# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 14 01:35:12 2020
#   Inital geometry file: a 155 line input string
#   Ligand name: 6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(methyl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4OCCOc4c3C(O)=O
#
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
 L0Y  L0Y  '6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(methyl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid'  ligand  65  33  .  2021-08-13  2021-08-13  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L0Y
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
 L0Y  C1    C  CR16  0  -0.255   3.2008  -4.0218  -1.2916
 L0Y  C2    C  CR16  0  -0.235   2.2511  -4.9533  -0.9084
 L0Y  C3    C  CR16  0  -0.278   3.0366  -2.6962  -0.9215
 L0Y  C4    C  CR16  0  -0.297   1.1609  -4.5475  -0.1523
 L0Y  C5    C  CR16  0  -0.335  -4.6677  -1.0681   0.7669
 L0Y  C6    C  CR16  0  -0.351  -5.5508  -0.0722   0.3788
 L0Y  C7    C  CR6   0  -0.067   1.9401  -2.2816  -0.1648
 L0Y  C8    C  CR6   0  -0.182  -2.8272   0.4402   0.4987
 L0Y  C9    C  CR6   0   0.098   0.9851  -3.2250   0.2456
 L0Y  C10   C  CR6   0   0.106  -3.3036  -0.8239   0.8538
 L0Y  C11   C  CR6   0   0.311  -5.0800   1.1865   0.0429
 L0Y  C12   C  CR6   0   0.340  -3.7038   1.4387   0.0852
 L0Y  C13   C  C     0   0.542   1.8829  -0.8415   0.2390
 L0Y  C15   C  CH2   0  -0.429   6.4068   3.0381   0.4205
 L0Y  C16   C  CH2   0  -0.430   5.5546   3.7437  -0.6293
 L0Y  C17   C  CH2   0  -0.428   6.2392   1.5244   0.3393
 L0Y  C18   C  CH2   0  -0.420   4.0894   3.3339  -0.5217
 L0Y  C19   C  CH2   0  -0.420   4.7723   1.1211   0.4458
 L0Y  C20   C  CH2   0  -0.226  -5.4534   3.4621  -0.3139
 L0Y  C21   C  CH2   0  -0.227  -4.0887   3.4889  -0.9561
 L0Y  C22   C  CH1   0  -0.239   3.9205   1.8167  -0.6144
 L0Y  C23   C  CH3   0  -0.520  -1.6266  -2.6134  -0.8631
 L0Y  C24   C  CH2   0  -0.344  -0.2274  -2.9088   1.0866
 L0Y  C25   C  CH2   0  -0.350  -2.3652  -1.9106   1.3075
 L0Y  C26   C  CH2   0  -0.270   2.4434   1.4443  -0.5125
 L0Y  N27   N  NH1   0  -0.612   2.2229   0.0278  -0.7115
 L0Y  N28   N  NT    0  -0.404  -1.2241  -2.0822   0.4228
 L0Y  O29   O  OH1   0  -0.627  -0.8082   0.5941   1.6745
 L0Y  O30   O  O     0  -0.537   1.5924  -0.5067   1.3924
 L0Y  O31   O  O     0  -0.431  -0.7665   1.0293  -0.5210
 L0Y  O32   O  O2    0  -0.480  -5.9691   2.1392  -0.3234
 L0Y  O33   O  O2    0  -0.470  -3.1972   2.6485  -0.2369
 L0Y  H1    H  HCR6  0   0.264   4.0666  -4.3189  -1.8681
 L0Y  H2    H  HCR6  0   0.264   2.3556  -5.9925  -1.1912
