# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 11:04:37 2022
#   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  64  33  .  2022-03-22  2022-03-22
;
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  -0.258   2.9994  -5.0054  -1.1983
 L0Y  C2    C  CR16   0  -0.244   1.7019  -5.4827  -1.0780
 L0Y  C3    C  CR16   0  -0.271   3.3583  -3.8362  -0.5501
 L0Y  C4    C  CR16   0  -0.290   0.7815  -4.7730  -0.3248
 L0Y  C5    C  CR16   0  -0.314  -3.8510  -0.5682   0.6368
 L0Y  C6    C  CR16   0  -0.370  -4.8161   0.2370   0.0560
 L0Y  C7    C  CR6    0  -0.070   2.4282  -3.1039   0.1890
 L0Y  C8    C  CR6    0  -0.152  -2.1390   1.0265   0.0945
 L0Y  C9    C  CR6    0   0.119   1.1147  -3.5742   0.3055
 L0Y  C10   C  CR6    0   0.024  -2.5120  -0.1844   0.6762
 L0Y  C11   C  CR66   0   0.303  -4.4484   1.4471  -0.5155
 L0Y  C12   C  CR66   0   0.304  -3.1054   1.8302  -0.5005
 L0Y  C13   C  C      0   0.458   2.9648  -1.8839   0.8832
 L0Y  C15   C  CH2    0  -0.427   5.1431   3.4623  -0.4557
 L0Y  C16   C  CH2    0  -0.430   3.8284   3.9069   0.1767
 L0Y  C17   C  CH2    0  -0.427   4.9834   2.1135  -1.1495
 L0Y  C18   C  CH2    0  -0.424   3.2881   2.8485   1.1337
 L0Y  C19   C  CH2    0  -0.410   4.4498   1.0551  -0.1880
 L0Y  C20   C  C      0  -0.221  -5.0159   3.5526  -1.3546
 L0Y  C21   C  C      0  -0.226  -3.6334   3.5662  -1.9606
 L0Y  C22   C  CH1    0  -0.238   3.1330   1.4903   0.4517
 L0Y  C23   C  CH3    0  -0.520  -1.2027  -2.1821  -0.8442
 L0Y  C24   C  CH2    0  -0.391   0.0449  -2.8716   1.1020
 L0Y  C25   C  CH2    0  -0.330  -1.5091  -1.1031   1.3202
 L0Y  C26   C  CH2    0  -0.275   2.5898   0.4728   1.4519
 L0Y  N27   N  NH1    0  -0.647   2.2050  -0.7865   0.8481
 L0Y  N28   N  NT     0  -0.410  -0.5768  -1.7574   0.3927
 L0Y  O29   O  OC    -1  -0.591  -0.3231   2.0805   1.1283
 L0Y  O30   O  O      0  -0.505   4.0720  -1.9341   1.4125
 L0Y  O31   O  O      0  -0.587  -0.0598   1.2975  -0.9568
 L0Y  O32   O  O      0  -0.484  -5.4138   2.2206  -1.0717
 L0Y  O33   O  O      0  -0.476  -2.7001   3.0045  -1.0553
 L0Y  H1    H  HCR6   0   0.259   3.7313  -5.5467  -1.7831
 L0Y  H2    H  HCR6   0   0.259   1.4091  -6.4050  -1.5623
 L0Y  H3    H  HCR6   0   0.257   4.3776  -3.4802  -0.6217
 L0Y  H4    H  HCR6   0   0.255  -0.2275  -5.1534  -0.2181
 L0Y  H5    H  HCR6   0   0.241  -4.1481  -1.5138   1.0741
 L0Y  H6    H  HCR6   0   0.256  -5.8564  -0.0636   0.0433
 L0Y  H241  H  HCH2   0   0.232  -0.7147  -3.6164   1.3895
 L0Y  H242  H  HCH2   0   0.258   0.4615  -2.4847   2.0363
 L0Y  H251  H  HCH2   0   0.243  -0.9087  -0.5575   2.0549
 L0Y  H252  H  HCH2   0   0.216  -2.0739  -1.8638   1.8811
 L0Y  H27   H  HNH1   0   0.422   1.2861  -0.8311   0.4077
 L0Y  H151  H  HCH2   0   0.221   5.5027   4.2148  -1.1623
