# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 18:16:50 2022
#   Inital geometry file: a 122 line input string
#   Ligand name: (4S,5R)-3-[2'-amino-2-(morpholin-4-yl)-4'-(trifluoromethyl)[4,5'-bipyrimidin]-6-yl]-4-(hydroxymethyl)-5-methyl-1,3-oxazolidin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1OC(=O)N([C@H]1CO)c2cc(nc(n2)N3CCOCC3)c4cnc(N)nc4C(F)(F)F
#
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
 KVJ  KVJ  "(4S,5R)-3-[2'-amino-2-(morpholin-4-yl)-4'-(trifluoromethyl)[4,5'-bipyrimidin]-6-yl]-4-(hydroxymethyl)-5-methyl-1,3-oxazolidin-2-one"
  ligand  52  32  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_KVJ
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
 KVJ  C1   C  CR15  0   0.017   0.1312   5.7397  -17.7722
 KVJ  C2   C  CR5   0   0.721  -1.1823   6.1320  -19.5841
 KVJ  C3   C  CR15  0  -0.135  -0.8546   6.8477  -17.3894
 KVJ  O1   O  O     0  -0.448  -1.6150   6.0032  -20.6974
 KVJ  O3   O  O2    0  -0.477  -3.4334  12.7127  -14.8176
 KVJ  C11  C  CH2   0  -0.184  -4.0007  13.0106  -16.0723
 KVJ  C12  C  CH2   0  -0.317  -3.0741  12.6333  -17.2138
 KVJ  C13  C  CR6   0  -0.053  -3.3306  10.5974  -21.6841
 KVJ  C14  C  CR16  0  -0.008  -4.6698  10.9761  -21.8041
 KVJ  C15  C  CR6   0   0.572  -4.4021  11.5117  -23.9814
 KVJ  C16  C  CR6   0   0.006  -2.5855  10.7832  -22.8411
 KVJ  C17  C  CT    0   1.049  -1.0947  10.5129  -22.8887
 KVJ  N    N  NR5   0  -0.618  -1.3497   7.1909  -18.7187
 KVJ  C    C  CH3   0  -0.685   0.3830   4.6212  -16.7952
 KVJ  O    O  O     0  -0.462  -0.4434   5.2040  -18.9837
 KVJ  C10  C  CH2   0  -0.184  -3.1446  11.3379  -14.7129
 KVJ  C4   C  CH2   0  -0.154  -1.9997   6.4393  -16.4707
 KVJ  C5   C  CR6   0   0.575  -1.9231   8.4157  -19.0097
 KVJ  C6   C  CR16  0  -0.443  -2.3505   8.7880  -20.2872
 KVJ  C7   C  CR6   0   0.221  -2.8393  10.0791  -20.3897
 KVJ  C8   C  CR6   0   0.655  -2.5504  10.4383  -18.1753
 KVJ  C9   C  CH2   0  -0.321  -2.1773  10.8772  -15.7888
 KVJ  F    F  F     0  -0.293  -0.5041  11.1720  -23.8791
 KVJ  F1   F  F     0  -0.303  -0.4983  10.8769  -21.7511
 KVJ  F2   F  F     0  -0.310  -0.8485   9.2113  -23.0771
 KVJ  N1   N  N     0  -0.494  -2.9604  10.9038  -19.3587
 KVJ  N2   N  N     0  -0.523  -2.0109   9.2336  -17.9785
 KVJ  N3   N  NT    0  -0.516  -2.6925  11.2384  -17.0956
 KVJ  N4   N  N     0  -0.435  -5.2111  11.4187  -22.9153
 KVJ  N5   N  NH2   0  -0.816  -4.9320  11.9420  -25.1289
 KVJ  N6   N  N     0  -0.473  -3.0956  11.2267  -23.9691
 KVJ  H1   H  HCR5  0   0.270   1.0839   6.2032  -18.0473
