# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 19:59:27 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: 1-[(3~{R})-3-[4-azanyl-3-[3-chloranyl-4-[(6-methylpyridin-2-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(COc2ccc(cc2Cl)c3nn([C@@H]4CCCN(C4)C(=O)C=C)c5ncnc(N)c35)n1
#
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
 816  816  1-[(3~{R})-3-[4-azanyl-3-[3-chloranyl-4-[(6-methylpyridin-2-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one  ligand  62  36  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_816
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
 816  C4   C   CR56  0   0.588  -3.0729   1.9696  -0.1113
 816  C5   C   CR56  0  -0.271  -1.7200   2.1928  -0.3814
 816  C6   C   CR6   0   0.435  -1.4291   3.4057  -1.0507
 816  N1   N   N     0  -0.476  -2.4281   4.2587  -1.2909
 816  N3   N   N     0  -0.464  -4.0800   2.8089  -0.3642
 816  C2   C   CR16  0   0.058  -3.6658   3.9219  -0.9337
 816  CAH  C   CR16  0  -0.140   8.0590  -2.2070  -0.3444
 816  CAJ  C   CR16  0  -0.342   9.1560  -1.4746   0.0737
 816  CAK  C   CR16  0  -0.341   6.7896  -1.6583  -0.2349
 816  CAL  C   CR16  0  -0.321   1.3376   1.5627   0.4445
 816  CAM  C   CR16  0  -0.373   2.6780   1.2040   0.4641
 816  CAN  C   CR16  0  -0.234   0.7402  -0.6410  -0.2781
 816  CAO  C   CH2   0  -0.447  -5.5097  -1.2329   2.6753
 816  CAQ  C   C1    0  -0.331  -6.9937  -1.2870  -1.6630
 816  CAR  C   CH2   0  -0.442  -4.2996  -0.3783   2.3122
 816  CAS  C   CH2   0  -0.323  -5.6588  -2.3978   1.7050
 816  CAV  C   CH2   0  -0.313  -4.5599  -1.1830  -0.0702
 816  CBD  C   CR6   0   0.231   8.9522  -0.2010   0.5996
 816  CBF  C   CR6   0  -0.156   2.0710  -0.9987  -0.2558
 816  CBG  C   CR6   0   0.181   6.6830  -0.3800   0.2957
 816  CBH  C   CR6   0   0.011   0.3543   0.6553   0.0663
 816  CBI  C   CR6   0   0.492   3.0655  -0.0845   0.1114
 816  CBJ  C   CR5   0   0.278  -1.0669   1.0121   0.0703
 816  CBN  C   CH1   0  -0.093  -4.3538   0.0325   0.8438
 816  NAB  N   NH2   0  -0.815  -0.2064   3.7485  -1.4584
 816  NAY  N   N     0  -0.449   7.7343   0.3232   0.7009
 816  NAZ  N   N     0  -0.278  -1.9537   0.1703   0.5470
 816  NBO  N   NT    0  -0.463  -5.7469  -1.9064   0.3371
 816  NBP  N   NR5   0  -0.383  -3.1600   0.7448   0.4412
 816  OAE  O   O     0  -0.494  -7.9832  -2.2121   0.2678
 816  OBA  O   O2    0  -0.461   4.3244  -0.5315   0.0957
 816  H1   H   HCR6  0   0.256  -4.4297   4.6599  -1.1542
 816  H2   H   HCH3  0   0.254  10.1083   0.6451   2.1883
 816  H3   H   HCH3  0   0.244  11.0533   0.2399   0.7587
 816  H4   H   HCH3  0   0.250  10.0021   1.6625   0.7609
 816  H5   H   HCR6  0   0.271   8.1894  -3.1990  -0.7569
 816  H6   H   HCR6  0   0.263  10.1565  -1.8783  -0.0057
 816  H7   H   HCR6  0   0.263   5.9191  -2.2119  -0.5558
 816  H8   H   HCR6  0   0.283   1.0661   2.5615   0.7627
 816  H9   H   HCR6  0   0.300   3.4105   1.9387   0.7692
 816  H10  H   HCR6  0   0.278  -0.0043  -1.3688  -0.5723
