# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 04:15:14 2020
#   Inital geometry file: a 143 line input string
#   Ligand name: 3-(5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-(2-{[2-(hydroxymethyl)phenyl]sulfanyl}benzyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(O)c2nn(nc2n1)c3cccc(c3)C(=O)NCc4ccccc4Sc5ccccc5CO
#
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
 PSB  PSB  3-(5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-(2-{[2-(hydroxymethyl)phenyl]sulfanyl}benzyl)benzamide  ligand  57  36  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PSB
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
 PSB  N1    N  NH2   0  -0.811  -2.5416  -1.3730   8.0973
 PSB  C2    C  CR6   0   0.565  -1.6550  -0.7883   7.2831
 PSB  N3    N  N     0  -0.504  -0.7806   0.0566   7.9164
 PSB  C4    C  CR6   0   0.501   0.1300   0.6673   7.2263
 PSB  O5    O  OH1   0  -0.572   0.9851   1.4882   7.7907
 PSB  C6    C  CR56  0   0.021   0.2005   0.4419   5.8286
 PSB  N7    N  N     0  -0.245   0.9832   0.8896   4.8549
 PSB  N8    N  NR5   0  -0.240   0.5112   0.2884   3.8010
 PSB  N9    N  N     0  -0.312  -0.5189  -0.5238   3.9815
 PSB  C10   C  CR56  0   0.372  -0.7453  -0.4461   5.2890
 PSB  N11   N  N     0  -0.499  -1.6908  -1.0779   5.9956
 PSB  C12   C  CR6   0   0.431   1.0746   0.4892   2.5203
 PSB  C13   C  CR16  0  -0.303   2.0696   1.4455   2.3501
 PSB  C14   C  CR16  0  -0.230   2.6132   1.6306   1.0912
 PSB  C15   C  CR16  0  -0.295   2.1831   0.8679   0.0146
 PSB  C16   C  CR6   0  -0.018   1.1899  -0.0892   0.1970
 PSB  C17   C  CR16  0  -0.337   0.6207  -0.2679   1.4523
 PSB  C18   C  C     0   0.562   0.6587  -0.9154  -0.9324
 PSB  O19   O  O     0  -0.479  -0.5057  -1.2862  -0.9459
 PSB  N20   N  NH1   0  -0.634   1.5448  -1.2082  -1.8964
 PSB  C21   C  CH2   0  -0.365   1.1929  -1.8374  -3.1487
 PSB  C22   C  CR6   0   0.155   1.8213  -1.1050  -4.3053
 PSB  C23   C  CR16  0  -0.301   2.8347  -1.7152  -5.0338
 PSB  C24   C  CR16  0  -0.235   3.4623  -1.0597  -6.0863
 PSB  C25   C  CR16  0  -0.258   3.0791   0.2276  -6.4256
 PSB  C26   C  CR16  0  -0.214   2.0583   0.8490  -5.7177
 PSB  C27   C  CR6   0  -0.213   1.4302   0.1904  -4.6678
 PSB  S28   S  S2    0   0.068   0.1672   1.0574  -3.7770
 PSB  C29   C  CR6   0  -0.151  -1.3282   0.2868  -4.3456
 PSB  C30   C  CR16  0  -0.225  -1.3646  -0.5192  -5.4778
 PSB  C31   C  CR16  0  -0.262  -2.5601  -1.0893  -5.8912
 PSB  C32   C  CR16  0  -0.250  -3.7247  -0.8424  -5.1825
 PSB  C33   C  CR16  0  -0.305  -3.6887  -0.0273  -4.0586
 PSB  C34   C  CR6   0   0.057  -2.5002   0.5446  -3.6196
 PSB  C35   C  CH2   0  -0.203  -2.4508   1.4129  -2.3917
 PSB  O36   O  OH1   0  -0.665  -3.7385   1.5723  -1.8579
