# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 00:23:53 2022
#   Inital geometry file: a 132 line input string
#   Ligand name: 8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)pyrano[2,3-f]chromen-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(OC)c(cc1OC)C2=COc3c(ccc4OC(C)(C)C=Cc34)C2=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
 J6L  J6L  "8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)pyrano[2,3-f]chromen-4-one"
  ligand  51  29  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_J6L
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
 J6L  C4   C  CR16  0  -0.246  14.5732  67.6069  40.6835
 J6L  C5   C  CR16  0  -0.194  15.1101  67.0552  39.5977
 J6L  C6   C  CR66  0  -0.135  15.7906  65.7753  39.7144
 J6L  C8   C  CR6   0  -0.218  17.0360  63.6685  36.3401
 J6L  C13  C  CR16  0  -0.302  17.2365  63.4065  40.0961
 J6L  C15  C  CR6   0   0.441  17.4162  63.0811  37.6238
 J6L  C1   C  CH3   0  -0.408  19.9765  60.5155  31.6856
 J6L  C1'  C  CR16  0  -0.355  18.3836  63.7126  34.2541
 J6L  C11  C  CR66  0   0.383  16.0798  65.3047  40.9941
 J6L  C14  C  CR66  0  -0.143  16.9529  63.8319  38.7919
 J6L  C16  C  CR6   0   0.143  14.5940  66.9001  42.0101
 J6L  C18  C  CH3   0  -0.647  13.3104  66.0964  42.1954
 J6L  C2   C  CR16  0  -0.351  16.8072  64.1241  41.1857
 J6L  C2'  C  CR6   0   0.269  18.8470  63.1451  33.0739
 J6L  C23  C  CH3   0  -0.407  19.1885  64.5627  31.2501
 J6L  C3'  C  CR6   0   0.309  18.3863  61.8830  32.7106
 J6L  C4'  C  CR16  0  -0.469  17.4787  61.2066  33.5203
 J6L  C5'  C  CR6   0   0.372  17.0165  61.7868  34.6958
 J6L  C9   C  CR66  0   0.357  16.2344  65.0141  38.6318
 J6L  CAA  C  CR16  0   0.054  16.3407  64.8182  36.3192
 J6L  CAB  C  CR6   0  -0.045  17.4858  63.0512  35.0790
 J6L  CAC  C  CH3   0  -0.438  15.6503  59.9183  35.2107
 J6L  O3'  O  O2    0  -0.489  18.8053  61.3105  31.5516
 J6L  O4   O  O     0  -0.417  18.0867  62.0648  37.7180
 J6L  O5   O  O     0  -0.482  15.7216  65.9979  42.0775
 J6L  O5'  O  O2    0  -0.460  16.1095  61.2208  35.5089
 J6L  OP3  O  O     0  -0.427  15.9410  65.4887  37.4029
 J6L  H17  H  HCR6  0   0.269  14.0679  68.5637  40.6375
 J6L  H18  H  HCR6  0   0.262  15.0633  67.5570  38.6408
 J6L  H10  H  HCR6  0   0.270  17.7969  62.4926  40.2395
 J6L  H11  H  HCH3  0   0.245  14.8400  67.3576  44.1093
 J6L  H13  H  HCH3  0   0.244  15.7091  68.4591  43.0257
 J6L  H12  H  HCH3  0   0.238  13.9566  68.5768  43.1924
 J6L  H2   H  HCH3  0   0.239  20.2083  60.1162  30.7001
 J6L  H3   H  HCH3  0   0.223  20.8276  61.1035  32.0371
