# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 20:36:58 2022
#   Inital geometry file: a 167 line input string
#   Ligand name: 3-(cyclohex-1-en-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-[(pyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)C2=C(Nc3ccccn3)Nc4n(nc(c5ccccc5)c4C6=CCCCC6)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
 WBG  WBG  3-(cyclohex-1-en-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-[(pyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one  ligand  64  37  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_WBG
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
 WBG  C17   C  CR16  0  -0.361  -7.8607  8.1707  -47.8170
 WBG  C21   C  CR56  0   0.705  -3.0034  5.4578  -44.9564
 WBG  C22   C  CR5   0  -0.259  -3.2790  5.1947  -43.6345
 WBG  C24   C  C1    0  -0.285  -5.1301  6.6447  -42.9888
 WBG  C26   C  CH2   0  -0.444  -7.3093  5.6864  -42.1906
 WBG  C28   C  CH2   0  -0.491  -5.2802  4.2335  -42.3947
 WBG  C02   C  CR6   0   0.543  -1.1289  5.1068  -46.4857
 WBG  C03   C  CR6   0  -0.369  -1.9647  5.6892  -47.4923
 WBG  C04   C  CR6   0   0.006  -1.4277  5.8066  -48.8660
 WBG  C05   C  CR16  0  -0.249  -0.5293  6.8211  -49.2057
 WBG  C06   C  CR16  0  -0.330  -0.0295  6.9360  -50.4881
 WBG  C07   C  CR6   0   0.377  -0.4209  6.0317  -51.4798
 WBG  C08   C  CR16  0  -0.368  -1.3164  5.0148  -51.1590
 WBG  C09   C  CR16  0  -0.258  -1.8043  4.9120  -49.8614
 WBG  C11   C  CH3   0  -0.436  -0.2419  5.3259  -53.7368
 WBG  C12   C  CR6   0   0.677  -3.2451  6.1247  -47.1927
 WBG  C14   C  CR6   0   0.599  -5.3275  7.1865  -48.0361
 WBG  C16   C  CR16  0  -0.019  -7.1617  7.6502  -46.7485
 WBG  C18   C  CR16  0  -0.126  -7.2310  8.1855  -49.0597
 WBG  C19   C  CR16  0  -0.416  -5.9513  7.6897  -49.1831
 WBG  C23   C  C     0   0.009  -4.5722  5.4291  -42.9787
 WBG  C25   C  CH2   0  -0.469  -6.4981  6.9481  -42.4611
 WBG  C27   C  CH2   0  -0.443  -6.4484  4.6336  -41.5042
 WBG  C29   C  CR5   0   0.309  -2.0766  4.5893  -43.1798
 WBG  C30   C  CR6   0   0.042  -1.7675  4.1183  -41.8257
 WBG  C31   C  CR16  0  -0.309  -2.3179  4.7523  -40.7113
 WBG  C32   C  CR16  0  -0.240  -2.0110  4.3175  -39.4305
 WBG  C33   C  CR16  0  -0.260  -1.1511  3.2435  -39.2445
 WBG  C34   C  CR16  0  -0.240  -0.5956  2.6089  -40.3486
 WBG  C35   C  CR16  0  -0.290  -0.9000  3.0429  -41.6296
 WBG  N13   N  NH1   0  -0.782  -4.0389  6.6905  -48.1456
 WBG  N15   N  N     0  -0.534  -5.9243  7.1698  -46.8531
 WBG  N20   N  NR16  0  -0.777  -3.7454  6.0057  -45.9463
 WBG  N36   N  N     0  -0.322  -1.1687  4.4960  -44.1358
 WBG  N37   N  N     0  -0.453  -1.7470  5.0266  -45.2211
 WBG  O10   O  O2    0  -0.465   0.1108  6.2200  -52.7004
 WBG  H171  H  HCR6  0   0.274  -8.8632  8.5513  -47.6860
 WBG  H241  H  H     0   0.238  -4.5686  7.4794  -43.3992