 KVJ  H2   H  HCR5  0   0.290  -0.3269   7.6952  -16.9527
 KVJ  H3   H  HOH1  0   0.458  -2.1383   5.9802  -14.5919
 KVJ  H4   H  HCH2  0   0.242  -4.1967  14.0834  -16.0988
 KVJ  H5   H  HCH2  0   0.206  -4.9595  12.4872  -16.1952
 KVJ  H6   H  HCH2  0   0.236  -2.1778  13.2658  -17.1948
 KVJ  H7   H  HCH2  0   0.272  -3.5780  12.8008  -18.1616
 KVJ  H8   H  HCR6  0   0.282  -5.3235  10.9002  -20.9411
 KVJ  H9   H  HCH3  0   0.249   0.8520   5.0149  -15.8957
 KVJ  H10  H  HCH3  0   0.241  -0.5291   4.0996  -16.5095
 KVJ  H11  H  HCH3  0   0.251   1.0688   3.8982  -17.2359
 KVJ  H12  H  HCH2  0   0.206  -4.0673  10.7435  -14.7767
 KVJ  H13  H  HCH2  0   0.242  -2.7036  11.1682  -13.7296
 KVJ  H14  H  HCH2  0   0.230  -2.8096   7.1700  -16.5716
 KVJ  H15  H  HCH2  0   0.212  -2.4055   5.4682  -16.7832
 KVJ  H16  H  HCR6  0   0.289  -2.3176   8.1302  -21.1365
 KVJ  H17  H  HCH2  0   0.277  -2.0493   9.7999  -15.7209
 KVJ  H18  H  HCH2  0   0.235  -1.1946  11.3395  -15.6332
 KVJ  H19  H  HNH2  0   0.407  -4.3760  11.9763  -25.9652
 KVJ  H20  H  HNH2  0   0.407  -5.9190  12.1181  -25.1966
 KVJ  O2   O  OH1   0  -0.662  -1.4925   6.4098  -15.1597

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
 KVJ  N5   C15  single    1.335  0.020  1.335
 KVJ  F    C17  single    1.328  0.020  1.328
 KVJ  N6   C15  aromatic  1.337  0.020  1.337
 KVJ  N6   C16  aromatic  1.315  0.020  1.315
 KVJ  C15  N4   aromatic  1.341  0.020  1.341
 KVJ  C17  F2   single    1.338  0.020  1.338
 KVJ  C17  C16  single    1.516  0.020  1.516
 KVJ  C17  F1   single    1.335  0.020  1.335
 KVJ  C16  C13  aromatic  1.389  0.020  1.389
 KVJ  N4   C14  aromatic  1.313  0.020  1.313
 KVJ  C14  C13  aromatic  1.397  0.020  1.397
 KVJ  C13  C7   single    1.478  0.020  1.478
 KVJ  O1   C2   double    1.201  0.020  1.201
 KVJ  C7   C6   aromatic  1.384  0.020  1.384
 KVJ  C7   N1   aromatic  1.326  0.020  1.326
 KVJ  C6   C5   aromatic  1.398  0.020  1.398
 KVJ  C2   O    single    1.329  0.020  1.329
 KVJ  C2   N    single    1.378  0.020  1.378
 KVJ  N1   C8   aromatic  1.336  0.020  1.336
 KVJ  O    C1   single    1.444  0.020  1.444
 KVJ  C5   N    single    1.383  0.020  1.383
 KVJ  C5   N2   aromatic  1.319  0.020  1.319
 KVJ  N    C3   single    1.459  0.020  1.459
 KVJ  C8   N2   aromatic  1.335  0.020  1.335
 KVJ  C8   N3   single    1.351  0.020  1.351
 KVJ  C1   C3   single    1.532  0.020  1.532
 KVJ  C1   C    single    1.506  0.020  1.506
 KVJ  C3   C4   single    1.524  0.020  1.524
