# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:49:20 2022
#   Inital geometry file: a 159 line input string
#   Ligand name: (7S)-7-amino-N-[(4-fluorophenyl)methyl]-8-oxo-2,9,16,18,21-pentaazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H]1CCCCNc2nc(NCCCCCCNC1=O)ncc2C(=O)NCc3ccc(F)cc3
#
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
 K0X  K0X  (7S)-7-amino-N-[(4-fluorophenyl)methyl]-8-oxo-2,9,16,18,21-pentaazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide  ligand  68  34  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_K0X
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
 K0X  C14   C  CH2   0  -0.428  -4.8631  -3.5937  -0.0814
 K0X  C15   C  CH2   0  -0.424  -5.3800  -2.2604   0.4464
 K0X  C16   C  CH2   0  -0.422  -6.8851  -2.0833   0.3020
 K0X  C17   C  CH2   0  -0.302  -7.3884  -0.7392   0.8280
 K0X  C13   C  CH2   0  -0.449  -3.3532  -3.7590   0.0808
 K0X  C12   C  CH2   0  -0.259  -2.5567  -2.7519  -0.7414
 K0X  C10   C  CR6   0   0.601  -0.2311  -1.9676  -0.3932
 K0X  C27   C  CH2   0  -0.331   4.9734   1.3825   1.0085
 K0X  C28   C  CR6   0   0.083   6.2289   0.7476   0.4652
 K0X  C29   C  CR16  0  -0.273   6.2361   0.1114  -0.7739
 K0X  C19   C  C     0   0.541  -5.6678   1.0137   0.6667
 K0X  C22   C  CR16  0  -0.048   1.9278  -1.4137  -0.0825
 K0X  C23   C  CR6   0  -0.289   1.6242  -0.0670   0.0639
 K0X  N01   N  NH2   0  -0.794  -5.6315   2.3522  -1.5045
 K0X  C02   C  CH1   0  -0.226  -4.9251   1.9357  -0.3135
 K0X  C03   C  CH2   0  -0.436  -4.3515   3.1613   0.4056
 K0X  C04   C  CH2   0  -0.439  -3.2143   3.8394  -0.3629
 K0X  C05   C  CH2   0  -0.474  -1.8139   3.3440  -0.0044
 K0X  C06   C  CH2   0  -0.238  -1.5992   1.8591  -0.2606
 K0X  N07   N  NH1   0  -0.673  -0.2149   1.5039  -0.0427
 K0X  C08   C  CR6   0   0.564   0.2398   0.2506  -0.1039
 K0X  N09   N  N     0  -0.524  -0.6557  -0.7111  -0.3165
 K0X  N11   N  NH1   0  -0.652  -1.1345  -2.9397  -0.5840
 K0X  N18   N  NH1   0  -0.624  -6.7513   0.3885   0.1804
 K0X  O20   O  O     0  -0.501  -5.2395   0.8275   1.7994
 K0X  N21   N  N     0  -0.495   1.0513  -2.3716  -0.3070
 K0X  O25   O  O     0  -0.516   2.4556   2.1498   0.0254
 K0X  N26   N  NH1   0  -0.654   3.8180   0.5389   0.8220
 K0X  C30   C  CR16  0  -0.396   7.3972  -0.4497  -1.2836
 K0X  C31   C  CR6   0   0.512   8.5573  -0.3643  -0.5364
 K0X  F32   F  F     0  -0.317   9.6846  -0.9098  -1.0239
 K0X  C33   C  CR16  0  -0.397   8.5901   0.2594   0.6945
 K0X  C34   C  CR16  0  -0.292   7.4146   0.8096   1.1887
 K0X  H141  H  HCH2  0   0.227  -5.3649  -4.4124   0.4420
 K0X  H142  H  HCH2  0   0.213  -5.1309  -3.7010  -1.1385
 K0X  H152  H  HCH2  0   0.214  -5.0979  -2.1542   1.4989
 K0X  H151  H  HCH2  0   0.214  -4.8820  -1.4472  -0.0868