 WBG  H262  H  HCH2  0   0.232  -8.1847  5.9281  -41.5847
 WBG  H261  H  HCH2  0   0.219  -7.6852  5.2830  -43.1361
 WBG  H282  H  HCH2  0   0.241  -5.6312  3.6025  -43.2194
 WBG  H281  H  HCH2  0   0.246  -4.5714  3.6172  -41.8365
 WBG  H051  H  HCR6  0   0.250  -0.2225  7.5355  -48.4518
 WBG  H061  H  HCR6  0   0.262   0.6655  7.7291  -50.7350
 WBG  H081  H  HCR6  0   0.279  -1.6430  4.2953  -51.8972
 WBG  H091  H  HCR6  0   0.257  -2.4955  4.1120  -49.6249
 WBG  H112  H  HCH3  0   0.259   0.2899  5.6578  -54.6250
 WBG  H113  H  HCH3  0   0.229   0.0582  4.2994  -53.5107
 WBG  H111  H  HCH3  0   0.228  -1.3152  5.3417  -53.9431
 WBG  H161  H  HCR6  0   0.281  -7.6005  7.6121  -45.7585
 WBG  H181  H  HCR6  0   0.282  -7.7391  8.5824  -49.9285
 WBG  H191  H  HCR6  0   0.288  -5.4396  7.6866  -50.1367
 WBG  H251  H  HCH2  0   0.235  -6.4055  7.5421  -41.5446
 WBG  H252  H  HCH2  0   0.244  -7.0225  7.5940  -43.1716
 WBG  H271  H  HCH2  0   0.232  -7.0419  3.7522  -41.2532
 WBG  H272  H  HCH2  0   0.220  -6.0663  5.0336  -40.5593
 WBG  H311  H  HCR6  0   0.260  -2.9806  5.5987  -40.8430
 WBG  H321  H  HCR6  0   0.257  -2.4425  4.8223  -38.5759
 WBG  H331  H  HCR6  0   0.257  -0.9146  2.9030  -38.2448
 WBG  H341  H  HCR6  0   0.257   0.0734  1.7691  -40.2119
 WBG  H351  H  HCR6  0   0.250  -0.4712  2.5378  -42.4854
 WBG  H131  H  HNH1  0   0.440  -3.6181  6.7573  -49.0616
 WBG  H201  H  HNR6  0   0.460  -4.6933  6.3619  -45.7756
 WBG  O01   O  O     0  -0.446   0.0063  4.6941  -46.6341

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
 WBG  C11  O10   single    1.413  0.020  1.413
 WBG  O10  C07   single    1.345  0.020  1.345
 WBG  C07  C08   aromatic  1.392  0.020  1.392
 WBG  C07  C06   aromatic  1.398  0.020  1.398
 WBG  C08  C09   aromatic  1.390  0.020  1.390
 WBG  C06  C05   aromatic  1.381  0.020  1.381
 WBG  C09  C04   aromatic  1.390  0.020  1.390
 WBG  C19  C18   aromatic  1.378  0.020  1.378
 WBG  C19  C14   aromatic  1.399  0.020  1.399
 WBG  C18  C17   aromatic  1.393  0.020  1.393
 WBG  C05  C04   aromatic  1.397  0.020  1.397
 WBG  C04  C03   single    1.480  0.020  1.480
 WBG  N13  C14   single    1.385  0.020  1.385
 WBG  N13  C12   single    1.363  0.020  1.363
 WBG  C14  N15   aromatic  1.325  0.020  1.325
 WBG  C17  C16   aromatic  1.379  0.020  1.379
 WBG  C03  C12   double    1.385  0.020  1.385
 WBG  C03  C02   single    1.432  0.020  1.432
 WBG  C12  N20   single    1.348  0.020  1.348
 WBG  N15  C16   aromatic  1.331  0.020  1.331
 WBG  O01  C02   double    1.217  0.020  1.217
 WBG  C02  N37   single    1.410  0.020  1.410
 WBG  N20  C21   single    1.353  0.020  1.353
 WBG  N37  C21   aromatic  1.354  0.020  1.354
 WBG  N37  N36   aromatic  1.339  0.020  1.339
 WBG  C21  C22   aromatic  1.376  0.020  1.376
 WBG  N36  C29   aromatic  1.322  0.020  1.322
