# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 07:32:06 2022
#   Inital geometry file: a 168 line input string
#   Ligand name: (2~{S})-2-[[4-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]amino]phenyl]carbonylamino]pentanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)c3n(C)c(Nc4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc13
#
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
 J4C  J4C  '(2~{S})-2-[[4-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]amino]phenyl]carbonylamino]pentanedioic acid'  ligand  63  41  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_J4C
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
 J4C  C2   C   CR6    0   0.759  12.5674  -55.6334  -3.3549
 J4C  C5   C   CR56   0   0.120  12.2920  -57.6068  -1.4388
 J4C  C6   C   CR6    0   0.568  13.6180  -57.2082  -1.7233
 J4C  N    N   NH1    0  -0.650   3.2894  -59.4414  -1.1773
 J4C  CA   C   CH1    0  -0.182   1.9205  -59.7906  -1.4862
 J4C  C    C   C      0   0.408   1.7810  -61.2285  -2.0594
 J4C  OXT  O   OC     0  -0.611   0.6073  -61.6465  -2.1219
 J4C  CB   C   CH2    0  -0.448   1.3290  -58.7580  -2.4511
 J4C  CG   C   CH2    0  -0.592   1.9107  -58.7836  -3.8593
 J4C  CD   C   C      0   0.411   1.3619  -57.7079  -4.8227
 J4C  OE1  O   O      0  -0.622   1.6031  -57.8924  -6.0338
 J4C  OE2  O   OC    -1  -0.604   0.7481  -56.7421  -4.3265
 J4C  O    O   O     -1  -0.595   2.8158  -61.8150  -2.4188
 J4C  C4   C   CR56   0   0.462  11.1986  -57.0469  -2.0465
 J4C  C8   C   CR5    0   0.755  10.4299  -58.4283  -0.6587
 J4C  CAP  C   CR6    0   0.369   8.2294  -59.3335  -0.0232
 J4C  CAQ  C   CR16   0  -0.335   7.5040  -59.7290   1.1039
 J4C  CAR  C   CR16   0  -0.261   6.1446  -59.9520   1.0206
 J4C  CAS  C   CR6    0  -0.054   5.4572  -59.7709  -0.1778
 J4C  CAT  C   CR16   0  -0.295   6.1919  -59.3940  -1.2999
 J4C  CAU  C   CR16   0  -0.288   7.5581  -59.1774  -1.2358
 J4C  CAV  C   CR6    0   0.139  15.2598  -54.3400  -2.5426
 J4C  CAW  C   CR16   0  -0.310  15.6691  -53.2963  -3.3622
 J4C  CAX  C   CR16   0  -0.201  15.9838  -52.0566  -2.8299
 J4C  CAY  C   CR6    0  -0.022  15.8797  -51.8417  -1.4648
 J4C  CAZ  C   CR6    0   0.028  15.4636  -52.8787  -0.6371
 J4C  CBA  C   CR16   0  -0.258  15.1621  -54.1200  -1.1735
 J4C  CBD  C   C      0   0.537   3.9889  -60.0477  -0.2102
 J4C  N1   N   NR6    0  -0.611  13.6583  -56.2133  -2.7183
 J4C  N3   N   NR6    0  -0.597  11.3201  -56.0811  -3.0011
 J4C  N7   N   NR5    0  -0.554  11.7672  -58.5247  -0.5395
 J4C  N9   N   N      0  -0.516  10.0479  -57.5442  -1.5722
 J4C  NAO  N   NH1    0  -0.812   9.6033  -59.1701   0.1188
 J4C  O2   O   O      0  -0.480  12.7128  -54.7651  -4.1929
