# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 30 01:55:24 2022
#   Inital geometry file: a 162 line input string
#   Ligand name: (2R,5R,7R,8R,10R,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-16-hydroxy-14-[(pyrimidin-4-yl)amino]-2,10-disulfanyldecahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P@](S)(=O)O[C@H]5C[C@@H](C[C@@H]5CO[P@](S)(=O)O[C@@H]3[C@@H]4O)Nc6ccncn6
#
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
 X5J  X5J  (2R,5R,7R,8R,10R,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-16-hydroxy-14-[(pyrimidin-4-yl)amino]-2,10-disulfanyldecahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione  ligand  67  41  .  2022-03-30  2022-03-30
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_X5J
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
 X5J  C4   C  CR15  0   0.082  41.6576   7.6650  19.2784
 X5J  C5   C  CR56  0  -0.096  40.5174   9.2572  18.4778
 X5J  C6   C  CR6   0   0.552  45.0169   9.3024  16.7340
 X5J  C7   C  CR56  0   0.528  39.7322   8.1302  18.3323
 X5J  C8   C  CR6   0   0.506  40.0116  10.5064  18.0164
 X5J  C10  C  CH2   0  -0.472  45.8593   5.8043  15.7721
 X5J  C13  C  CH2   0  -0.199  41.9925   3.7366  20.9773
 X5J  C15  C  CH1   0  -0.118  46.1005   7.0924  16.5693
 X5J  C17  C  CH1   0  -0.022  40.6646   3.9118  20.2636
 X5J  C20  C  CH1   0   0.224  40.0788   5.7332  18.9307
 X5J  C1   C  CR16  0  -0.390  43.8780  10.1224  16.5842
 X5J  C2   C  CR16  0  -0.042  44.0162  11.4380  16.9330
 X5J  C3   C  CR16  0   0.053  46.1628  11.1066  17.4956
 X5J  C9   C  CR6   0   0.692  38.0272   9.1781  17.3929
 X5J  C11  C  CH2   0  -0.460  46.2202   6.5804  18.0066
 X5J  C12  C  CH2   0  -0.214  43.7662   4.3910  16.2246
 X5J  C14  C  CH1   0  -0.296  45.1276   4.8298  16.7239
 X5J  C16  C  CH1   0   0.053  45.0994   5.5578  18.0812
 X5J  C18  C  CH1   0  -0.053  40.9375   4.7749  18.1068
 X5J  C19  C  CH1   0  -0.040  40.6567   3.4497  18.7949
 X5J  N21  N  N     0  -0.437  45.1636  11.9614  17.3925
 X5J  N22  N  N     0  -0.472  46.1586   9.8154  17.2025
 X5J  N23  N  N     0  -0.438  41.7121   8.9428  19.0749
 X5J  N24  N  N     0  -0.515  38.5048   8.0311  17.8105
 X5J  N25  N  NR5   0  -0.552  40.4742   7.1090  18.8446
 X5J  N26  N  NR16  0  -0.728  38.7270  10.3477  17.4773
 X5J  N27  N  NH2   0  -0.831  36.7887   9.2380  16.8857
 X5J  N28  N  NH1   0  -0.673  44.9850   8.0033  16.4005
 X5J  O29  O  O     0  -0.465  40.5390  11.6053  18.0420
 X5J  O32  O  O2    0  -0.591  42.9585   5.5684  16.0711
 X5J  O33  O  O2    0  -0.589  43.0818   4.0140  20.0909
 X5J  O34  O  O2    0  -0.489  40.2626   5.2838  20.2456