 WBG  C22  C29   aromatic  1.421  0.020  1.421
 WBG  C22  C23   single    1.469  0.020  1.469
 WBG  C24  C23   double    1.338  0.020  1.338
 WBG  C24  C25   single    1.497  0.020  1.497
 WBG  C29  C30   single    1.467  0.020  1.467
 WBG  C23  C28   single    1.507  0.020  1.507
 WBG  C25  C26   single    1.524  0.020  1.524
 WBG  C30  C35   aromatic  1.396  0.020  1.396
 WBG  C30  C31   aromatic  1.395  0.020  1.395
 WBG  C28  C27   single    1.522  0.020  1.522
 WBG  C26  C27   single    1.523  0.020  1.523
 WBG  C35  C34   aromatic  1.386  0.020  1.386
 WBG  C31  C32   aromatic  1.387  0.020  1.387
 WBG  C34  C33   aromatic  1.389  0.020  1.389
 WBG  C32  C33   aromatic  1.388  0.020  1.388
 WBG  C17  H171  single    0.930  0.020  1.080
 WBG  C24  H241  single    0.930  0.020  1.080
 WBG  C26  H262  single    0.970  0.020  1.090
 WBG  C26  H261  single    0.970  0.020  1.090
 WBG  C28  H282  single    0.970  0.020  1.090
 WBG  C28  H281  single    0.970  0.020  1.090
 WBG  C05  H051  single    0.930  0.020  1.080
 WBG  C06  H061  single    0.930  0.020  1.080
 WBG  C08  H081  single    0.930  0.020  1.080
 WBG  C09  H091  single    0.930  0.020  1.080
 WBG  C11  H112  single    0.970  0.020  1.090
 WBG  C11  H113  single    0.970  0.020  1.090
 WBG  C11  H111  single    0.970  0.020  1.090
 WBG  C16  H161  single    0.930  0.020  1.080
 WBG  C18  H181  single    0.930  0.020  1.080
 WBG  C19  H191  single    0.930  0.020  1.080
 WBG  C25  H251  single    0.970  0.020  1.090
 WBG  C25  H252  single    0.970  0.020  1.090
 WBG  C27  H271  single    0.970  0.020  1.090
 WBG  C27  H272  single    0.970  0.020  1.090
 WBG  C31  H311  single    0.930  0.020  1.080
 WBG  C32  H321  single    0.930  0.020  1.080
 WBG  C33  H331  single    0.930  0.020  1.080
 WBG  C34  H341  single    0.930  0.020  1.080
 WBG  C35  H351  single    0.930  0.020  1.080
 WBG  N13  H131  single    0.860  0.020  1.020
 WBG  N20  H201  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
 WBG  H171  C17  C18   121.59  3.000
 WBG  H171  C17  C16   120.63  3.000
 WBG  C18   C17  C16   117.78  3.000
 WBG  N37   C21  N20   119.65  3.000
 WBG  N37   C21  C22   108.22  3.000
 WBG  N20   C21  C22   132.11  3.000
 WBG  C29   C22  C23   132.08  3.000
 WBG  C23   C22  C21   125.09  3.000
 WBG  C29   C22  C21   102.67  3.000
 WBG  H241  C24  C25   116.72  3.000
 WBG  H241  C24  C23   119.05  3.000
 WBG  C25   C24  C23   124.23  3.000
 WBG  H261  C26  H262  106.60  3.000
 WBG  H261  C26  C27   109.19  3.000
 WBG  H262  C26  C27   110.86  3.000
 WBG  H261  C26  C25   109.54  3.000
 WBG  H262  C26  C25   110.00  3.000
 WBG  C27   C26  C25   110.57  3.000
 WBG  H281  C28  H282  105.51  3.000
 WBG  H281  C28  C27   110.32  3.000
 WBG  H282  C28  C27   110.22  3.000
 WBG  H281  C28  C23   109.92  3.000
