 6BN  C2   C   CR16  0  -0.339  -1.4914  -2.0248   0.8435
 6BN  C3   C   CR6   0  -0.128  -0.4204  -2.8926   0.7044
 6BN  CL7  CL  CL    0  -0.086   0.2726   1.5107   1.0635
 6BN  N9   N   NR6   0  -0.466   3.4834  -1.3571   0.3994
 6BN  C11  C   C     0  -0.515   2.0743  -3.3383   0.4328
 6BN  C12  C   CH2   0  -0.387   4.8805  -0.9465   0.4972
 6BN  C14  C   CR6   0   0.242   5.6192   1.4798   0.3159
 6BN  C16  C   CR6   0   0.393   5.7332   2.5519  -1.8429
 6BN  N17  N   NR16  0  -0.699   5.3165   1.3838  -2.3901
 6BN  C18  C   CR6   0   0.536   5.0425   0.2248  -1.6958
 6BN  O19  O   O     0  -0.506   4.7082  -0.7890  -2.3104
 6BN  O23  O   O     0  -0.462   2.8212   0.3314   1.7384
 6BN  CL   CL  CL    0  -0.114  -0.7723  -4.5816   0.5506
 6BN  O25  O   O2    0  -0.471  -2.2189   0.2663   1.0651
 6BN  C27  C   CH2   0  -0.466  -3.9892  -0.3402  -0.5026
 6BN  N29  N   NT    0  -0.444  -6.2100   0.5783  -0.0461
 6BN  C30  C   CH2   0  -0.334  -5.8839   0.8214   1.3503
 6BN  C31  C   CH2   0  -0.451  -4.3916   1.0803   1.5171
 6BN  C32  C   C     0   0.513  -6.9640   1.4485  -0.7376
 6BN  C33  C   CH1   0  -0.066  -7.3091   1.1459  -2.2008
 6BN  C34  C   CH3   0  -0.686  -8.3985   0.0746  -2.2499
 6BN  O35  O   OH1   0  -0.667  -7.7225   2.3308  -2.8234
 6BN  O36  O   O     0  -0.507  -7.4515   2.4561  -0.2342
 6BN  H1   H   H     0   0.251   2.7372  -2.3007  -1.3318
 6BN  H2   H   H     0   0.262   4.0113  -3.1556  -0.4767
 6BN  H3   H   HCR6  0   0.261   6.2359   3.5339  -0.0428
 6BN  H4   H   HCH3  0   0.264   6.6761   3.4139  -3.5618
 6BN  H5   H   HCH3  0   0.267   5.0442   3.9979  -3.2581
 6BN  H6   H   HCH3  0   0.265   6.3773   4.5452  -2.2388
 6BN  H7   H   HCH2  0   0.261   5.1364   1.0618   2.3590
 6BN  H8   H   HCH2  0   0.249   5.7666   2.6650   2.0722
 6BN  H9   H   HCH3  0   0.228   7.4235   0.0885   1.9363
 6BN  H10  H   HCH3  0   0.230   8.0483   1.7035   1.6101
 6BN  H11  H   HCH3  0   0.237   7.4704   1.2904   3.2237
 6BN  H12  H   HCH1  0   0.240  -3.8101  -0.9701   1.5547
 6BN  H13  H   HCH2  0   0.279  -5.7693  -0.7252  -1.6433
 6BN  H14  H   HCH2  0   0.262  -5.7877  -1.4555  -0.0575
 6BN  H15  H   HCR6  0   0.306  -2.4951  -2.4252   0.8487
 6BN  H16  H   H     0   0.270   2.4926  -3.7034   1.3761
 6BN  H17  H   H     0   0.266   1.7857  -4.2138  -0.1476
 6BN  H18  H   HCH2  0   0.270   5.4759  -1.7713   0.1046
 6BN  H19  H   HCH2  0   0.267   5.1548  -0.8429   1.5467
 6BN  H20  H   HNR6  0   0.413   5.2123   1.3304  -3.3952
 6BN  H21  H   HCH2  0   0.252  -3.7009   0.5185  -1.1152
 6BN  H22  H   HCH2  0   0.263  -3.4796  -1.2166  -0.9071
 6BN  H23  H   HCH2  0   0.279  -6.4601   1.6644   1.7191
 6BN  H24  H   HCH2  0   0.255  -6.1796  -0.0577   1.9313
 6BN  H25  H   HCH2  0   0.261  -4.1659   1.2085   2.5775
 6BN  H26  H   HCH2  0   0.247  -4.1192   2.0061   1.0029