 X5J  O35  O  O2    0  -0.584  45.2727   4.6209  19.1595
 X5J  O36  O  O2    0  -0.581  40.6261   4.7519  16.7268
 X5J  O37  O  OH1   0  -0.658  39.3924   3.0204  18.3760
 X5J  P38  P  P     0   1.272  41.4196   5.6581  15.6619
 X5J  P39  P  P     0   1.263  44.4404   4.7423  20.5127
 X5J  S40  S  S2    0  -0.342  41.1061   4.6311  13.8923
 X5J  S41  S  S2    0  -0.347  45.3348   3.3379  21.7539
 X5J  H1   H  HCR5  0   0.292  42.4247   7.0770  19.7596
 X5J  H2   H  HCH2  0   0.263  45.3195   5.9898  14.8421
 X5J  H3   H  HCH2  0   0.272  46.8246   5.3846  15.4922
 X5J  H4   H  HCH2  0   0.268  42.0224   4.3743  21.8640
 X5J  H5   H  HCH2  0   0.262  42.0805   2.6984  21.3016
 X5J  H6   H  HCH1  0   0.269  47.0114   7.5965  16.2486
 X5J  H7   H  HCH1  0   0.281  39.9296   3.3425  20.8424
 X5J  H8   H  HCH1  0   0.273  39.0310   5.6857  18.6153
 X5J  H9   H  HCR6  0   0.267  42.9392   9.7254  16.2220
 X5J  H10  H  HCR6  0   0.264  43.1717  12.1128  16.8506
 X5J  H11  H  HCR6  0   0.247  47.1034  11.5017  17.8682
 X5J  H12  H  HCH2  0   0.251  47.1868   6.0852  18.1355
 X5J  H13  H  HCH2  0   0.262  46.1346   7.3660  18.7568
 X5J  H14  H  HCH2  0   0.264  43.3011   3.6925  16.9253
 X5J  H15  H  HCH2  0   0.272  43.8584   3.8884  15.2588
 X5J  H16  H  HCH1  0   0.287  45.7175   3.9158  16.8334
 X5J  H17  H  HCH1  0   0.257  44.1512   6.0894  18.1997
 X5J  H18  H  HCH1  0   0.291  41.9847   5.0303  18.2650
 X5J  H19  H  HCH1  0   0.276  41.4309   2.7012  18.5930
 X5J  H20  H  HNR6  0   0.424  38.2936  11.1967  17.1359
 X5J  H21  H  HNH2  0   0.412  36.3183   8.3693  16.6956
 X5J  H22  H  HNH2  0   0.415  36.4624  10.0478  16.3856
 X5J  H23  H  HNH1  0   0.404  44.1047   7.6291  16.0829
 X5J  H24  H  HOH1  0   0.463  39.1915   2.1800  18.8003
 X5J  H25  H  HSH1  0   0.270  41.3756   3.3974  14.3444
 X5J  H26  H  HSH1  0   0.272  46.1139   4.2188  22.3961
 X5J  O30  O  O     0  -0.644  41.0099   7.0675  15.5277
 X5J  O31  O  O     0  -0.663  44.3070   6.0968  21.0896

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
 X5J  S40  P38  single    2.070  0.020  2.070
 X5J  O30  P38  double    1.474  0.020  1.474
 X5J  P38  O32  single    1.595  0.020  1.595
 X5J  P38  O36  single    1.608  0.020  1.608
 X5J  C10  C15  single    1.534  0.020  1.534
 X5J  C10  C14  single    1.546  0.020  1.546
 X5J  O32  C12  single    1.436  0.020  1.436
 X5J  C12  C14  single    1.515  0.020  1.515
 X5J  N28  C15  single    1.450  0.020  1.450
 X5J  N28  C6   single    1.342  0.020  1.342
 X5J  C1   C6   aromatic  1.411  0.020  1.411
 X5J  C1   C2   aromatic  1.368  0.020  1.368
 X5J  C15  C11  single    1.530  0.020  1.530