 L0Y  H3    H  HCR6  0   0.261   3.7952  -1.9788  -1.2083
 L0Y  H4    H  HCR6  0   0.256   0.4197  -5.2815   0.1403
 L0Y  H5    H  HCR6  0   0.255  -5.0515  -2.0498   1.0149
 L0Y  H6    H  HCR6  0   0.269  -6.6150  -0.2670   0.3322
 L0Y  H241  H  HCH2  0   0.215  -0.6653  -3.8715   1.3972
 L0Y  H242  H  HCH2  0   0.258   0.0751  -2.3989   2.0018
 L0Y  H251  H  HCH2  0   0.258  -1.9873  -1.6633   2.3028
 L0Y  H252  H  HCH2  0   0.224  -2.9363  -2.8465   1.4206
 L0Y  H27   H  HNH1  0   0.407   2.3648  -0.3211  -1.6463
 L0Y  H29   H  HOH1  0   0.493   0.1611   0.4101   1.5908
 L0Y  H151  H  HCH2  0   0.225   7.4583   3.3109   0.3006
 L0Y  H152  H  HCH2  0   0.208   6.1073   3.3818   1.4169
 L0Y  H161  H  HCH2  0   0.226   5.6497   4.8277  -0.5290
 L0Y  H162  H  HCH2  0   0.209   5.9266   3.4907  -1.6284
 L0Y  H171  H  HCH2  0   0.208   6.6448   1.1653  -0.6133
 L0Y  H172  H  HCH2  0   0.227   6.8189   1.0365   1.1268
 L0Y  H181  H  HCH2  0   0.209   3.6830   3.6833   0.4356
 L0Y  H182  H  HCH2  0   0.227   3.5028   3.8224  -1.3054
 L0Y  H191  H  HCH2  0   0.227   4.6817   0.0353   0.3573
 L0Y  H192  H  HCH2  0   0.208   4.3926   1.3852   1.4402
 L0Y  H22   H  HCH1  0   0.216   4.2832   1.5005  -1.6030
 L0Y  H201  H  HCH2  0   0.245  -5.3995   3.8380   0.7134
 L0Y  H202  H  HCH2  0   0.263  -6.1512   4.0840  -0.8722
 L0Y  H211  H  HCH2  0   0.247  -4.1495   3.1651  -2.0002
 L0Y  H212  H  HCH2  0   0.263  -3.6722   4.4945  -0.9298
 L0Y  H261  H  HCH2  0   0.237   2.0480   1.7274   0.4622
 L0Y  H262  H  HCH2  0   0.250   1.8673   1.9889  -1.2623
 L0Y  H231  H  HCH3  0   0.195  -2.0239  -3.6387  -0.8031
 L0Y  H232  H  HCH3  0   0.242  -2.4018  -1.9817  -1.2960
 L0Y  H233  H  HCH3  0   0.241  -0.7847  -2.6166  -1.5542
 L0Y  C14   C  C     0   0.473  -1.3586   0.7113   0.4801

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
 L0Y  C1   C2    aromatic  1.384  0.020  1.384
 L0Y  C1   C3    aromatic  1.386  0.020  1.386
 L0Y  C2   C4    aromatic  1.387  0.020  1.387
 L0Y  C3   C7    aromatic  1.395  0.020  1.395
 L0Y  C4   C9    aromatic  1.392  0.020  1.392
 L0Y  C5   C6    aromatic  1.386  0.020  1.386
 L0Y  C5   C10   aromatic  1.388  0.020  1.388
 L0Y  C6   C11   aromatic  1.385  0.020  1.385
 L0Y  C7   C9    aromatic  1.404  0.020  1.404
 L0Y  C7   C13   single    1.497  0.020  1.497
 L0Y  C8   C10   aromatic  1.397  0.020  1.397
 L0Y  C8   C12   aromatic  1.392  0.020  1.392
 L0Y  C8   C14   single    1.494  0.020  1.494
 L0Y  C9   C24   single    1.509  0.020  1.509
 L0Y  C10  C25   single    1.506  0.020  1.506
 L0Y  C11  C12   aromatic  1.400  0.020  1.400
 L0Y  C11  O32   single    1.354  0.020  1.354