 KVJ  C12  N3   single    1.451  0.020  1.451
 KVJ  C12  C11  single    1.518  0.020  1.518
 KVJ  N3   C9   single    1.450  0.020  1.450
 KVJ  C4   O2   single    1.406  0.020  1.406
 KVJ  C11  O3   single    1.409  0.020  1.409
 KVJ  C9   C10  single    1.518  0.020  1.518
 KVJ  O3   C10  single    1.409  0.020  1.409
 KVJ  C1   H1   single    0.970  0.020  1.090
 KVJ  C3   H2   single    0.970  0.020  1.090
 KVJ  O2   H3   single    0.850  0.020  0.980
 KVJ  C11  H4   single    0.970  0.020  1.090
 KVJ  C11  H5   single    0.970  0.020  1.090
 KVJ  C12  H6   single    0.970  0.020  1.090
 KVJ  C12  H7   single    0.970  0.020  1.090
 KVJ  C14  H8   single    0.930  0.020  1.080
 KVJ  C    H9   single    0.970  0.020  1.090
 KVJ  C    H10  single    0.970  0.020  1.090
 KVJ  C    H11  single    0.970  0.020  1.090
 KVJ  C10  H12  single    0.970  0.020  1.090
 KVJ  C10  H13  single    0.970  0.020  1.090
 KVJ  C4   H14  single    0.970  0.020  1.090
 KVJ  C4   H15  single    0.970  0.020  1.090
 KVJ  C6   H16  single    0.930  0.020  1.080
 KVJ  C9   H17  single    0.970  0.020  1.090
 KVJ  C9   H18  single    0.970  0.020  1.090
 KVJ  N5   H19  single    0.860  0.020  1.020
 KVJ  N5   H20  single    0.860  0.020  1.020

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
 KVJ  H1   C1   O    107.01  3.000
 KVJ  H1   C1   C    109.39  3.000
 KVJ  O    C1   C    109.59  3.000
 KVJ  H1   C1   C3   108.46  3.000
 KVJ  C    C1   C3   118.86  3.000
 KVJ  O    C1   C3   102.82  3.000
 KVJ  O    C2   N    108.68  3.000
 KVJ  N    C2   O1   128.37  3.000
 KVJ  O    C2   O1   122.95  3.000
 KVJ  H2   C3   C4   109.31  3.000
 KVJ  H2   C3   N    110.27  3.000
 KVJ  C4   C3   N    110.93  3.000
 KVJ  H2   C3   C1   110.56  3.000
 KVJ  C4   C3   C1   116.13  3.000
 KVJ  N    C3   C1    99.25  3.000
 KVJ  C10  O3   C11  110.80  3.000
 KVJ  H5   C11  H4   107.99  3.000
 KVJ  H5   C11  C12  109.27  3.000
 KVJ  H4   C11  C12  109.62  3.000
 KVJ  H5   C11  O3   110.49  3.000
 KVJ  H4   C11  O3   107.57  3.000
 KVJ  C12  C11  O3   111.80  3.000
 KVJ  H7   C12  H6   107.77  3.000
 KVJ  H7   C12  N3   109.95  3.000
 KVJ  H6   C12  N3   109.76  3.000
 KVJ  H7   C12  C11  109.55  3.000
 KVJ  H6   C12  C11  110.02  3.000
 KVJ  N3   C12  C11  109.77  3.000
 KVJ  C7   C13  C16  126.74  3.000
 KVJ  C7   C13  C14  119.27  3.000
 KVJ  C16  C13  C14  113.99  3.000
 KVJ  H8   C14  N4   116.64  3.000
 KVJ  H8   C14  C13  119.35  3.000
 KVJ  N4   C14  C13  124.01  3.000
 KVJ  N6   C15  N5   117.67  3.000
 KVJ  N6   C15  N4   124.55  3.000