 K0X  H162  H  HCH2  0   0.218  -7.1695  -2.1915  -0.7502
 K0X  H161  H  HCH2  0   0.225  -7.4107  -2.8757   0.8435
 K0X  H172  H  HCH2  0   0.251  -8.4660  -0.6611   0.6763
 K0X  H171  H  HCH2  0   0.240  -7.2093  -0.6640   1.8997
 K0X  H131  H  HCH2  0   0.222  -3.0799  -3.6573   1.1356
 K0X  H132  H  HCH2  0   0.232  -3.0675  -4.7715  -0.2194
 K0X  H121  H  HCH2  0   0.226  -2.8370  -2.8400  -1.7976
 K0X  H122  H  HCH2  0   0.249  -2.7862  -1.7333  -0.4381
 K0X  H272  H  HCH2  0   0.260   5.1105   1.6150   2.0681
 K0X  H271  H  HCH2  0   0.271   4.7834   2.3306   0.5055
 K0X  H291  H  HCR6  0   0.260   5.3248   0.0457  -1.3554
 K0X  H221  H  HCR6  0   0.253   2.9620  -1.7438  -0.0393
 K0X  H011  H  HNH2  0   0.360  -5.7763   1.6011  -2.1639
 K0X  H012  H  HNH2  0   0.349  -6.5241   2.7787  -1.2935
 K0X  H021  H  HCH1  0   0.266  -4.0897   1.3144  -0.6571
 K0X  H032  H  HCH2  0   0.235  -5.1706   3.8714   0.5572
 K0X  H031  H  HCH2  0   0.237  -4.0038   2.8819   1.4014
 K0X  H042  H  HCH2  0   0.224  -3.3847   3.7309  -1.4379
 K0X  H041  H  HCH2  0   0.235  -3.2406   4.9131  -0.1651
 K0X  H051  H  HCH2  0   0.232  -1.0865   3.9155  -0.5896
 K0X  H052  H  HCH2  0   0.230  -1.6064   3.5601   1.0482
 K0X  H062  H  HCH2  0   0.229  -2.2282   1.2637   0.4043
 K0X  H061  H  HCH2  0   0.222  -1.9004   1.6103  -1.2850
 K0X  H071  H  HNH1  0   0.407   0.4847   2.2317  -0.0130
 K0X  H111  H  HNH1  0   0.390  -0.7617  -3.8692  -0.6974
 K0X  H181  H  HNH1  0   0.381  -7.0137   0.5739  -0.7742
 K0X  H261  H  HNH1  0   0.405   3.8778  -0.3918   1.2009
 K0X  H301  H  HCR6  0   0.280   7.3991  -0.9459  -2.2455
 K0X  H331  H  HCR6  0   0.280   9.5095   0.3117   1.2628
 K0X  H341  H  HCR6  0   0.264   7.4277   1.2939   2.1575
 K0X  C24   C  C     0   0.572   2.6493   0.9629   0.2974

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
 K0X  F32  C31   single    1.344  0.020  1.344
 K0X  C31  C33   aromatic  1.380  0.020  1.380
 K0X  C31  C30   aromatic  1.382  0.020  1.382
 K0X  C33  C34   aromatic  1.389  0.020  1.389
 K0X  C30  C29   aromatic  1.387  0.020  1.387
 K0X  C34  C28   aromatic  1.390  0.020  1.390
 K0X  C29  C28   aromatic  1.393  0.020  1.393
 K0X  C28  C27   single    1.508  0.020  1.508
 K0X  C27  N26   single    1.443  0.020  1.443
 K0X  N26  C24   single    1.349  0.020  1.349
 K0X  O25  C24   double    1.233  0.020  1.233
 K0X  C24  C23   single    1.472  0.020  1.472
 K0X  C23  C22   aromatic  1.388  0.020  1.388
 K0X  C23  C08   single    1.430  0.020  1.430
 K0X  C22  N21   aromatic  1.318  0.020  1.318
 K0X  C08  N07   single    1.335  0.020  1.335
 K0X  C08  N09   aromatic  1.331  0.020  1.331
 K0X  N07  C06   single    1.446  0.020  1.446
 K0X  N21  C10   single    1.347  0.020  1.347