 X5J  C6   N22  aromatic  1.337  0.020  1.337
 X5J  O36  C18  single    1.415  0.020  1.415
 X5J  C14  C16  single    1.540  0.020  1.540
 X5J  C2   N21  aromatic  1.342  0.020  1.342
 X5J  N27  C9   single    1.340  0.020  1.340
 X5J  N22  C3   aromatic  1.324  0.020  1.324
 X5J  N21  C3   aromatic  1.319  0.020  1.319
 X5J  C9   N26  single    1.366  0.020  1.366
 X5J  C9   N24  double    1.311  0.020  1.311
 X5J  N26  C8   single    1.402  0.020  1.402
 X5J  N24  C7   single    1.337  0.020  1.337
 X5J  C16  C11  single    1.519  0.020  1.519
 X5J  C16  O35  single    1.439  0.020  1.439
 X5J  C18  C19  single    1.519  0.020  1.519
 X5J  C18  C20  single    1.528  0.020  1.528
 X5J  O37  C19  single    1.399  0.020  1.399
 X5J  C8   O29  double    1.219  0.020  1.219
 X5J  C8   C5   single    1.425  0.020  1.425
 X5J  C7   C5   aromatic  1.381  0.020  1.381
 X5J  C7   N25  aromatic  1.362  0.020  1.362
 X5J  C19  C17  single    1.540  0.020  1.540
 X5J  C5   N23  aromatic  1.372  0.020  1.372
 X5J  C20  N25  single    1.434  0.020  1.434
 X5J  C20  O34  single    1.402  0.020  1.402
 X5J  N25  C4   aromatic  1.378  0.020  1.378
 X5J  O35  P39  single    1.593  0.020  1.593
 X5J  N23  C4   aromatic  1.295  0.020  1.295
 X5J  C17  O34  single    1.430  0.020  1.430
 X5J  C17  C13  single    1.518  0.020  1.518
 X5J  P39  O33  single    1.598  0.020  1.598
 X5J  P39  O31  double    1.478  0.020  1.478
 X5J  P39  S41  single    2.077  0.020  2.077
 X5J  O33  C13  single    1.432  0.020  1.432
 X5J  C4   H1   single    0.930  0.020  1.080
 X5J  C10  H2   single    0.970  0.020  1.090
 X5J  C10  H3   single    0.970  0.020  1.090
 X5J  C13  H4   single    0.970  0.020  1.090
 X5J  C13  H5   single    0.970  0.020  1.090
 X5J  C15  H6   single    0.970  0.020  1.090
 X5J  C17  H7   single    0.970  0.020  1.090
 X5J  C20  H8   single    0.970  0.020  1.090
 X5J  C1   H9   single    0.930  0.020  1.080
 X5J  C2   H10  single    0.930  0.020  1.080
 X5J  C3   H11  single    0.930  0.020  1.080
 X5J  C11  H12  single    0.970  0.020  1.090
 X5J  C11  H13  single    0.970  0.020  1.090
 X5J  C12  H14  single    0.970  0.020  1.090
 X5J  C12  H15  single    0.970  0.020  1.090
 X5J  C14  H16  single    0.970  0.020  1.090
 X5J  C16  H17  single    0.970  0.020  1.090
 X5J  C18  H18  single    0.970  0.020  1.090
 X5J  C19  H19  single    0.970  0.020  1.090
 X5J  N26  H20  single    0.860  0.020  1.020
 X5J  N27  H21  single    0.890  0.020  1.040
 X5J  N27  H22  single    0.890  0.020  1.040
 X5J  N28  H23  single    0.860  0.020  1.020
 X5J  O37  H24  single    0.850  0.020  0.980