 WBG  H282  C28  C23   108.39  3.000
 WBG  C27   C28  C23   112.25  3.000
 WBG  O01   C02  N37   119.94  3.000
 WBG  N37   C02  C03   113.44  3.000
 WBG  O01   C02  C03   126.62  3.000
 WBG  C12   C03  C04   120.75  3.000
 WBG  C12   C03  C02   121.01  3.000
 WBG  C04   C03  C02   118.23  3.000
 WBG  C09   C04  C05   117.86  3.000
 WBG  C05   C04  C03   121.12  3.000
 WBG  C09   C04  C03   121.02  3.000
 WBG  H051  C05  C06   119.27  3.000
 WBG  H051  C05  C04   119.47  3.000
 WBG  C06   C05  C04   121.26  3.000
 WBG  H061  C06  C07   119.45  3.000
 WBG  H061  C06  C05   120.32  3.000
 WBG  C07   C06  C05   120.23  3.000
 WBG  O10   C07  C08   124.45  3.000
 WBG  C08   C07  C06   119.28  3.000
 WBG  O10   C07  C06   116.27  3.000
 WBG  H081  C08  C09   118.82  3.000
 WBG  H081  C08  C07   121.53  3.000
 WBG  C09   C08  C07   119.65  3.000
 WBG  H091  C09  C08   118.83  3.000
 WBG  H091  C09  C04   119.45  3.000
 WBG  C08   C09  C04   121.71  3.000
 WBG  H111  C11  H113  108.80  3.000
 WBG  H111  C11  H112  108.76  3.000
 WBG  H113  C11  H112  108.75  3.000
 WBG  H111  C11  O10   111.98  3.000
 WBG  H113  C11  O10   111.96  3.000
 WBG  H112  C11  O10   106.49  3.000
 WBG  N20   C12  N13   117.82  3.000
 WBG  N20   C12  C03   121.01  3.000
 WBG  N13   C12  C03   121.16  3.000
 WBG  N15   C14  N13   119.02  3.000
 WBG  N15   C14  C19   122.38  3.000
 WBG  N13   C14  C19   118.60  3.000
 WBG  H161  C16  N15   115.81  3.000
 WBG  H161  C16  C17   121.06  3.000
 WBG  N15   C16  C17   123.12  3.000
 WBG  H181  C18  C19   119.75  3.000
 WBG  H181  C18  C17   120.53  3.000
 WBG  C19   C18  C17   119.72  3.000
 WBG  H191  C19  C18   121.27  3.000
 WBG  H191  C19  C14   120.69  3.000
 WBG  C18   C19  C14   118.04  3.000
 WBG  C28   C23  C24   121.87  3.000
 WBG  C28   C23  C22   117.38  3.000
 WBG  C24   C23  C22   120.59  3.000
 WBG  H252  C25  H251  105.28  3.000
 WBG  H252  C25  C26   110.42  3.000
 WBG  H251  C25  C26   110.19  3.000
 WBG  H252  C25  C24   109.19  3.000
 WBG  H251  C25  C24   109.10  3.000
 WBG  C26   C25  C24   112.40  3.000
 WBG  H272  C27  H271  106.63  3.000
 WBG  H272  C27  C28   109.45  3.000
 WBG  H271  C27  C28   109.85  3.000
 WBG  H272  C27  C26   109.49  3.000
 WBG  H271  C27  C26   110.75  3.000
 WBG  C28   C27  C26   110.59  3.000
 WBG  N36   C29  C30   120.03  3.000
 WBG  C30   C29  C22   127.63  3.000
 WBG  N36   C29  C22   112.33  3.000
 WBG  C35   C30  C31   118.90  3.000
 WBG  C31   C30  C29   120.55  3.000
 WBG  C35   C30  C29   120.54  3.000
 WBG  H311  C31  C32   119.52  3.000
 WBG  H311  C31  C30   119.96  3.000
 WBG  C32   C31  C30   120.51  3.000
 WBG  H321  C32  C33   120.13  3.000
 WBG  H321  C32  C31   119.65  3.000
 WBG  C33   C32  C31   120.22  3.000
 WBG  H331  C33  C34   120.20  3.000
 WBG  H331  C33  C32   120.16  3.000
 WBG  C34   C33  C32   119.64  3.000