 K0X  N09  C10   aromatic  1.329  0.020  1.329
 K0X  C06  C05   single    1.522  0.020  1.522
 K0X  C10  N11   single    1.341  0.020  1.341
 K0X  C04  C05   single    1.528  0.020  1.528
 K0X  C04  C03   single    1.531  0.020  1.531
 K0X  N11  C12   single    1.443  0.020  1.443
 K0X  N01  C02   single    1.446  0.020  1.446
 K0X  C03  C02   single    1.532  0.020  1.532
 K0X  C12  C13   single    1.525  0.020  1.525
 K0X  C02  C19   single    1.537  0.020  1.537
 K0X  C13  C14   single    1.528  0.020  1.528
 K0X  C19  O20   double    1.225  0.020  1.225
 K0X  C19  N18   single    1.342  0.020  1.342
 K0X  C15  C14   single    1.524  0.020  1.524
 K0X  C15  C16   single    1.522  0.020  1.522
 K0X  N18  C17   single    1.448  0.020  1.448
 K0X  C16  C17   single    1.529  0.020  1.529
 K0X  C14  H141  single    0.970  0.020  1.090
 K0X  C14  H142  single    0.970  0.020  1.090
 K0X  C15  H152  single    0.970  0.020  1.090
 K0X  C15  H151  single    0.970  0.020  1.090
 K0X  C16  H162  single    0.970  0.020  1.090
 K0X  C16  H161  single    0.970  0.020  1.090
 K0X  C17  H172  single    0.970  0.020  1.090
 K0X  C17  H171  single    0.970  0.020  1.090
 K0X  C13  H131  single    0.970  0.020  1.090
 K0X  C13  H132  single    0.970  0.020  1.090
 K0X  C12  H121  single    0.970  0.020  1.090
 K0X  C12  H122  single    0.970  0.020  1.090
 K0X  C27  H272  single    0.970  0.020  1.090
 K0X  C27  H271  single    0.970  0.020  1.090
 K0X  C29  H291  single    0.930  0.020  1.080
 K0X  C22  H221  single    0.930  0.020  1.080
 K0X  N01  H011  single    0.890  0.020  1.040
 K0X  N01  H012  single    0.890  0.020  1.040
 K0X  C02  H021  single    0.970  0.020  1.090
 K0X  C03  H032  single    0.970  0.020  1.090
 K0X  C03  H031  single    0.970  0.020  1.090
 K0X  C04  H042  single    0.970  0.020  1.090
 K0X  C04  H041  single    0.970  0.020  1.090
 K0X  C05  H051  single    0.970  0.020  1.090
 K0X  C05  H052  single    0.970  0.020  1.090
 K0X  C06  H062  single    0.970  0.020  1.090
 K0X  C06  H061  single    0.970  0.020  1.090
 K0X  N07  H071  single    0.860  0.020  1.020
 K0X  N11  H111  single    0.860  0.020  1.020
 K0X  N18  H181  single    0.860  0.020  1.020
 K0X  N26  H261  single    0.860  0.020  1.020
 K0X  C30  H301  single    0.930  0.020  1.080
 K0X  C33  H331  single    0.930  0.020  1.080
 K0X  C34  H341  single    0.930  0.020  1.080

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
 K0X  H142  C14  H141  106.04  3.000
 K0X  H142  C14  C13   109.48  3.000
 K0X  H141  C14  C13   108.76  3.000
 K0X  H142  C14  C15   109.69  3.000
 K0X  H141  C14  C15   109.48  3.000
 K0X  C13   C14  C15   113.14  3.000
 K0X  H151  C15  H152  106.23  3.000
 K0X  H151  C15  C16   108.53  3.000
