# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 21:28:34 2020
#   Inital geometry file: a 142 line input string
#   Ligand name: 4-methyl-3-[(1-methyl-6-pyrazin-2-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C(F)(F)F)nc(nc12)c5cnccn5
#
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
 G02  G02  4-methyl-3-[(1-methyl-6-pyrazin-2-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide  ligand  56  37  .  2021-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G02
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
 G02  FBI  F  F     0  -0.301   8.0574  -0.9725   0.6018
 G02  CBG  C  CT    0   1.053   6.9682  -0.2806   0.9438
 G02  FBJ  F  F     0  -0.314   6.4411  -0.8841   2.0190
 G02  FBK  F  F     0  -0.314   7.3835   0.9276   1.3527
 G02  CBC  C  CR6   0  -0.174   5.9762  -0.1718  -0.1723
 G02  CBE  C  CR16  0  -0.379   4.7773   0.4788   0.0837
 G02  CBB  C  CR16  0  -0.303   6.2393  -0.6971  -1.4289
 G02  CBD  C  CR16  0  -0.233   5.2849  -0.5489  -2.4247
 G02  CBF  C  CR16  0  -0.297   4.0863   0.1042  -2.1892
 G02  CBA  C  CR6   0   0.412   3.8215   0.6215  -0.9190
 G02  NAZ  N  NH1   0  -0.767   2.6563   1.3152  -0.5856
 G02  CAY  C  C     0   0.532   1.4446   1.2602  -1.2005
 G02  OBH  O  O     0  -0.454   1.2096   0.5601  -2.1684
 G02  CAS  C  CR6   0  -0.065   0.3915   2.1163  -0.5797
 G02  CAT  C  CR16  0  -0.284  -0.9316   1.7188  -0.7323
 G02  CAU  C  CR16  0  -0.292   0.6765   3.2970   0.1007
 G02  CAV  C  CR16  0  -0.293  -0.3573   4.0512   0.6297
 G02  CAW  C  CR6   0   0.065  -1.6834   3.6444   0.5305
 G02  CAX  C  CH3   0  -0.751  -2.7815   4.4566   1.1467
 G02  CAQ  C  CR6   0   0.315  -1.9589   2.4561  -0.1593
 G02  NAP  N  NH1   0  -0.778  -3.2990   2.0507  -0.2815
 G02  C6   C  CR6   0   0.538  -3.7804   0.7998  -0.1246
 G02  N1   N  N     0  -0.515  -2.9561  -0.1949   0.1582
 G02  C5   C  CR56  0  -0.243  -5.1587   0.5245  -0.2442
 G02  CAO  C  CR15  0  -0.116  -6.3797   1.1869  -0.5014
 G02  NAN  N  N     0  -0.240  -7.3729   0.3331  -0.4696
 G02  NAM  N  NR5   0  -0.375  -6.8549  -0.8748  -0.2021
 G02  CAR  C  CH3   0  -0.523  -7.7050  -2.0328  -0.0863
 G02  C4   C  CR56  0   0.596  -5.5194  -0.8126  -0.0537
 G02  N3   N  N     0  -0.451  -4.6910  -1.8212   0.2198
 G02  C2   C  CR6   0   0.392  -3.4367  -1.4342   0.3088
 G02  CAA  C  CR6   0   0.094  -2.4169  -2.4706   0.6039
 G02  NAC  N  N     0  -0.356  -2.8228  -3.7267   0.7463
 G02  CAE  C  CR16  0  -0.121  -1.8999  -4.6381   0.9999
 G02  CAF  C  CR16  0  -0.089  -0.5562  -4.3040   1.1153
 G02  NAD  N  N     0  -0.354  -0.1427  -3.0529   0.9763