 KVJ  N5   C15  N4   117.77  3.000
 KVJ  N6   C16  C17  114.50  3.000
 KVJ  C17  C16  C13  122.01  3.000
 KVJ  N6   C16  C13  123.48  3.000
 KVJ  F2   C17  F1   107.64  3.000
 KVJ  F1   C17  F    107.55  3.000
 KVJ  F2   C17  F    107.21  3.000
 KVJ  F1   C17  C16  111.34  3.000
 KVJ  F2   C17  C16  111.03  3.000
 KVJ  F    C17  C16  111.86  3.000
 KVJ  C5   N    C3   122.71  3.000
 KVJ  C3   N    C2   110.50  3.000
 KVJ  C5   N    C2   126.78  3.000
 KVJ  H11  C    H10  108.39  3.000
 KVJ  H11  C    H9   107.65  3.000
 KVJ  H10  C    H9   108.51  3.000
 KVJ  H11  C    C1   109.61  3.000
 KVJ  H10  C    C1   112.69  3.000
 KVJ  H9   C    C1   109.85  3.000
 KVJ  C2   O    C1   109.95  3.000
 KVJ  H13  C10  H12  107.90  3.000
 KVJ  H13  C10  C9   109.51  3.000
 KVJ  H12  C10  C9   109.24  3.000
 KVJ  H13  C10  O3   107.55  3.000
 KVJ  H12  C10  O3   110.56  3.000
 KVJ  C9   C10  O3   111.97  3.000
 KVJ  H15  C4   H14  106.89  3.000
 KVJ  H15  C4   O2   112.35  3.000
 KVJ  H14  C4   O2   111.51  3.000
 KVJ  H15  C4   C3   110.07  3.000
 KVJ  H14  C4   C3   108.74  3.000
 KVJ  O2   C4   C3   107.26  3.000
 KVJ  N2   C5   C6   121.94  3.000
 KVJ  N2   C5   N    114.34  3.000
 KVJ  C6   C5   N    123.70  3.000
 KVJ  H16  C6   C7   121.54  3.000
 KVJ  H16  C6   C5   123.36  3.000
 KVJ  C7   C6   C5   115.10  3.000
 KVJ  N1   C7   C6   123.69  3.000
 KVJ  N1   C7   C13  115.63  3.000
 KVJ  C6   C7   C13  120.61  3.000
 KVJ  N3   C8   N2   117.33  3.000
 KVJ  N3   C8   N1   117.98  3.000
 KVJ  N2   C8   N1   124.69  3.000
 KVJ  H18  C9   H17  107.65  3.000
 KVJ  H18  C9   N3   109.94  3.000
 KVJ  H17  C9   N3   110.18  3.000
 KVJ  H18  C9   C10  110.02  3.000
 KVJ  H17  C9   C10  109.36  3.000
 KVJ  N3   C9   C10  109.67  3.000
 KVJ  C8   N1   C7   116.36  3.000
 KVJ  C8   N2   C5   118.12  3.000
 KVJ  C9   N3   C8   122.35  3.000
 KVJ  C9   N3   C12  113.97  3.000
 KVJ  C8   N3   C12  122.12  3.000
 KVJ  C15  N4   C14  116.58  3.000
 KVJ  H20  N5   H19  118.78  3.000
 KVJ  H20  N5   C15  120.28  3.000
 KVJ  H19  N5   C15  120.44  3.000
 KVJ  C16  N6   C15  117.31  3.000
 KVJ  H3   O2   C4   108.53  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
 KVJ  CONST_01  C15  N6   C16  C13     0.00   0.0  0
 KVJ  CONST_02  C15  N4   C14  C13     0.00   0.0  0
 KVJ  CONST_03  C5   C6   C7   C13   180.00   0.0  0
 KVJ  CONST_04  C8   N1   C7   C13   180.00   0.0  0
 KVJ  CONST_05  N6   C15  N4   C14     0.00   0.0  0
 KVJ  CONST_06  N6   C16  C13  C14     0.00   0.0  0
 KVJ  CONST_09  N4   C15  N6   C16     0.00   0.0  0