 K0X  H152  C15  C16   109.55  3.000
 K0X  H151  C15  C14   109.12  3.000
 K0X  H152  C15  C14   109.29  3.000
 K0X  C16   C15  C14   113.84  3.000
 K0X  H161  C16  H162  106.21  3.000
 K0X  H161  C16  C17   107.96  3.000
 K0X  H162  C16  C17   109.39  3.000
 K0X  H161  C16  C15   110.10  3.000
 K0X  H162  C16  C15   109.65  3.000
 K0X  C17   C16  C15   113.28  3.000
 K0X  H171  C17  H172  107.11  3.000
 K0X  H171  C17  N18   108.30  3.000
 K0X  H172  C17  N18   108.45  3.000
 K0X  H171  C17  C16   110.19  3.000
 K0X  H172  C17  C16   109.90  3.000
 K0X  N18   C17  C16   112.71  3.000
 K0X  H132  C13  H131  106.57  3.000
 K0X  H132  C13  C12   109.08  3.000
 K0X  H131  C13  C12   109.14  3.000
 K0X  H132  C13  C14   109.22  3.000
 K0X  H131  C13  C14   109.82  3.000
 K0X  C12   C13  C14   112.81  3.000
 K0X  H122  C12  H121  106.86  3.000
 K0X  H122  C12  N11   107.43  3.000
 K0X  H121  C12  N11   110.27  3.000
 K0X  H122  C12  C13   110.99  3.000
 K0X  H121  C12  C13   109.44  3.000
 K0X  N11   C12  C13   111.72  3.000
 K0X  N21   C10  N11   115.67  3.000
 K0X  N11   C10  N09   118.59  3.000
 K0X  N21   C10  N09   125.74  3.000
 K0X  H271  C27  H272  106.51  3.000
 K0X  H271  C27  N26   108.02  3.000
 K0X  H272  C27  N26   110.49  3.000
 K0X  H271  C27  C28   110.18  3.000
 K0X  H272  C27  C28   109.52  3.000
 K0X  N26   C27  C28   111.96  3.000
 K0X  C34   C28  C29   118.61  3.000
 K0X  C29   C28  C27   121.13  3.000
 K0X  C34   C28  C27   120.25  3.000
 K0X  H291  C29  C30   118.86  3.000
 K0X  H291  C29  C28   120.07  3.000
 K0X  C30   C29  C28   121.07  3.000
 K0X  O20   C19  N18   123.12  3.000
 K0X  N18   C19  C02   116.01  3.000
 K0X  O20   C19  C02   120.79  3.000
 K0X  H221  C22  N21   114.78  3.000
 K0X  H221  C22  C23   119.92  3.000
 K0X  N21   C22  C23   125.29  3.000
 K0X  C08   C23  C24   122.51  3.000
 K0X  C08   C23  C22   114.50  3.000
 K0X  C24   C23  C22   122.90  3.000
 K0X  H012  N01  H011  108.85  3.000
 K0X  H012  N01  C02   112.38  3.000
 K0X  H011  N01  C02   113.18  3.000
 K0X  H021  C02  C03   108.37  3.000
 K0X  H021  C02  N01   106.10  3.000
 K0X  C03   C02  N01   109.81  3.000
 K0X  H021  C02  C19   103.19  3.000
 K0X  C03   C02  C19   111.19  3.000
 K0X  N01   C02  C19   117.52  3.000
 K0X  H031  C03  H032  106.15  3.000
 K0X  H031  C03  C04   109.57  3.000
 K0X  H032  C03  C04   109.76  3.000
 K0X  H031  C03  C02   110.04  3.000
 K0X  H032  C03  C02   107.68  3.000
 K0X  C04   C03  C02   113.38  3.000
 K0X  H041  C04  H042  105.77  3.000
 K0X  H041  C04  C05   107.35  3.000
 K0X  H042  C04  C05   109.94  3.000
 K0X  H041  C04  C03   109.07  3.000
 K0X  H042  C04  C03   109.50  3.000
 K0X  C05   C04  C03   114.80  3.000
 K0X  H052  C05  H051  106.57  3.000