 J4C  O6   O   O      0  -0.477  14.6412  -57.6257  -1.2026
 J4C  OBE  O   O      0  -0.501   3.4722  -60.7683   0.6381
 J4C  CL1  CL  CL     0  -0.098  16.2667  -50.2955  -0.8125
 J4C  CL2  CL  CL     0  -0.097  15.3245  -52.6412   1.0641
 J4C  H1   H   HNH1   0   0.397   3.7747  -58.8345  -1.8168
 J4C  H2   H   HCH1   0   0.231   1.3400  -59.7427  -0.5599
 J4C  H4   H   HCH2   0   0.216   1.4507  -57.7623  -2.0182
 J4C  H5   H   HCH2   0   0.220   0.2537  -58.9357  -2.5012
 J4C  H6   H   HCH2   0   0.218   1.7477  -59.7643  -4.3143
 J4C  H7   H   HCH2   0   0.215   3.0012  -58.6616  -3.8336
 J4C  H9   H   HCH2   0   0.296  15.7109  -56.4132  -2.7874
 J4C  H10  H   HCH2   0   0.289  15.0139  -55.6648  -4.2080
 J4C  H11  H   HCH3   0   0.269   9.2684  -55.9699  -3.2569
 J4C  H12  H   HCH3   0   0.258  10.1052  -54.4256  -3.4527
 J4C  H13  H   HCH3   0   0.259  10.1994  -55.6564  -4.7258
 J4C  H14  H   HCH3   0   0.267  12.0612  -60.4161   0.2938
 J4C  H15  H   HCH3   0   0.288  13.5237  -59.4685   0.0302
 J4C  H16  H   HCH3   0   0.267  12.4534  -59.0609   1.3744
 J4C  H17  H   HCR6   0   0.271   8.0117  -59.8605   2.0522
 J4C  H18  H   HCR6   0   0.257   5.6074  -60.2613   1.9070
 J4C  H19  H   HCR6   0   0.256   5.7178  -59.2921  -2.2682
 J4C  H20  H   HCR6   0   0.275   8.0923  -58.9014  -2.1317
 J4C  H21  H   HCR6   0   0.269  15.7456  -53.4460  -4.4316
 J4C  H22  H   HCR6   0   0.287  16.3015  -51.2500  -3.4765
 J4C  H23  H   HCR6   0   0.283  14.8573  -54.9148  -0.5054
 J4C  H24  H   HNH1   0   0.433   9.9974  -59.5398   0.9711
 J4C  CAA  C   CH2    0  -0.403  14.9620  -55.6988  -3.1215
 J4C  CAH  C   CH3    0  -0.533  10.1598  -55.4941  -3.6509
 J4C  CAN  C   CH3    0  -0.567  12.4882  -59.4157   0.3446

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
 J4C  OE1  CD   deloc     1.249  0.020  1.249
 J4C  CD   OE2  deloc     1.247  0.020  1.247
 J4C  CD   CG   single    1.545  0.020  1.545
 J4C  O2   C2   double    1.215  0.020  1.215
 J4C  CAH  N3   single    1.454  0.020  1.454
 J4C  CG   CB   single    1.524  0.020  1.524
 J4C  CAW  CAX  aromatic  1.385  0.020  1.385
 J4C  CAW  CAV  aromatic  1.389  0.020  1.389
 J4C  O    C    deloc     1.243  0.020  1.243
 J4C  C2   N3   single    1.372  0.020  1.372
 J4C  C2   N1   single    1.390  0.020  1.390
 J4C  CAX  CAY  aromatic  1.386  0.020  1.386
 J4C  CAA  N1   single    1.458  0.020  1.458
 J4C  CAA  CAV  single    1.507  0.020  1.507
 J4C  N3   C4   single    1.363  0.020  1.363
 J4C  N1   C6   single    1.408  0.020  1.408
 J4C  CB   CA   single    1.532  0.020  1.532
 J4C  CAV  CBA  aromatic  1.390  0.020  1.390
 J4C  C    CA   single    1.554  0.020  1.554
