# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 00:17:24 2022
#   Inital geometry file: a 176 line input string
#   Ligand name: methyl N~6~-acetyl-N~2~-[(2,3-dihydroxyphenyl)carbonyl]-N~6~-hydroxy-D-lysyl-N~6~-acetyl-N~6~-hydroxy-L-lysinate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)[C@H](CCCCN(O)C(C)=O)NC(=O)[C@@H](CCCCN(O)C(C)=O)NC(=O)c1cccc(O)c1O
#
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
 RKS  RKS  'methyl N~6~-acetyl-N~2~-[(2,3-dihydroxyphenyl)carbonyl]-N~6~-hydroxy-D-lysyl-N~6~-acetyl-N~6~-hydroxy-L-lysinate'  ligand  74  38  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_RKS
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
 RKS  C1    C  CR6   0  -0.166   4.4760  -1.6010   0.3709
 RKS  N1    N  NH1   0  -0.633   2.4819  -1.1413  -0.8531
 RKS  O1    O  OH1   0  -0.611   4.0416  -3.0371   2.2034
 RKS  C2    C  CR6   0   0.281   4.9140  -2.5156   1.3244
 RKS  N4    N  NH1   0  -0.649  -1.1525  -1.5499  -0.7329
 RKS  O2    O  OH1   0  -0.646   6.6009  -3.8078   2.2819
 RKS  C4    C  CR6   0   0.266   6.2622  -2.9061   1.3332
 RKS  O3    O  O     0  -0.474   2.4913  -0.7533   1.3787
 RKS  C5    C  CR16  0  -0.370   7.1500  -2.3781   0.4129
 RKS  N2    N  NT    0  -0.191  -6.7434   1.6696   0.9168
 RKS  C6    C  CR16  0  -0.264   6.7095  -1.4598  -0.5336
 RKS  C7    C  CR16  0  -0.293   5.3812  -1.0795  -0.5571
 RKS  C8    C  C     0   0.548   3.0520  -1.1401   0.3679
 RKS  O6    O  OH1   0  -0.550  -6.7869   2.5888  -0.0974
 RKS  O7    O  O     0  -0.499  -7.8660   0.5864   2.5239
 RKS  C9    C  CH1   0  -0.226   1.1171  -0.7659  -1.1134
 RKS  C10   C  CH2   0  -0.441   0.7692   0.6689  -0.6899
 RKS  C11   C  C     0   0.584   0.1549  -1.8143  -0.5423
 RKS  C12   C  CH1   0  -0.176  -2.1665  -2.5058  -0.3770
 RKS  C13   C  CH2   0  -0.426   1.7290   1.7058  -1.2564
 RKS  C14   C  CH2   0  -0.433   1.3386   3.1198  -0.8442
 RKS  C15   C  C     0   0.594  -2.0361  -3.7610  -1.2285
 RKS  C16   C  CH2   0  -0.469  -3.5571  -1.8935  -0.5673
 RKS  C17   C  CH2   0  -0.425  -3.8252  -0.7307   0.3810
 RKS  C18   C  CH2   0  -0.442  -5.2012  -0.1186   0.1555
 RKS  C19   C  CH2   0  -0.279  -5.4665   1.0255   1.1277
 RKS  C20   C  C     0   0.498  -7.8693   1.4085   1.6180
 RKS  C21   C  CH3   0  -0.764  -9.1018   2.1808   1.2232
 RKS  HN1   H  HNH1  0   0.408   2.9742  -1.6024  -1.6002
 RKS  HO1   H  HOH1  0   0.475   4.4809  -3.6938   2.7579
 RKS  HN2   H  HNH1  0   0.405  -1.4167  -0.7952  -1.3463
 RKS  HO2   H  HOH1  0   0.484   7.5185  -4.0851   2.1847
 RKS  H5    H  HCR6  0   0.261   7.4088  -1.0449  -1.2464
 RKS  H6    H  HCR6  0   0.261   5.0418  -0.3571  -1.2884
 RKS  C22   C  CH3   0  -0.425  -2.6107  -6.0414  -1.3377
 RKS  HO7   H  HOH1  0   0.475  -6.9699   2.1005  -0.9124