 KVJ  CONST_10  N4   C14  C13  C16     0.00   0.0  0
 KVJ  CONST_13  N1   C7   C6   C5      0.00   0.0  0
 KVJ  CONST_14  N1   C8   N2   C5      0.00   0.0  0
 KVJ  CONST_15  C8   N1   C7   C6      0.00   0.0  0
 KVJ  CONST_16  C8   N2   C5   C6      0.00   0.0  0
 KVJ  CONST_17  N6   C16  C13  C7    180.00   0.0  0
 KVJ  CONST_18  N4   C14  C13  C7    180.00   0.0  0
 KVJ  CONST_19  N2   C5   C6   C7      0.00   0.0  0
 KVJ  CONST_20  N2   C8   N1   C7      0.00   0.0  0
 KVJ  CONST_21  C7   C6   C5   N     180.00   0.0  0
 KVJ  CONST_22  C8   N2   C5   N     180.00   0.0  0
 KVJ  CONST_23  N3   C8   N2   C5    180.00   0.0  0
 KVJ  CONST_24  N3   C8   N1   C7    180.00   0.0  0
 KVJ  CONST_25  N5   C15  N4   C14   180.00   0.0  0
 KVJ  CONST_26  C17  C16  C13  C14   180.00   0.0  0
 KVJ  CONST_27  C17  C16  N6   C15   180.00   0.0  0
 KVJ  CONST_28  N5   C15  N6   C16   180.00   0.0  0
 KVJ  CONST_29  C7   C13  C16  C17     0.00   0.0  0
 KVJ  CONST_30  H16  C6   C7   C13     0.00   0.0  0
 KVJ  CONST_31  H8   C14  N4   C15   180.00   0.0  0
 KVJ  CONST_32  H8   C14  C13  C16   180.00   0.0  0
 KVJ  CONST_33  H16  C6   C5   N       0.00   0.0  0
 KVJ  CONST_34  H8   C14  C13  C7      0.00   0.0  0
 KVJ  CONST_35  H16  C6   C7   N1    180.00   0.0  0
 KVJ  CONST_36  H16  C6   C5   N2    180.00   0.0  0
 KVJ  CONST_37  H19  N5   C15  N4    180.00   0.0  0
 KVJ  CONST_38  H20  N5   C15  N4      0.00   0.0  0
 KVJ  CONST_39  H19  N5   C15  N6      0.00   0.0  0
 KVJ  CONST_40  H20  N5   C15  N6    180.00   0.0  0
 KVJ  Var_01    N    C2   O    C1    -11.35  30.0  1
 KVJ  Var_02    C6   C5   N    C2     -4.26  30.0  2
 KVJ  Var_03    N2   C5   N    C2    177.22  30.0  2
 KVJ  Var_04    O    C2   N    C3     -9.10  30.0  1
 KVJ  Var_05    C6   C5   N    C3    177.09  30.0  2
 KVJ  Var_06    N2   C5   N    C3     -1.43  30.0  2
 KVJ  Var_07    N3   C12  C11  O3     54.50  30.0  1
 KVJ  Var_08    N3   C9   C10  O3    -54.37  30.0  1
 KVJ  Var_09    C8   N3   C12  C11   142.51  30.0  1
 KVJ  Var_10    C9   N3   C12  C11   -51.42  30.0  1
 KVJ  Var_11    C9   C10  O3   C11    59.25  30.0  1
 KVJ  Var_12    N1   C8   N3   C12    -9.70  30.0  1
 KVJ  Var_13    N2   C8   N3   C12   170.47  30.0  1
 KVJ  Var_14    C10  C9   N3   C12    51.29  30.0  1
 KVJ  Var_15    C10  O3   C11  C12   -59.25  30.0  1
 KVJ  Var_16    C5   N    C2   O     172.11  30.0  1
 KVJ  Var_17    C8   N3   C9   C10  -142.69  30.0  1
 KVJ  Var_18    N1   C8   N3   C9   -174.60  30.0  1
 KVJ  Var_19    N2   C8   N3   C9      5.57  30.0  1