 G02  CAB  C  CR16  0  -0.057  -1.0664  -2.1385   0.7217
 G02  H1   H  HCR6  0   0.289   4.5696   0.8806   1.0692
 G02  H2   H  HCR6  0   0.272   7.1644  -1.2111  -1.6470
 G02  H3   H  HCR6  0   0.273   5.4803  -0.9462  -3.4116
 G02  H4   H  HCR6  0   0.286   3.3770   0.2106  -2.9932
 G02  H5   H  HNH1  0   0.426   2.6933   1.8037   0.2959
 G02  H6   H  HCR6  0   0.274  -1.1586   0.8248  -1.2931
 G02  H7   H  HCR6  0   0.266   1.6916   3.6592   0.2025
 G02  H8   H  HCR6  0   0.263  -0.1286   4.9754   1.1451
 G02  H9   H  HCH3  0   0.257  -3.4371   4.8937   0.3894
 G02  H10  H  HCH3  0   0.257  -3.4073   3.8525   1.8055
 G02  H11  H  HCH3  0   0.265  -2.3733   5.2790   1.7306
 G02  H12  H  HNH1  0   0.418  -3.9818   2.7803  -0.4167
 G02  H13  H  HCR5  0   0.276  -6.5650   2.2306  -0.7047
 G02  H14  H  HCH3  0   0.263  -8.2970  -2.1556  -0.9908
 G02  H15  H  HCH3  0   0.264  -7.0778  -2.9091   0.0486
 G02  H16  H  HCH3  0   0.262  -8.3691  -1.9358   0.7704
 G02  H17  H  HCR6  0   0.277  -2.2266  -5.6645   1.1164
 G02  H18  H  HCR6  0   0.283   0.1885  -5.0624   1.3235
 G02  H19  H  HCR6  0   0.276  -0.7372  -1.1139   0.6090

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
 G02  NAD  CAF  aromatic  1.325  0.020  1.325
 G02  NAD  CAB  aromatic  1.324  0.020  1.324
 G02  CAF  CAE  aromatic  1.389  0.020  1.389
 G02  CAB  CAA  aromatic  1.396  0.020  1.396
 G02  CAE  NAC  aromatic  1.322  0.020  1.322
 G02  CAA  NAC  aromatic  1.328  0.020  1.328
 G02  CAA  C2   single    1.484  0.020  1.484
 G02  N1   C2   aromatic  1.338  0.020  1.338
 G02  N1   C6   aromatic  1.322  0.020  1.322
 G02  C2   N3   aromatic  1.316  0.020  1.316
 G02  NAP  C6   single    1.349  0.020  1.349
 G02  NAP  CAQ  single    1.405  0.020  1.405
 G02  C6   C5   aromatic  1.411  0.020  1.411
 G02  N3   C4   aromatic  1.334  0.020  1.334
 G02  CAX  CAW  single    1.498  0.020  1.498
 G02  CAQ  CAW  aromatic  1.401  0.020  1.401
 G02  CAQ  CAT  aromatic  1.388  0.020  1.388
 G02  CAW  CAV  aromatic  1.391  0.020  1.391
 G02  C5   C4   aromatic  1.398  0.020  1.398
 G02  C5   CAO  aromatic  1.413  0.020  1.413
 G02  C4   NAM  aromatic  1.345  0.020  1.345
 G02  CAT  CAS  aromatic  1.390  0.020  1.390
 G02  CAV  CAU  aromatic  1.385  0.020  1.385
 G02  CAO  NAN  aromatic  1.310  0.020  1.310
 G02  NAM  CAR  single    1.441  0.020  1.441
 G02  NAM  NAN  aromatic  1.341  0.020  1.341
 G02  CAS  CAU  aromatic  1.392  0.020  1.392
 G02  CAS  CAY  single    1.492  0.020  1.492
 G02  OBH  CAY  double    1.217  0.020  1.217
 G02  FBI  CBG  single    1.335  0.020  1.335
 G02  CAY  NAZ  single    1.360  0.020  1.360
