# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 14 14:25:47 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: N-[5-[4-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxy-pyridin-3-yl]methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ncc(cc1N[S](C)(=O)=O)c2cc3[nH]ncc3c(c2)c4oc(CN5C[C@@H](C)O[C@@H](C)C5)cn4
#
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
 OKO  OKO  N-[5-[4-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxy-pyridin-3-yl]methanesulfonamide  ligand  64  36  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_OKO
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
 OKO  O2    O  OS    0  -0.653   5.2672   0.0300  -1.9691
 OKO  S     S  S     0   1.317   5.8993   1.1400  -1.2778
 OKO  O1    O  OS    0  -0.661   7.3461   1.1928  -1.1629
 OKO  C6    C  CH3   0  -0.793   5.3243   2.6530  -2.0121
 OKO  N1    N  NC1   0  -0.813   5.3264   1.1284   0.2870
 OKO  C5    C  CR6   0   0.133   3.9346   1.0553   0.5095
 OKO  C1    C  CR6   0   0.528   3.1959   2.1954   0.8800
 OKO  O     O  O2    0  -0.469   3.8698   3.3344   0.9993
 OKO  C     C  CH3   0  -0.418   3.1535   4.5077   1.3676
 OKO  C4    C  CR16  0  -0.188   3.2531  -0.1340   0.3759
 OKO  C3    C  CR6   0  -0.021   1.8728  -0.1832   0.5930
 OKO  C2    C  CR16  0  -0.097   1.2603   1.0030   0.9696
 OKO  N     N  N     0  -0.450   1.9056   2.1561   1.1141
 OKO  C7    C  CR6   0   0.099   1.1113  -1.4375   0.4517
 OKO  C23   C  CR16  0  -0.360   1.6808  -2.6432   0.8148
 OKO  C22   C  CR56  0   0.465   0.9079  -3.7939   0.6512
 OKO  N5    N  NR15  0  -0.554   1.1815  -5.0915   0.9122
 OKO  N4    N  N     0  -0.216   0.1593  -5.8932   0.6189
 OKO  C21   C  CR15  0  -0.157  -0.8053  -5.1326   0.1621
 OKO  C20   C  CR56  0  -0.106  -0.4045  -3.7704   0.1513
 OKO  C9    C  CR6   0   0.010  -0.9737  -2.5343  -0.2135
 OKO  C8    C  CR16  0  -0.410  -0.2057  -1.3964  -0.0615
 OKO  C10   C  CR5   0   0.480  -2.3262  -2.4760  -0.7356
 OKO  O4    O  O     0  -0.422  -2.8407  -1.2853  -1.0724
 OKO  C12   C  CR5   0   0.329  -4.1042  -1.5338  -1.4992
 OKO  C11   C  CR15  0  -0.231  -4.2936  -2.8681  -1.4026
 OKO  N2    N  N     0  -0.439  -3.1494  -3.4554  -0.9175
 OKO  C13   C  CH2   0  -0.379  -4.9399  -0.3959  -1.9505
 OKO  N3    N  NT    0  -0.435  -5.0477   0.6322  -0.9364
 OKO  C19   C  CH2   0  -0.281  -5.6161   1.8550  -1.4684
 OKO  C17   C  CH1   0   0.033  -5.6306   2.9328  -0.3959
 OKO  C18   C  CH3   0  -0.687  -6.2675   4.2150  -0.8882
 OKO  O3    O  O2    0  -0.496  -6.3485   2.4864   0.7390
 OKO  C15   C  CH1   0   0.036  -5.8207   1.2905   1.2802
 OKO  C16   C  CH3   0  -0.687  -6.6654   0.9034   2.4758
 OKO  C14   C  CH2   0  -0.280  -5.7951   0.1939   0.2269
 OKO  H61C  H  HCH3  0   0.290   4.2373   2.6803  -1.9867