 X5J  S40  H25  single    1.200  0.020  1.300
 X5J  S41  H26  single    1.200  0.020  1.300

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
 X5J  H1   C4   N25  122.07  3.000
 X5J  H1   C4   N23  125.27  3.000
 X5J  N25  C4   N23  112.63  3.000
 X5J  N23  C5   C8   130.62  3.000
 X5J  N23  C5   C7   110.72  3.000
 X5J  C8   C5   C7   118.66  3.000
 X5J  N28  C6   N22  118.63  3.000
 X5J  N22  C6   C1   120.23  3.000
 X5J  N28  C6   C1   121.14  3.000
 X5J  N25  C7   N24  126.23  3.000
 X5J  N25  C7   C5   105.21  3.000
 X5J  N24  C7   C5   128.55  3.000
 X5J  O29  C8   N26  120.42  3.000
 X5J  O29  C8   C5   129.05  3.000
 X5J  N26  C8   C5   110.52  3.000
 X5J  H3   C10  H2   106.55  3.000
 X5J  H3   C10  C14  109.56  3.000
 X5J  H2   C10  C14  113.43  3.000
 X5J  H3   C10  C15  108.54  3.000
 X5J  H2   C10  C15  112.21  3.000
 X5J  C14  C10  C15  106.48  3.000
 X5J  H5   C13  H4   108.17  3.000
 X5J  H5   C13  O33  107.88  3.000
 X5J  H4   C13  O33  111.63  3.000
 X5J  H5   C13  C17  108.67  3.000
 X5J  H4   C13  C17  109.77  3.000
 X5J  O33  C13  C17  110.63  3.000
 X5J  H6   C15  N28  108.57  3.000
 X5J  H6   C15  C11  111.46  3.000
 X5J  N28  C15  C11  112.31  3.000
 X5J  H6   C15  C10  111.53  3.000
 X5J  C11  C15  C10  102.67  3.000
 X5J  N28  C15  C10  110.25  3.000
 X5J  H7   C17  O34  108.47  3.000
 X5J  H7   C17  C19  110.16  3.000
 X5J  O34  C17  C19  105.93  3.000
 X5J  H7   C17  C13  106.19  3.000
 X5J  O34  C17  C13  111.27  3.000
 X5J  C19  C17  C13  114.74  3.000
 X5J  H8   C20  O34  112.44  3.000
 X5J  H8   C20  N25  106.74  3.000
 X5J  O34  C20  N25  109.14  3.000
 X5J  H8   C20  C18  110.80  3.000
 X5J  O34  C20  C18  103.36  3.000
 X5J  N25  C20  C18  114.48  3.000
 X5J  H9   C1   C2   121.73  3.000
 X5J  H9   C1   C6   121.51  3.000
 X5J  C2   C1   C6   116.76  3.000
 X5J  H10  C2   N21  116.69  3.000
 X5J  H10  C2   C1   120.04  3.000
 X5J  N21  C2   C1   123.27  3.000
 X5J  H11  C3   N22  115.68  3.000
 X5J  H11  C3   N21  116.55  3.000
 X5J  N22  C3   N21  127.76  3.000
 X5J  N27  C9   N26  117.31  3.000
 X5J  N26  C9   N24  122.89  3.000
 X5J  N27  C9   N24  119.78  3.000
 X5J  H13  C11  H12  108.34  3.000
 X5J  H13  C11  C16  113.18  3.000
 X5J  H12  C11  C16  109.97  3.000
 X5J  H13  C11  C15  113.52  3.000
 X5J  H12  C11  C15  109.35  3.000
 X5J  C16  C11  C15  102.33  3.000
 X5J  H15  C12  H14  107.96  3.000
 X5J  H15  C12  O32  109.27  3.000
 X5J  H14  C12  O32  110.67  3.000
 X5J  H15  C12  C14  110.41  3.000
 X5J  H14  C12  C14  110.86  3.000
 X5J  O32  C12  C14  107.65  3.000
 X5J  H16  C14  C16  108.46  3.000
 X5J  H16  C14  C12  106.00  3.000
 X5J  C16  C14  C12  114.26  3.000