 RKS  HO8   H  HCH1  0   0.299   1.0055  -0.8154  -2.2017
 RKS  H12   H  HCH2  0   0.233  -0.2338   0.9031  -1.0552
 RKS  H13   H  HCH2  0   0.248   0.7286   0.7453   0.3963
 RKS  H13A  H  HCH1  0   0.283  -2.0507  -2.7862   0.6732
 RKS  H17   H  HCH2  0   0.231   2.7492   1.5030  -0.9209
 RKS  H18   H  HCH2  0   0.222   1.7436   1.6285  -2.3489
 RKS  C23   C  CH2   0  -0.282   2.2579   4.1609  -1.4705
 RKS  H18A  H  HCH2  0   0.227   0.3048   3.3190  -1.1388
 RKS  H19   H  HCH2  0   0.229   1.3822   3.2082   0.2453
 RKS  H19A  H  HCH2  0   0.246  -3.6698  -1.5679  -1.6069
 RKS  H19B  H  HCH2  0   0.263  -4.3071  -2.6700  -0.4034
 RKS  H30   H  HCH2  0   0.232  -3.7424  -1.0835   1.4139
 RKS  H30A  H  HCH2  0   0.229  -3.0621   0.0433   0.2594
 RKS  H31   H  HCH2  0   0.226  -5.2703   0.2424  -0.8754
 RKS  H31A  H  HCH2  0   0.234  -5.9754  -0.8819   0.2771
 RKS  H32   H  HCH2  0   0.253  -4.6896   1.7885   1.0410
 RKS  H32A  H  HCH2  0   0.252  -5.4405   0.6596   2.1530
 RKS  H33   H  HCH3  0   0.255  -9.9172   1.8976   1.8836
 RKS  H33A  H  HCH3  0   0.266  -8.9471   3.2569   1.2982
 RKS  H37   H  HCH3  0   0.261  -9.3987   1.9664   0.1959
 RKS  N3    N  NT    0  -0.196   1.9332   5.5202  -1.0944
 RKS  C24   C  C     0   0.502   2.4216   6.1331   0.0111
 RKS  O9    O  OH1   0  -0.549   0.7750   6.0131  -1.6409
 RKS  O10   O  O     0  -0.496   3.3182   5.6209   0.6657
 RKS  C25   C  CH3   0  -0.764   1.8254   7.4729   0.3570
 RKS  H311  H  HCH3  0   0.241  -3.1852  -5.9554  -2.2596
 RKS  H321  H  HCH3  0   0.242  -1.6042  -6.3872  -1.5710
 RKS  H331  H  HCH3  0   0.253  -3.0930  -6.7549  -0.6767
 RKS  H34   H  HCH2  0   0.249   3.2922   3.9793  -1.1823
 RKS  H35   H  HCH2  0   0.248   2.2201   4.0971  -2.5607
 RKS  H36   H  HOH1  0   0.477   1.0354   6.4708  -2.4516
 RKS  H371  H  HCH3  0   0.266   0.7842   7.3730   0.6648
 RKS  H38   H  HCH3  0   0.254   2.3890   7.9048   1.1800
 RKS  H39   H  HCH3  0   0.261   1.8496   8.1627  -0.4859
 RKS  H4    H  HCR6  0   0.278   8.1894  -2.6850   0.4331
 RKS  O4    O  O     0  -0.467   0.5362  -2.8251   0.0177
 RKS  O5    O  O2    0  -0.451  -2.5827  -4.8030  -0.6255
 RKS  O8    O  O     0  -0.444  -1.5412  -3.7930  -2.3249

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
 RKS  C1   C8    single    1.497  0.020  1.497
 RKS  N1   C9    single    1.439  0.020  1.439
 RKS  N1   HN1   single    0.860  0.020  1.020
 RKS  O1   HO1   single    0.850  0.020  0.980
 RKS  C2   C1    aromatic  1.392  0.020  1.392
 RKS  C2   O1    single    1.344  0.020  1.344
 RKS  N4   C12   single    1.438  0.020  1.438
 RKS  N4   HN2   single    0.890  0.020  1.040
 RKS  O2   C4    single    1.352  0.020  1.352
 RKS  O2   HO2   single    0.850  0.020  0.980
 RKS  C4   C2    aromatic  1.404  0.020  1.404