 OKO  H62C  H  HCH3  0   0.297   5.7396   3.4969  -1.4677
 OKO  H63C  H  HCH3  0   0.310   5.6647   2.6692  -3.0460
 OKO  H1    H  HNC1  0   0.420   5.8233   1.7898   0.8756
 OKO  H4    H  HCR6  0   0.279   3.7982  -1.0251   0.0949
 OKO  HC1   H  HCH3  0   0.235   2.3692   4.7413   0.6476
 OKO  HC2   H  HCH3  0   0.236   2.7072   4.4103   2.3574
 OKO  HC3   H  HCH3  0   0.253   3.8862   5.3095   1.3779
 OKO  H2    H  HCR6  0   0.270   0.1980   1.0301   1.1846
 OKO  H23   H  HCR6  0   0.278   2.6788  -2.6972   1.2304
 OKO  H8    H  HCR6  0   0.261  -0.6079  -0.4382  -0.3613
 OKO  H5    H  HNR5  0   0.420   2.0338  -5.4808   1.2811
 OKO  H21   H  HCR5  0   0.268  -1.7463  -5.5570  -0.1463
 OKO  H11   H  HCR5  0   0.273  -5.1760  -3.4371  -1.6484
 OKO  H131  H  HCH2  0   0.270  -4.4925   0.0507  -2.8445
 OKO  H132  H  HCH2  0   0.234  -5.9160  -0.8015  -2.2609
 OKO  H191  H  HCH2  0   0.243  -5.0066   2.1954  -2.3097
 OKO  H192  H  HCH2  0   0.195  -6.6426   1.7040  -1.8484
 OKO  H141  H  HCH2  0   0.196  -6.8305  -0.0873  -0.0373
 OKO  H142  H  HCH2  0   0.245  -5.3217  -0.6924   0.6566
 OKO  H17   H  HCH1  0   0.200  -4.5866   3.1341  -0.1090
 OKO  H181  H  HCH3  0   0.227  -7.3028   4.0552  -1.1938
 OKO  H182  H  HCH3  0   0.241  -6.2524   4.9829  -0.1147
 OKO  H183  H  HCH3  0   0.232  -5.7173   4.5982  -1.7476
 OKO  H15   H  HCH1  0   0.201  -4.7840   1.4654   1.6084
 OKO  H161  H  HCH3  0   0.227  -7.6979   0.7059   2.1830
 OKO  H162  H  HCH3  0   0.232  -6.2689   0.0013   2.9421
 OKO  H163  H  HCH3  0   0.241  -6.6668   1.6926   3.2278

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
 OKO  O2   S     double    1.452  0.020  1.452
 OKO  S    O1    double    1.452  0.020  1.452
 OKO  S    C6    single    1.777  0.020  1.777
 OKO  S    N1    single    1.666  0.020  1.666
 OKO  N1   C5    single    1.411  0.020  1.411
 OKO  C5   C1    aromatic  1.408  0.020  1.408
 OKO  C5   C4    aromatic  1.377  0.020  1.377
 OKO  C1   O     single    1.329  0.020  1.329
 OKO  C1   N     aromatic  1.312  0.020  1.312
 OKO  O    C     single    1.423  0.020  1.423
 OKO  C4   C3    aromatic  1.398  0.020  1.398
 OKO  C3   C2    aromatic  1.387  0.020  1.387
 OKO  C3   C7    single    1.474  0.020  1.474
 OKO  C2   N     aromatic  1.329  0.020  1.329
 OKO  C7   C23   aromatic  1.382  0.020  1.382
 OKO  C7   C8    aromatic  1.414  0.020  1.414
 OKO  C23  C22   aromatic  1.396  0.020  1.396
 OKO  C22  N5    aromatic  1.352  0.020  1.352
 OKO  C22  C20   aromatic  1.405  0.020  1.405
 OKO  N5   N4    aromatic  1.332  0.020  1.332
 OKO  N4   C21   aromatic  1.311  0.020  1.311
 OKO  C21  C20   aromatic  1.420  0.020  1.420
 OKO  C20  C9    aromatic  1.409  0.020  1.409
 OKO  C9   C8    aromatic  1.381  0.020  1.381