 X5J  H16  C14  C10  109.46  3.000
 X5J  C16  C14  C10  104.66  3.000
 X5J  C12  C14  C10  113.89  3.000
 X5J  H17  C16  O35  109.86  3.000
 X5J  H17  C16  C14  109.95  3.000
 X5J  O35  C16  C14  110.51  3.000
 X5J  H17  C16  C11  108.54  3.000
 X5J  O35  C16  C11  112.72  3.000
 X5J  C14  C16  C11  105.15  3.000
 X5J  H18  C18  O36  110.92  3.000
 X5J  H18  C18  C19  108.44  3.000
 X5J  O36  C18  C19  112.76  3.000
 X5J  H18  C18  C20  108.35  3.000
 X5J  C19  C18  C20  101.47  3.000
 X5J  O36  C18  C20  114.36  3.000
 X5J  H19  C19  O37  111.94  3.000
 X5J  H19  C19  C18  112.44  3.000
 X5J  O37  C19  C18  107.39  3.000
 X5J  H19  C19  C17  112.16  3.000
 X5J  O37  C19  C17  112.48  3.000
 X5J  C18  C19  C17   99.75  3.000
 X5J  C3   N21  C2   114.93  3.000
 X5J  C3   N22  C6   117.04  3.000
 X5J  C5   N23  C4   104.94  3.000
 X5J  C9   N24  C7   113.20  3.000
 X5J  C20  N25  C7   126.27  3.000
 X5J  C20  N25  C4   127.24  3.000
 X5J  C7   N25  C4   106.49  3.000
 X5J  H20  N26  C9   118.55  3.000
 X5J  H20  N26  C8   115.28  3.000
 X5J  C9   N26  C8   126.17  3.000
 X5J  H22  N27  H21  116.71  3.000
 X5J  H22  N27  C9   121.60  3.000
 X5J  H21  N27  C9   117.71  3.000
 X5J  H23  N28  C15  118.38  3.000
 X5J  H23  N28  C6   117.30  3.000
 X5J  C15  N28  C6   124.13  3.000
 X5J  P38  O32  C12  128.04  3.000
 X5J  P39  O33  C13  124.88  3.000
 X5J  C20  O34  C17  110.88  3.000
 X5J  P39  O35  C16  121.60  3.000
 X5J  P38  O36  C18  121.89  3.000
 X5J  H24  O37  C19  108.93  3.000
 X5J  S40  P38  O36  102.23  3.000
 X5J  O36  P38  O32  105.94  3.000
 X5J  S40  P38  O32  109.73  3.000
 X5J  O36  P38  O30  117.52  3.000
 X5J  O32  P38  O30  110.20  3.000
 X5J  S40  P38  O30  110.76  3.000
 X5J  S41  P39  O35  103.36  3.000
 X5J  S41  P39  O33  102.45  3.000
 X5J  O35  P39  O33  100.67  3.000
 X5J  S41  P39  O31  115.16  3.000
 X5J  O33  P39  O31  116.35  3.000
 X5J  O35  P39  O31  116.64  3.000
 X5J  H25  S40  P38   97.92  3.000
 X5J  H26  S41  P39   95.29  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
 X5J  CONST_01  C5   C7   N25  C4     0.00   0.0  0
 X5J  CONST_02  C7   C5   N23  C4     0.00   0.0  0
 X5J  CONST_03  N25  C4   N23  C5     0.00   0.0  0
 X5J  CONST_04  N21  C2   C1   C6     0.00   0.0  0
 X5J  CONST_05  N21  C3   N22  C6     0.00   0.0  0
 X5J  CONST_06  N23  C4   N25  C7     0.00   0.0  0
 X5J  CONST_07  C3   N22  C6   C1     0.00   0.0  0
 X5J  CONST_08  C3   N21  C2   C1     0.00   0.0  0
 X5J  CONST_09  N22  C6   C1   C2     0.00   0.0  0
 X5J  CONST_10  N22  C3   N21  C2     0.00   0.0  0
 X5J  CONST_11  N25  C7   C5   N23    0.00   0.0  0