 816  H11  H   HCH2  0   0.251  -5.4019  -1.6162   3.6914
 816  H12  H   HCH2  0   0.236  -6.4214  -0.6289   2.6571
 816  H13  H   H     0   0.258  -9.0499  -0.7994  -1.6166
 816  H14  H   H     0   0.261  -8.1599  -0.4453  -3.1927
 816  H16  H   H     0   0.279  -6.0995  -1.2892  -2.2713
 816  H18  H   HCH2  0   0.257  -4.2571   0.5132   2.9408
 816  H19  H   HCH2  0   0.239  -3.3826  -0.9454   2.4935
 816  H20  H   HCH2  0   0.248  -4.7828  -3.0501   1.7681
 816  H21  H   HCH2  0   0.270  -6.5338  -2.9980   1.9350
 816  H22  H   HCH2  0   0.258   5.2649   0.6844   1.4845
 816  H23  H   HCH2  0   0.259   5.3728   1.2307  -0.1926
 816  H24  H   HCH2  0   0.278  -4.6231  -0.8544  -1.1036
 816  H25  H   HCH2  0   0.262  -3.6971  -1.8497   0.0059
 816  H26  H   HCH1  0   0.275  -5.1829   0.7274   0.6887
 816  H27  H   HNH2  0   0.415   0.5536   3.0913  -1.4541
 816  H28  H   HNH2  0   0.407  -0.0920   4.5832  -2.0092
 816  CBC  C   C     0   0.531  -6.9551  -1.8269  -0.2751
 816  CLA  CL  CL    0  -0.102   2.5385  -2.6024  -0.6978
 816  CAT  C   CH2   0  -0.213   5.3729   0.3422   0.4495
 816  CAA  C   CH3   0  -0.719  10.0951   0.6301   1.0966
 816  CAP  C   C2    0  -0.471  -8.1266  -0.8242  -2.1805

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
 816  CLA  CBF  single    1.728  0.020  1.728
 816  NAB  C6   single    1.334  0.020  1.334
 816  N1   C6   aromatic  1.335  0.020  1.335
 816  N1   C2   aromatic  1.332  0.020  1.332
 816  CAA  CBD  single    1.498  0.020  1.498
 816  C6   C5   aromatic  1.416  0.020  1.416
 816  C2   N3   aromatic  1.317  0.020  1.317
 816  CBF  CAN  aromatic  1.378  0.020  1.378
 816  CBF  CBI  aromatic  1.400  0.020  1.400
 816  CAN  CBH  aromatic  1.396  0.020  1.396
 816  CBD  NAY  aromatic  1.330  0.020  1.330
 816  CBD  CAJ  aromatic  1.393  0.020  1.393
 816  NAY  CBG  aromatic  1.328  0.020  1.328
 816  OBA  CBI  single    1.336  0.020  1.336
 816  OBA  CAT  single    1.410  0.020  1.410
 816  C5   C4   aromatic  1.398  0.020  1.398
 816  C5   CBJ  aromatic  1.423  0.020  1.423
 816  N3   C4   aromatic  1.335  0.020  1.335
 816  CBI  CAM  aromatic  1.391  0.020  1.391
 816  CBH  CBJ  single    1.465  0.020  1.465
 816  CBH  CAL  aromatic  1.390  0.020  1.390
 816  C4   NBP  aromatic  1.346  0.020  1.346
 816  CAJ  CAH  aromatic  1.384  0.020  1.384
 816  CBJ  NAZ  aromatic  1.312  0.020  1.312
 816  CBG  CAT  single    1.504  0.020  1.504
 816  CBG  CAK  aromatic  1.388  0.020  1.388
 816  CAM  CAL  aromatic  1.388  0.020  1.388
 816  NBP  NAZ  aromatic  1.340  0.020  1.340
 816  NBP  CBN  single    1.447  0.020  1.447
 816  CAH  CAK  aromatic  1.387  0.020  1.387
 816  CAO  CAR  single    1.525  0.020  1.525
 816  CAO  CAS  single    1.523  0.020  1.523
 816  CAR  CBN  single    1.526  0.020  1.526
 816  CBN  CAV  single    1.535  0.020  1.535
 816  CAS  NBO  single    1.456  0.020  1.456
 816  CAV  NBO  single    1.448  0.020  1.448
 816  NBO  CBC  single    1.357  0.020  1.357
 816  CAP  CAQ  double    1.329  0.020  1.329
