# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 19:12:41 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: (4S)-4-{[(5-amino-6-oxo-2-thiophen-2-ylpyrimidin-1(6H)-yl)acetyl]amino}-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)CN1C(=O)C(=CN=C1c2sccc2)N)C(=O)C(F)(F)C(=O)NCCN3CCOCC3
#
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
 BDK  BDK  (4S)-4-{[(5-amino-6-oxo-2-thiophen-2-ylpyrimidin-1(6H)-yl)acetyl]amino}-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide  ligand  67  37  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BDK
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
 BDK  C1    C  CT    0   0.646   3.4960   1.1002  -1.5978
 BDK  C2    C  C     0   0.277   3.4457  -0.0957  -0.6335
 BDK  C3    C  CH1   0  -0.199   3.1534   0.1743   0.8364
 BDK  C4    C  CH1   0  -0.234   4.3463  -0.1585   1.7580
 BDK  C5    C  CH3   0  -0.672   4.7152  -1.6370   1.8012
 BDK  C6    C  CH3   0  -0.667   5.5654   0.6955   1.4260
 BDK  C8    C  CH2   0  -0.480  -0.3211  -0.9534   1.8595
 BDK  C9    C  CR6   0   0.547  -1.8834  -0.3072   0.1809
 BDK  C10   C  CR6   0   0.176  -3.1698   0.2715  -0.1616
 BDK  C11   C  CR16  0  -0.185  -3.9308   0.7661   0.8587
 BDK  C12   C  CR6   0   0.461  -2.4030   0.2451   2.4731
 BDK  C13   C  CR5   0  -0.295  -2.0140   0.2589   3.8893
 BDK  C14   C  CR15  0  -0.183  -2.7606  -0.2550   4.9107
 BDK  C15   C  CR15  0  -0.184  -2.1968  -0.0074   6.1883
 BDK  C16   C  CR15  0  -0.457  -1.0379   0.7029   6.1129
 BDK  C17   C  C     0   0.436   2.0612   1.5531  -1.9391
 BDK  C18   C  CH2   0  -0.271   0.0782   1.0157  -3.2551
 BDK  C19   C  CH2   0  -0.297  -0.4752  -0.2836  -3.8215
 BDK  C20   C  CH2   0  -0.308  -2.4277  -1.5511  -4.3515
 BDK  C21   C  CH2   0  -0.196  -3.9219  -1.4955  -4.6064
 BDK  C22   C  CH2   0  -0.189  -3.7616   0.6934  -5.3496
 BDK  C23   C  CH2   0  -0.310  -2.2612   0.6967  -5.1300
 BDK  N1    N  NH1   0  -0.643   1.9656  -0.5697   1.1863
 BDK  N2    N  NR6   0  -0.522  -1.5892  -0.3370   1.5323
 BDK  N3    N  N     0  -0.409  -3.5390   0.7658   2.1568
 BDK  N5    N  NH1   0  -0.639   1.4602   0.8097  -2.8655
 BDK  N6    N  NT    0  -0.447  -1.9045  -0.2233  -4.0578
 BDK  O1    O  O     0  -0.332   3.5537  -1.2015  -1.0875
 BDK  O3    O  OC    0  -0.471  -1.0961  -0.7570  -0.6401
 BDK  O4    O  O     0  -0.449   1.5652   2.4741  -1.3236
 BDK  O5    O  O2    0  -0.482  -4.2403  -0.5982  -5.6468
 BDK  F1    F  F     0  -0.313   4.1576   2.1308  -1.0379
 BDK  F2    F  F     0  -0.320   4.1613   0.7375  -2.7157
 BDK  S1    S  S2    0   0.243  -0.6171   1.0766   4.4979
 BDK  H3    H  HCH1  0   0.302   2.9165   1.2290   0.9763
 BDK  H4    H  HCH1  0   0.257   3.9984   0.1267   2.7557