 X5J  CONST_12  C20  N25  C7   C5   180.00   0.0  0
 X5J  CONST_13  N24  C7   N25  C20    0.00   0.0  0
 X5J  CONST_14  N23  C4   N25  C20  180.00   0.0  0
 X5J  CONST_15  C9   N26  C8   C5     0.00   0.0  0
 X5J  CONST_16  N26  C9   N24  C7     0.00   0.0  0
 X5J  CONST_17  N24  C9   N26  C8     0.00   0.0  0
 X5J  CONST_18  N28  C6   C1   C2   180.00   0.0  0
 X5J  CONST_19  N28  C6   N22  C3   180.00   0.0  0
 X5J  CONST_20  C1   C6   N28  C15  180.00   0.0  0
 X5J  CONST_21  N22  C6   N28  C15    0.00   0.0  0
 X5J  CONST_22  N27  C9   N24  C7   180.00   0.0  0
 X5J  CONST_23  N27  C9   N26  C8   180.00   0.0  0
 X5J  CONST_24  O29  C8   N26  C9   180.00   0.0  0
 X5J  CONST_25  H1   C4   N23  C5   180.00   0.0  0
 X5J  CONST_26  H10  C2   C1   C6   180.00   0.0  0
 X5J  CONST_27  H11  C3   N22  C6   180.00   0.0  0
 X5J  CONST_28  H9   C1   C2   N21  180.00   0.0  0
 X5J  CONST_29  H20  N26  C8   C5   180.00   0.0  0
 X5J  CONST_30  H23  N28  C6   C1     0.00   0.0  0
 X5J  CONST_31  H21  N27  C9   N24    0.00   0.0  0
 X5J  CONST_32  H22  N27  C9   N24  180.00   0.0  0
 X5J  Var_01    O35  P39  O33  C13  174.67  30.0  1
 X5J  Var_02    O36  P38  O32  C12   55.91  30.0  1
 X5J  Var_03    O33  P39  O35  C16   83.11  30.0  1
 X5J  Var_04    O32  P38  O36  C18   42.00  30.0  1
 X5J  Var_05    H14  C12  O32  P38  -54.52  30.0  1
 X5J  Var_06    H4   C13  O33  P39   20.53  30.0  1

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
 X5J  chir_01  C15  C10  N28  C11  negativ
 X5J  chir_02  C17  C19  O34  C13  positiv
 X5J  chir_03  C20  O34  N25  C18  negativ
 X5J  chir_04  C14  C10  C12  C16  positiv
 X5J  chir_05  C16  O35  C14  C11  positiv
 X5J  chir_06  C18  O36  C19  C20  positiv
 X5J  chir_07  C19  O37  C17  C18  positiv
 X5J  chir_08  P38  O30  O32  O36  both
 X5J  chir_09  P39  O33  O31  S41  both

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
 X5J  plan-1  C6   0.020
 X5J  plan-1  C15  0.020
 X5J  plan-1  N28  0.020
 X5J  plan-1  H23  0.020
 X5J  plan-2  C6   0.020
 X5J  plan-2  C1   0.020
 X5J  plan-2  C2   0.020
 X5J  plan-2  C3   0.020
 X5J  plan-2  N21  0.020
 X5J  plan-2  N22  0.020
 X5J  plan-2  N28  0.020
 X5J  plan-2  H9   0.020
 X5J  plan-2  H10  0.020
 X5J  plan-2  H11  0.020
 X5J  plan-3  C4   0.020
 X5J  plan-3  C5   0.020
 X5J  plan-3  C7   0.020
 X5J  plan-3  C8   0.020
 X5J  plan-3  C20  0.020
 X5J  plan-3  C9   0.020
 X5J  plan-3  N23  0.020
 X5J  plan-3  N24  0.020
 X5J  plan-3  N25  0.020
 X5J  plan-3  N26  0.020
 X5J  plan-3  N27  0.020
 X5J  plan-3  O29  0.020
 X5J  plan-3  H1   0.020
 X5J  plan-3  H20  0.020
 X5J  plan-3  H21  0.020
 X5J  plan-3  H22  0.020