 816  CBC  OAE  double    1.225  0.020  1.225
 816  CBC  CAQ  single    1.490  0.020  1.490
 816  C2   H1   single    0.930  0.020  1.080
 816  CAA  H2   single    0.970  0.020  1.090
 816  CAA  H3   single    0.970  0.020  1.090
 816  CAA  H4   single    0.970  0.020  1.090
 816  CAH  H5   single    0.930  0.020  1.080
 816  CAJ  H6   single    0.930  0.020  1.080
 816  CAK  H7   single    0.930  0.020  1.080
 816  CAL  H8   single    0.930  0.020  1.080
 816  CAM  H9   single    0.930  0.020  1.080
 816  CAN  H10  single    0.930  0.020  1.080
 816  CAO  H11  single    0.970  0.020  1.090
 816  CAO  H12  single    0.970  0.020  1.090
 816  CAP  H13  single    0.930  0.020  1.080
 816  CAP  H14  single    0.930  0.020  1.080
 816  CAQ  H16  single    0.930  0.020  1.080
 816  CAR  H18  single    0.970  0.020  1.090
 816  CAR  H19  single    0.970  0.020  1.090
 816  CAS  H20  single    0.970  0.020  1.090
 816  CAS  H21  single    0.970  0.020  1.090
 816  CAT  H22  single    0.970  0.020  1.090
 816  CAT  H23  single    0.970  0.020  1.090
 816  CAV  H24  single    0.970  0.020  1.090
 816  CAV  H25  single    0.970  0.020  1.090
 816  CBN  H26  single    0.970  0.020  1.090
 816  NAB  H27  single    0.860  0.020  1.020
 816  NAB  H28  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
 816  NBP  C4   N3   126.92  3.000
 816  NBP  C4   C5   106.69  3.000
 816  N3   C4   C5   126.38  3.000
 816  CBJ  C5   C6   140.06  3.000
 816  CBJ  C5   C4   104.51  3.000
 816  C6   C5   C4   115.29  3.000
 816  NAB  C6   N1   117.82  3.000
 816  N1   C6   C5   118.59  3.000
 816  NAB  C6   C5   123.59  3.000
 816  C2   N1   C6   119.05  3.000
 816  C2   N3   C4   112.08  3.000
 816  H1   C2   N3   116.19  3.000
 816  H1   C2   N1   115.34  3.000
 816  N3   C2   N1   128.47  3.000
 816  H5   CAH  CAK  120.19  3.000
 816  H5   CAH  CAJ  120.32  3.000
 816  CAK  CAH  CAJ  119.49  3.000
 816  H6   CAJ  CBD  120.28  3.000
 816  H6   CAJ  CAH  120.90  3.000
 816  CBD  CAJ  CAH  118.82  3.000
 816  H7   CAK  CBG  121.57  3.000
 816  H7   CAK  CAH  120.74  3.000
 816  CBG  CAK  CAH  117.69  3.000
 816  H8   CAL  CBH  120.31  3.000
 816  H8   CAL  CAM  118.45  3.000
 816  CBH  CAL  CAM  121.21  3.000
 816  H9   CAM  CBI  120.81  3.000
 816  H9   CAM  CAL  118.86  3.000
 816  CBI  CAM  CAL  120.33  3.000
 816  H10  CAN  CBH  120.11  3.000
 816  H10  CAN  CBF  119.62  3.000
 816  CBH  CAN  CBF  120.27  3.000
 816  H12  CAO  H11  106.97  3.000
 816  H12  CAO  CAS  109.28  3.000
 816  H11  CAO  CAS  109.52  3.000
 816  H12  CAO  CAR  110.36  3.000
 816  H11  CAO  CAR  109.88  3.000
 816  CAS  CAO  CAR  110.76  3.000
 816  H16  CAQ  CBC  120.12  3.000
 816  H16  CAQ  CAP  119.12  3.000
 816  CBC  CAQ  CAP  120.74  3.000
 816  H19  CAR  H18  107.19  3.000
 816  H19  CAR  CBN  109.21  3.000
 816  H18  CAR  CBN  109.61  3.000
 816  H19  CAR  CAO  109.59  3.000
 816  H18  CAR  CAO  110.57  3.000
 816  CBN  CAR  CAO  110.60  3.000
 816  H21  CAS  H20  107.67  3.000