 J6L  H1   H  HCH3  0   0.222  19.8171  59.6816  32.3742
 J6L  H19  H  HCR6  0   0.263  18.7562  64.6872  34.5479
 J6L  H15  H  HCH3  0   0.242  13.3061  65.5874  43.1608
 J6L  H16  H  HCH3  0   0.242  12.4474  66.7621  42.1611
 J6L  H14  H  HCH3  0   0.240  13.1878  65.3520  41.4068
 J6L  H9   H  HCR6  0   0.272  17.0253  63.7900  42.1916
 J6L  H20  H  HCH3  0   0.236  20.0091  65.0316  30.7099
 J6L  H21  H  HCH3  0   0.221  18.6241  63.9364  30.5551
 J6L  H22  H  HCH3  0   0.218  18.5265  65.3455  31.6315
 J6L  H4   H  HCR6  0   0.287  17.1347  60.2327  33.1961
 J6L  H8   H  HCR6  0   0.305  16.0346  65.3140  35.4070
 J6L  H6   H  HCH3  0   0.260  14.9675  59.6412  36.0100
 J6L  H5   H  HCH3  0   0.229  15.1112  59.8828  34.2603
 J6L  H7   H  HCH3  0   0.229  16.4689  59.1946  35.1788
 J6L  C17  C  CH3   0  -0.660  14.7940  67.8804  43.1535
 J6L  O2'  O  O2    0  -0.490  19.7586  63.8035  32.3058

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
 J6L  C23  O2'  single    1.420  0.020  1.420
 J6L  C1   O3'  single    1.422  0.020  1.422
 J6L  O3'  C3'  single    1.359  0.020  1.359
 J6L  O2'  C2'  single    1.362  0.020  1.362
 J6L  C3'  C2'  aromatic  1.392  0.020  1.392
 J6L  C3'  C4'  aromatic  1.392  0.020  1.392
 J6L  C2'  C1'  aromatic  1.389  0.020  1.389
 J6L  C4'  C5'  aromatic  1.390  0.020  1.390
 J6L  C1'  CAB  aromatic  1.387  0.020  1.387
 J6L  C5'  CAB  aromatic  1.402  0.020  1.402
 J6L  C5'  O5'  single    1.343  0.020  1.343
 J6L  CAC  O5'  single    1.413  0.020  1.413
 J6L  CAB  C8   single    1.474  0.020  1.474
 J6L  CAA  C8   double    1.344  0.020  1.344
 J6L  CAA  OP3  single    1.336  0.020  1.336
 J6L  C8   C15  single    1.462  0.020  1.462
 J6L  OP3  C9   single    1.350  0.020  1.350
 J6L  C15  O4   double    1.221  0.020  1.221
 J6L  C15  C14  single    1.464  0.020  1.464
 J6L  C9   C14  aromatic  1.393  0.020  1.393
 J6L  C9   C6   aromatic  1.396  0.020  1.396
 J6L  C14  C13  aromatic  1.401  0.020  1.401
 J6L  C5   C6   single    1.454  0.020  1.454
 J6L  C5   C4   double    1.331  0.020  1.331
 J6L  C6   C11  aromatic  1.394  0.020  1.394
 J6L  C13  C2   aromatic  1.374  0.020  1.374
 J6L  C4   C16  single    1.503  0.020  1.503
 J6L  C11  C2   aromatic  1.400  0.020  1.400
 J6L  C11  O5   single    1.335  0.020  1.335
 J6L  O5   C16  single    1.446  0.020  1.446
 J6L  C16  C18  single    1.526  0.020  1.526
 J6L  C16  C17  single    1.519  0.020  1.519
 J6L  C4   H17  single    0.930  0.020  1.080
 J6L  C5   H18  single    0.930  0.020  1.080
 J6L  C13  H10  single    0.930  0.020  1.080