 KVJ  Var_20    O1   C2   O    C1    169.30  30.0  1
 KVJ  Var_21    O1   C2   N    C3    170.21  30.0  1
 KVJ  Var_22    C5   N    C2   O1     -8.58  30.0  1
 KVJ  Var_23    H6   C12  C11  O3    -66.37  30.0  1
 KVJ  Var_24    H7   C12  C11  O3    175.33  30.0  1
 KVJ  Var_25    H17  C9   C10  O3   -175.29  30.0  1
 KVJ  Var_26    H18  C9   C10  O3     66.67  30.0  1
 KVJ  Var_27    H12  C10  O3   C11   -62.81  30.0  1
 KVJ  Var_28    H13  C10  O3   C11   179.61  30.0  1
 KVJ  Var_29    H17  C9   N3   C12   171.71  30.0  1
 KVJ  Var_30    H18  C9   N3   C12   -69.80  30.0  1
 KVJ  Var_31    H4   C11  O3   C10  -179.66  30.0  1
 KVJ  Var_32    H5   C11  O3   C10    62.69  30.0  1
 KVJ  Var_33    H6   C12  N3   C8    -96.45  30.0  1
 KVJ  Var_34    H7   C12  N3   C8     21.93  30.0  1
 KVJ  Var_35    H17  C9   N3   C8    -22.26  30.0  1
 KVJ  Var_36    H18  C9   N3   C8     96.22  30.0  1
 KVJ  Var_37    H6   C12  N3   C9     69.61  30.0  1
 KVJ  Var_38    H7   C12  N3   C9   -172.00  30.0  1
 KVJ  Var_39    H4   C11  C12  N3    173.71  30.0  1
 KVJ  Var_40    H5   C11  C12  N3    -68.13  30.0  1
 KVJ  Var_41    H12  C10  C9   N3     68.44  30.0  1
 KVJ  Var_42    H13  C10  C9   N3   -173.58  30.0  1
 KVJ  Var_43    F    C17  C16  C13  -157.85  30.0  3
 KVJ  Var_44    F2   C17  C16  C13    82.43  30.0  3
 KVJ  Var_45    F1   C17  C16  C13   -37.49  30.0  3
 KVJ  Var_46    N6   C16  C17  F      20.92  30.0  2
 KVJ  Var_47    N6   C16  C17  F1    141.29  30.0  2
 KVJ  Var_48    N6   C16  C17  F2    -98.80  30.0  2

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
 KVJ  chir_01  C1  O  C3  C   negativ
 KVJ  chir_02  C3  N  C1  C4  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
 KVJ  plan-1  C15  0.020
 KVJ  plan-1  N5   0.020
 KVJ  plan-1  H19  0.020
 KVJ  plan-1  H20  0.020
 KVJ  plan-2  C13  0.020
 KVJ  plan-2  N    0.020
 KVJ  plan-2  C5   0.020
 KVJ  plan-2  C6   0.020
 KVJ  plan-2  C7   0.020
 KVJ  plan-2  C8   0.020
 KVJ  plan-2  N1   0.020
 KVJ  plan-2  N2   0.020
 KVJ  plan-2  N3   0.020
 KVJ  plan-2  H16  0.020
 KVJ  plan-3  C13  0.020
 KVJ  plan-3  C14  0.020
 KVJ  plan-3  C15  0.020
 KVJ  plan-3  C16  0.020
 KVJ  plan-3  C17  0.020
 KVJ  plan-3  C7   0.020
 KVJ  plan-3  N4   0.020
 KVJ  plan-3  N5   0.020
 KVJ  plan-3  N6   0.020
 KVJ  plan-3  H8   0.020
 KVJ  plan-4  C2   0.020
 KVJ  plan-4  C3   0.020
 KVJ  plan-4  N    0.020
 KVJ  plan-4  C5   0.020
 KVJ  plan-5  C2   0.020
 KVJ  plan-5  O1   0.020
 KVJ  plan-5  N    0.020
 KVJ  plan-5  O    0.020