 L0Y  C12  O33   single    1.351  0.020  1.351
 L0Y  C13  N27   single    1.332  0.020  1.332
 L0Y  C13  O30   double    1.236  0.020  1.236
 L0Y  C14  O29   single    1.320  0.020  1.320
 L0Y  C14  O31   double    1.206  0.020  1.206
 L0Y  C15  C16   single    1.525  0.020  1.525
 L0Y  C15  C17   single    1.525  0.020  1.525
 L0Y  C16  C18   single    1.525  0.020  1.525
 L0Y  C17  C19   single    1.525  0.020  1.525
 L0Y  C18  C22   single    1.529  0.020  1.529
 L0Y  C19  C22   single    1.528  0.020  1.528
 L0Y  C20  C21   single    1.509  0.020  1.509
 L0Y  C20  O32   single    1.420  0.020  1.420
 L0Y  C21  O33   single    1.421  0.020  1.421
 L0Y  C22  C26   single    1.527  0.020  1.527
 L0Y  C23  N28   single    1.448  0.020  1.448
 L0Y  C24  N28   single    1.455  0.020  1.455
 L0Y  C25  N28   single    1.454  0.020  1.454
 L0Y  C26  N27   single    1.447  0.020  1.447
 L0Y  C1   H1    single    0.930  0.020  1.080
 L0Y  C2   H2    single    0.930  0.020  1.080
 L0Y  C3   H3    single    0.930  0.020  1.080
 L0Y  C4   H4    single    0.930  0.020  1.080
 L0Y  C5   H5    single    0.930  0.020  1.080
 L0Y  C6   H6    single    0.930  0.020  1.080
 L0Y  C24  H241  single    0.970  0.020  1.090
 L0Y  C24  H242  single    0.970  0.020  1.090
 L0Y  C25  H251  single    0.970  0.020  1.090
 L0Y  C25  H252  single    0.970  0.020  1.090
 L0Y  N27  H27   single    0.860  0.020  1.020
 L0Y  O29  H29   single    0.850  0.020  0.980
 L0Y  C15  H151  single    0.970  0.020  1.090
 L0Y  C15  H152  single    0.970  0.020  1.090
 L0Y  C16  H161  single    0.970  0.020  1.090
 L0Y  C16  H162  single    0.970  0.020  1.090
 L0Y  C17  H171  single    0.970  0.020  1.090
 L0Y  C17  H172  single    0.970  0.020  1.090
 L0Y  C18  H181  single    0.970  0.020  1.090
 L0Y  C18  H182  single    0.970  0.020  1.090
 L0Y  C19  H191  single    0.970  0.020  1.090
 L0Y  C19  H192  single    0.970  0.020  1.090
 L0Y  C22  H22   single    0.970  0.020  1.090
 L0Y  C20  H201  single    0.970  0.020  1.090
 L0Y  C20  H202  single    0.970  0.020  1.090
 L0Y  C21  H211  single    0.970  0.020  1.090
 L0Y  C21  H212  single    0.970  0.020  1.090
 L0Y  C26  H261  single    0.970  0.020  1.090
 L0Y  C26  H262  single    0.970  0.020  1.090
 L0Y  C23  H231  single    0.970  0.020  1.090
 L0Y  C23  H232  single    0.970  0.020  1.090
 L0Y  C23  H233  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
 L0Y  H1    C1   C3    119.99  3.000
 L0Y  H1    C1   C2    120.78  3.000
 L0Y  C3    C1   C2    119.23  3.000
 L0Y  H2    C2   C4    119.94  3.000