 J6L  C17  H11  single    0.970  0.020  1.090
 J6L  C17  H13  single    0.970  0.020  1.090
 J6L  C17  H12  single    0.970  0.020  1.090
 J6L  C1   H2   single    0.970  0.020  1.090
 J6L  C1   H3   single    0.970  0.020  1.090
 J6L  C1   H1   single    0.970  0.020  1.090
 J6L  C1'  H19  single    0.930  0.020  1.080
 J6L  C18  H15  single    0.970  0.020  1.090
 J6L  C18  H16  single    0.970  0.020  1.090
 J6L  C18  H14  single    0.970  0.020  1.090
 J6L  C2   H9   single    0.930  0.020  1.080
 J6L  C23  H20  single    0.970  0.020  1.090
 J6L  C23  H21  single    0.970  0.020  1.090
 J6L  C23  H22  single    0.970  0.020  1.090
 J6L  C4'  H4   single    0.930  0.020  1.080
 J6L  CAA  H8   single    0.930  0.020  1.080
 J6L  CAC  H6   single    0.970  0.020  1.090
 J6L  CAC  H5   single    0.970  0.020  1.090
 J6L  CAC  H7   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
 J6L  H17  C4   C16  117.34  3.000
 J6L  H17  C4   C5   121.31  3.000
 J6L  C16  C4   C5   121.29  3.000
 J6L  H18  C5   C6   119.97  3.000
 J6L  H18  C5   C4   120.80  3.000
 J6L  C6   C5   C4   119.22  3.000
 J6L  C9   C6   C11  117.51  3.000
 J6L  C11  C6   C5   117.90  3.000
 J6L  C9   C6   C5   124.51  3.000
 J6L  CAB  C8   CAA  120.18  3.000
 J6L  CAA  C8   C15  119.47  3.000
 J6L  CAB  C8   C15  120.23  3.000
 J6L  H10  C13  C2   119.88  3.000
 J6L  H10  C13  C14  119.01  3.000
 J6L  C2   C13  C14  121.11  3.000
 J6L  O4   C15  C14  122.62  3.000
 J6L  C14  C15  C8   114.35  3.000
 J6L  O4   C15  C8   123.01  3.000
 J6L  H1   C1   H3   108.75  3.000
 J6L  H1   C1   H2   108.76  3.000
 J6L  H3   C1   H2   108.84  3.000
 J6L  H1   C1   O3'  111.45  3.000
 J6L  H3   C1   O3'  111.78  3.000
 J6L  H2   C1   O3'  107.18  3.000
 J6L  H19  C1'  CAB  119.34  3.000
 J6L  H19  C1'  C2'  118.88  3.000
 J6L  CAB  C1'  C2'  121.76  3.000
 J6L  O5   C11  C2   117.79  3.000
 J6L  O5   C11  C6   120.93  3.000
 J6L  C2   C11  C6   121.22  3.000
 J6L  C9   C14  C15  120.46  3.000
 J6L  C9   C14  C13  117.99  3.000
 J6L  C15  C14  C13  121.54  3.000
 J6L  O5   C16  C18  108.77  3.000
 J6L  C18  C16  C17  111.05  3.000
 J6L  O5   C16  C17  105.36  3.000
 J6L  C17  C16  C4   111.26  3.000
 J6L  C18  C16  C4   110.07  3.000
 J6L  O5   C16  C4   110.20  3.000
 J6L  H14  C18  H16  107.74  3.000
 J6L  H14  C18  H15  108.70  3.000
 J6L  H16  C18  H15  108.03  3.000
 J6L  H14  C18  C16  111.47  3.000
 J6L  H16  C18  C16  109.90  3.000
 J6L  H15  C18  C16  110.88  3.000
 J6L  H9   C2   C11  119.50  3.000
 J6L  H9   C2   C13  120.87  3.000
 J6L  C11  C2   C13  119.63  3.000
 J6L  O2'  C2'  C3'  120.85  3.000