 WBG  H341  C34  C35   119.69  3.000
 WBG  H341  C34  C33   120.08  3.000
 WBG  C35   C34  C33   120.23  3.000
 WBG  H351  C35  C34   119.84  3.000
 WBG  H351  C35  C30   119.65  3.000
 WBG  C34   C35  C30   120.50  3.000
 WBG  H131  N13  C14   115.82  3.000
 WBG  H131  N13  C12   114.76  3.000
 WBG  C14   N13  C12   129.43  3.000
 WBG  C16   N15  C14   118.96  3.000
 WBG  H201  N20  C12   117.76  3.000
 WBG  H201  N20  C21   121.67  3.000
 WBG  C12   N20  C21   120.57  3.000
 WBG  N37   N36  C29   105.16  3.000
 WBG  N36   N37  C02   124.06  3.000
 WBG  N36   N37  C21   111.61  3.000
 WBG  C02   N37  C21   124.32  3.000
 WBG  C11   O10  C07   118.57  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
 WBG  CONST_01  C14   C19  C18  C17    0.00   0.0  0
 WBG  CONST_02  C14   N15  C16  C17    0.00   0.0  0
 WBG  CONST_03  C29   N36  N37  C21    0.00   0.0  0
 WBG  CONST_04  N36   C29  C22  C21    0.00   0.0  0
 WBG  CONST_05  C30   C29  C22  C21  180.00   0.0  0
 WBG  CONST_06  N36   N37  C21  C22    0.00   0.0  0
 WBG  CONST_07  N37   N36  C29  C22    0.00   0.0  0
 WBG  CONST_10  C07   C08  C09  C04    0.00   0.0  0
 WBG  CONST_11  C07   C06  C05  C04    0.00   0.0  0
 WBG  CONST_12  C08   C07  C06  C05    0.00   0.0  0
 WBG  CONST_13  C08   C09  C04  C05    0.00   0.0  0
 WBG  CONST_14  C09   C08  C07  C06    0.00   0.0  0
 WBG  CONST_15  C09   C04  C05  C06    0.00   0.0  0
 WBG  CONST_16  C19   C18  C17  C16    0.00   0.0  0
 WBG  CONST_17  C19   C14  N15  C16    0.00   0.0  0
 WBG  CONST_18  N15   C14  C19  C18    0.00   0.0  0
 WBG  CONST_19  N15   C16  C17  C18    0.00   0.0  0
 WBG  CONST_20  N37   C21  C22  C29    0.00   0.0  0
 WBG  CONST_21  C34   C35  C30  C29  180.00   0.0  0
 WBG  CONST_22  C32   C31  C30  C29  180.00   0.0  0
 WBG  CONST_23  N37   N36  C29  C30  180.00   0.0  0
 WBG  CONST_24  C33   C34  C35  C30    0.00   0.0  0
 WBG  CONST_25  C33   C32  C31  C30    0.00   0.0  0
 WBG  CONST_27  C34   C35  C30  C31    0.00   0.0  0
 WBG  CONST_28  C34   C33  C32  C31    0.00   0.0  0
 WBG  CONST_29  C35   C30  C31  C32    0.00   0.0  0
 WBG  CONST_30  C35   C34  C33  C32    0.00   0.0  0
 WBG  CONST_32  C08   C09  C04  C03  180.00   0.0  0
 WBG  CONST_33  C06   C05  C04  C03  180.00   0.0  0
 WBG  CONST_34  N20   C21  C22  C23    0.00   0.0  0
 WBG  CONST_35  N37   C21  C22  C23  180.00   0.0  0
 WBG  CONST_36  N36   C29  C22  C23  180.00   0.0  0
 WBG  CONST_37  C30   C29  C22  C23    0.00   0.0  0
 WBG  CONST_38  C03   C12  N20  C21    0.00   0.0  0
 WBG  CONST_39  O10   C07  C06  C05  180.00   0.0  0
 WBG  CONST_40  O10   C07  C08  C09  180.00   0.0  0
 WBG  CONST_41  N13   C14  N15  C16  180.00   0.0  0
 WBG  CONST_42  N13   C14  C19  C18  180.00   0.0  0
 WBG  CONST_43  C14   N13  C12  C03  180.00   0.0  0
 WBG  CONST_44  C19   C14  N13  C12  180.00   0.0  0