 J4C  C    OXT  deloc     1.248  0.020  1.248
 J4C  C4   N9   aromatic  1.340  0.020  1.340
 J4C  C4   C5   aromatic  1.371  0.020  1.371
 J4C  C6   C5   single    1.414  0.020  1.414
 J4C  C6   O6   double    1.222  0.020  1.222
 J4C  CAY  CL1  single    1.722  0.020  1.722
 J4C  CAY  CAZ  aromatic  1.391  0.020  1.391
 J4C  N9   C8   aromatic  1.327  0.020  1.327
 J4C  CA   N    single    1.446  0.020  1.446
 J4C  C5   N7   aromatic  1.388  0.020  1.388
 J4C  CBA  CAZ  aromatic  1.385  0.020  1.385
 J4C  N    CBD  single    1.339  0.020  1.339
 J4C  CAT  CAU  aromatic  1.385  0.020  1.385
 J4C  CAT  CAS  aromatic  1.393  0.020  1.393
 J4C  CAU  CAP  aromatic  1.395  0.020  1.395
 J4C  CAZ  CL2  single    1.723  0.020  1.723
 J4C  C8   N7   aromatic  1.346  0.020  1.346
 J4C  C8   NAO  single    1.356  0.020  1.356
 J4C  N7   CAN  single    1.448  0.020  1.448
 J4C  CBD  CAS  single    1.495  0.020  1.495
 J4C  CBD  OBE  double    1.227  0.020  1.227
 J4C  CAS  CAR  aromatic  1.393  0.020  1.393
 J4C  CAP  NAO  single    1.391  0.020  1.391
 J4C  CAP  CAQ  aromatic  1.397  0.020  1.397
 J4C  CAR  CAQ  aromatic  1.380  0.020  1.380
 J4C  N    H1   single    0.860  0.020  1.020
 J4C  CA   H2   single    0.970  0.020  1.090
 J4C  CB   H4   single    0.970  0.020  1.090
 J4C  CB   H5   single    0.970  0.020  1.090
 J4C  CG   H6   single    0.970  0.020  1.090
 J4C  CG   H7   single    0.970  0.020  1.090
 J4C  CAA  H9   single    0.970  0.020  1.090
 J4C  CAA  H10  single    0.970  0.020  1.090
 J4C  CAH  H11  single    0.970  0.020  1.090
 J4C  CAH  H12  single    0.970  0.020  1.090
 J4C  CAH  H13  single    0.970  0.020  1.090
 J4C  CAN  H14  single    0.970  0.020  1.090
 J4C  CAN  H15  single    0.970  0.020  1.090
 J4C  CAN  H16  single    0.970  0.020  1.090
 J4C  CAQ  H17  single    0.930  0.020  1.080
 J4C  CAR  H18  single    0.930  0.020  1.080
 J4C  CAT  H19  single    0.930  0.020  1.080
 J4C  CAU  H20  single    0.930  0.020  1.080
 J4C  CAW  H21  single    0.930  0.020  1.080
 J4C  CAX  H22  single    0.930  0.020  1.080
 J4C  CBA  H23  single    0.930  0.020  1.080
 J4C  NAO  H24  single    0.860  0.020  1.020

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
 J4C  O2   C2   N3   121.32  3.000
 J4C  N3   C2   N1   117.35  3.000
 J4C  O2   C2   N1   121.33  3.000
 J4C  N7   C5   C4   104.82  3.000
 J4C  N7   C5   C6   132.19  3.000
 J4C  C4   C5   C6   122.95  3.000
 J4C  O6   C6   N1   121.26  3.000
 J4C  O6   C6   C5   127.12  3.000
 J4C  N1   C6   C5   111.62  3.000
 J4C  H1   N    CBD  118.71  3.000
 J4C  H1   N    CA   117.80  3.000
 J4C  CBD  N    CA   122.65  3.000
 J4C  H2   CA   CB   107.38  3.000
 J4C  H2   CA   C    107.76  3.000