 L0Y  H152  H  HCH2   0   0.204   5.9073   3.3752   0.3248
 L0Y  H161  H  HCH2   0   0.220   3.9592   4.8573   0.7010
 L0Y  H162  H  HCH2   0   0.205   3.0909   4.0872  -0.6136
 L0Y  H171  H  HCH2   0   0.204   4.2906   2.2196  -1.9918
 L0Y  H172  H  HCH2   0   0.220   5.9377   1.7893  -1.5734
 L0Y  H181  H  HCH2   0   0.195   3.9698   2.7560   1.9891
 L0Y  H182  H  HCH2   0   0.226   2.3178   3.1585   1.5305
 L0Y  H191  H  HCH2   0   0.220   4.3200   0.1072  -0.7167
 L0Y  H192  H  HCH2   0   0.195   5.1933   0.8756   0.5980
 L0Y  H22   H  HCH1   0   0.232   2.3751   1.6031  -0.3312
 L0Y  H201  H  H      0   0.239  -5.0352   4.1554  -0.4400
 L0Y  H202  H  H      0   0.256  -5.7433   3.9656  -2.0527
 L0Y  H211  H  H      0   0.237  -3.6282   3.0116  -2.9060
 L0Y  H212  H  H      0   0.257  -3.3163   4.5888  -2.1613
 L0Y  H261  H  HCH2   0   0.221   3.3260   0.2820   2.2346
 L0Y  H262  H  HCH2   0   0.248   1.7007   0.8921   1.9214
 L0Y  H231  H  HCH3   0   0.192  -2.0106  -2.9136  -0.6959
 L0Y  H232  H  HCH3   0   0.251  -1.6103  -1.3222  -1.3700
 L0Y  H233  H  HCH3   0   0.243  -0.4591  -2.6370  -1.4963
 L0Y  C14   C  C      0   0.398  -0.6962   1.5118   0.0869

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  1.388  0.020  1.388
 L0Y  C1   C3    aromatic  1.384  0.020  1.384
 L0Y  C2   C4    aromatic  1.385  0.020  1.385
 L0Y  C3   C7    aromatic  1.396  0.020  1.396
 L0Y  C4   C9    aromatic  1.395  0.020  1.395
 L0Y  C5   C6    aromatic  1.385  0.020  1.385
 L0Y  C5   C10   aromatic  1.393  0.020  1.393
 L0Y  C6   C11   aromatic  1.388  0.020  1.388
 L0Y  C7   C9    aromatic  1.400  0.020  1.400
 L0Y  C7   C13   single    1.503  0.020  1.503
 L0Y  C8   C10   aromatic  1.394  0.020  1.394
 L0Y  C8   C12   aromatic  1.391  0.020  1.391
 L0Y  C8   C14   single    1.522  0.020  1.522
 L0Y  C9   C24   single    1.508  0.020  1.508
 L0Y  C10  C25   single    1.505  0.020  1.505
 L0Y  C11  C12   aromatic  1.397  0.020  1.397
 L0Y  C11  O32   single    1.356  0.020  1.356
 L0Y  C12  O33   single    1.361  0.020  1.361
 L0Y  C13  N27   single    1.335  0.020  1.335
 L0Y  C13  O30   double    1.228  0.020  1.228
 L0Y  C14  O29   deloc     1.244  0.020  1.244
 L0Y  C14  O31   deloc     1.241  0.020  1.241
 L0Y  C15  C16   single    1.525  0.020  1.525
 L0Y  C15  C17   single    1.525  0.020  1.525
 L0Y  C16  C18   single    1.526  0.020  1.526
 L0Y  C17  C19   single    1.526  0.020  1.526
 L0Y  C18  C22   single    1.528  0.020  1.528
 L0Y  C19  C22   single    1.527  0.020  1.527
 L0Y  C20  C21   single    1.510  0.020  1.510
 L0Y  C20  O32   single    1.419  0.020  1.419
 L0Y  C21  O33   single    1.416  0.020  1.416
 L0Y  C22  C26   single    1.527  0.020  1.527
 L0Y  C23  N28   single    1.450  0.020  1.450
 L0Y  C24  N28   single    1.460  0.020  1.460