 OKO  C9   C10   single    1.451  0.020  1.451
 OKO  C10  O4    aromatic  1.340  0.020  1.340
 OKO  C10  N2    aromatic  1.292  0.020  1.292
 OKO  O4   C12   aromatic  1.357  0.020  1.357
 OKO  C12  C11   aromatic  1.351  0.020  1.351
 OKO  C12  C13   single    1.482  0.020  1.482
 OKO  C11  N2    aromatic  1.375  0.020  1.375
 OKO  C13  N3    single    1.448  0.020  1.448
 OKO  N3   C19   single    1.450  0.020  1.450
 OKO  N3   C14   single    1.451  0.020  1.451
 OKO  C19  C17   single    1.521  0.020  1.521
 OKO  C17  C18   single    1.514  0.020  1.514
 OKO  C17  O3    single    1.415  0.020  1.415
 OKO  O3   C15   single    1.415  0.020  1.415
 OKO  C15  C16   single    1.514  0.020  1.514
 OKO  C15  C14   single    1.521  0.020  1.521
 OKO  C6   H61C  single    0.970  0.020  1.090
 OKO  C6   H62C  single    0.970  0.020  1.090
 OKO  C6   H63C  single    0.970  0.020  1.090
 OKO  N1   H1    single    0.890  0.020  1.040
 OKO  C4   H4    single    0.930  0.020  1.080
 OKO  C    HC1   single    0.970  0.020  1.090
 OKO  C    HC2   single    0.970  0.020  1.090
 OKO  C    HC3   single    0.970  0.020  1.090
 OKO  C2   H2    single    0.930  0.020  1.080
 OKO  C23  H23   single    0.930  0.020  1.080
 OKO  C8   H8    single    0.930  0.020  1.080
 OKO  N5   H5    single    0.860  0.020  1.020
 OKO  C21  H21   single    0.930  0.020  1.080
 OKO  C11  H11   single    0.930  0.020  1.080
 OKO  C13  H131  single    0.970  0.020  1.090
 OKO  C13  H132  single    0.970  0.020  1.090
 OKO  C19  H191  single    0.970  0.020  1.090
 OKO  C19  H192  single    0.970  0.020  1.090
 OKO  C14  H141  single    0.970  0.020  1.090
 OKO  C14  H142  single    0.970  0.020  1.090
 OKO  C17  H17   single    0.970  0.020  1.090
 OKO  C18  H181  single    0.970  0.020  1.090
 OKO  C18  H182  single    0.970  0.020  1.090
 OKO  C18  H183  single    0.970  0.020  1.090
 OKO  C15  H15   single    0.970  0.020  1.090
 OKO  C16  H161  single    0.970  0.020  1.090
 OKO  C16  H162  single    0.970  0.020  1.090
 OKO  C16  H163  single    0.970  0.020  1.090

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
 OKO  N1    S    C6    106.42  3.000
 OKO  N1    S    O1    105.57  3.000
 OKO  C6    S    O1    108.90  3.000
 OKO  N1    S    O2    106.98  3.000
 OKO  C6    S    O2    108.25  3.000
 OKO  O1    S    O2    119.94  3.000
 OKO  H63C  C6   H62C  110.17  3.000
 OKO  H63C  C6   H61C  109.53  3.000
 OKO  H62C  C6   H61C  110.54  3.000
 OKO  H63C  C6   S     107.69  3.000
 OKO  H62C  C6   S     109.29  3.000
 OKO  H61C  C6   S     109.57  3.000
 OKO  H1    N1   C5    115.15  3.000
 OKO  H1    N1   S     111.82  3.000
 OKO  C5    N1   S     119.17  3.000
 OKO  C4    C5   C1    117.72  3.000
 OKO  C4    C5   N1    121.16  3.000