 PSB  HN11  H  HNH2  0   0.405  -2.5998  -1.0984   9.0614
 PSB  HN12  H  HNH2  0   0.404  -3.2820  -1.9342   7.7145
 PSB  HO5   H  HOH1  0   0.491   0.8081   1.5425   8.7421
 PSB  H13   H  HCR6  0   0.295   2.4114   2.0429   3.1829
 PSB  H14   H  HCR6  0   0.278   3.3759   2.3837   0.9496
 PSB  H15   H  HCR6  0   0.267   2.6095   1.0485  -0.9638
 PSB  H17   H  HCR6  0   0.291  -0.1625  -0.9989   1.5915
 PSB  H20   H  HNH1  0   0.406   2.5163  -0.9837  -1.7544
 PSB  H211  H  HCH2  0   0.277   0.1064  -1.8499  -3.2322
 PSB  H212  H  HCH2  0   0.272   1.5233  -2.8787  -3.1579
 PSB  H23   H  HCR6  0   0.264   3.1431  -2.7193  -4.7687
 PSB  H24   H  HCR6  0   0.266   4.2513  -1.5571  -6.6346
 PSB  H25   H  HCR6  0   0.267   3.5631   0.7489  -7.2405
 PSB  H26   H  HCR6  0   0.274   1.7421   1.8487  -5.9851
 PSB  H30   H  HCR6  0   0.262  -0.4613  -0.7079  -6.0426
 PSB  H31   H  HCR6  0   0.257  -2.5735  -1.7199  -6.7706
 PSB  H32   H  HCR6  0   0.254  -4.6618  -1.2813  -5.4991
 PSB  H33   H  HCR6  0   0.258  -4.6033   0.1586  -3.5134
 PSB  H351  H  HCH2  0   0.214  -2.0068   2.3845  -2.6551
 PSB  H352  H  HCH2  0   0.231  -1.7692   0.9461  -1.6683
 PSB  H36   H  HOH1  0   0.464  -3.6612   2.0759  -1.0429

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
 PSB  N1   C2    single    1.338  0.020  1.338
 PSB  N1   HN11  single    0.860  0.020  1.020
 PSB  N1   HN12  single    0.860  0.020  1.020
 PSB  C2   N3    aromatic  1.371  0.020  1.371
 PSB  C2   N11   aromatic  1.320  0.020  1.320
 PSB  N3   C4    aromatic  1.296  0.020  1.296
 PSB  C4   O5    single    1.313  0.020  1.313
 PSB  C4   C6    aromatic  1.418  0.020  1.418
 PSB  O5   HO5   single    0.850  0.020  0.980
 PSB  C6   N7    aromatic  1.327  0.020  1.327
 PSB  C6   C10   aromatic  1.405  0.020  1.405
 PSB  N7   N8    aromatic  1.302  0.020  1.302
 PSB  N8   N9    aromatic  1.324  0.020  1.324
 PSB  N8   C12   single    1.414  0.020  1.414
 PSB  N9   C10   aromatic  1.329  0.020  1.329
 PSB  C10  N11   aromatic  1.339  0.020  1.339
 PSB  C12  C13   aromatic  1.390  0.020  1.390
 PSB  C12  C17   aromatic  1.386  0.020  1.386
 PSB  C13  C14   aromatic  1.384  0.020  1.384
 PSB  C13  H13   single    0.930  0.020  1.080
 PSB  C14  C15   aromatic  1.388  0.020  1.388
 PSB  C14  H14   single    0.930  0.020  1.080
 PSB  C15  C16   aromatic  1.391  0.020  1.391
 PSB  C15  H15   single    0.930  0.020  1.080
 PSB  C16  C17   aromatic  1.390  0.020  1.390
 PSB  C16  C18   single    1.497  0.020  1.497
 PSB  C17  H17   single    0.930  0.020  1.080
 PSB  C18  O19   double    1.222  0.020  1.222
 PSB  C18  N20   single    1.342  0.020  1.342
 PSB  N20  C21   single    1.445  0.020  1.445
 PSB  N20  H20   single    0.860  0.020  1.020