 L0Y  C25  N28   single    1.469  0.020  1.469
 L0Y  C26  N27   single    1.449  0.020  1.449
 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  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    120.02  3.000
 L0Y  H1    C1   C2    120.48  3.000
 L0Y  C3    C1   C2    119.49  3.000
 L0Y  H2    C2   C4    120.02  3.000
 L0Y  H2    C2   C1    120.48  3.000
 L0Y  C4    C2   C1    119.49  3.000
 L0Y  H3    C3   C7    119.36  3.000
 L0Y  H3    C3   C1    119.41  3.000
 L0Y  C7    C3   C1    121.23  3.000
 L0Y  H4    C4   C9    118.67  3.000
 L0Y  H4    C4   C2    119.50  3.000
 L0Y  C9    C4   C2    121.83  3.000
 L0Y  H5    C5   C10   119.51  3.000
 L0Y  H5    C5   C6    119.06  3.000
 L0Y  C10   C5   C6    121.43  3.000
 L0Y  H6    C6   C11   119.45  3.000
 L0Y  H6    C6   C5    120.87  3.000
 L0Y  C11   C6   C5    119.68  3.000
 L0Y  C13   C7   C9    124.71  3.000
 L0Y  C13   C7   C3    115.64  3.000
 L0Y  C9    C7   C3    119.54  3.000
 L0Y  C14   C8   C12   118.18  3.000
 L0Y  C14   C8   C10   122.18  3.000
 L0Y  C12   C8   C10   119.64  3.000
 L0Y  C24   C9   C7    123.58  3.000
 L0Y  C24   C9   C4    118.02  3.000
 L0Y  C7    C9   C4    118.38  3.000
 L0Y  C25   C10  C8    122.04  3.000
 L0Y  C25   C10  C5    118.97  3.000
 L0Y  C8    C10  C5    118.98  3.000
 L0Y  O32   C11  C12   122.17  3.000
 L0Y  O32   C11  C6    118.52  3.000
 L0Y  C12   C11  C6    119.30  3.000
 L0Y  O33   C12  C11   121.25  3.000
 L0Y  O33   C12  C8    117.79  3.000
 L0Y  C11   C12  C8    120.96  3.000
 L0Y  O30   C13  N27   123.91  3.000
 L0Y  O30   C13  C7    119.20  3.000
 L0Y  N27   C13  C7    116.86  3.000
 L0Y  H152  C15  H151  106.60  3.000
 L0Y  H152  C15  C17   109.07  3.000
 L0Y  H151  C15  C17   110.43  3.000
 L0Y  H152  C15  C16   109.21  3.000
 L0Y  H151  C15  C16   110.55  3.000
 L0Y  C17   C15  C16   110.87  3.000
 L0Y  H162  C16  H161  106.46  3.000
 L0Y  H162  C16  C18   109.15  3.000
 L0Y  H161  C16  C18   110.16  3.000
 L0Y  H162  C16  C15   109.21  3.000
 L0Y  H161  C16  C15   110.43  3.000
 L0Y  C18   C16  C15   111.29  3.000
 L0Y  H172  C17  H171  106.41  3.000
 L0Y  H172  C17  C19   110.10  3.000
 L0Y  H171  C17  C19   109.29  3.000
 L0Y  H172  C17  C15   110.32  3.000
 L0Y  H171  C17  C15   109.29  3.000
 L0Y  C19   C17  C15   111.30  3.000
 L0Y  H182  C18  H181  107.00  3.000
 L0Y  H182  C18  C22   108.91  3.000
 L0Y  H181  C18  C22   109.64  3.000
 L0Y  H182  C18  C16   110.19  3.000
 L0Y  H181  C18  C16   109.10  3.000
 L0Y  C22   C18  C16   111.88  3.000
 L0Y  H192  C19  H191  106.57  3.000
 L0Y  H192  C19  C22   109.33  3.000
 L0Y  H191  C19  C22   110.32  3.000
 L0Y  H192  C19  C17   109.15  3.000
 L0Y  H191  C19  C17   109.76  3.000
 L0Y  C22   C19  C17   111.57  3.000
 L0Y  H202  C20  H201  108.33  3.000
 L0Y  H202  C20  O32   107.25  3.000