 L0Y  H2    C2   C1    120.51  3.000
 L0Y  C4    C2   C1    119.55  3.000
 L0Y  H3    C3   C7    119.83  3.000
 L0Y  H3    C3   C1    118.68  3.000
 L0Y  C7    C3   C1    121.47  3.000
 L0Y  H4    C4   C9    118.69  3.000
 L0Y  H4    C4   C2    119.12  3.000
 L0Y  C9    C4   C2    122.19  3.000
 L0Y  H5    C5   C10   119.56  3.000
 L0Y  H5    C5   C6    119.31  3.000
 L0Y  C10   C5   C6    121.13  3.000
 L0Y  H6    C6   C11   119.14  3.000
 L0Y  H6    C6   C5    120.59  3.000
 L0Y  C11   C6   C5    120.27  3.000
 L0Y  C13   C7   C9    122.80  3.000
 L0Y  C13   C7   C3    117.53  3.000
 L0Y  C9    C7   C3    119.57  3.000
 L0Y  C14   C8   C12   119.04  3.000
 L0Y  C14   C8   C10   120.19  3.000
 L0Y  C12   C8   C10   120.67  3.000
 L0Y  C24   C9   C7    124.66  3.000
 L0Y  C24   C9   C4    117.37  3.000
 L0Y  C7    C9   C4    117.96  3.000
 L0Y  C25   C10  C8    121.14  3.000
 L0Y  C25   C10  C5    120.28  3.000
 L0Y  C8    C10  C5    118.58  3.000
 L0Y  O32   C11  C12   121.81  3.000
 L0Y  O32   C11  C6    118.81  3.000
 L0Y  C12   C11  C6    119.38  3.000
 L0Y  O33   C12  C11   121.53  3.000
 L0Y  O33   C12  C8    118.51  3.000
 L0Y  C11   C12  C8    119.93  3.000
 L0Y  O30   C13  N27   123.31  3.000
 L0Y  O30   C13  C7    121.44  3.000
 L0Y  N27   C13  C7    115.18  3.000
 L0Y  H152  C15  H151  106.53  3.000
 L0Y  H152  C15  C17   109.25  3.000
 L0Y  H151  C15  C17   110.34  3.000
 L0Y  H152  C15  C16   109.16  3.000
 L0Y  H151  C15  C16   110.28  3.000
 L0Y  C17   C15  C16   111.16  3.000
 L0Y  H162  C16  H161  106.45  3.000
 L0Y  H162  C16  C18   109.18  3.000
 L0Y  H161  C16  C18   110.10  3.000
 L0Y  H162  C16  C15   109.33  3.000
 L0Y  H161  C16  C15   110.30  3.000
 L0Y  C18   C16  C15   111.34  3.000
 L0Y  H172  C17  H171  106.49  3.000
 L0Y  H172  C17  C19   109.99  3.000
 L0Y  H171  C17  C19   109.27  3.000
 L0Y  H172  C17  C15   110.27  3.000
 L0Y  H171  C17  C15   109.32  3.000
 L0Y  C19   C17  C15   111.38  3.000
 L0Y  H182  C18  H181  106.52  3.000
 L0Y  H182  C18  C22   109.90  3.000
 L0Y  H181  C18  C22   109.14  3.000
 L0Y  H182  C18  C16   110.16  3.000
 L0Y  H181  C18  C16   109.38  3.000
 L0Y  C22   C18  C16   111.61  3.000
 L0Y  H192  C19  H191  106.49  3.000
 L0Y  H192  C19  C22   109.06  3.000
 L0Y  H191  C19  C22   110.48  3.000
 L0Y  H192  C19  C17   109.43  3.000
 L0Y  H191  C19  C17   109.68  3.000
 L0Y  C22   C19  C17   111.56  3.000
 L0Y  H202  C20  H201  108.45  3.000
 L0Y  H202  C20  O32   107.21  3.000
 L0Y  H201  C20  O32   110.12  3.000
 L0Y  H202  C20  C21   110.57  3.000
 L0Y  H201  C20  C21   110.41  3.000
 L0Y  O32   C20  C21   110.02  3.000