 G02  NAZ  CBA  single    1.397  0.020  1.397
 G02  CBE  CBA  aromatic  1.393  0.020  1.393
 G02  CBE  CBC  aromatic  1.388  0.020  1.388
 G02  CBG  FBK  single    1.341  0.020  1.341
 G02  CBG  CBC  single    1.497  0.020  1.497
 G02  CBG  FBJ  single    1.341  0.020  1.341
 G02  CBA  CBF  aromatic  1.397  0.020  1.397
 G02  CBC  CBB  aromatic  1.387  0.020  1.387
 G02  CBF  CBD  aromatic  1.385  0.020  1.385
 G02  CBB  CBD  aromatic  1.387  0.020  1.387
 G02  CBE  H1   single    0.930  0.020  1.080
 G02  CBB  H2   single    0.930  0.020  1.080
 G02  CBD  H3   single    0.930  0.020  1.080
 G02  CBF  H4   single    0.930  0.020  1.080
 G02  NAZ  H5   single    0.860  0.020  1.020
 G02  CAT  H6   single    0.930  0.020  1.080
 G02  CAU  H7   single    0.930  0.020  1.080
 G02  CAV  H8   single    0.930  0.020  1.080
 G02  CAX  H9   single    0.970  0.020  1.090
 G02  CAX  H10  single    0.970  0.020  1.090
 G02  CAX  H11  single    0.970  0.020  1.090
 G02  NAP  H12  single    0.860  0.020  1.020
 G02  CAO  H13  single    0.930  0.020  1.080
 G02  CAR  H14  single    0.970  0.020  1.090
 G02  CAR  H15  single    0.970  0.020  1.090
 G02  CAR  H16  single    0.970  0.020  1.090
 G02  CAE  H17  single    0.930  0.020  1.080
 G02  CAF  H18  single    0.930  0.020  1.080
 G02  CAB  H19  single    0.930  0.020  1.080

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
 G02  CBC  CBG  FBK  111.53  3.000
 G02  CBC  CBG  FBJ  111.72  3.000
 G02  FBK  CBG  FBJ  106.42  3.000
 G02  FBJ  CBG  FBI  107.03  3.000
 G02  CBC  CBG  FBI  112.79  3.000
 G02  FBK  CBG  FBI  106.99  3.000
 G02  CBB  CBC  CBE  120.56  3.000
 G02  CBB  CBC  CBG  121.47  3.000
 G02  CBE  CBC  CBG  117.96  3.000
 G02  H1   CBE  CBA  119.01  3.000
 G02  H1   CBE  CBC  120.45  3.000
 G02  CBA  CBE  CBC  120.54  3.000
 G02  H2   CBB  CBD  119.66  3.000
 G02  H2   CBB  CBC  121.69  3.000
 G02  CBD  CBB  CBC  118.64  3.000
 G02  H3   CBD  CBF  118.99  3.000
 G02  H3   CBD  CBB  119.43  3.000
 G02  CBF  CBD  CBB  121.58  3.000
 G02  H4   CBF  CBA  121.14  3.000
 G02  H4   CBF  CBD  119.30  3.000
 G02  CBA  CBF  CBD  119.56  3.000
 G02  NAZ  CBA  CBF  124.00  3.000
 G02  CBF  CBA  CBE  119.12  3.000
 G02  NAZ  CBA  CBE  116.85  3.000
 G02  H5   NAZ  CAY  116.59  3.000
 G02  H5   NAZ  CBA  114.75  3.000
 G02  CAY  NAZ  CBA  127.98  3.000
 G02  CAS  CAY  OBH  121.63  3.000
 G02  OBH  CAY  NAZ  123.69  3.000
 G02  CAS  CAY  NAZ  114.67  3.000
 G02  CAU  CAS  CAT  119.41  3.000
 G02  CAU  CAS  CAY  123.05  3.000
 G02  CAT  CAS  CAY  117.51  3.000
 G02  H6   CAT  CAQ  119.91  3.000
 G02  H6   CAT  CAS  119.61  3.000