 PSB  C21  C22   single    1.506  0.020  1.506
 PSB  C21  H211  single    0.970  0.020  1.090
 PSB  C21  H212  single    0.970  0.020  1.090
 PSB  C22  C23   aromatic  1.389  0.020  1.389
 PSB  C22  C27   aromatic  1.401  0.020  1.401
 PSB  C23  C24   aromatic  1.390  0.020  1.390
 PSB  C23  H23   single    0.930  0.020  1.080
 PSB  C24  C25   aromatic  1.385  0.020  1.385
 PSB  C24  H24   single    0.930  0.020  1.080
 PSB  C25  C26   aromatic  1.389  0.020  1.389
 PSB  C25  H25   single    0.930  0.020  1.080
 PSB  C26  C27   aromatic  1.389  0.020  1.389
 PSB  C26  H26   single    0.930  0.020  1.080
 PSB  C27  S28   single    1.772  0.020  1.772
 PSB  S28  C29   single    1.776  0.020  1.776
 PSB  C29  C30   aromatic  1.390  0.020  1.390
 PSB  C29  C34   aromatic  1.402  0.020  1.402
 PSB  C30  C31   aromatic  1.387  0.020  1.387
 PSB  C30  H30   single    0.930  0.020  1.080
 PSB  C31  C32   aromatic  1.385  0.020  1.385
 PSB  C31  H31   single    0.930  0.020  1.080
 PSB  C32  C33   aromatic  1.389  0.020  1.389
 PSB  C32  H32   single    0.930  0.020  1.080
 PSB  C33  C34   aromatic  1.390  0.020  1.390
 PSB  C33  H33   single    0.930  0.020  1.080
 PSB  C34  C35   single    1.505  0.020  1.505
 PSB  C35  O36   single    1.403  0.020  1.403
 PSB  C35  H351  single    0.970  0.020  1.090
 PSB  C35  H352  single    0.970  0.020  1.090
 PSB  O36  H36   single    0.850  0.020  0.980

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
 PSB  HN12  N1   HN11  118.42  3.000
 PSB  HN12  N1   C2    120.03  3.000
 PSB  HN11  N1   C2    120.20  3.000
 PSB  N11   C2   N3    127.09  3.000
 PSB  N11   C2   N1    118.65  3.000
 PSB  N3    C2   N1    114.25  3.000
 PSB  C4    N3   C2    119.52  3.000
 PSB  C6    C4   O5    119.40  3.000
 PSB  C6    C4   N3    119.03  3.000
 PSB  O5    C4   N3    121.57  3.000
 PSB  HO5   O5   C4    109.76  3.000
 PSB  C10   C6   N7    109.18  3.000
 PSB  C10   C6   C4    116.46  3.000
 PSB  N7    C6   C4    134.36  3.000
 PSB  N8    N7   C6    102.96  3.000
 PSB  C12   N8   N9    121.38  3.000
 PSB  C12   N8   N7    121.55  3.000
 PSB  N9    N8   N7    117.07  3.000
 PSB  C10   N9   N8    103.34  3.000
 PSB  N11   C10  N9    127.72  3.000
 PSB  N11   C10  C6    124.82  3.000
 PSB  N9    C10  C6    107.46  3.000
 PSB  C10   N11  C2    113.08  3.000
 PSB  C17   C12  C13   121.05  3.000
 PSB  C17   C12  N8    119.35  3.000
 PSB  C13   C12  N8    119.59  3.000
 PSB  H13   C13  C14   120.20  3.000
 PSB  H13   C13  C12   120.82  3.000
 PSB  C14   C13  C12   118.98  3.000
 PSB  H14   C14  C15   119.99  3.000
 PSB  H14   C14  C13   119.30  3.000
 PSB  C15   C14  C13   120.70  3.000
 PSB  H15   C15  C16   120.96  3.000
 PSB  H15   C15  C14   119.17  3.000
 PSB  C16   C15  C14   119.85  3.000