 BDK  H51   H  HCH3  0   0.243   5.4648  -1.7955   2.5773
 BDK  H52   H  HCH3  0   0.230   3.8663  -2.2757   2.0483
 BDK  H53   H  HCH3  0   0.231   5.1434  -1.9870   0.8623
 BDK  H61   H  HCH3  0   0.223   5.9815   0.4563   0.4446
 BDK  H62   H  HCH3  0   0.239   5.3370   1.7610   1.4505
 BDK  H63   H  HCH3  0   0.245   6.3520   0.5123   2.1580
 BDK  H81   H  HCH2  0   0.307  -0.2221  -1.8922   1.3166
 BDK  H82   H  HCH2  0   0.328  -0.2914  -1.1970   2.9204
 BDK  H11   H  HCR6  0   0.267  -4.8984   1.2107   0.6531
 BDK  H14   H  HCR5  0   0.269  -3.6798  -0.7989   4.7458
 BDK  H15   H  HCR5  0   0.272  -2.6337  -0.3429   7.1174
 BDK  H16   H  HCR5  0   0.302  -0.4036   1.0254   6.9245
 BDK  H181  H  HCH2  0   0.255  -0.4945   1.3025  -2.3746
 BDK  H182  H  HCH2  0   0.253   0.0181   1.8333  -3.9773
 BDK  H191  H  HCH2  0   0.214   0.0717  -0.5526  -4.7412
 BDK  H192  H  HCH2  0   0.259  -0.2915  -1.0726  -3.0913
 BDK  H201  H  HCH2  0   0.213  -1.9201  -1.9962  -5.2231
 BDK  H202  H  HCH2  0   0.248  -2.2404  -2.2053  -3.4970
 BDK  H211  H  HCH2  0   0.242  -4.2829  -2.4819  -4.9005
 BDK  H212  H  HCH2  0   0.203  -4.4419  -1.2099  -3.6813
 BDK  H221  H  HCH2  0   0.242  -4.0136   1.3406  -6.1909
 BDK  H222  H  HCH2  0   0.201  -4.2643   1.0946  -4.4573
 BDK  H231  H  HCH2  0   0.252  -1.9558   1.7114  -4.8705
 BDK  H232  H  HCH2  0   0.207  -1.7493   0.4296  -6.0694
 BDK  HN1   H  HNH1  0   0.412   1.9846  -1.5720   1.0782
 BDK  HN41  H  HNH2  0   0.381  -4.3189   0.8184  -1.7356
 BDK  HN42  H  HNH2  0   0.413  -2.8321   0.1376  -2.1960
 BDK  HN5   H  HNH1  0   0.413   1.9951   0.1299  -3.3844
 BDK  C7    C  C     0   0.590   0.8051   0.0149   1.5317
 BDK  N4    N  NH2   0  -0.883  -3.5382   0.2415  -1.4699
 BDK  O2    O  O     0  -0.463   0.6379   1.2153   1.6293

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
 BDK  C1   C2    single    1.537  0.020  1.537
 BDK  C1   C17   single    1.543  0.020  1.543
 BDK  C1   F1    single    1.347  0.020  1.347
 BDK  C1   F2    single    1.351  0.020  1.351
 BDK  C2   C3    single    1.523  0.020  1.523
 BDK  C2   O1    double    1.200  0.020  1.200
 BDK  C3   C4    single    1.544  0.020  1.544
 BDK  C3   N1    single    1.445  0.020  1.445
 BDK  C3   H3    single    0.970  0.020  1.090
 BDK  C4   C5    single    1.524  0.020  1.524
 BDK  C4   C6    single    1.525  0.020  1.525
 BDK  C4   H4    single    0.970  0.020  1.090
 BDK  C5   H51   single    0.970  0.020  1.090
 BDK  C5   H52   single    0.970  0.020  1.090
 BDK  C5   H53   single    0.970  0.020  1.090
 BDK  C6   H61   single    0.970  0.020  1.090
 BDK  C6   H62   single    0.970  0.020  1.090
 BDK  C6   H63   single    0.970  0.020  1.090