 L0Y  H212  C21  H211  108.51  3.000
 L0Y  H212  C21  O33   107.11  3.000
 L0Y  H211  C21  O33   110.04  3.000
 L0Y  H212  C21  C20   110.62  3.000
 L0Y  H211  C21  C20   110.52  3.000
 L0Y  O33   C21  C20   109.98  3.000
 L0Y  H22   C22  C26   108.00  3.000
 L0Y  H22   C22  C19   108.01  3.000
 L0Y  C26   C22  C19   112.47  3.000
 L0Y  H22   C22  C18   107.66  3.000
 L0Y  C26   C22  C18   110.16  3.000
 L0Y  C19   C22  C18   110.37  3.000
 L0Y  H233  C23  H232  107.43  3.000
 L0Y  H233  C23  H231  108.10  3.000
 L0Y  H232  C23  H231  107.75  3.000
 L0Y  H233  C23  N28   110.46  3.000
 L0Y  H232  C23  N28   109.74  3.000
 L0Y  H231  C23  N28   113.17  3.000
 L0Y  H242  C24  H241  106.39  3.000
 L0Y  H242  C24  N28   107.90  3.000
 L0Y  H241  C24  N28   110.64  3.000
 L0Y  H242  C24  C9    110.05  3.000
 L0Y  H241  C24  C9    107.05  3.000
 L0Y  N28   C24  C9    114.53  3.000
 L0Y  H252  C25  H251  106.13  3.000
 L0Y  H252  C25  N28   111.65  3.000
 L0Y  H251  C25  N28   108.03  3.000
 L0Y  H252  C25  C10   108.71  3.000
 L0Y  H251  C25  C10   109.06  3.000
 L0Y  N28   C25  C10   113.01  3.000
 L0Y  H262  C26  H261  107.07  3.000
 L0Y  H262  C26  N27   108.28  3.000
 L0Y  H261  C26  N27   108.79  3.000
 L0Y  H262  C26  C22   110.08  3.000
 L0Y  H261  C26  C22   110.34  3.000
 L0Y  N27   C26  C22   112.14  3.000
 L0Y  H27   N27  C26   116.42  3.000
 L0Y  H27   N27  C13   118.15  3.000
 L0Y  C26   N27  C13   125.41  3.000
 L0Y  C25   N28  C24   109.09  3.000
 L0Y  C25   N28  C23   111.43  3.000
 L0Y  C24   N28  C23   112.77  3.000
 L0Y  H29   O29  C14   110.37  3.000
 L0Y  C20   O32  C11   114.54  3.000
 L0Y  C21   O33  C12   114.54  3.000
 L0Y  O31   C14  O29   124.74  3.000
 L0Y  O31   C14  C8    122.76  3.000
 L0Y  O29   C14  C8    112.49  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
 L0Y  CONST_01  C9    C4   C2   C1      0.00   0.0  0
 L0Y  CONST_02  C9    C7   C3   C1      0.00   0.0  0
 L0Y  CONST_03  C7    C3   C1   C2      0.00   0.0  0
 L0Y  CONST_04  C7    C9   C4   C2      0.00   0.0  0
 L0Y  CONST_05  C4    C2   C1   C3      0.00   0.0  0
 L0Y  CONST_06  C4    C9   C7   C3      0.00   0.0  0
 L0Y  CONST_07  C12   C11  C6   C5      0.00   0.0  0
 L0Y  CONST_08  C12   C8   C10  C5      0.00   0.0  0
 L0Y  CONST_09  C8    C10  C5   C6      0.00   0.0  0
 L0Y  CONST_10  C8    C12  C11  C6      0.00   0.0  0
 L0Y  CONST_11  C11   C6   C5   C10     0.00   0.0  0
 L0Y  CONST_12  C11   C12  C8   C10     0.00   0.0  0
 L0Y  CONST_13  C13   C7   C3   C1    180.00   0.0  0
 L0Y  CONST_14  C24   C9   C4   C2    180.00   0.0  0