 PSB  C18   C16  C17   117.72  3.000
 PSB  C18   C16  C15   122.29  3.000
 PSB  C17   C16  C15   119.94  3.000
 PSB  H17   C17  C16   120.01  3.000
 PSB  H17   C17  C12   120.52  3.000
 PSB  C16   C17  C12   119.46  3.000
 PSB  N20   C18  O19   123.72  3.000
 PSB  N20   C18  C16   115.35  3.000
 PSB  O19   C18  C16   120.93  3.000
 PSB  H20   N20  C21   117.01  3.000
 PSB  H20   N20  C18   119.15  3.000
 PSB  C21   N20  C18   123.84  3.000
 PSB  H212  C21  H211  106.86  3.000
 PSB  H212  C21  C22   109.32  3.000
 PSB  H211  C21  C22   111.26  3.000
 PSB  H212  C21  N20   110.41  3.000
 PSB  H211  C21  N20   108.31  3.000
 PSB  C22   C21  N20   110.62  3.000
 PSB  C27   C22  C23   118.30  3.000
 PSB  C27   C22  C21   122.13  3.000
 PSB  C23   C22  C21   119.56  3.000
 PSB  H23   C23  C24   119.60  3.000
 PSB  H23   C23  C22   119.11  3.000
 PSB  C24   C23  C22   121.29  3.000
 PSB  H24   C24  C25   120.32  3.000
 PSB  H24   C24  C23   119.76  3.000
 PSB  C25   C24  C23   119.93  3.000
 PSB  H25   C25  C26   119.81  3.000
 PSB  H25   C25  C24   120.57  3.000
 PSB  C26   C25  C24   119.62  3.000
 PSB  H26   C26  C27   119.50  3.000
 PSB  H26   C26  C25   120.14  3.000
 PSB  C27   C26  C25   120.35  3.000
 PSB  S28   C27  C26   118.05  3.000
 PSB  S28   C27  C22   121.42  3.000
 PSB  C26   C27  C22   120.50  3.000
 PSB  C29   S28  C27   103.12  3.000
 PSB  C34   C29  C30   120.41  3.000
 PSB  C34   C29  S28   117.27  3.000
 PSB  C30   C29  S28   122.30  3.000
 PSB  H30   C30  C31   119.48  3.000
 PSB  H30   C30  C29   120.29  3.000
 PSB  C31   C30  C29   120.23  3.000
 PSB  H31   C31  C32   120.60  3.000
 PSB  H31   C31  C30   119.49  3.000
 PSB  C32   C31  C30   119.91  3.000
 PSB  H32   C32  C33   119.82  3.000
 PSB  H32   C32  C31   120.40  3.000
 PSB  C33   C32  C31   119.78  3.000
 PSB  H33   C33  C34   119.56  3.000
 PSB  H33   C33  C32   119.15  3.000
 PSB  C34   C33  C32   121.28  3.000
 PSB  C35   C34  C33   121.55  3.000
 PSB  C35   C34  C29   120.07  3.000
 PSB  C33   C34  C29   118.38  3.000
 PSB  H352  C35  H351  106.42  3.000
 PSB  H352  C35  O36   111.55  3.000
 PSB  H351  C35  O36   111.17  3.000
 PSB  H352  C35  C34   108.21  3.000
 PSB  H351  C35  C34   109.12  3.000
 PSB  O36   C35  C34   110.24  3.000
 PSB  H36   O36  C35   107.96  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
 PSB  CONST_01  C6    C4   N3   C2      0.00   0.0  0
 PSB  CONST_02  C6    C10  N11  C2      0.00   0.0  0
 PSB  CONST_03  N9    C10  N11  C2    180.00   0.0  0
 PSB  CONST_04  C10   N11  C2   N3      0.00   0.0  0
 PSB  CONST_05  N7    C6   C4   N3    180.00   0.0  0
 PSB  CONST_06  C10   C6   C4   N3      0.00   0.0  0
 PSB  CONST_07  N11   C2   N3   C4      0.00   0.0  0