 WBG  CONST_45  N15   C14  N13  C12    0.00   0.0  0
 WBG  CONST_46  N20   C12  N13  C14    0.00   0.0  0
 WBG  CONST_47  N13   C12  N20  C21  180.00   0.0  0
 WBG  CONST_48  H191  C19  C18  C17  180.00   0.0  0
 WBG  CONST_49  H091  C09  C04  C03    0.00   0.0  0
 WBG  CONST_50  H051  C05  C04  C03    0.00   0.0  0
 WBG  CONST_51  H081  C08  C09  C04  180.00   0.0  0
 WBG  CONST_52  H061  C06  C05  C04  180.00   0.0  0
 WBG  CONST_53  H181  C18  C19  C14  180.00   0.0  0
 WBG  CONST_54  H161  C16  N15  C14  180.00   0.0  0
 WBG  CONST_55  H171  C17  C18  C19  180.00   0.0  0
 WBG  CONST_56  H351  C35  C30  C29    0.00   0.0  0
 WBG  CONST_57  H311  C31  C30  C29    0.00   0.0  0
 WBG  CONST_58  H341  C34  C35  C30  180.00   0.0  0
 WBG  CONST_59  H321  C32  C31  C30  180.00   0.0  0
 WBG  CONST_60  H331  C33  C32  C31  180.00   0.0  0
 WBG  CONST_61  H201  N20  C12  C03  180.00   0.0  0
 WBG  CONST_62  H131  N13  C14  C19    0.00   0.0  0
 WBG  Var_01    C24   C23  C22  C21  -56.38  30.0  2
 WBG  Var_02    C25   C24  C23  C22  174.01  30.0  1
 WBG  Var_03    C27   C28  C23  C22  168.23  30.0  1
 WBG  Var_04    C27   C26  C25  C24   43.16  30.0  1
 WBG  Var_05    C23   C24  C25  C26  -12.56  30.0  1
 WBG  Var_06    C23   C28  C27  C26   47.03  30.0  1
 WBG  Var_07    C25   C26  C27  C28  -61.50  30.0  1
 WBG  Var_08    C09   C04  C03  C02  101.91  30.0  2
 WBG  Var_09    H112  C11  O10  C07  179.84  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
 WBG  plan-1  C03   0.020
 WBG  plan-1  C04   0.020
 WBG  plan-1  C05   0.020
 WBG  plan-1  C06   0.020
 WBG  plan-1  C07   0.020
 WBG  plan-1  C08   0.020
 WBG  plan-1  C09   0.020
 WBG  plan-1  O10   0.020
 WBG  plan-1  H051  0.020
 WBG  plan-1  H061  0.020
 WBG  plan-1  H081  0.020
 WBG  plan-1  H091  0.020
 WBG  plan-2  C17   0.020
 WBG  plan-2  C14   0.020
 WBG  plan-2  C16   0.020
 WBG  plan-2  C18   0.020
 WBG  plan-2  C19   0.020
 WBG  plan-2  N13   0.020
 WBG  plan-2  N15   0.020
 WBG  plan-2  H171  0.020
 WBG  plan-2  H161  0.020
 WBG  plan-2  H181  0.020
 WBG  plan-2  H191  0.020
 WBG  plan-3  C29   0.020
 WBG  plan-3  C30   0.020
 WBG  plan-3  C31   0.020
 WBG  plan-3  C32   0.020
 WBG  plan-3  C33   0.020
 WBG  plan-3  C34   0.020
 WBG  plan-3  C35   0.020
 WBG  plan-3  H311  0.020
 WBG  plan-3  H321  0.020
 WBG  plan-3  H331  0.020
 WBG  plan-3  H341  0.020
 WBG  plan-3  H351  0.020
 WBG  plan-4  C21   0.020
 WBG  plan-4  C22   0.020
 WBG  plan-4  C02   0.020
 WBG  plan-4  C03   0.020
 WBG  plan-4  C04   0.020
 WBG  plan-4  C12   0.020
 WBG  plan-4  C14   0.020
 WBG  plan-4  C23   0.020
 WBG  plan-4  C29   0.020
 WBG  plan-4  C30   0.020
 WBG  plan-4  N13   0.020
 WBG  plan-4  N20   0.020
 WBG  plan-4  N36   0.020
 WBG  plan-4  N37   0.020
 WBG  plan-4  H131  0.020
 WBG  plan-4  H201  0.020
 WBG  plan-4  O01   0.020