 BDK  C7   C8    single    1.521  0.020  1.521
 BDK  C7   N1    single    1.345  0.020  1.345
 BDK  C7   O2    double    1.216  0.020  1.216
 BDK  C8   N2    single    1.447  0.020  1.447
 BDK  C8   H81   single    0.970  0.020  1.090
 BDK  C8   H82   single    0.970  0.020  1.090
 BDK  C9   C10   aromatic  1.452  0.020  1.452
 BDK  C9   N2    aromatic  1.383  0.020  1.383
 BDK  C9   O3    double    1.223  0.020  1.223
 BDK  C10  C11   aromatic  1.366  0.020  1.366
 BDK  C10  N4    single    1.359  0.020  1.359
 BDK  C11  N3    aromatic  1.356  0.020  1.356
 BDK  C11  H11   single    0.930  0.020  1.080
 BDK  C12  C13   single    1.469  0.020  1.469
 BDK  C12  N2    aromatic  1.373  0.020  1.373
 BDK  C12  N3    aromatic  1.289  0.020  1.289
 BDK  C13  C14   aromatic  1.366  0.020  1.366
 BDK  C13  S1    aromatic  1.729  0.020  1.729
 BDK  C14  C15   aromatic  1.418  0.020  1.418
 BDK  C14  H14   single    0.930  0.020  1.080
 BDK  C15  C16   aromatic  1.361  0.020  1.361
 BDK  C15  H15   single    0.930  0.020  1.080
 BDK  C16  S1    aromatic  1.710  0.020  1.710
 BDK  C16  H16   single    0.930  0.020  1.080
 BDK  C17  N5    single    1.331  0.020  1.331
 BDK  C17  O4    double    1.214  0.020  1.214
 BDK  C18  C19   single    1.522  0.020  1.522
 BDK  C18  N5    single    1.451  0.020  1.451
 BDK  C18  H181  single    0.970  0.020  1.090
 BDK  C18  H182  single    0.970  0.020  1.090
 BDK  C19  N6    single    1.450  0.020  1.450
 BDK  C19  H191  single    0.970  0.020  1.090
 BDK  C19  H192  single    0.970  0.020  1.090
 BDK  C20  C21   single    1.517  0.020  1.517
 BDK  C20  N6    single    1.457  0.020  1.457
 BDK  C20  H201  single    0.970  0.020  1.090
 BDK  C20  H202  single    0.970  0.020  1.090
 BDK  C21  O5    single    1.410  0.020  1.410
 BDK  C21  H211  single    0.970  0.020  1.090
 BDK  C21  H212  single    0.970  0.020  1.090
 BDK  C22  C23   single    1.516  0.020  1.516
 BDK  C22  O5    single    1.409  0.020  1.409
 BDK  C22  H221  single    0.970  0.020  1.090
 BDK  C22  H222  single    0.970  0.020  1.090
 BDK  C23  N6    single    1.457  0.020  1.457
 BDK  C23  H231  single    0.970  0.020  1.090
 BDK  C23  H232  single    0.970  0.020  1.090
 BDK  N1   HN1   single    0.860  0.020  1.020
 BDK  N4   HN41  single    0.890  0.020  1.040
 BDK  N4   HN42  single    0.890  0.020  1.040
 BDK  N5   HN5   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
 BDK  F2    C1   F1    107.92  3.000
 BDK  F2    C1   C17   110.73  3.000
 BDK  F1    C1   C17   108.92  3.000
 BDK  F2    C1   C2    109.05  3.000
 BDK  F1    C1   C2    110.53  3.000
 BDK  C17   C1   C2    109.68  3.000
 BDK  O1    C2   C3    123.07  3.000
 BDK  O1    C2   C1    118.46  3.000