 J6L  C3'  C2'  C1'  118.80  3.000
 J6L  O2'  C2'  C1'  120.33  3.000
 J6L  H22  C23  H21  108.63  3.000
 J6L  H22  C23  H20  108.72  3.000
 J6L  H21  C23  H20  108.70  3.000
 J6L  H22  C23  O2'  111.49  3.000
 J6L  H21  C23  O2'  111.96  3.000
 J6L  H20  C23  O2'  107.26  3.000
 J6L  O3'  C3'  C4'  119.51  3.000
 J6L  C4'  C3'  C2'  120.32  3.000
 J6L  O3'  C3'  C2'  120.17  3.000
 J6L  H4   C4'  C5'  121.54  3.000
 J6L  H4   C4'  C3'  118.05  3.000
 J6L  C5'  C4'  C3'  120.40  3.000
 J6L  O5'  C5'  CAB  116.14  3.000
 J6L  O5'  C5'  C4'  124.10  3.000
 J6L  CAB  C5'  C4'  119.75  3.000
 J6L  OP3  C9   C14  121.02  3.000
 J6L  C14  C9   C6   122.54  3.000
 J6L  OP3  C9   C6   116.44  3.000
 J6L  H8   CAA  OP3  111.67  3.000
 J6L  H8   CAA  C8   123.46  3.000
 J6L  OP3  CAA  C8   124.87  3.000
 J6L  C5'  CAB  C1'  118.95  3.000
 J6L  C5'  CAB  C8   120.61  3.000
 J6L  C1'  CAB  C8   120.43  3.000
 J6L  H7   CAC  H5   108.81  3.000
 J6L  H7   CAC  H6   108.85  3.000
 J6L  H5   CAC  H6   108.73  3.000
 J6L  H7   CAC  O5'  111.90  3.000
 J6L  H5   CAC  O5'  111.94  3.000
 J6L  H6   CAC  O5'  106.49  3.000
 J6L  C3'  O3'  C1   114.16  3.000
 J6L  C16  O5   C11  119.70  3.000
 J6L  CAC  O5'  C5'  118.69  3.000
 J6L  CAA  OP3  C9   119.82  3.000
 J6L  H12  C17  H13  108.06  3.000
 J6L  H12  C17  H11  107.91  3.000
 J6L  H13  C17  H11  108.77  3.000
 J6L  H12  C17  C16  109.75  3.000
 J6L  H13  C17  C16  111.39  3.000
 J6L  H11  C17  C16  110.85  3.000
 J6L  C23  O2'  C2'  114.15  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
 J6L  CONST_01  C13  C14  C9   C6      0.00   0.0  0
 J6L  CONST_02  C13  C2   C11  C6      0.00   0.0  0
 J6L  CONST_03  C4'  C3'  C2'  C1'     0.00   0.0  0
 J6L  CONST_04  C4'  C5'  CAB  C1'     0.00   0.0  0
 J6L  CONST_05  C14  C9   C6   C11     0.00   0.0  0
 J6L  CONST_06  C14  C13  C2   C11     0.00   0.0  0
 J6L  CONST_07  CAB  C8   C15  C14   180.00   0.0  0
 J6L  CONST_08  C9   C14  C13  C2      0.00   0.0  0
 J6L  CONST_09  C9   C6   C11  C2      0.00   0.0  0
 J6L  CONST_10  C5'  C4'  C3'  C2'     0.00   0.0  0
 J6L  CONST_11  C5'  CAB  C1'  C2'     0.00   0.0  0
 J6L  CONST_12  CAB  C1'  C2'  C3'     0.00   0.0  0
 J6L  CONST_13  CAB  C5'  C4'  C3'     0.00   0.0  0
 J6L  CONST_14  C2'  C1'  CAB  C8    180.00   0.0  0
 J6L  CONST_15  C4'  C5'  CAB  C8    180.00   0.0  0
 J6L  CONST_16  O5'  C5'  CAB  C8      0.00   0.0  0
 J6L  CONST_17  O3'  C3'  C2'  C1'   180.00   0.0  0
 J6L  CONST_18  O5'  C5'  CAB  C1'   180.00   0.0  0
 J6L  CONST_19  O5'  C5'  C4'  C3'   180.00   0.0  0
 J6L  CONST_20  O2'  C2'  C3'  C4'   180.00   0.0  0