 RKS  C5   C4    aromatic  1.383  0.020  1.383
 RKS  C5   C6    aromatic  1.390  0.020  1.390
 RKS  N2   C19   single    1.446  0.020  1.446
 RKS  C6   C7    aromatic  1.382  0.020  1.382
 RKS  C6   H5    single    0.930  0.020  1.080
 RKS  C7   C1    aromatic  1.397  0.020  1.397
 RKS  C7   H6    single    0.930  0.020  1.080
 RKS  O4   C11   double    1.217  0.020  1.217
 RKS  C8   N1    single    1.348  0.020  1.348
 RKS  C8   O3    double    1.219  0.020  1.219
 RKS  O5   C22   single    1.429  0.020  1.429
 RKS  O6   N2    single    1.369  0.020  1.369
 RKS  O6   HO7   single    0.850  0.020  0.980
 RKS  O7   C20   double    1.223  0.020  1.223
 RKS  C9   C10   single    1.536  0.020  1.536
 RKS  C9   HO8   single    0.970  0.020  1.090
 RKS  C10  C13   single    1.522  0.020  1.522
 RKS  C10  H12   single    0.970  0.020  1.090
 RKS  C10  H13   single    0.970  0.020  1.090
 RKS  C11  N4    single    1.347  0.020  1.347
 RKS  C11  C9    single    1.533  0.020  1.533
 RKS  C12  C15   single    1.522  0.020  1.522
 RKS  C12  H13A  single    0.970  0.020  1.090
 RKS  C13  C14   single    1.524  0.020  1.524
 RKS  C13  H17   single    0.970  0.020  1.090
 RKS  C13  H18   single    0.970  0.020  1.090
 RKS  C14  C23   single    1.524  0.020  1.524
 RKS  C14  H18A  single    0.970  0.020  1.090
 RKS  C14  H19   single    0.970  0.020  1.090
 RKS  C15  O5    single    1.322  0.020  1.322
 RKS  C15  O8    double    1.203  0.020  1.203
 RKS  C16  C12   single    1.531  0.020  1.531
 RKS  C16  H19A  single    0.970  0.020  1.090
 RKS  C16  H19B  single    0.970  0.020  1.090
 RKS  C17  C16   single    1.524  0.020  1.524
 RKS  C17  H30   single    0.970  0.020  1.090
 RKS  C17  H30A  single    0.970  0.020  1.090
 RKS  C18  C17   single    1.523  0.020  1.523
 RKS  C18  H31   single    0.970  0.020  1.090
 RKS  C18  H31A  single    0.970  0.020  1.090
 RKS  C19  C18   single    1.525  0.020  1.525
 RKS  C19  H32   single    0.970  0.020  1.090
 RKS  C19  H32A  single    0.970  0.020  1.090
 RKS  C20  N2    single    1.352  0.020  1.352
 RKS  C20  C21   single    1.507  0.020  1.507
 RKS  C21  H33   single    0.970  0.020  1.090
 RKS  C21  H33A  single    0.970  0.020  1.090
 RKS  C21  H37   single    0.970  0.020  1.090
 RKS  C22  H311  single    0.970  0.020  1.090
 RKS  C22  H321  single    0.970  0.020  1.090
 RKS  C22  H331  single    0.970  0.020  1.090
 RKS  C23  N3    single    1.447  0.020  1.447
 RKS  C23  H34   single    0.970  0.020  1.090
 RKS  C23  H35   single    0.970  0.020  1.090
 RKS  N3   C24   single    1.355  0.020  1.355
 RKS  N3   O9    single    1.372  0.020  1.372
 RKS  C24  O10   double    1.223  0.020  1.223
 RKS  C24  C25   single    1.507  0.020  1.507
 RKS  O9   H36   single    0.850  0.020  0.980
 RKS  C25  H371  single    0.970  0.020  1.090