 OKO  C1    C5   N1    121.12  3.000
 OKO  N     C1   O     120.56  3.000
 OKO  N     C1   C5    122.59  3.000
 OKO  O     C1   C5    116.85  3.000
 OKO  C     O    C1    118.34  3.000
 OKO  HC3   C    HC2   109.49  3.000
 OKO  HC3   C    HC1   109.48  3.000
 OKO  HC2   C    HC1   108.92  3.000
 OKO  HC3   C    O     105.75  3.000
 OKO  HC2   C    O     111.55  3.000
 OKO  HC1   C    O     111.58  3.000
 OKO  H4    C4   C3    120.59  3.000
 OKO  H4    C4   C5    119.16  3.000
 OKO  C3    C4   C5    120.25  3.000
 OKO  C7    C3   C2    121.71  3.000
 OKO  C7    C3   C4    121.67  3.000
 OKO  C2    C3   C4    116.61  3.000
 OKO  H2    C2   N     115.62  3.000
 OKO  H2    C2   C3    120.52  3.000
 OKO  N     C2   C3    123.85  3.000
 OKO  C2    N    C1    118.95  3.000
 OKO  C8    C7   C23   120.30  3.000
 OKO  C8    C7   C3    119.42  3.000
 OKO  C23   C7   C3    120.28  3.000
 OKO  H23   C23  C22   120.96  3.000
 OKO  H23   C23  C7    121.62  3.000
 OKO  C22   C23  C7    117.40  3.000
 OKO  C20   C22  N5    105.90  3.000
 OKO  C20   C22  C23   123.05  3.000
 OKO  N5    C22  C23   131.05  3.000
 OKO  H5    N5   N4    119.85  3.000
 OKO  H5    N5   C22   127.82  3.000
 OKO  N4    N5   C22   112.33  3.000
 OKO  C21   N4   N5    107.00  3.000
 OKO  H21   C21  C20   128.48  3.000
 OKO  H21   C21  N4    120.93  3.000
 OKO  C20   C21  N4    110.59  3.000
 OKO  C9    C20  C21   136.85  3.000
 OKO  C9    C20  C22   118.97  3.000
 OKO  C21   C20  C22   104.18  3.000
 OKO  C10   C9   C8    121.66  3.000
 OKO  C10   C9   C20   120.33  3.000
 OKO  C8    C9   C20   118.01  3.000
 OKO  H8    C8   C9    119.51  3.000
 OKO  H8    C8   C7    118.21  3.000
 OKO  C9    C8   C7    122.27  3.000
 OKO  N2    C10  O4    113.16  3.000
 OKO  N2    C10  C9    127.88  3.000
 OKO  O4    C10  C9    118.95  3.000
 OKO  C12   O4   C10   105.90  3.000
 OKO  C13   C12  C11   134.50  3.000
 OKO  C13   C12  O4    118.70  3.000
 OKO  C11   C12  O4    106.79  3.000
 OKO  H11   C11  N2    122.42  3.000
 OKO  H11   C11  C12   128.28  3.000
 OKO  N2    C11  C12   109.30  3.000
 OKO  C11   N2   C10   104.84  3.000
 OKO  H132  C13  H131  106.39  3.000
 OKO  H132  C13  N3    113.13  3.000
 OKO  H131  C13  N3    108.21  3.000
 OKO  H132  C13  C12   107.62  3.000
 OKO  H131  C13  C12   109.35  3.000
 OKO  N3    C13  C12   111.95  3.000
 OKO  C14   N3   C19   110.31  3.000
 OKO  C14   N3   C13   112.67  3.000
 OKO  C19   N3   C13   111.78  3.000
 OKO  H192  C19  H191  107.21  3.000
 OKO  H192  C19  C17   109.30  3.000
 OKO  H191  C19  C17   109.12  3.000
 OKO  H192  C19  N3    112.03  3.000
 OKO  H191  C19  N3    109.05  3.000
 OKO  C17   C19  N3    110.04  3.000
 OKO  H17   C17  O3    109.25  3.000
 OKO  H17   C17  C18   109.19  3.000
 OKO  O3    C17  C18   108.34  3.000