 J6L  CONST_21  O3'  C3'  C4'  C5'   180.00   0.0  0
 J6L  CONST_22  O4   C15  C8   CAA   180.00   0.0  0
 J6L  CONST_23  O2'  C2'  C1'  CAB   180.00   0.0  0
 J6L  CONST_24  O4   C15  C8   CAB     0.00   0.0  0
 J6L  CONST_25  H9   C2   C11  C6    180.00   0.0  0
 J6L  CONST_26  H19  C1'  CAB  C8      0.00   0.0  0
 J6L  CONST_27  H10  C13  C14  C15     0.00   0.0  0
 J6L  CONST_28  H10  C13  C2   C11   180.00   0.0  0
 J6L  CONST_29  H9   C2   C13  C14   180.00   0.0  0
 J6L  CONST_30  H4   C4'  C3'  C2'   180.00   0.0  0
 J6L  CONST_31  H19  C1'  C2'  C3'   180.00   0.0  0
 J6L  CONST_32  H19  C1'  CAB  C5'   180.00   0.0  0
 J6L  CONST_33  H10  C13  C14  C9    180.00   0.0  0
 J6L  CONST_34  H4   C4'  C5'  CAB   180.00   0.0  0
 J6L  CONST_35  H9   C2   C11  O5      0.00   0.0  0
 J6L  Var_01    C9   C6   C5   C4    171.05  30.0  1
 J6L  Var_02    C11  C6   C5   C4    -12.27  30.0  1
 J6L  Var_03    C11  O5   C16  C4    -38.35  30.0  1
 J6L  Var_04    O5   C16  C4   C5     26.99  30.0  1
 J6L  Var_05    CAA  OP3  C9   C6    179.58  30.0  1
 J6L  Var_06    C16  C4   C5   C6     -3.24  30.0  1
 J6L  Var_07    C16  O5   C11  C6     25.95  30.0  1
 J6L  Var_08    C9   OP3  CAA  C8     -0.00  30.0  1
 J6L  Var_09    C9   C14  C15  C8     -1.09  30.0  1
 J6L  Var_10    C13  C14  C15  C8   -179.79  30.0  1
 J6L  Var_11    C1'  CAB  C8   C15  -112.94  30.0  2
 J6L  Var_12    C5'  CAB  C8   C15    66.90  30.0  2
 J6L  Var_13    OP3  CAA  C8   C15    -0.70  30.0  1
 J6L  Var_14    CAA  C8   CAB  C1'    63.12  30.0  2
 J6L  Var_15    CAA  C8   C15  C14     1.19  30.0  1
 J6L  Var_16    CAA  OP3  C9   C14     0.12  30.0  1
 J6L  Var_17    C2   C11  O5   C16  -156.93  30.0  1
 J6L  Var_18    CAA  C8   CAB  C5'  -117.03  30.0  2
 J6L  Var_19    OP3  CAA  C8   CAB  -176.80  30.0  1
 J6L  Var_20    C18  C16  C4   C5    -92.99  30.0  1
 J6L  Var_21    C17  C16  C4   C5    143.47  30.0  1
 J6L  Var_22    O4   C15  C14  C13    -1.20  30.0  1
 J6L  Var_23    C11  O5   C16  C17  -158.46  30.0  1
 J6L  Var_24    C18  C16  O5   C11    82.40  30.0  1
 J6L  Var_25    O4   C15  C14  C9    177.50  30.0  1
 J6L  Var_26    H17  C4   C5   C6    179.34  30.0  1
 J6L  Var_27    H8   CAA  C8   C15   179.38  30.0  1
 J6L  Var_28    H18  C5   C6   C11   166.43  30.0  1
 J6L  Var_29    H18  C5   C4   C16   178.07  30.0  1
 J6L  Var_30    H8   CAA  OP3  C9    179.93  30.0  1
 J6L  Var_31    H18  C5   C6   C9    -10.25  30.0  1
 J6L  Var_32    H8   CAA  C8   CAB     3.28  30.0  1
 J6L  Var_33    H17  C4   C16  O5   -155.50  30.0  1