 RKS  C25  H38   single    0.970  0.020  1.090
 RKS  C25  H39   single    0.970  0.020  1.090
 RKS  C5   H4    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
 RKS  C8    C1   C7    120.01  3.000
 RKS  C7    C1   C2    119.75  3.000
 RKS  C8    C1   C2    120.21  3.000
 RKS  HN1   N1   C9    116.69  3.000
 RKS  HN1   N1   C8    117.78  3.000
 RKS  C9    N1   C8    124.39  3.000
 RKS  HO1   O1   C2    110.14  3.000
 RKS  C4    C2   O1    120.77  3.000
 RKS  C4    C2   C1    119.30  3.000
 RKS  O1    C2   C1    119.92  3.000
 RKS  HN2   N4   C12   117.62  3.000
 RKS  HN2   N4   C11   119.17  3.000
 RKS  C12   N4   C11   121.24  3.000
 RKS  HO2   O2   C4    111.08  3.000
 RKS  C5    C4   O2    124.09  3.000
 RKS  C5    C4   C2    120.40  3.000
 RKS  O2    C4   C2    115.50  3.000
 RKS  H4    C5   C6    120.22  3.000
 RKS  H4    C5   C4    119.67  3.000
 RKS  C6    C5   C4    120.11  3.000
 RKS  C20   N2   C19   125.02  3.000
 RKS  C20   N2   O6    119.16  3.000
 RKS  C19   N2   O6    115.80  3.000
 RKS  H5    C6   C7    120.33  3.000
 RKS  H5    C6   C5    119.82  3.000
 RKS  C7    C6   C5    119.85  3.000
 RKS  H6    C7   C6    119.76  3.000
 RKS  H6    C7   C1    119.64  3.000
 RKS  C6    C7   C1    120.58  3.000
 RKS  O3    C8   N1    123.86  3.000
 RKS  O3    C8   C1    122.26  3.000
 RKS  N1    C8   C1    113.83  3.000
 RKS  HO7   O6   N2    106.92  3.000
 RKS  HO8   C9   C11   105.98  3.000
 RKS  C11   C9   C10   113.20  3.000
 RKS  HO8   C9   C10   107.05  3.000
 RKS  C11   C9   N1    110.45  3.000
 RKS  HO8   C9   N1    105.33  3.000
 RKS  C10   C9   N1    114.12  3.000
 RKS  H13   C10  H12   106.50  3.000
 RKS  H13   C10  C13   110.28  3.000
 RKS  H12   C10  C13   107.96  3.000
 RKS  H13   C10  C9    110.41  3.000
 RKS  H12   C10  C9    108.42  3.000
 RKS  C13   C10  C9    113.01  3.000
 RKS  C9    C11  O4    122.87  3.000
 RKS  C9    C11  N4    114.96  3.000
 RKS  O4    C11  N4    122.15  3.000
 RKS  H13A  C12  C16   108.55  3.000
 RKS  C16   C12  C15   109.75  3.000
 RKS  H13A  C12  C15   108.47  3.000
 RKS  C16   C12  N4    110.10  3.000
 RKS  H13A  C12  N4    109.49  3.000
 RKS  C15   C12  N4    110.44  3.000
 RKS  H18   C13  H17   106.30  3.000
 RKS  H18   C13  C14   109.80  3.000
 RKS  H17   C13  C14   109.17  3.000
 RKS  H18   C13  C10   109.36  3.000
 RKS  H17   C13  C10   110.36  3.000
 RKS  C14   C13  C10   111.71  3.000
 RKS  H19   C14  H18A  106.94  3.000
 RKS  H19   C14  C23   109.28  3.000
 RKS  H18A  C14  C23   109.59  3.000
 RKS  H19   C14  C13   109.52  3.000
 RKS  H18A  C14  C13   109.79  3.000
 RKS  C23   C14  C13   111.61  3.000
 RKS  C12   C15  O8    124.52  3.000
 RKS  O8    C15  O5    124.38  3.000
 RKS  C12   C15  O5    111.06  3.000
 RKS  H19B  C16  H19A  106.46  3.000