 G02  CAQ  CAT  CAS  120.48  3.000
 G02  H7   CAU  CAV  118.81  3.000
 G02  H7   CAU  CAS  121.44  3.000
 G02  CAV  CAU  CAS  119.72  3.000
 G02  H8   CAV  CAW  119.02  3.000
 G02  H8   CAV  CAU  119.28  3.000
 G02  CAW  CAV  CAU  121.69  3.000
 G02  CAQ  CAW  CAX  121.20  3.000
 G02  CAQ  CAW  CAV  118.08  3.000
 G02  CAX  CAW  CAV  120.72  3.000
 G02  H11  CAX  H10  108.03  3.000
 G02  H11  CAX  H9   107.14  3.000
 G02  H10  CAX  H9   107.20  3.000
 G02  H11  CAX  CAW  110.82  3.000
 G02  H10  CAX  CAW  111.62  3.000
 G02  H9   CAX  CAW  111.81  3.000
 G02  NAP  CAQ  CAW  118.35  3.000
 G02  CAW  CAQ  CAT  120.53  3.000
 G02  NAP  CAQ  CAT  121.10  3.000
 G02  H12  NAP  C6   116.40  3.000
 G02  H12  NAP  CAQ  116.66  3.000
 G02  C6   NAP  CAQ  126.69  3.000
 G02  C5   C6   N1   118.70  3.000
 G02  C5   C6   NAP  121.31  3.000
 G02  N1   C6   NAP  119.98  3.000
 G02  C2   N1   C6   119.80  3.000
 G02  C4   C5   CAO  104.49  3.000
 G02  CAO  C5   C6   140.21  3.000
 G02  C4   C5   C6   115.29  3.000
 G02  H13  CAO  NAN  120.30  3.000
 G02  H13  CAO  C5   129.50  3.000
 G02  NAN  CAO  C5   110.20  3.000
 G02  NAM  NAN  CAO  107.39  3.000
 G02  C4   NAM  CAR  127.87  3.000
 G02  CAR  NAM  NAN  120.79  3.000
 G02  C4   NAM  NAN  111.33  3.000
 G02  H16  CAR  H15  109.06  3.000
 G02  H16  CAR  H14  109.42  3.000
 G02  H15  CAR  H14  109.05  3.000
 G02  H16  CAR  NAM  110.58  3.000
 G02  H15  CAR  NAM  108.52  3.000
 G02  H14  CAR  NAM  110.17  3.000
 G02  N3   C4   NAM  127.19  3.000
 G02  NAM  C4   C5   106.58  3.000
 G02  N3   C4   C5   126.23  3.000
 G02  C2   N3   C4   112.56  3.000
 G02  CAA  C2   N3   117.60  3.000
 G02  N3   C2   N1   127.41  3.000
 G02  CAA  C2   N1   115.00  3.000
 G02  CAB  CAA  NAC  120.79  3.000
 G02  NAC  CAA  C2   118.17  3.000
 G02  CAB  CAA  C2   121.04  3.000
 G02  CAE  NAC  CAA  117.35  3.000
 G02  H17  CAE  CAF  120.70  3.000
 G02  H17  CAE  NAC  117.60  3.000
 G02  CAF  CAE  NAC  121.70  3.000
 G02  H18  CAF  NAD  117.82  3.000
 G02  H18  CAF  CAE  120.83  3.000
 G02  NAD  CAF  CAE  121.35  3.000
 G02  CAB  NAD  CAF  117.02  3.000
 G02  H19  CAB  NAD  117.49  3.000
 G02  H19  CAB  CAA  120.73  3.000
 G02  NAD  CAB  CAA  121.79  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
 G02  CONST_01  CBF  CBA  CBE  CBC     0.00   0.0  0
 G02  CONST_02  CBF  CBD  CBB  CBC     0.00   0.0  0
 G02  CONST_03  CBD  CBF  CBA  CBE     0.00   0.0  0
 G02  CONST_04  CBD  CBB  CBC  CBE     0.00   0.0  0
 G02  CONST_05  CBA  CBE  CBC  CBB     0.00   0.0  0
 G02  CONST_06  CBA  CBF  CBD  CBB     0.00   0.0  0
 G02  CONST_07  CAW  CAQ  CAT  CAS     0.00   0.0  0