 J6L  Var_34    C2'  C3'  O3'  C1     90.30  30.0  2
 J6L  Var_35    C4'  C3'  O3'  C1    -90.65  30.0  2
 J6L  Var_36    C23  O2'  C2'  C1'   -95.30  30.0  1
 J6L  Var_37    C3'  C2'  O2'  C23    86.20  30.0  2
 J6L  Var_38    CAC  O5'  C5'  C4'     4.26  30.0  2
 J6L  Var_39    CAC  O5'  C5'  CAB  -176.85  30.0  2
 J6L  Var_40    H15  C18  C16  C4   -179.29  30.0  3
 J6L  Var_41    H16  C18  C16  C4    -59.93  30.0  3
 J6L  Var_42    H14  C18  C16  C4     59.46  30.0  3
 J6L  Var_43    H11  C17  C16  C4   -178.18  30.0  3
 J6L  Var_44    H13  C17  C16  C4    -56.92  30.0  3
 J6L  Var_45    H12  C17  C16  C4     62.72  30.0  3
 J6L  Var_46    H17  C4   C16  C17   -39.02  30.0  1
 J6L  Var_47    H17  C4   C16  C18    84.52  30.0  1
 J6L  Var_48    H15  C18  C16  O5     59.88  30.0  3
 J6L  Var_49    H16  C18  C16  O5    179.24  30.0  3
 J6L  Var_50    H14  C18  C16  O5    -61.38  30.0  3
 J6L  Var_51    H11  C17  C16  O5    -58.77  30.0  3
 J6L  Var_52    H13  C17  C16  O5     62.49  30.0  3
 J6L  Var_53    H12  C17  C16  O5   -177.87  30.0  3
 J6L  Var_54    H15  C18  C16  C17   -55.63  30.0  3
 J6L  Var_55    H16  C18  C16  C17    63.73  30.0  3
 J6L  Var_56    H14  C18  C16  C17  -176.88  30.0  3
 J6L  Var_57    H11  C17  C16  C18    58.84  30.0  3
 J6L  Var_58    H13  C17  C16  C18  -179.90  30.0  3
 J6L  Var_59    H12  C17  C16  C18   -60.26  30.0  3
 J6L  Var_60    H20  C23  O2'  C2'  -179.63  30.0  3
 J6L  Var_61    H21  C23  O2'  C2'   -60.47  30.0  3
 J6L  Var_62    H22  C23  O2'  C2'    61.45  30.0  3
 J6L  Var_63    H2   C1   O3'  C3'   179.98  30.0  3
 J6L  Var_64    H3   C1   O3'  C3'   -60.85  30.0  3
 J6L  Var_65    H1   C1   O3'  C3'    61.09  30.0  3
 J6L  Var_66    H6   CAC  O5'  C5'   177.47  30.0  3
 J6L  Var_67    H5   CAC  O5'  C5'   -63.82  30.0  3
 J6L  Var_68    H7   CAC  O5'  C5'    58.64  30.0  3

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
 J6L  plan-1  C8   0.020
 J6L  plan-1  C1'  0.020
 J6L  plan-1  C2'  0.020
 J6L  plan-1  C3'  0.020
 J6L  plan-1  C4'  0.020
 J6L  plan-1  C5'  0.020
 J6L  plan-1  CAB  0.020
 J6L  plan-1  O3'  0.020
 J6L  plan-1  O5'  0.020
 J6L  plan-1  H19  0.020
 J6L  plan-1  H4   0.020
 J6L  plan-1  O2'  0.020
 J6L  plan-2  C5   0.020
 J6L  plan-2  C6   0.020
 J6L  plan-2  C13  0.020
 J6L  plan-2  C15  0.020
 J6L  plan-2  C11  0.020
 J6L  plan-2  C14  0.020
 J6L  plan-2  C2   0.020
 J6L  plan-2  C9   0.020
 J6L  plan-2  O5   0.020
 J6L  plan-2  OP3  0.020
 J6L  plan-2  H10  0.020
 J6L  plan-2  H9   0.020
 J6L  plan-3  C8   0.020
 J6L  plan-3  C15  0.020
 J6L  plan-3  C14  0.020
 J6L  plan-3  O4   0.020