 RKS  H19B  C16  C17   109.17  3.000
 RKS  H19A  C16  C17   110.23  3.000
 RKS  C17   C16  C12   112.80  3.000
 RKS  H19B  C16  C12   108.71  3.000
 RKS  H19A  C16  C12   109.28  3.000
 RKS  H30A  C17  H30   106.27  3.000
 RKS  H30A  C17  C18   109.24  3.000
 RKS  H30   C17  C18   109.74  3.000
 RKS  C18   C17  C16   111.92  3.000
 RKS  H30A  C17  C16   110.36  3.000
 RKS  H30   C17  C16   109.14  3.000
 RKS  H31A  C18  H31   106.87  3.000
 RKS  H31A  C18  C19   109.24  3.000
 RKS  H31   C18  C19   110.00  3.000
 RKS  C19   C18  C17   111.37  3.000
 RKS  H31A  C18  C17   110.03  3.000
 RKS  H31   C18  C17   109.22  3.000
 RKS  H32A  C19  H32   107.01  3.000
 RKS  H32A  C19  C18   110.13  3.000
 RKS  H32   C19  C18   110.47  3.000
 RKS  H32A  C19  N2    107.95  3.000
 RKS  H32   C19  N2    107.78  3.000
 RKS  C18   C19  N2    113.27  3.000
 RKS  C21   C20  O7    122.72  3.000
 RKS  C21   C20  N2    116.50  3.000
 RKS  O7    C20  N2    120.77  3.000
 RKS  H37   C21  H33A  107.31  3.000
 RKS  H37   C21  H33   108.47  3.000
 RKS  H33A  C21  H33   108.78  3.000
 RKS  H37   C21  C20   111.64  3.000
 RKS  H33A  C21  C20   111.84  3.000
 RKS  H33   C21  C20   108.71  3.000
 RKS  H331  C22  H321  109.40  3.000
 RKS  H331  C22  H311  109.44  3.000
 RKS  H321  C22  H311  109.33  3.000
 RKS  H331  C22  O5    105.95  3.000
 RKS  H321  C22  O5    111.33  3.000
 RKS  H311  C22  O5    111.32  3.000
 RKS  H35   C23  H34   106.68  3.000
 RKS  H35   C23  N3    107.83  3.000
 RKS  H34   C23  N3    107.51  3.000
 RKS  H35   C23  C14   110.45  3.000
 RKS  H34   C23  C14   110.51  3.000
 RKS  N3    C23  C14   113.56  3.000
 RKS  O9    N3   C24   117.81  3.000
 RKS  O9    N3   C23   115.04  3.000
 RKS  C24   N3   C23   123.78  3.000
 RKS  C25   C24  O10   122.67  3.000
 RKS  C25   C24  N3    116.55  3.000
 RKS  O10   C24  N3    120.77  3.000
 RKS  H36   O9   N3    106.07  3.000
 RKS  H39   C25  H38   108.83  3.000
 RKS  H39   C25  H371  107.31  3.000
 RKS  H38   C25  H371  108.53  3.000
 RKS  H39   C25  C24   112.12  3.000
 RKS  H38   C25  C24   108.78  3.000
 RKS  H371  C25  C24   111.17  3.000
 RKS  C22   O5   C15   117.64  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
 RKS  CONST_01  C5    C4   C2   C1      0.00   0.0  0
 RKS  CONST_02  C5    C6   C7   C1      0.00   0.0  0
 RKS  CONST_03  C6    C7   C1   C2      0.00   0.0  0
 RKS  CONST_04  C6    C5   C4   C2      0.00   0.0  0
 RKS  CONST_05  C7    C1   C2   C4      0.00   0.0  0
 RKS  CONST_06  C7    C6   C5   C4      0.00   0.0  0
 RKS  CONST_07  O2    C4   C2   C1    180.00   0.0  0
 RKS  CONST_08  C7    C1   C2   O1    180.00   0.0  0
 RKS  CONST_09  C5    C4   C2   O1    180.00   0.0  0
 RKS  CONST_10  C6    C5   C4   O2    180.00   0.0  0
 RKS  CONST_11  C8    C1   C2   C4    180.00   0.0  0