 J4C  CB   CA   C    110.90  3.000
 J4C  H2   CA   N    108.11  3.000
 J4C  C    CA   N    112.78  3.000
 J4C  CB   CA   N    109.71  3.000
 J4C  O    C    OXT  127.66  3.000
 J4C  OXT  C    CA   114.39  3.000
 J4C  O    C    CA   117.94  3.000
 J4C  H5   CB   H4   106.05  3.000
 J4C  H5   CB   CG   109.33  3.000
 J4C  H4   CB   CG   109.81  3.000
 J4C  H5   CB   CA   107.44  3.000
 J4C  H4   CB   CA   108.77  3.000
 J4C  CG   CB   CA   115.04  3.000
 J4C  H7   CG   H6   104.92  3.000
 J4C  H7   CG   CD   106.86  3.000
 J4C  H6   CG   CD   108.19  3.000
 J4C  H7   CG   CB   110.84  3.000
 J4C  H6   CG   CB   110.05  3.000
 J4C  CD   CG   CB   115.41  3.000
 J4C  OE2  CD   OE1  126.54  3.000
 J4C  OE2  CD   CG   117.77  3.000
 J4C  OE1  CD   CG   115.68  3.000
 J4C  N9   C4   N3   125.96  3.000
 J4C  N9   C4   C5   112.11  3.000
 J4C  N3   C4   C5   121.92  3.000
 J4C  NAO  C8   N9   125.70  3.000
 J4C  NAO  C8   N7   121.05  3.000
 J4C  N9   C8   N7   113.24  3.000
 J4C  NAO  CAP  CAU  123.44  3.000
 J4C  NAO  CAP  CAQ  117.63  3.000
 J4C  CAU  CAP  CAQ  118.88  3.000
 J4C  H17  CAQ  CAR  119.64  3.000
 J4C  H17  CAQ  CAP  119.80  3.000
 J4C  CAR  CAQ  CAP  120.56  3.000
 J4C  H18  CAR  CAS  119.80  3.000
 J4C  H18  CAR  CAQ  119.08  3.000
 J4C  CAS  CAR  CAQ  121.12  3.000
 J4C  CBD  CAS  CAT  123.42  3.000
 J4C  CBD  CAS  CAR  118.64  3.000
 J4C  CAT  CAS  CAR  117.88  3.000
 J4C  H19  CAT  CAU  117.30  3.000
 J4C  H19  CAT  CAS  120.98  3.000
 J4C  CAU  CAT  CAS  121.69  3.000
 J4C  H20  CAU  CAT  119.34  3.000
 J4C  H20  CAU  CAP  120.81  3.000
 J4C  CAT  CAU  CAP  119.84  3.000
 J4C  CBA  CAV  CAW  118.88  3.000
 J4C  CBA  CAV  CAA  120.49  3.000
 J4C  CAW  CAV  CAA  120.61  3.000
 J4C  H21  CAW  CAX  119.16  3.000
 J4C  H21  CAW  CAV  119.99  3.000
 J4C  CAX  CAW  CAV  120.84  3.000
 J4C  H22  CAX  CAY  119.69  3.000
 J4C  H22  CAX  CAW  120.29  3.000
 J4C  CAY  CAX  CAW  120.02  3.000
 J4C  CL1  CAY  CAZ  120.75  3.000
 J4C  CAZ  CAY  CAX  119.55  3.000
 J4C  CL1  CAY  CAX  119.70  3.000
 J4C  CL2  CAZ  CBA  119.22  3.000
 J4C  CL2  CAZ  CAY  120.59  3.000
 J4C  CBA  CAZ  CAY  120.18  3.000
 J4C  H23  CBA  CAZ  118.70  3.000
 J4C  H23  CBA  CAV  120.77  3.000
 J4C  CAZ  CBA  CAV  120.53  3.000
 J4C  OBE  CBD  CAS  120.49  3.000
 J4C  OBE  CBD  N    123.05  3.000
 J4C  CAS  CBD  N    116.43  3.000
 J4C  CAA  N1   C6   118.06  3.000
 J4C  C6   N1   C2   126.60  3.000
 J4C  CAA  N1   C2   115.33  3.000
 J4C  CAH  N3   C4   121.86  3.000
 J4C  C4   N3   C2   119.53  3.000
 J4C  CAH  N3   C2   118.60  3.000
 J4C  CAN  N7   C8   126.37  3.000
 J4C  CAN  N7   C5   127.91  3.000
 J4C  C8   N7   C5   105.72  3.000
 J4C  C8   N9   C4   104.10  3.000