 G02  CONST_08  CAW  CAV  CAU  CAS     0.00   0.0  0
 G02  CONST_09  CAV  CAW  CAQ  CAT     0.00   0.0  0
 G02  CONST_10  CAV  CAU  CAS  CAT     0.00   0.0  0
 G02  CONST_11  CAQ  CAW  CAV  CAU     0.00   0.0  0
 G02  CONST_12  CAQ  CAT  CAS  CAU     0.00   0.0  0
 G02  CONST_13  CAA  C2   N1   C6    180.00   0.0  0
 G02  CONST_14  N3   C2   N1   C6      0.00   0.0  0
 G02  CONST_15  N3   C4   C5   C6      0.00   0.0  0
 G02  CONST_16  NAM  C4   C5   C6    180.00   0.0  0
 G02  CONST_17  NAN  CAO  C5   C6    180.00   0.0  0
 G02  CONST_18  CAB  CAA  C2   N1      0.00   0.0  0
 G02  CONST_19  NAC  CAA  C2   N1    180.00   0.0  0
 G02  CONST_20  C4   N3   C2   N1      0.00   0.0  0
 G02  CONST_21  C4   C5   C6   N1      0.00   0.0  0
 G02  CONST_22  CAO  C5   C6   N1    180.00   0.0  0
 G02  CONST_23  C2   N1   C6   C5      0.00   0.0  0
 G02  CONST_24  C2   N3   C4   C5      0.00   0.0  0
 G02  CONST_25  NAN  NAM  C4   C5      0.00   0.0  0
 G02  CONST_26  NAM  NAN  CAO  C5      0.00   0.0  0
 G02  CONST_27  N3   C4   C5   CAO   180.00   0.0  0
 G02  CONST_28  NAM  C4   C5   CAO     0.00   0.0  0
 G02  CONST_29  C4   NAM  NAN  CAO     0.00   0.0  0
 G02  CONST_30  C4   C5   CAO  NAN     0.00   0.0  0
 G02  CONST_31  N3   C4   NAM  NAN   180.00   0.0  0
 G02  CONST_32  C2   N3   C4   NAM   180.00   0.0  0
 G02  CONST_33  CAA  C2   N3   C4    180.00   0.0  0
 G02  CONST_34  CAB  CAA  C2   N3    180.00   0.0  0
 G02  CONST_35  NAC  CAA  C2   N3      0.00   0.0  0
 G02  CONST_36  NAD  CAB  CAA  C2    180.00   0.0  0
 G02  CONST_37  CAE  NAC  CAA  C2    180.00   0.0  0
 G02  CONST_38  CAF  NAD  CAB  CAA     0.00   0.0  0
 G02  CONST_39  CAF  CAE  NAC  CAA     0.00   0.0  0
 G02  CONST_40  NAD  CAF  CAE  NAC     0.00   0.0  0
 G02  CONST_41  NAD  CAB  CAA  NAC     0.00   0.0  0
 G02  CONST_42  CAB  NAD  CAF  CAE     0.00   0.0  0
 G02  CONST_43  CAB  CAA  NAC  CAE     0.00   0.0  0
 G02  CONST_44  CBA  CBE  CBC  CBG   180.00   0.0  0
 G02  CONST_45  CBD  CBB  CBC  CBG   180.00   0.0  0
 G02  CONST_46  NAZ  CBA  CBE  CBC   180.00   0.0  0
 G02  CONST_47  NAZ  CBA  CBF  CBD   180.00   0.0  0
 G02  CONST_48  CAQ  CAT  CAS  CAY   180.00   0.0  0
 G02  CONST_49  CAV  CAU  CAS  CAY   180.00   0.0  0
 G02  CONST_50  NAP  CAQ  CAT  CAS   180.00   0.0  0
 G02  CONST_51  CAX  CAW  CAQ  CAT   180.00   0.0  0
 G02  CONST_52  CAX  CAW  CAV  CAU   180.00   0.0  0
 G02  CONST_53  NAP  CAQ  CAW  CAV   180.00   0.0  0
 G02  CONST_54  C2   N1   C6   NAP   180.00   0.0  0
 G02  CONST_55  C4   C5   C6   NAP   180.00   0.0  0
 G02  CONST_56  CAO  C5   C6   NAP     0.00   0.0  0