 L0Y  H201  C20  O32   110.19  3.000
 L0Y  H202  C20  C21   110.54  3.000
 L0Y  H201  C20  C21   110.26  3.000
 L0Y  O32   C20  C21   110.20  3.000
 L0Y  H212  C21  H211  108.34  3.000
 L0Y  H212  C21  O33   107.35  3.000
 L0Y  H211  C21  O33   110.33  3.000
 L0Y  H212  C21  C20   110.43  3.000
 L0Y  H211  C21  C20   110.25  3.000
 L0Y  O33   C21  C20   110.08  3.000
 L0Y  H22   C22  C26   106.90  3.000
 L0Y  H22   C22  C19   109.06  3.000
 L0Y  C26   C22  C19   113.03  3.000
 L0Y  H22   C22  C18   107.32  3.000
 L0Y  C26   C22  C18   109.64  3.000
 L0Y  C19   C22  C18   110.66  3.000
 L0Y  H233  C23  H232  107.27  3.000
 L0Y  H233  C23  H231  107.73  3.000
 L0Y  H232  C23  H231  108.41  3.000
 L0Y  H233  C23  N28   109.79  3.000
 L0Y  H232  C23  N28   110.05  3.000
 L0Y  H231  C23  N28   113.38  3.000
 L0Y  H242  C24  H241  106.19  3.000
 L0Y  H242  C24  N28   107.90  3.000
 L0Y  H241  C24  N28   110.43  3.000
 L0Y  H242  C24  C9    110.24  3.000
 L0Y  H241  C24  C9    108.18  3.000
 L0Y  N28   C24  C9    113.65  3.000
 L0Y  H252  C25  H251  106.49  3.000
 L0Y  H252  C25  N28   109.84  3.000
 L0Y  H251  C25  N28   107.32  3.000
 L0Y  H252  C25  C10   107.34  3.000
 L0Y  H251  C25  C10   110.40  3.000
 L0Y  N28   C25  C10   115.13  3.000
 L0Y  H262  C26  H261  107.99  3.000
 L0Y  H262  C26  N27   107.30  3.000
 L0Y  H261  C26  N27   109.04  3.000
 L0Y  H262  C26  C22   108.43  3.000
 L0Y  H261  C26  C22   110.26  3.000
 L0Y  N27   C26  C22   113.63  3.000
 L0Y  H27   N27  C26   117.21  3.000
 L0Y  H27   N27  C13   119.22  3.000
 L0Y  C26   N27  C13   123.53  3.000
 L0Y  C25   N28  C24   107.67  3.000
 L0Y  C25   N28  C23   113.28  3.000
 L0Y  C24   N28  C23   112.02  3.000
 L0Y  C20   O32  C11   114.68  3.000
 L0Y  C21   O33  C12   113.99  3.000
 L0Y  O31   C14  O29   128.99  3.000
 L0Y  O31   C14  C8    115.80  3.000
 L0Y  O29   C14  C8    115.20  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_30  O30   C13  N27  C26     0.00   0.0  0
 L0Y  Var_01    C21   C20  O32  C11    42.73  30.0  1
 L0Y  Var_02    C20   C21  O33  C12    47.12  30.0  1
 L0Y  Var_03    C22   C18  C16  C15   -55.31  30.0  1
 L0Y  Var_04    C22   C19  C17  C15    55.89  30.0  1
 L0Y  Var_05    C19   C17  C15  C16   -55.76  30.0  1
 L0Y  Var_06    C18   C16  C15  C17    55.39  30.0  1
 L0Y  Var_07    O33   C21  C20  O32   -60.54  30.0  1
 L0Y  Var_08    N27   C13  C7   C3    138.37  30.0  2
 L0Y  Var_09    N28   C24  C9   C4   -100.42  30.0  2
 L0Y  Var_10    N28   C25  C10  C5    109.45  30.0  2
 L0Y  Var_11    O29   C14  C8   C10   -82.59  30.0  2
 L0Y  Var_12    C23   N28  C24  C9     59.48  30.0  3
 L0Y  Var_13    C22   C26  N27  C13   100.65  30.0  1
 L0Y  Var_14    H231  C23  N28  C24    61.27  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  C14  0.020