 J4C  H24  NAO  CAP  115.40  3.000
 J4C  H24  NAO  C8   116.53  3.000
 J4C  CAP  NAO  C8   127.45  3.000
 J4C  H10  CAA  H9   107.12  3.000
 J4C  H10  CAA  N1   109.25  3.000
 J4C  H9   CAA  N1   107.39  3.000
 J4C  H10  CAA  CAV  110.24  3.000
 J4C  H9   CAA  CAV  109.77  3.000
 J4C  N1   CAA  CAV  112.87  3.000
 J4C  H13  CAH  H12  109.17  3.000
 J4C  H13  CAH  H11  108.87  3.000
 J4C  H12  CAH  H11  108.87  3.000
 J4C  H13  CAH  N3   110.64  3.000
 J4C  H12  CAH  N3   110.80  3.000
 J4C  H11  CAH  N3   108.45  3.000
 J4C  H16  CAN  H15  108.70  3.000
 J4C  H16  CAN  H14  109.31  3.000
 J4C  H15  CAN  H14  108.45  3.000
 J4C  H16  CAN  N7   111.15  3.000
 J4C  H15  CAN  N7   109.20  3.000
 J4C  H14  CAN  N7   109.98  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
 J4C  CONST_01  C8   N9   C4   C5      0.00   0.0  0
 J4C  CONST_02  N9   C8   N7   C5      0.00   0.0  0
 J4C  CONST_03  N7   C8   N9   C4      0.00   0.0  0
 J4C  CONST_04  C8   N7   C5   C4      0.00   0.0  0
 J4C  CONST_05  CAS  CAT  CAU  CAP     0.00   0.0  0
 J4C  CONST_06  CAS  CAR  CAQ  CAP     0.00   0.0  0
 J4C  CONST_07  CAT  CAU  CAP  CAQ     0.00   0.0  0
 J4C  CONST_08  CAT  CAS  CAR  CAQ     0.00   0.0  0
 J4C  CONST_09  CAU  CAT  CAS  CAR     0.00   0.0  0
 J4C  CONST_10  CAU  CAP  CAQ  CAR     0.00   0.0  0
 J4C  CONST_11  CAY  CAX  CAW  CAV     0.00   0.0  0
 J4C  CONST_12  CAY  CAZ  CBA  CAV     0.00   0.0  0
 J4C  CONST_13  CAZ  CAY  CAX  CAW     0.00   0.0  0
 J4C  CONST_14  CAZ  CBA  CAV  CAW     0.00   0.0  0
 J4C  CONST_15  CBA  CAV  CAW  CAX     0.00   0.0  0
 J4C  CONST_16  CBA  CAZ  CAY  CAX     0.00   0.0  0
 J4C  CONST_17  N9   C4   C5   N7      0.00   0.0  0
 J4C  CONST_18  N3   C2   N1   C6      0.00   0.0  0
 J4C  CONST_19  N1   C2   N3   C4      0.00   0.0  0
 J4C  CONST_20  NAO  C8   N7   C5    180.00   0.0  0
 J4C  CONST_21  CAN  N7   C5   C6      0.00   0.0  0
 J4C  CONST_22  NAO  C8   N9   C4    180.00   0.0  0
 J4C  CONST_23  CAN  N7   C5   C4    180.00   0.0  0
 J4C  CONST_24  CAX  CAW  CAV  CAA   180.00   0.0  0
 J4C  CONST_25  CAZ  CBA  CAV  CAA   180.00   0.0  0
 J4C  CONST_26  N9   C8   N7   CAN   180.00   0.0  0
 J4C  CONST_27  CBD  CAS  CAR  CAQ   180.00   0.0  0
 J4C  CONST_28  NAO  CAP  CAQ  CAR   180.00   0.0  0
 J4C  CONST_29  NAO  CAP  CAU  CAT   180.00   0.0  0
 J4C  CONST_30  CBD  CAS  CAT  CAU   180.00   0.0  0
 J4C  CONST_31  CL2  CAZ  CBA  CAV   180.00   0.0  0
 J4C  CONST_32  CL1  CAY  CAX  CAW   180.00   0.0  0
 J4C  CONST_33  CL2  CAZ  CAY  CAX   180.00   0.0  0
 J4C  CONST_34  CL1  CAY  CAZ  CBA   180.00   0.0  0
 J4C  CONST_35  O2   C2   N1   C6    180.00   0.0  0
 J4C  CONST_36  O2   C2   N3   C4    180.00   0.0  0