 G02  CONST_57  CAR  NAM  C4   C5    180.00   0.0  0
 G02  CONST_58  CAR  NAM  NAN  CAO   180.00   0.0  0
 G02  CONST_59  N3   C4   NAM  CAR     0.00   0.0  0
 G02  CONST_60  H3   CBD  CBB  CBC   180.00   0.0  0
 G02  CONST_61  H4   CBF  CBA  CBE   180.00   0.0  0
 G02  CONST_62  H2   CBB  CBC  CBE   180.00   0.0  0
 G02  CONST_63  H1   CBE  CBC  CBB   180.00   0.0  0
 G02  CONST_64  H8   CAV  CAU  CAS   180.00   0.0  0
 G02  CONST_65  H7   CAU  CAS  CAT   180.00   0.0  0
 G02  CONST_66  H6   CAT  CAS  CAU   180.00   0.0  0
 G02  CONST_67  H13  CAO  C5   C6      0.00   0.0  0
 G02  CONST_68  H19  CAB  CAA  C2      0.00   0.0  0
 G02  CONST_69  H17  CAE  NAC  CAA   180.00   0.0  0
 G02  CONST_70  H18  CAF  CAE  NAC   180.00   0.0  0
 G02  CONST_71  CAS  CAY  NAZ  CBA   180.00   0.0  0
 G02  CONST_74  H5   NAZ  CBA  CBE     0.00   0.0  0
 G02  CONST_75  OBH  CAY  NAZ  CBA     0.00   0.0  0
 G02  Var_01    C6   NAP  CAQ  CAT    44.60  30.0  2
 G02  Var_02    N1   C6   NAP  CAQ    -0.89  30.0  2
 G02  Var_03    CBE  CBC  CBG  FBI   177.35  30.0  2
 G02  Var_04    CAT  CAS  CAY  NAZ  -152.76  30.0  1
 G02  Var_05    H9   CAX  CAW  CAV   113.22  30.0  2
 G02  Var_06    H14  CAR  NAM  NAN    56.00  30.0  2

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
 G02  plan-1  CBG  0.020
 G02  plan-1  CBC  0.020
 G02  plan-1  CBE  0.020
 G02  plan-1  CBB  0.020
 G02  plan-1  CBD  0.020
 G02  plan-1  CBF  0.020
 G02  plan-1  CBA  0.020
 G02  plan-1  NAZ  0.020
 G02  plan-1  H1   0.020
 G02  plan-1  H2   0.020
 G02  plan-1  H3   0.020
 G02  plan-1  H4   0.020
 G02  plan-2  CAY  0.020
 G02  plan-2  CAS  0.020
 G02  plan-2  CAT  0.020
 G02  plan-2  CAU  0.020
 G02  plan-2  CAV  0.020
 G02  plan-2  CAW  0.020
 G02  plan-2  CAX  0.020
 G02  plan-2  CAQ  0.020
 G02  plan-2  NAP  0.020
 G02  plan-2  H6   0.020
 G02  plan-2  H7   0.020
 G02  plan-2  H8   0.020
 G02  plan-3  C2   0.020
 G02  plan-3  CAA  0.020
 G02  plan-3  NAC  0.020
 G02  plan-3  CAE  0.020
 G02  plan-3  CAF  0.020
 G02  plan-3  NAD  0.020
 G02  plan-3  CAB  0.020
 G02  plan-3  H17  0.020
 G02  plan-3  H18  0.020
 G02  plan-3  H19  0.020
 G02  plan-4  NAP  0.020
 G02  plan-4  C6   0.020
 G02  plan-4  N1   0.020
 G02  plan-4  C5   0.020
 G02  plan-4  CAO  0.020
 G02  plan-4  NAN  0.020
 G02  plan-4  NAM  0.020
 G02  plan-4  CAR  0.020
 G02  plan-4  C4   0.020
 G02  plan-4  N3   0.020
 G02  plan-4  C2   0.020
 G02  plan-4  CAA  0.020
 G02  plan-4  H13  0.020
 G02  plan-5  CBA  0.020
 G02  plan-5  NAZ  0.020
 G02  plan-5  CAY  0.020
 G02  plan-5  OBH  0.020
 G02  plan-5  CAS  0.020
 G02  plan-5  H5   0.020