 6BN  H27  H   HCH1  0   0.248  -6.4279   0.7951  -2.7435
 6BN  H28  H   HCH3  0   0.251  -8.6872  -0.1167  -3.2832
 6BN  H29  H   HCH3  0   0.236  -8.0674  -0.8696  -1.8178
 6BN  H30  H   HCH3  0   0.236  -9.2843   0.4009  -1.7019
 6BN  H31  H   HOH1  0   0.440  -8.1215   2.8791  -2.1337
 6BN  C20  C   CH3   0  -0.729   5.9731   3.6901  -2.7745
 6BN  C21  C   CH2   0  -0.541   5.8798   1.6163   1.7896

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
 6BN  O19  C18  double    1.232  0.020  1.232
 6BN  CL   C3   single    1.732  0.020  1.732
 6BN  C11  C10  single    1.514  0.020  1.514
 6BN  C11  C4   single    1.498  0.020  1.498
 6BN  C10  N9   single    1.454  0.020  1.454
 6BN  C18  N17  single    1.379  0.020  1.379
 6BN  C18  C13  single    1.442  0.020  1.442
 6BN  C4   C3   aromatic  1.384  0.020  1.384
 6BN  C4   C5   aromatic  1.402  0.020  1.402
 6BN  C3   C2   aromatic  1.385  0.020  1.385
 6BN  C12  N9   single    1.459  0.020  1.459
 6BN  C12  C13  single    1.503  0.020  1.503
 6BN  N9   C8   single    1.344  0.020  1.344
 6BN  N17  C16  single    1.356  0.020  1.356
 6BN  C13  C14  double    1.372  0.020  1.372
 6BN  C8   C5   single    1.503  0.020  1.503
 6BN  C8   O23  double    1.221  0.020  1.221
 6BN  C2   C1   aromatic  1.388  0.020  1.388
 6BN  C5   C6   aromatic  1.390  0.020  1.390
 6BN  C16  C20  single    1.490  0.020  1.490
 6BN  C16  C15  double    1.358  0.020  1.358
 6BN  C1   C6   aromatic  1.402  0.020  1.402
 6BN  C1   O25  single    1.337  0.020  1.337
 6BN  C6   CL7  single    1.723  0.020  1.723
 6BN  C14  C15  single    1.421  0.020  1.421
 6BN  C14  C21  single    1.503  0.020  1.503
 6BN  C27  C28  single    1.525  0.020  1.525
 6BN  C27  C26  single    1.523  0.020  1.523
 6BN  C28  N29  single    1.453  0.020  1.453
 6BN  O25  C26  single    1.426  0.020  1.426
 6BN  C21  C22  single    1.528  0.020  1.528
 6BN  C26  C31  single    1.520  0.020  1.520
 6BN  C34  C33  single    1.529  0.020  1.529
 6BN  C33  O35  single    1.401  0.020  1.401
 6BN  C33  C32  single    1.534  0.020  1.534
 6BN  N29  C32  single    1.343  0.020  1.343
 6BN  N29  C30  single    1.454  0.020  1.454
 6BN  C31  C30  single    1.524  0.020  1.524
 6BN  C32  O36  double    1.227  0.020  1.227
 6BN  C10  H1   single    0.970  0.020  1.090
 6BN  C10  H2   single    0.970  0.020  1.090
 6BN  C15  H3   single    0.930  0.020  1.080
 6BN  C20  H4   single    0.970  0.020  1.090
 6BN  C20  H5   single    0.970  0.020  1.090
 6BN  C20  H6   single    0.970  0.020  1.090
 6BN  C21  H7   single    0.970  0.020  1.090
 6BN  C21  H8   single    0.970  0.020  1.090
 6BN  C22  H9   single    0.970  0.020  1.090
 6BN  C22  H10  single    0.970  0.020  1.090
 6BN  C22  H11  single    0.970  0.020  1.090
 6BN  C26  H12  single    0.970  0.020  1.090
 6BN  C28  H13  single    0.970  0.020  1.090