 J4C  CONST_37  N3   C2   N1   CAA   180.00   0.0  0
 J4C  CONST_38  N1   C2   N3   CAH   180.00   0.0  0
 J4C  CONST_39  H19  CAT  CAU  CAP   180.00   0.0  0
 J4C  CONST_40  H18  CAR  CAQ  CAP   180.00   0.0  0
 J4C  CONST_41  H20  CAU  CAP  CAQ   180.00   0.0  0
 J4C  CONST_42  H17  CAQ  CAR  CAS   180.00   0.0  0
 J4C  CONST_43  H22  CAX  CAW  CAV   180.00   0.0  0
 J4C  CONST_44  H23  CBA  CAV  CAW   180.00   0.0  0
 J4C  CONST_45  H21  CAW  CAX  CAY   180.00   0.0  0
 J4C  CONST_46  O2   C2   N1   CAA     0.00   0.0  0
 J4C  CONST_47  O2   C2   N3   CAH     0.00   0.0  0
 J4C  CONST_48  CAS  CBD  N    CA    180.00   0.0  0
 J4C  CONST_49  H1   N    CBD  CAS     0.00   0.0  0
 J4C  CONST_50  OBE  CBD  N    CA      0.00   0.0  0
 J4C  Var_01    CAV  CAA  N1   C2     75.30  30.0  2
 J4C  Var_02    CAU  CAP  NAO  C8     24.81  30.0  2
 J4C  Var_03    N9   C8   NAO  CAP    11.77  30.0  2
 J4C  Var_04    N1   CAA  CAV  CAW  -128.53  30.0  2
 J4C  Var_05    CAT  CAS  CBD  N     -25.62  30.0  2
 J4C  Var_06    H11  CAH  N3   C2    179.57  30.0  3
 J4C  Var_07    H14  CAN  N7   C5   -134.06  30.0  2
 J4C  Var_08    CD   CG   CB   CA   -177.59  30.0  1
 J4C  Var_09    OE1  CD   CG   CB   -165.10  30.0  2

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
 J4C  chir_01  CA  CB  C  N  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
 J4C  plan-1  CAP  0.020
 J4C  plan-1  CAQ  0.020
 J4C  plan-1  CAR  0.020
 J4C  plan-1  CAS  0.020
 J4C  plan-1  CAT  0.020
 J4C  plan-1  CAU  0.020
 J4C  plan-1  CBD  0.020
 J4C  plan-1  NAO  0.020
 J4C  plan-1  H17  0.020
 J4C  plan-1  H18  0.020
 J4C  plan-1  H19  0.020
 J4C  plan-1  H20  0.020
 J4C  plan-2  CA   0.020
 J4C  plan-2  C    0.020
 J4C  plan-2  OXT  0.020
 J4C  plan-2  O    0.020
 J4C  plan-3  CG   0.020
 J4C  plan-3  CD   0.020
 J4C  plan-3  OE1  0.020
 J4C  plan-3  OE2  0.020
 J4C  plan-4  CAV  0.020
 J4C  plan-4  CAW  0.020
 J4C  plan-4  CAX  0.020
 J4C  plan-4  CAY  0.020
 J4C  plan-4  CAZ  0.020
 J4C  plan-4  CBA  0.020
 J4C  plan-4  CL1  0.020
 J4C  plan-4  CL2  0.020
 J4C  plan-4  H21  0.020
 J4C  plan-4  H22  0.020
 J4C  plan-4  H23  0.020
 J4C  plan-4  CAA  0.020
 J4C  plan-5  C2   0.020
 J4C  plan-5  C5   0.020
 J4C  plan-5  C6   0.020
 J4C  plan-5  C4   0.020
 J4C  plan-5  C8   0.020
 J4C  plan-5  N1   0.020
 J4C  plan-5  N3   0.020
 J4C  plan-5  N7   0.020
 J4C  plan-5  N9   0.020
 J4C  plan-5  NAO  0.020
 J4C  plan-5  O2   0.020
 J4C  plan-5  O6   0.020
 J4C  plan-5  CAA  0.020
 J4C  plan-5  CAH  0.020
 J4C  plan-5  CAN  0.020
 J4C  plan-6  N    0.020
 J4C  plan-6  CA   0.020
 J4C  plan-6  CAS  0.020
 J4C  plan-6  CBD  0.020
 J4C  plan-6  OBE  0.020
 J4C  plan-6  H1   0.020