 816  H21  CAS  NBO  109.68  3.000
 816  H20  CAS  NBO  107.69  3.000
 816  H21  CAS  CAO  111.51  3.000
 816  H20  CAS  CAO  109.93  3.000
 816  NBO  CAS  CAO  110.26  3.000
 816  H25  CAV  H24  107.26  3.000
 816  H25  CAV  NBO  108.83  3.000
 816  H24  CAV  NBO  111.77  3.000
 816  H25  CAV  CBN  109.61  3.000
 816  H24  CAV  CBN  109.56  3.000
 816  NBO  CAV  CBN  109.76  3.000
 816  NAY  CBD  CAJ  121.55  3.000
 816  CAJ  CBD  CAA  121.40  3.000
 816  NAY  CBD  CAA  117.05  3.000
 816  CLA  CBF  CBI  118.75  3.000
 816  CBI  CBF  CAN  121.38  3.000
 816  CLA  CBF  CAN  119.87  3.000
 816  NAY  CBG  CAT  113.83  3.000
 816  CAT  CBG  CAK  123.24  3.000
 816  NAY  CBG  CAK  122.92  3.000
 816  CBJ  CBH  CAN  119.67  3.000
 816  CBJ  CBH  CAL  121.75  3.000
 816  CAN  CBH  CAL  118.54  3.000
 816  OBA  CBI  CBF  116.60  3.000
 816  OBA  CBI  CAM  125.13  3.000
 816  CBF  CBI  CAM  118.27  3.000
 816  NAZ  CBJ  CBH  120.01  3.000
 816  NAZ  CBJ  C5   109.72  3.000
 816  CBH  CBJ  C5   130.27  3.000
 816  H26  CBN  NBP  105.86  3.000
 816  H26  CBN  CAV  108.50  3.000
 816  NBP  CBN  CAV  109.57  3.000
 816  H26  CBN  CAR  109.55  3.000
 816  CAV  CBN  CAR  111.39  3.000
 816  NBP  CBN  CAR  111.77  3.000
 816  H28  NAB  H27  117.32  3.000
 816  H28  NAB  C6   118.98  3.000
 816  H27  NAB  C6   121.60  3.000
 816  CBG  NAY  CBD  119.54  3.000
 816  NBP  NAZ  CBJ  107.73  3.000
 816  CBC  NBO  CAV  125.00  3.000
 816  CBC  NBO  CAS  119.83  3.000
 816  CAV  NBO  CAS  112.53  3.000
 816  NAZ  NBP  CBN  120.63  3.000
 816  CBN  NBP  C4   127.97  3.000
 816  NAZ  NBP  C4   111.35  3.000
 816  CBI  OBA  CAT  119.37  3.000
 816  OAE  CBC  NBO  121.94  3.000
 816  OAE  CBC  CAQ  120.35  3.000
 816  NBO  CBC  CAQ  117.69  3.000
 816  H23  CAT  H22  107.47  3.000
 816  H23  CAT  OBA  110.81  3.000
 816  H22  CAT  OBA  110.94  3.000
 816  H23  CAT  CBG  109.23  3.000
 816  H22  CAT  CBG  109.42  3.000
 816  OBA  CAT  CBG  108.94  3.000
 816  H4   CAA  H3   108.61  3.000
 816  H4   CAA  H2   107.22  3.000
 816  H3   CAA  H2   107.74  3.000
 816  H4   CAA  CBD  111.00  3.000
 816  H3   CAA  CBD  111.70  3.000
 816  H2   CAA  CBD  110.40  3.000
 816  H14  CAP  H13  116.97  3.000
 816  H14  CAP  CAQ  120.85  3.000
 816  H13  CAP  CAQ  122.18  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
 816  CONST_01  N1   C6   C5   C4      0.00   0.0  0
 816  CONST_02  CBH  CBJ  C5   C4    180.00   0.0  0
 816  CONST_03  NAZ  CBJ  C5   C4      0.00   0.0  0
 816  CONST_04  N1   C2   N3   C4      0.00   0.0  0
 816  CONST_05  CBJ  NAZ  NBP  C4      0.00   0.0  0
 816  CONST_06  C2   N1   C6   C5      0.00   0.0  0
 816  CONST_07  C2   N3   C4   C5      0.00   0.0  0
 816  CONST_08  NAZ  NBP  C4   C5      0.00   0.0  0
 816  CONST_11  NBP  NAZ  CBJ  C5      0.00   0.0  0
 816  CONST_12  N3   C2   N1   C6      0.00   0.0  0
 816  CONST_13  N3   C4   C5   C6      0.00   0.0  0
 816  CONST_14  NBP  C4   C5   C6    180.00   0.0  0
 816  CONST_15  CBH  CBJ  C5   C6      0.00   0.0  0