 BDK  C3    C2   C1    118.29  3.000
 BDK  H3    C3   N1    106.77  3.000
 BDK  H3    C3   C4    107.45  3.000
 BDK  N1    C3   C4    112.32  3.000
 BDK  H3    C3   C2    109.70  3.000
 BDK  N1    C3   C2    107.48  3.000
 BDK  C4    C3   C2    112.93  3.000
 BDK  H4    C4   C6    107.85  3.000
 BDK  H4    C4   C5    107.69  3.000
 BDK  C6    C4   C5    110.84  3.000
 BDK  H4    C4   C3    104.03  3.000
 BDK  C6    C4   C3    111.54  3.000
 BDK  C5    C4   C3    114.39  3.000
 BDK  H53   C5   H52   108.24  3.000
 BDK  H53   C5   H51   107.25  3.000
 BDK  H52   C5   H51   106.77  3.000
 BDK  H53   C5   C4    112.47  3.000
 BDK  H52   C5   C4    112.71  3.000
 BDK  H51   C5   C4    109.11  3.000
 BDK  H63   C6   H62   107.49  3.000
 BDK  H63   C6   H61   106.95  3.000
 BDK  H62   C6   H61   108.31  3.000
 BDK  H63   C6   C4    109.67  3.000
 BDK  H62   C6   C4    112.02  3.000
 BDK  H61   C6   C4    112.17  3.000
 BDK  H82   C8   H81   106.88  3.000
 BDK  H82   C8   N2    109.84  3.000
 BDK  H81   C8   N2    109.52  3.000
 BDK  H82   C8   C7    109.40  3.000
 BDK  H81   C8   C7    111.96  3.000
 BDK  N2    C8   C7    109.20  3.000
 BDK  O3    C9   N2    120.72  3.000
 BDK  O3    C9   C10   123.96  3.000
 BDK  N2    C9   C10   115.31  3.000
 BDK  N4    C10  C11   125.17  3.000
 BDK  N4    C10  C9    117.28  3.000
 BDK  C11   C10  C9    117.51  3.000
 BDK  H11   C11  N3    116.06  3.000
 BDK  H11   C11  C10   120.27  3.000
 BDK  N3    C11  C10   123.66  3.000
 BDK  N3    C12  N2    121.69  3.000
 BDK  N3    C12  C13   117.79  3.000
 BDK  N2    C12  C13   120.50  3.000
 BDK  S1    C13  C14   110.88  3.000
 BDK  S1    C13  C12   123.90  3.000
 BDK  C14   C13  C12   124.95  3.000
 BDK  H14   C14  C15   124.29  3.000
 BDK  H14   C14  C13   122.70  3.000
 BDK  C15   C14  C13   113.00  3.000
 BDK  H15   C15  C16   123.65  3.000
 BDK  H15   C15  C14   124.04  3.000
 BDK  C16   C15  C14   112.31  3.000
 BDK  H16   C16  S1    120.01  3.000
 BDK  H16   C16  C15   127.92  3.000
 BDK  S1    C16  C15   112.07  3.000
 BDK  O4    C17  N5    126.31  3.000
 BDK  O4    C17  C1    119.38  3.000
 BDK  N5    C17  C1    114.20  3.000
 BDK  H182  C18  H181  107.97  3.000
 BDK  H182  C18  N5    109.65  3.000
 BDK  H181  C18  N5    108.74  3.000
 BDK  H182  C18  C19   111.90  3.000
 BDK  H181  C18  C19   109.55  3.000
 BDK  N5    C18  C19   108.98  3.000
 BDK  H192  C19  H191  107.35  3.000
 BDK  H192  C19  N6    107.77  3.000
 BDK  H191  C19  N6    111.28  3.000
 BDK  H192  C19  C18   107.90  3.000
 BDK  H191  C19  C18   109.77  3.000
 BDK  N6    C19  C18   112.56  3.000
 BDK  H202  C20  H201  107.32  3.000
 BDK  H202  C20  N6    109.06  3.000
 BDK  H201  C20  N6    111.22  3.000