 PSB  CONST_08  N8    N7   C6   C4    180.00   0.0  0
 PSB  CONST_09  N9    C10  C6   C4    180.00   0.0  0
 PSB  CONST_10  N11   C10  C6   C4      0.00   0.0  0
 PSB  CONST_11  N9    N8   N7   C6      0.00   0.0  0
 PSB  CONST_12  C12   N8   N7   C6    180.00   0.0  0
 PSB  CONST_13  N8    N9   C10  C6      0.00   0.0  0
 PSB  CONST_14  N9    C10  C6   N7      0.00   0.0  0
 PSB  CONST_15  N11   C10  C6   N7    180.00   0.0  0
 PSB  CONST_16  C10   N9   N8   N7      0.00   0.0  0
 PSB  CONST_17  C13   C12  N8   N7      0.00   0.0  0
 PSB  CONST_18  C17   C12  N8   N7    180.00   0.0  0
 PSB  CONST_19  C10   C6   N7   N8      0.00   0.0  0
 PSB  CONST_20  N11   C10  N9   N8    180.00   0.0  0
 PSB  CONST_21  C14   C13  C12  N8    180.00   0.0  0
 PSB  CONST_22  C16   C17  C12  N8    180.00   0.0  0
 PSB  CONST_23  C13   C12  N8   N9    180.00   0.0  0
 PSB  CONST_24  C17   C12  N8   N9      0.00   0.0  0
 PSB  CONST_25  C12   N8   N9   C10   180.00   0.0  0
 PSB  CONST_26  C15   C14  C13  C12     0.00   0.0  0
 PSB  CONST_27  C15   C16  C17  C12     0.00   0.0  0
 PSB  CONST_28  C16   C17  C12  C13     0.00   0.0  0
 PSB  CONST_29  C16   C15  C14  C13     0.00   0.0  0
 PSB  CONST_30  C17   C12  C13  C14     0.00   0.0  0
 PSB  CONST_31  C17   C16  C15  C14     0.00   0.0  0
 PSB  CONST_32  C25   C24  C23  C22     0.00   0.0  0
 PSB  CONST_33  C25   C26  C27  C22     0.00   0.0  0
 PSB  CONST_34  C26   C27  C22  C23     0.00   0.0  0
 PSB  CONST_35  C26   C25  C24  C23     0.00   0.0  0
 PSB  CONST_36  C27   C22  C23  C24     0.00   0.0  0
 PSB  CONST_37  C27   C26  C25  C24     0.00   0.0  0
 PSB  CONST_38  C32   C31  C30  C29     0.00   0.0  0
 PSB  CONST_39  C32   C33  C34  C29     0.00   0.0  0
 PSB  CONST_40  C33   C34  C29  C30     0.00   0.0  0
 PSB  CONST_41  C33   C32  C31  C30     0.00   0.0  0
 PSB  CONST_42  C34   C29  C30  C31     0.00   0.0  0
 PSB  CONST_43  C34   C33  C32  C31     0.00   0.0  0
 PSB  CONST_44  C4    N3   C2   N1    180.00   0.0  0
 PSB  CONST_45  C10   N11  C2   N1    180.00   0.0  0
 PSB  CONST_46  O5    C4   N3   C2    180.00   0.0  0
 PSB  CONST_47  N7    C6   C4   O5      0.00   0.0  0
 PSB  CONST_48  C10   C6   C4   O5    180.00   0.0  0
 PSB  CONST_49  C18   C16  C17  C12   180.00   0.0  0
 PSB  CONST_50  C18   C16  C15  C14   180.00   0.0  0
 PSB  CONST_51  C24   C23  C22  C21   180.00   0.0  0
 PSB  CONST_52  C26   C27  C22  C21   180.00   0.0  0
 PSB  CONST_53  S28   C27  C22  C23   180.00   0.0  0
 PSB  CONST_54  S28   C27  C26  C25   180.00   0.0  0
 PSB  CONST_55  C31   C30  C29  S28   180.00   0.0  0
 PSB  CONST_56  C33   C34  C29  S28   180.00   0.0  0
 PSB  CONST_57  C35   C34  C29  C30   180.00   0.0  0
 PSB  CONST_58  C35   C34  C33  C32   180.00   0.0  0