 6BN  C28  H14  single    0.970  0.020  1.090
 6BN  C2   H15  single    0.930  0.020  1.080
 6BN  C11  H16  single    0.970  0.020  1.090
 6BN  C11  H17  single    0.970  0.020  1.090
 6BN  C12  H18  single    0.970  0.020  1.090
 6BN  C12  H19  single    0.970  0.020  1.090
 6BN  N17  H20  single    0.860  0.020  1.020
 6BN  C27  H21  single    0.970  0.020  1.090
 6BN  C27  H22  single    0.970  0.020  1.090
 6BN  C30  H23  single    0.970  0.020  1.090
 6BN  C30  H24  single    0.970  0.020  1.090
 6BN  C31  H25  single    0.970  0.020  1.090
 6BN  C31  H26  single    0.970  0.020  1.090
 6BN  C33  H27  single    0.970  0.020  1.090
 6BN  C34  H28  single    0.970  0.020  1.090
 6BN  C34  H29  single    0.970  0.020  1.090
 6BN  C34  H30  single    0.970  0.020  1.090
 6BN  O35  H31  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
 6BN  C11  C4   C3   124.25  3.000
 6BN  C3   C4   C5   117.91  3.000
 6BN  C11  C4   C5   117.82  3.000
 6BN  C8   C5   C6   121.52  3.000
 6BN  C6   C5   C4   120.24  3.000
 6BN  C8   C5   C4   118.09  3.000
 6BN  CL7  C6   C1   116.37  3.000
 6BN  CL7  C6   C5   122.75  3.000
 6BN  C1   C6   C5   120.83  3.000
 6BN  O23  C8   N9   122.98  3.000
 6BN  O23  C8   C5   120.95  3.000
 6BN  N9   C8   C5   116.03  3.000
 6BN  H2   C10  H1   107.38  3.000
 6BN  H2   C10  C11  110.18  3.000
 6BN  H1   C10  C11  110.23  3.000
 6BN  H2   C10  N9   108.09  3.000
 6BN  H1   C10  N9   110.95  3.000
 6BN  C11  C10  N9   109.95  3.000
 6BN  C18  C13  C14  120.21  3.000
 6BN  C14  C13  C12  124.28  3.000
 6BN  C18  C13  C12  115.49  3.000
 6BN  H3   C15  C16  119.44  3.000
 6BN  H3   C15  C14  120.08  3.000
 6BN  C16  C15  C14  120.48  3.000
 6BN  H11  C22  H10  107.90  3.000
 6BN  H11  C22  H9   107.77  3.000
 6BN  H10  C22  H9   107.76  3.000
 6BN  H11  C22  C21  110.52  3.000
 6BN  H10  C22  C21  111.41  3.000
 6BN  H9   C22  C21  111.32  3.000
 6BN  H12  C26  C31  107.98  3.000
 6BN  H12  C26  C27  109.86  3.000
 6BN  C31  C26  C27  110.61  3.000
 6BN  H12  C26  O25  109.85  3.000
 6BN  C31  C26  O25  106.72  3.000
 6BN  C27  C26  O25  111.71  3.000
 6BN  H14  C28  H13  106.46  3.000
 6BN  H14  C28  N29  108.44  3.000
 6BN  H13  C28  N29  111.49  3.000
 6BN  H14  C28  C27  110.22  3.000
 6BN  H13  C28  C27  109.69  3.000
 6BN  N29  C28  C27  110.44  3.000
 6BN  O25  C1   C2   124.72  3.000
 6BN  O25  C1   C6   116.46  3.000
 6BN  C2   C1   C6   118.81  3.000
 6BN  H15  C2   C3   119.10  3.000
 6BN  H15  C2   C1   121.16  3.000
 6BN  C3   C2   C1   119.73  3.000
 6BN  CL   C3   C2   117.56  3.000
 6BN  C2   C3   C4   122.35  3.000
 6BN  CL   C3   C4   120.09  3.000
 6BN  C12  N9   C10  120.53  3.000
 6BN  C12  N9   C8   118.73  3.000
 6BN  C10  N9   C8   120.72  3.000
 6BN  H17  C11  H16  107.00  3.000
 6BN  H17  C11  C10  109.04  3.000
 6BN  H16  C11  C10  110.44  3.000