 BDK  H202  C20  C21   108.80  3.000
 BDK  H201  C20  C21   109.61  3.000
 BDK  N6    C20  C21   110.75  3.000
 BDK  H212  C21  H211  107.78  3.000
 BDK  H212  C21  O5    110.41  3.000
 BDK  H211  C21  O5    107.56  3.000
 BDK  H212  C21  C20   109.53  3.000
 BDK  H211  C21  C20   109.77  3.000
 BDK  O5    C21  C20   111.69  3.000
 BDK  H222  C22  H221  107.67  3.000
 BDK  H222  C22  O5    110.50  3.000
 BDK  H221  C22  O5    107.62  3.000
 BDK  H222  C22  C23   109.50  3.000
 BDK  H221  C22  C23   109.82  3.000
 BDK  O5    C22  C23   111.63  3.000
 BDK  H232  C23  H231  107.33  3.000
 BDK  H232  C23  N6    111.12  3.000
 BDK  H231  C23  N6    110.11  3.000
 BDK  H232  C23  C22   109.59  3.000
 BDK  H231  C23  C22   108.27  3.000
 BDK  N6    C23  C22   110.33  3.000
 BDK  HN1   N1   C7    118.42  3.000
 BDK  HN1   N1   C3    118.06  3.000
 BDK  C7    N1   C3    123.23  3.000
 BDK  C12   N2   C9    122.28  3.000
 BDK  C12   N2   C8    123.01  3.000
 BDK  C9    N2   C8    114.60  3.000
 BDK  C12   N3   C11   119.32  3.000
 BDK  HN5   N5   C18   117.56  3.000
 BDK  HN5   N5   C17   119.67  3.000
 BDK  C18   N5   C17   122.53  3.000
 BDK  C23   N6   C20   109.82  3.000
 BDK  C23   N6   C19   112.80  3.000
 BDK  C20   N6   C19   110.42  3.000
 BDK  C22   O5   C21   110.55  3.000
 BDK  C16   S1   C13    91.73  3.000
 BDK  O2    C7   N1    124.65  3.000
 BDK  O2    C7   C8    120.62  3.000
 BDK  N1    C7   C8    114.69  3.000
 BDK  HN42  N4   HN41  114.09  3.000
 BDK  HN42  N4   C10   120.04  3.000
 BDK  HN41  N4   C10   116.85  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
 BDK  CONST_01  N3    C11  C10  C9      0.00   0.0  0
 BDK  CONST_02  C13   C12  N2   C9    180.00   0.0  0
 BDK  CONST_03  N3    C12  N2   C9      0.00   0.0  0
 BDK  CONST_04  C12   N2   C9   C10     0.00   0.0  0
 BDK  CONST_05  C12   N3   C11  C10     0.00   0.0  0
 BDK  CONST_06  N2    C9   C10  C11     0.00   0.0  0
 BDK  CONST_07  C13   C12  N3   C11   180.00   0.0  0
 BDK  CONST_08  N2    C12  N3   C11     0.00   0.0  0
 BDK  CONST_09  C15   C14  C13  C12   180.00   0.0  0
 BDK  CONST_10  C16   S1   C13  C12   180.00   0.0  0
 BDK  CONST_11  C16   C15  C14  C13     0.00   0.0  0
 BDK  CONST_12  C15   C16  S1   C13     0.00   0.0  0
 BDK  CONST_15  C16   S1   C13  C14     0.00   0.0  0
 BDK  CONST_16  S1    C16  C15  C14     0.00   0.0  0
 BDK  CONST_17  S1    C13  C14  C15     0.00   0.0  0
 BDK  CONST_20  C10   C9   N2   C8    180.00   0.0  0
 BDK  CONST_21  C13   C12  N2   C8      0.00   0.0  0
 BDK  CONST_22  N3    C12  N2   C8    180.00   0.0  0
 BDK  CONST_23  O3    C9   C10  C11   180.00   0.0  0
 BDK  CONST_24  O3    C9   N2   C12   180.00   0.0  0
 BDK  CONST_25  N4    C10  C9   N2    180.00   0.0  0