 K0X  H052  C05  C06   109.13  3.000
 K0X  H051  C05  C06   109.01  3.000
 K0X  H052  C05  C04   109.59  3.000
 K0X  H051  C05  C04   108.32  3.000
 K0X  C06   C05  C04   113.95  3.000
 K0X  H061  C06  H062  106.68  3.000
 K0X  H061  C06  N07   110.37  3.000
 K0X  H062  C06  N07   109.01  3.000
 K0X  H061  C06  C05   109.87  3.000
 K0X  H062  C06  C05   110.38  3.000
 K0X  N07   C06  C05   110.45  3.000
 K0X  H071  N07  C08   116.24  3.000
 K0X  H071  N07  C06   119.38  3.000
 K0X  C08   N07  C06   123.37  3.000
 K0X  N09   C08  N07   117.17  3.000
 K0X  N09   C08  C23   120.63  3.000
 K0X  N07   C08  C23   122.20  3.000
 K0X  C08   N09  C10   118.52  3.000
 K0X  H111  N11  C10   115.81  3.000
 K0X  H111  N11  C12   118.19  3.000
 K0X  C10   N11  C12   125.82  3.000
 K0X  H181  N18  C19   117.90  3.000
 K0X  H181  N18  C17   116.91  3.000
 K0X  C19   N18  C17   123.77  3.000
 K0X  C22   N21  C10   115.22  3.000
 K0X  H261  N26  C24   119.23  3.000
 K0X  H261  N26  C27   116.38  3.000
 K0X  C24   N26  C27   124.07  3.000
 K0X  H301  C30  C31   120.48  3.000
 K0X  H301  C30  C29   120.90  3.000
 K0X  C31   C30  C29   118.62  3.000
 K0X  C33   C31  F32   119.14  3.000
 K0X  C33   C31  C30   121.99  3.000
 K0X  F32   C31  C30   118.87  3.000
 K0X  H331  C33  C34   120.87  3.000
 K0X  H331  C33  C31   120.69  3.000
 K0X  C34   C33  C31   118.44  3.000
 K0X  H341  C34  C33   119.02  3.000
 K0X  H341  C34  C28   119.71  3.000
 K0X  C33   C34  C28   121.27  3.000
 K0X  N26   C24  O25   121.62  3.000
 K0X  O25   C24  C23   121.95  3.000
 K0X  N26   C24  C23   116.43  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
 K0X  CONST_01  C23   C22  N21  C10     0.00   0.0  0
 K0X  CONST_02  C23   C08  N09  C10     0.00   0.0  0
 K0X  CONST_03  C31   C33  C34  C28     0.00   0.0  0
 K0X  CONST_04  C31   C30  C29  C28     0.00   0.0  0
 K0X  CONST_05  C33   C31  C30  C29     0.00   0.0  0
 K0X  CONST_06  C33   C34  C28  C29     0.00   0.0  0
 K0X  CONST_07  N09   C08  C23  C22     0.00   0.0  0
 K0X  CONST_08  N09   C10  N21  C22     0.00   0.0  0
 K0X  CONST_09  N21   C22  C23  C08     0.00   0.0  0
 K0X  CONST_10  N21   C10  N09  C08     0.00   0.0  0
 K0X  CONST_11  C34   C33  C31  C30     0.00   0.0  0
 K0X  CONST_12  C34   C28  C29  C30     0.00   0.0  0
 K0X  CONST_14  N21   C10  N11  C12   180.00   0.0  0
 K0X  CONST_15  N09   C10  N11  C12     0.00   0.0  0
 K0X  CONST_16  C06   N07  C08  C23   180.00   0.0  0
 K0X  CONST_17  N09   C08  N07  C06     0.00   0.0  0
 K0X  CONST_18  C33   C34  C28  C27   180.00   0.0  0
 K0X  CONST_19  C30   C29  C28  C27   180.00   0.0  0
 K0X  CONST_20  F32   C31  C30  C29   180.00   0.0  0
 K0X  CONST_21  N21   C22  C23  C24   180.00   0.0  0
 K0X  CONST_22  N07   C08  C23  C24     0.00   0.0  0