 OKO  H17   C17  C19   107.71  3.000
 OKO  O3    C17  C19   110.30  3.000
 OKO  C18   C17  C19   112.02  3.000
 OKO  H183  C18  H182  107.75  3.000
 OKO  H183  C18  H181  108.03  3.000
 OKO  H182  C18  H181  108.36  3.000
 OKO  H183  C18  C17   109.99  3.000
 OKO  H182  C18  C17   111.11  3.000
 OKO  H181  C18  C17   111.48  3.000
 OKO  C15   O3   C17   112.59  3.000
 OKO  H15   C15  C14   107.76  3.000
 OKO  H15   C15  C16   109.29  3.000
 OKO  C14   C15  C16   111.83  3.000
 OKO  H15   C15  O3    109.32  3.000
 OKO  C14   C15  O3    110.54  3.000
 OKO  C16   C15  O3    108.06  3.000
 OKO  H163  C16  H162  107.73  3.000
 OKO  H163  C16  H161  108.36  3.000
 OKO  H162  C16  H161  108.00  3.000
 OKO  H163  C16  C15   111.12  3.000
 OKO  H162  C16  C15   110.27  3.000
 OKO  H161  C16  C15   111.24  3.000
 OKO  H142  C14  H141  107.07  3.000
 OKO  H142  C14  C15   108.65  3.000
 OKO  H141  C14  C15   109.48  3.000
 OKO  H142  C14  N3    109.70  3.000
 OKO  H141  C14  N3    111.59  3.000
 OKO  C15   C14  N3    110.26  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
 OKO  CONST_01  C2    N    C1   C5     0.00   0.0  0
 OKO  CONST_02  C2    C3   C4   C5     0.00   0.0  0
 OKO  CONST_03  C7    C3   C4   C5   180.00   0.0  0
 OKO  CONST_04  C3    C4   C5   C1     0.00   0.0  0
 OKO  CONST_05  C3    C2   N    C1     0.00   0.0  0
 OKO  CONST_06  N     C1   C5   C4     0.00   0.0  0
 OKO  CONST_07  N     C2   C3   C4     0.00   0.0  0
 OKO  CONST_10  C22   C23  C7   C3   180.00   0.0  0
 OKO  CONST_11  C9    C8   C7   C3   180.00   0.0  0
 OKO  CONST_14  C7    C3   C2   N    180.00   0.0  0
 OKO  CONST_15  N5    C22  C23  C7   180.00   0.0  0
 OKO  CONST_16  C20   C22  C23  C7     0.00   0.0  0
 OKO  CONST_17  C20   C9   C8   C7     0.00   0.0  0
 OKO  CONST_18  C10   C9   C8   C7   180.00   0.0  0
 OKO  CONST_19  C9    C8   C7   C23    0.00   0.0  0
 OKO  CONST_20  N4    N5   C22  C23  180.00   0.0  0
 OKO  CONST_21  C21   C20  C22  C23  180.00   0.0  0
 OKO  CONST_22  C9    C20  C22  C23    0.00   0.0  0
 OKO  CONST_23  C8    C7   C23  C22    0.00   0.0  0
 OKO  CONST_24  C21   N4   N5   C22    0.00   0.0  0
 OKO  CONST_25  N4    C21  C20  C22    0.00   0.0  0
 OKO  CONST_26  C8    C9   C20  C22    0.00   0.0  0
 OKO  CONST_27  C10   C9   C20  C22  180.00   0.0  0
 OKO  CONST_28  C21   C20  C22  N5     0.00   0.0  0
 OKO  CONST_29  C9    C20  C22  N5   180.00   0.0  0
 OKO  CONST_30  C20   C21  N4   N5     0.00   0.0  0
 OKO  CONST_31  C20   C22  N5   N4     0.00   0.0  0
 OKO  CONST_32  C9    C20  C21  N4   180.00   0.0  0
 OKO  CONST_33  C8    C9   C20  C21  180.00   0.0  0
 OKO  CONST_34  C10   C9   C20  C21    0.00   0.0  0
 OKO  CONST_35  O4    C10  C9   C20  180.00   0.0  0