 PSB  CONST_59  H13   C13  C12  N8      0.00   0.0  0
 PSB  CONST_60  H17   C17  C12  N8      0.00   0.0  0
 PSB  CONST_61  H14   C14  C13  C12   180.00   0.0  0
 PSB  CONST_62  H15   C15  C14  C13   180.00   0.0  0
 PSB  CONST_63  H24   C24  C23  C22   180.00   0.0  0
 PSB  CONST_64  H26   C26  C27  C22   180.00   0.0  0
 PSB  CONST_65  H25   C25  C24  C23   180.00   0.0  0
 PSB  CONST_66  H23   C23  C24  C25   180.00   0.0  0
 PSB  CONST_67  H31   C31  C30  C29   180.00   0.0  0
 PSB  CONST_68  H33   C33  C34  C29   180.00   0.0  0
 PSB  CONST_69  H32   C32  C31  C30   180.00   0.0  0
 PSB  CONST_70  H30   C30  C31  C32   180.00   0.0  0
 PSB  CONST_71  HN11  N1   C2   N3      0.00   0.0  0
 PSB  CONST_72  HN12  N1   C2   N3    180.00   0.0  0
 PSB  CONST_73  C21   N20  C18  C16   180.00   0.0  0
 PSB  CONST_74  H20   N20  C18  C16     0.00   0.0  0
 PSB  CONST_75  C21   N20  C18  O19     0.00   0.0  0
 PSB  Var_01    C30   C29  S28  C27   -14.87  30.0  2
 PSB  Var_02    O19   C18  C16  C15  -147.69  30.0  2
 PSB  Var_03    C23   C22  C21  N20   111.20  30.0  2
 PSB  Var_04    O36   C35  C34  C29   177.87  30.0  2
 PSB  Var_05    C22   C21  N20  C18   132.48  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
 PSB  plan-1  N8    0.020
 PSB  plan-1  C12   0.020
 PSB  plan-1  C13   0.020
 PSB  plan-1  C14   0.020
 PSB  plan-1  C15   0.020
 PSB  plan-1  C16   0.020
 PSB  plan-1  C17   0.020
 PSB  plan-1  C18   0.020
 PSB  plan-1  H13   0.020
 PSB  plan-1  H14   0.020
 PSB  plan-1  H15   0.020
 PSB  plan-1  H17   0.020
 PSB  plan-2  C21   0.020
 PSB  plan-2  C22   0.020
 PSB  plan-2  C23   0.020
 PSB  plan-2  C24   0.020
 PSB  plan-2  C25   0.020
 PSB  plan-2  C26   0.020
 PSB  plan-2  C27   0.020
 PSB  plan-2  S28   0.020
 PSB  plan-2  H23   0.020
 PSB  plan-2  H24   0.020
 PSB  plan-2  H25   0.020
 PSB  plan-2  H26   0.020
 PSB  plan-3  S28   0.020
 PSB  plan-3  C29   0.020
 PSB  plan-3  C30   0.020
 PSB  plan-3  C31   0.020
 PSB  plan-3  C32   0.020
 PSB  plan-3  C33   0.020
 PSB  plan-3  C34   0.020
 PSB  plan-3  C35   0.020
 PSB  plan-3  H30   0.020
 PSB  plan-3  H31   0.020
 PSB  plan-3  H32   0.020
 PSB  plan-3  H33   0.020
 PSB  plan-4  N1    0.020
 PSB  plan-4  C2    0.020
 PSB  plan-4  N3    0.020
 PSB  plan-4  C4    0.020
 PSB  plan-4  O5    0.020
 PSB  plan-4  C6    0.020
 PSB  plan-4  N7    0.020
 PSB  plan-4  N8    0.020
 PSB  plan-4  N9    0.020
 PSB  plan-4  C10   0.020
 PSB  plan-4  N11   0.020
 PSB  plan-4  C12   0.020
 PSB  plan-5  C16   0.020
 PSB  plan-5  C18   0.020
 PSB  plan-5  O19   0.020
 PSB  plan-5  N20   0.020
 PSB  plan-5  C21   0.020
 PSB  plan-5  H20   0.020
 PSB  plan-6  N1    0.020
 PSB  plan-6  C2    0.020
 PSB  plan-6  HN11  0.020
 PSB  plan-6  HN12  0.020