 L0Y  CONST_15  C24   C9   C7   C3    180.00   0.0  0
 L0Y  CONST_16  C13   C7   C9   C4    180.00   0.0  0
 L0Y  CONST_17  C14   C8   C10  C5    180.00   0.0  0
 L0Y  CONST_18  C25   C10  C5   C6    180.00   0.0  0
 L0Y  CONST_19  C14   C8   C12  C11   180.00   0.0  0
 L0Y  CONST_20  C25   C10  C8   C12   180.00   0.0  0
 L0Y  CONST_21  O33   C12  C8   C14     0.00   0.0  0
 L0Y  CONST_22  H4    C4   C2   C1    180.00   0.0  0
 L0Y  CONST_23  H3    C3   C1   C2    180.00   0.0  0
 L0Y  CONST_24  H2    C2   C1   C3    180.00   0.0  0
 L0Y  CONST_25  H1    C1   C2   C4    180.00   0.0  0
 L0Y  CONST_26  H5    C5   C10  C8    180.00   0.0  0
 L0Y  CONST_27  H6    C6   C5   C10   180.00   0.0  0
 L0Y  CONST_28  C26   N27  C13  C7    180.00   0.0  0
 L0Y  CONST_29  H27   N27  C13  C7      0.00   0.0  0
 L0Y  CONST_31  O30   C13  N27  C26     0.00   0.0  0
 L0Y  Var_01    C21   C20  O32  C11    44.59  30.0  1
 L0Y  Var_02    C20   C21  O33  C12    45.55  30.0  1
 L0Y  Var_03    C22   C18  C16  C15   -55.57  30.0  1
 L0Y  Var_04    C22   C19  C17  C15    55.73  30.0  1
 L0Y  Var_05    C19   C17  C15  C16   -54.95  30.0  1
 L0Y  Var_06    C18   C16  C15  C17    54.87  30.0  1
 L0Y  Var_07    O33   C21  C20  O32   -60.35  30.0  1
 L0Y  Var_08    N27   C13  C7   C3     42.63  30.0  2
 L0Y  Var_09    N28   C24  C9   C4   -112.17  30.0  2
 L0Y  Var_10    N28   C25  C10  C5    130.39  30.0  2
 L0Y  Var_11    O29   C14  C8   C10   -63.17  30.0  2
 L0Y  Var_12    C23   N28  C24  C9     52.64  30.0  3
 L0Y  Var_13    C22   C26  N27  C13   108.16  30.0  1
 L0Y  Var_14    H231  C23  N28  C24    57.22  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
 L0Y  chir_01  C22  C18  C19  C26  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
 L0Y  plan-1  C1   0.020
 L0Y  plan-1  C2   0.020
 L0Y  plan-1  C3   0.020
 L0Y  plan-1  C4   0.020
 L0Y  plan-1  C7   0.020
 L0Y  plan-1  C9   0.020
 L0Y  plan-1  C13  0.020
 L0Y  plan-1  C24  0.020
 L0Y  plan-1  H1   0.020
 L0Y  plan-1  H2   0.020
 L0Y  plan-1  H3   0.020
 L0Y  plan-1  H4   0.020
 L0Y  plan-2  C5   0.020
 L0Y  plan-2  C6   0.020
 L0Y  plan-2  C8   0.020
 L0Y  plan-2  C10  0.020
 L0Y  plan-2  C11  0.020
 L0Y  plan-2  C12  0.020
 L0Y  plan-2  C25  0.020
 L0Y  plan-2  O32  0.020
 L0Y  plan-2  O33  0.020
 L0Y  plan-2  H5   0.020
 L0Y  plan-2  H6   0.020
 L0Y  plan-2  C14  0.020
 L0Y  plan-3  C7   0.020
 L0Y  plan-3  C13  0.020
 L0Y  plan-3  C26  0.020
 L0Y  plan-3  N27  0.020
 L0Y  plan-3  O30  0.020
 L0Y  plan-3  H27  0.020
 L0Y  plan-4  C8   0.020
 L0Y  plan-4  O29  0.020
 L0Y  plan-4  O31  0.020
 L0Y  plan-4  H29  0.020
 L0Y  plan-4  C14  0.020