 OKO  CONST_36  N2    C10  C9   C20    0.00   0.0  0
 OKO  CONST_37  C12   O4   C10  C9   180.00   0.0  0
 OKO  CONST_38  C11   N2   C10  C9   180.00   0.0  0
 OKO  CONST_39  O4    C10  C9   C8     0.00   0.0  0
 OKO  CONST_40  N2    C10  C9   C8   180.00   0.0  0
 OKO  CONST_41  C11   C12  O4   C10    0.00   0.0  0
 OKO  CONST_42  C12   C11  N2   C10    0.00   0.0  0
 OKO  CONST_43  C11   N2   C10  O4     0.00   0.0  0
 OKO  CONST_44  N2    C11  C12  O4     0.00   0.0  0
 OKO  CONST_45  N2    C10  O4   C12    0.00   0.0  0
 OKO  CONST_46  N     C1   C5   N1   180.00   0.0  0
 OKO  CONST_47  C3    C4   C5   N1   180.00   0.0  0
 OKO  CONST_48  C4    C5   C1   O    180.00   0.0  0
 OKO  CONST_49  C2    N    C1   O    180.00   0.0  0
 OKO  CONST_50  C13   C12  O4   C10  180.00   0.0  0
 OKO  CONST_51  C13   C12  C11  N2   180.00   0.0  0
 OKO  CONST_52  H4    C4   C5   C1   180.00   0.0  0
 OKO  CONST_53  H2    C2   N    C1   180.00   0.0  0
 OKO  CONST_54  H23   C23  C7   C3     0.00   0.0  0
 OKO  CONST_55  H8    C8   C7   C3     0.00   0.0  0
 OKO  CONST_56  H5    N5   C22  C23    0.00   0.0  0
 OKO  CONST_57  H21   C21  C20  C22  180.00   0.0  0
 OKO  CONST_58  H11   C11  N2   C10  180.00   0.0  0
 OKO  Var_01    C15   C14  N3   C19  -56.87  30.0  1
 OKO  Var_02    C14   N3   C19  C17   57.34  30.0  1
 OKO  Var_03    N3    C13  C12  O4   -55.51  30.0  2
 OKO  Var_04    C19   N3   C13  C12  167.76  30.0  3
 OKO  Var_05    N     C1   O    C     -0.86  30.0  1
 OKO  Var_06    C5    N1   S    O2   -50.07  30.0  3
 OKO  Var_07    HC1   C    O    C1   -59.52  30.0  3
 OKO  Var_08    H61C  C6   S    O2    55.28  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
 OKO  chir_01  C17  C19  C18  O3   negativ
 OKO  chir_02  C15  O3   C16  C14  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
 OKO  plan-1  C9   0.020
 OKO  plan-1  C10  0.020
 OKO  plan-1  O4   0.020
 OKO  plan-1  C12  0.020
 OKO  plan-1  C11  0.020
 OKO  plan-1  N2   0.020
 OKO  plan-1  C13  0.020
 OKO  plan-1  H11  0.020
 OKO  plan-2  N1   0.020
 OKO  plan-2  C5   0.020
 OKO  plan-2  C1   0.020
 OKO  plan-2  O    0.020
 OKO  plan-2  C4   0.020
 OKO  plan-2  C3   0.020
 OKO  plan-2  C2   0.020
 OKO  plan-2  N    0.020
 OKO  plan-2  C7   0.020
 OKO  plan-2  H4   0.020
 OKO  plan-2  H2   0.020
 OKO  plan-3  C3   0.020
 OKO  plan-3  C7   0.020
 OKO  plan-3  C23  0.020
 OKO  plan-3  C22  0.020
 OKO  plan-3  N5   0.020
 OKO  plan-3  N4   0.020
 OKO  plan-3  C21  0.020
 OKO  plan-3  C20  0.020
 OKO  plan-3  C9   0.020
 OKO  plan-3  C8   0.020
 OKO  plan-3  C10  0.020
 OKO  plan-3  H23  0.020
 OKO  plan-3  H8   0.020
 OKO  plan-3  H5   0.020
 OKO  plan-3  H21  0.020
 OKO  plan-4  S    0.020
 OKO  plan-4  N1   0.020
 OKO  plan-4  C5   0.020
 OKO  plan-4  H1   0.020