 RKS  CONST_12  C8    C1   C7   C6    180.00   0.0  0
 RKS  CONST_13  H5    C6   C7   C1    180.00   0.0  0
 RKS  CONST_14  H6    C7   C1   C2    180.00   0.0  0
 RKS  CONST_15  H4    C5   C4   C2    180.00   0.0  0
 RKS  CONST_16  C9    N1   C8   C1    180.00   0.0  0
 RKS  CONST_17  HN1   N1   C8   C1      0.00   0.0  0
 RKS  CONST_18  C9    N1   C8   O3      0.00   0.0  0
 RKS  CONST_19  C12   N4   C11  O4      0.00   0.0  0
 RKS  CONST_20  O7    C20  N2   O6    180.00   0.0  0
 RKS  CONST_21  C21   C20  N2   O6      0.00   0.0  0
 RKS  CONST_22  C19   N2   C20  O7      0.00   0.0  0
 RKS  CONST_23  C12   N4   C11  C9    180.00   0.0  0
 RKS  CONST_24  C21   C20  N2   C19   180.00   0.0  0
 RKS  CONST_25  O10   C24  N3   C23     0.00   0.0  0
 RKS  CONST_26  C25   C24  N3   C23   180.00   0.0  0
 RKS  CONST_27  O10   C24  N3   O9    180.00   0.0  0
 RKS  CONST_28  C25   C24  N3   O9      0.00   0.0  0
 RKS  CONST_29  HN2   N4   C11  O4    180.00   0.0  0
 RKS  Var_01    C2    C1   C8   N1   -134.08  30.0  2
 RKS  Var_02    C17   C18  C19  N2    177.83  30.0  3
 RKS  Var_03    C18   C19  N2   O6    -80.61  30.0  3
 RKS  Var_04    C14   C13  C10  C9    178.72  30.0  3
 RKS  Var_05    C23   C14  C13  C10  -177.07  30.0  3
 RKS  Var_06    C18   C17  C16  C12   178.82  30.0  2
 RKS  Var_07    N3    C23  C14  C13  -179.36  30.0  3
 RKS  Var_08    C24   N3   C23  C14    87.67  30.0  3
 RKS  Var_09    C19   C18  C17  C16   178.92  30.0  1
 RKS  Var_10    H33   C21  C20  N2   -178.21  30.0  3
 RKS  Var_11    H311  C22  O5   C15   -61.11  30.0  3
 RKS  Var_12    H371  C25  C24  N3     67.69  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
 RKS  chir_01  C9   N1  C10  C11  positiv
 RKS  chir_02  C12  N4  C16  C15  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
 RKS  plan-1  C1   0.020
 RKS  plan-1  O1   0.020
 RKS  plan-1  C2   0.020
 RKS  plan-1  O2   0.020
 RKS  plan-1  C4   0.020
 RKS  plan-1  C5   0.020
 RKS  plan-1  C6   0.020
 RKS  plan-1  C7   0.020
 RKS  plan-1  C8   0.020
 RKS  plan-1  H5   0.020
 RKS  plan-1  H6   0.020
 RKS  plan-1  H4   0.020
 RKS  plan-2  C12  0.020
 RKS  plan-2  C15  0.020
 RKS  plan-2  O5   0.020
 RKS  plan-2  O8   0.020
 RKS  plan-3  C1   0.020
 RKS  plan-3  N1   0.020
 RKS  plan-3  O3   0.020
 RKS  plan-3  C8   0.020
 RKS  plan-3  C9   0.020
 RKS  plan-3  HN1  0.020
 RKS  plan-4  N4   0.020
 RKS  plan-4  C9   0.020
 RKS  plan-4  C11  0.020
 RKS  plan-4  C12  0.020
 RKS  plan-4  HN2  0.020
 RKS  plan-4  O4   0.020
 RKS  plan-5  N2   0.020
 RKS  plan-5  O6   0.020
 RKS  plan-5  O7   0.020
 RKS  plan-5  C19  0.020
 RKS  plan-5  C20  0.020
 RKS  plan-5  C21  0.020
 RKS  plan-6  C23  0.020
 RKS  plan-6  N3   0.020
 RKS  plan-6  C24  0.020
 RKS  plan-6  O9   0.020
 RKS  plan-6  O10  0.020
 RKS  plan-6  C25  0.020