 K0X  CONST_23  N09   C08  C23  C24   180.00   0.0  0
 K0X  CONST_24  C34   C33  C31  F32   180.00   0.0  0
 K0X  CONST_25  O20   C19  N18  C17     0.00   0.0  0
 K0X  CONST_26  H221  C22  N21  C10   180.00   0.0  0
 K0X  CONST_27  H331  C33  C34  C28   180.00   0.0  0
 K0X  CONST_28  H301  C30  C29  C28   180.00   0.0  0
 K0X  CONST_29  H341  C34  C28  C29   180.00   0.0  0
 K0X  CONST_30  H291  C29  C30  C31   180.00   0.0  0
 K0X  CONST_31  H181  N18  C19  C02     0.00   0.0  0
 K0X  CONST_32  H071  N07  C08  C23     0.00   0.0  0
 K0X  CONST_33  H111  N11  C10  N09   180.00   0.0  0
 K0X  CONST_34  C23   C24  N26  C27   180.00   0.0  0
 K0X  CONST_35  H261  N26  C24  C23     0.00   0.0  0
 K0X  CONST_36  O25   C24  N26  C27     0.00   0.0  0
 K0X  Var_01    N11   C12  C13  C14  -179.28  30.0  1
 K0X  Var_02    C17   C16  C15  C14  -179.68  30.0  1
 K0X  Var_03    C12   C13  C14  C15   -64.40  30.0  1
 K0X  Var_04    N18   C17  C16  C15    57.57  30.0  1
 K0X  Var_05    C13   C14  C15  C16  -179.57  30.0  1
 K0X  Var_06    C19   N18  C17  C16   -94.03  30.0  1
 K0X  Var_07    C10   N11  C12  C13  -135.54  30.0  1
 K0X  Var_08    C05   C04  C03  C02   -91.89  30.0  1
 K0X  Var_09    C06   C05  C04  C03    60.13  30.0  1
 K0X  Var_10    N07   C06  C05  C04   173.46  30.0  1
 K0X  Var_11    C08   N07  C06  C05   175.17  30.0  1
 K0X  Var_12    N26   C27  C28  C29    43.97  30.0  2
 K0X  Var_13    N26   C24  C23  C22   -22.42  30.0  2
 K0X  Var_14    C24   N26  C27  C28  -130.97  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
 K0X  chir_01  C02  N01  C03  C19  negativ

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
 K0X  plan-1  C10   0.020
 K0X  plan-1  C22   0.020
 K0X  plan-1  C23   0.020
 K0X  plan-1  N07   0.020
 K0X  plan-1  C08   0.020
 K0X  plan-1  N09   0.020
 K0X  plan-1  N11   0.020
 K0X  plan-1  N21   0.020
 K0X  plan-1  H221  0.020
 K0X  plan-1  C24   0.020
 K0X  plan-2  C27   0.020
 K0X  plan-2  C28   0.020
 K0X  plan-2  C29   0.020
 K0X  plan-2  C30   0.020
 K0X  plan-2  C31   0.020
 K0X  plan-2  F32   0.020
 K0X  plan-2  C33   0.020
 K0X  plan-2  C34   0.020
 K0X  plan-2  H291  0.020
 K0X  plan-2  H301  0.020
 K0X  plan-2  H331  0.020
 K0X  plan-2  H341  0.020
 K0X  plan-3  C17   0.020
 K0X  plan-3  C19   0.020
 K0X  plan-3  C02   0.020
 K0X  plan-3  N18   0.020
 K0X  plan-3  O20   0.020
 K0X  plan-3  H181  0.020
 K0X  plan-4  C27   0.020
 K0X  plan-4  C23   0.020
 K0X  plan-4  O25   0.020
 K0X  plan-4  N26   0.020
 K0X  plan-4  H261  0.020
 K0X  plan-4  C24   0.020
 K0X  plan-5  C06   0.020
 K0X  plan-5  N07   0.020
 K0X  plan-5  C08   0.020
 K0X  plan-5  H071  0.020
 K0X  plan-6  C12   0.020
 K0X  plan-6  C10   0.020
 K0X  plan-6  N11   0.020
 K0X  plan-6  H111  0.020