 BDK  CONST_26  N4    C10  C11  N3    180.00   0.0  0
 BDK  CONST_27  H11   C11  C10  C9    180.00   0.0  0
 BDK  CONST_28  H14   C14  C13  C12     0.00   0.0  0
 BDK  CONST_29  H15   C15  C14  C13   180.00   0.0  0
 BDK  CONST_30  H16   C16  S1   C13   180.00   0.0  0
 BDK  CONST_31  O3    C9   N2   C8      0.00   0.0  0
 BDK  CONST_32  HN41  N4   C10  C9    180.00   0.0  0
 BDK  CONST_34  C18   N5   C17  C1    180.00   0.0  0
 BDK  CONST_35  C8    C7   N1   C3    180.00   0.0  0
 BDK  CONST_36  O2    C7   N1   C3      0.00   0.0  0
 BDK  CONST_37  O4    C17  N5   C18     0.00   0.0  0
 BDK  CONST_38  HN5   N5   C17  C1      0.00   0.0  0
 BDK  CONST_39  HN1   N1   C7   C8      0.00   0.0  0
 BDK  Var_01    C22   C23  N6   C20    55.13  30.0  1
 BDK  Var_02    C23   N6   C20  C21   -54.73  30.0  1
 BDK  Var_03    C23   C22  O5   C21    58.24  30.0  1
 BDK  Var_04    O5    C21  C20  N6     56.39  30.0  1
 BDK  Var_05    O5    C22  C23  N6    -57.49  30.0  1
 BDK  Var_06    H211  C21  O5   C22  -178.11  30.0  1
 BDK  Var_07    C9    N2   C8   C7     76.28  30.0  2
 BDK  Var_08    C20   N6   C19  C18  -169.14  30.0  3
 BDK  Var_09    N2    C8   C7   N1   -150.38  30.0  3
 BDK  Var_10    N6    C19  C18  N5    171.67  30.0  3
 BDK  Var_11    N5    C17  C1   C2    -79.89  30.0  3
 BDK  Var_12    C17   C1   C2   C3    -77.70  30.0  1
 BDK  Var_13    C19   C18  N5   C17  -155.45  30.0  1
 BDK  Var_14    H51   C5   C4   C3   -171.96  30.0  3
 BDK  Var_15    H61   C6   C4   C3    -67.24  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
 BDK  chir_01  C3  C2  C4  N1  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
 BDK  plan-1  C12   0.020
 BDK  plan-1  C13   0.020
 BDK  plan-1  C14   0.020
 BDK  plan-1  C15   0.020
 BDK  plan-1  C16   0.020
 BDK  plan-1  S1    0.020
 BDK  plan-1  H14   0.020
 BDK  plan-1  H15   0.020
 BDK  plan-1  H16   0.020
 BDK  plan-2  C8    0.020
 BDK  plan-2  C9    0.020
 BDK  plan-2  C10   0.020
 BDK  plan-2  C11   0.020
 BDK  plan-2  C12   0.020
 BDK  plan-2  C13   0.020
 BDK  plan-2  N2    0.020
 BDK  plan-2  N3    0.020
 BDK  plan-2  O3    0.020
 BDK  plan-2  H11   0.020
 BDK  plan-2  N4    0.020
 BDK  plan-3  C1    0.020
 BDK  plan-3  C17   0.020
 BDK  plan-3  C18   0.020
 BDK  plan-3  N5    0.020
 BDK  plan-3  O4    0.020
 BDK  plan-3  HN5   0.020
 BDK  plan-4  C3    0.020
 BDK  plan-4  C8    0.020
 BDK  plan-4  N1    0.020
 BDK  plan-4  HN1   0.020
 BDK  plan-4  C7    0.020
 BDK  plan-4  O2    0.020
 BDK  plan-5  C10   0.020
 BDK  plan-5  HN41  0.020
 BDK  plan-5  HN42  0.020
 BDK  plan-5  N4    0.020
 BDK  plan-6  C1    0.020
 BDK  plan-6  C2    0.020
 BDK  plan-6  C3    0.020
 BDK  plan-6  O1    0.020