 6BN  H17  C11  C4   110.75  3.000
 6BN  H16  C11  C4   110.89  3.000
 6BN  C10  C11  C4   108.71  3.000
 6BN  H19  C12  H18  106.34  3.000
 6BN  H19  C12  N9   109.41  3.000
 6BN  H18  C12  N9   106.61  3.000
 6BN  H19  C12  C13  110.84  3.000
 6BN  H18  C12  C13  109.78  3.000
 6BN  N9   C12  C13  113.53  3.000
 6BN  C21  C14  C15  116.99  3.000
 6BN  C21  C14  C13  123.07  3.000
 6BN  C15  C14  C13  119.87  3.000
 6BN  N17  C16  C20  117.08  3.000
 6BN  C20  C16  C15  124.49  3.000
 6BN  N17  C16  C15  118.42  3.000
 6BN  H20  N17  C18  115.81  3.000
 6BN  H20  N17  C16  118.56  3.000
 6BN  C18  N17  C16  125.61  3.000
 6BN  O19  C18  N17  119.64  3.000
 6BN  N17  C18  C13  115.37  3.000
 6BN  O19  C18  C13  124.98  3.000
 6BN  C1   O25  C26  121.03  3.000
 6BN  H22  C27  H21  107.44  3.000
 6BN  H22  C27  C28  108.81  3.000
 6BN  H21  C27  C28  109.44  3.000
 6BN  H22  C27  C26  111.61  3.000
 6BN  H21  C27  C26  109.37  3.000
 6BN  C28  C27  C26  110.11  3.000
 6BN  C32  N29  C30  120.79  3.000
 6BN  C30  N29  C28  113.01  3.000
 6BN  C32  N29  C28  125.66  3.000
 6BN  H24  C30  H23  107.45  3.000
 6BN  H24  C30  C31  110.06  3.000
 6BN  H23  C30  C31  110.53  3.000
 6BN  H24  C30  N29  108.35  3.000
 6BN  H23  C30  N29  109.69  3.000
 6BN  C31  C30  N29  110.67  3.000
 6BN  H26  C31  H25  107.81  3.000
 6BN  H26  C31  C30  109.66  3.000
 6BN  H25  C31  C30  109.19  3.000
 6BN  H26  C31  C26  109.91  3.000
 6BN  H25  C31  C26  110.27  3.000
 6BN  C30  C31  C26  109.97  3.000
 6BN  O36  C32  C33  117.64  3.000
 6BN  O36  C32  N29  122.94  3.000
 6BN  C33  C32  N29  119.32  3.000
 6BN  H27  C33  O35  106.79  3.000
 6BN  H27  C33  C34  109.50  3.000
 6BN  O35  C33  C34  111.60  3.000
 6BN  H27  C33  C32  110.84  3.000
 6BN  O35  C33  C32  108.88  3.000
 6BN  C34  C33  C32  109.22  3.000
 6BN  H30  C34  H29  107.85  3.000
 6BN  H30  C34  H28  108.27  3.000
 6BN  H29  C34  H28  107.71  3.000
 6BN  H30  C34  C33  110.66  3.000
 6BN  H29  C34  C33  112.21  3.000
 6BN  H28  C34  C33  110.01  3.000
 6BN  H31  O35  C33  106.52  3.000
 6BN  H6   C20  H5   108.24  3.000
 6BN  H6   C20  H4   108.38  3.000
 6BN  H5   C20  H4   107.46  3.000
 6BN  H6   C20  C16  110.65  3.000
 6BN  H5   C20  C16  110.81  3.000
 6BN  H4   C20  C16  111.19  3.000
 6BN  H8   C21  H7   106.45  3.000
 6BN  H8   C21  C14  108.84  3.000
 6BN  H7   C21  C14  110.38  3.000
 6BN  H8   C21  C22  109.11  3.000
 6BN  H7   C21  C22  110.27  3.000
 6BN  C14  C21  C22  111.63  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
 6BN  CONST_01  C1   C2   C3   C4     0.00   0.0  0
 6BN  CONST_02  C1   C6   C5   C4     0.00   0.0  0
 6BN  CONST_03  C2   C3   C4   C5     0.00   0.0  0
 6BN  CONST_04  C2   C1   C6   C5     0.00   0.0  0
 6BN  CONST_05  C3   C4   C5   C6     0.00   0.0  0
 6BN  CONST_06  C3   C2   C1   C6     0.00   0.0  0
 6BN  CONST_07  C10  N9   C8   C5     0.00   0.0  0
 6BN  CONST_08  C16  N17  C18  C13    0.00   0.0  0
 6BN  CONST_09  CL7  C6   C5   C4   180.00   0.0  0
 6BN  CONST_10  CL   C3   C4   C5   180.00   0.0  0
 6BN  CONST_11  O25  C1   C6   C5   180.00   0.0  0
 6BN  CONST_12  CL7  C6   C5   C8     0.00   0.0  0
 6BN  CONST_13  CL   C3   C2   C1   180.00   0.0  0
 6BN  CONST_14  CL7  C6   C1   C2   180.00   0.0  0
 6BN  CONST_15  O25  C1   C2   C3   180.00   0.0  0
 6BN  CONST_16  CL   C3   C4   C11    0.00   0.0  0
 6BN  CONST_17  C12  N9   C8   C5   180.00   0.0  0
 6BN  CONST_18  O23  C8   N9   C10  180.00   0.0  0
 6BN  CONST_19  O19  C18  N17  C16  180.00   0.0  0
 6BN  CONST_20  H15  C2   C3   C4   180.00   0.0  0
 6BN  CONST_21  H20  N17  C18  C13  180.00   0.0  0
 6BN  CONST_22  C33  C32  N29  C28    0.00   0.0  0
 6BN  CONST_23  O36  C32  N29  C28  180.00   0.0  0
 6BN  CONST_24  C33  C32  N29  C30  180.00   0.0  0
 6BN  CONST_25  O36  C32  N29  C30    0.00   0.0  0
 6BN  CONST_26  O23  C8   N9   C12    0.00   0.0  0
 6BN  Var_01    N9   C10  C11  C4    57.34  30.0  1
 6BN  Var_02    N9   C8   C5   C4    30.57  30.0  1
 6BN  Var_03    C10  C11  C4   C5   -32.63  30.0  1
 6BN  Var_04    C11  C10  N9   C8   -41.08  30.0  1
 6BN  Var_05    N29  C28  C27  C26   55.94  30.0  1
 6BN  Var_06    N29  C30  C31  C26  -56.00  30.0  1
 6BN  Var_07    C31  C30  N29  C28   58.89  30.0  1
 6BN  Var_08    C30  N29  C28  C27  -58.76  30.0  1
 6BN  Var_09    C13  C12  N9   C8   -70.56  30.0  2
 6BN  Var_10    C2   C1   O25  C26   -6.43  30.0  3
 6BN  Var_11    C18  C13  C12  N9   -64.68  30.0  3
 6BN  Var_12    C22  C21  C14  C13   84.65  30.0  3
 6BN  Var_13    H4   C20  C16  C15  125.36  30.0  3
 6BN  Var_14    H9   C22  C21  C14  -62.46  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
 6BN  chir_01  C26  C27  O25  C31  negativ
 6BN  chir_02  C33  O35  C34  C32  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
 6BN  plan-1  C13  0.020
 6BN  plan-1  C15  0.020
 6BN  plan-1  C12  0.020
 6BN  plan-1  C14  0.020
 6BN  plan-1  C16  0.020
 6BN  plan-1  N17  0.020
 6BN  plan-1  C18  0.020
 6BN  plan-1  O19  0.020
 6BN  plan-1  H3   0.020
 6BN  plan-1  H20  0.020
 6BN  plan-1  C20  0.020
 6BN  plan-1  C21  0.020
 6BN  plan-2  C4   0.020
 6BN  plan-2  C5   0.020
 6BN  plan-2  C6   0.020
 6BN  plan-2  C8   0.020
 6BN  plan-2  C1   0.020
 6BN  plan-2  C2   0.020
 6BN  plan-2  C3   0.020
 6BN  plan-2  CL7  0.020
 6BN  plan-2  C11  0.020
 6BN  plan-2  CL   0.020
 6BN  plan-2  O25  0.020
 6BN  plan-2  H15  0.020
 6BN  plan-3  C28  0.020
 6BN  plan-3  N29  0.020
 6BN  plan-3  C30  0.020
 6BN  plan-3  C32  0.020
 6BN  plan-3  C33  0.020
 6BN  plan-3  O36  0.020
 6BN  plan-4  C5   0.020
 6BN  plan-4  C8   0.020
 6BN  plan-4  C10  0.020
 6BN  plan-4  N9   0.020
 6BN  plan-4  C12  0.020
 6BN  plan-4  O23  0.020