 816  CONST_16  NAZ  CBJ  C5   C6    180.00   0.0  0
 816  CONST_17  CBJ  C5   C6   N1    180.00   0.0  0
 816  CONST_18  CBJ  C5   C4   N3    180.00   0.0  0
 816  CONST_19  NAZ  NBP  C4   N3    180.00   0.0  0
 816  CONST_20  NBP  C4   N3   C2    180.00   0.0  0
 816  CONST_21  NAY  CBD  CAJ  CAH     0.00   0.0  0
 816  CONST_22  NAY  CBG  CAK  CAH     0.00   0.0  0
 816  CONST_23  CBG  NAY  CBD  CAJ     0.00   0.0  0
 816  CONST_24  CBG  CAK  CAH  CAJ     0.00   0.0  0
 816  CONST_25  CBD  NAY  CBG  CAK     0.00   0.0  0
 816  CONST_26  CBD  CAJ  CAH  CAK     0.00   0.0  0
 816  CONST_27  CBF  CAN  CBH  CAL     0.00   0.0  0
 816  CONST_29  CBF  CBI  CAM  CAL     0.00   0.0  0
 816  CONST_30  CAN  CBF  CBI  CAM     0.00   0.0  0
 816  CONST_31  CAN  CBH  CAL  CAM     0.00   0.0  0
 816  CONST_32  CBJ  CBH  CAL  CAM   180.00   0.0  0
 816  CONST_34  CBJ  CBH  CAN  CBF   180.00   0.0  0
 816  CONST_35  CBI  CBF  CAN  CBH     0.00   0.0  0
 816  CONST_36  NBP  NAZ  CBJ  CBH   180.00   0.0  0
 816  CONST_37  CBI  CAM  CAL  CBH     0.00   0.0  0
 816  CONST_38  NBP  C4   C5   CBJ     0.00   0.0  0
 816  CONST_39  CBN  NBP  C4   C5    180.00   0.0  0
 816  CONST_40  CBN  NBP  C4   N3      0.00   0.0  0
 816  CONST_41  CBN  NBP  NAZ  CBJ   180.00   0.0  0
 816  CONST_42  NAB  C6   C5   C4    180.00   0.0  0
 816  CONST_43  NAB  C6   N1   C2    180.00   0.0  0
 816  CONST_44  CBG  NAY  CBD  CAA   180.00   0.0  0
 816  CONST_45  CAH  CAJ  CBD  CAA   180.00   0.0  0
 816  CONST_46  CAT  CBG  CAK  CAH   180.00   0.0  0
 816  CONST_47  OBA  CBI  CAM  CAL   180.00   0.0  0
 816  CONST_48  CLA  CBF  CBI  CAM   180.00   0.0  0
 816  CONST_49  OBA  CBI  CBF  CAN   180.00   0.0  0
 816  CONST_50  CBD  NAY  CBG  CAT   180.00   0.0  0
 816  CONST_51  CLA  CBF  CAN  CBH   180.00   0.0  0
 816  CONST_52  NAB  C6   C5   CBJ     0.00   0.0  0
 816  CONST_53  H1   C2   N3   C4    180.00   0.0  0
 816  CONST_54  H7   CAK  CAH  CAJ   180.00   0.0  0
 816  CONST_55  H6   CAJ  CAH  CAK   180.00   0.0  0
 816  CONST_56  H10  CAN  CBH  CAL   180.00   0.0  0
 816  CONST_57  H8   CAL  CBH  CAN   180.00   0.0  0
 816  CONST_58  H5   CAH  CAJ  CBD   180.00   0.0  0
 816  CONST_59  H9   CAM  CBI  CBF   180.00   0.0  0
 816  CONST_60  CAS  NBO  CBC  CAQ   180.00   0.0  0
 816  CONST_62  OAE  CBC  NBO  CAS     0.00   0.0  0
 816  CONST_64  H27  NAB  C6   C5      0.00   0.0  0
 816  CONST_65  H28  NAB  C6   C5    180.00   0.0  0
 816  Var_01    CAV  NBO  CAS  CAO    61.34  30.0  1
 816  Var_02    NBO  CAS  CAO  CAR   -56.25  30.0  1
 816  Var_03    CBN  CAR  CAO  CAS    52.30  30.0  1
 816  Var_04    CBN  CAV  NBO  CAS   -60.36  30.0  1
 816  Var_05    OBA  CAT  CBG  CAK     5.51  30.0  2
 816  Var_06    CBF  CBI  OBA  CAT   179.72  30.0  2
 816  Var_07    H2   CAA  CBD  CAJ  -104.97  30.0  2
 816  Var_08    NBO  CBC  CAQ  CAP  -160.61  30.0  2
 816  Var_09    H13  CAP  CAQ  CBC     1.40   0.0  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
 816  chir_01  CBN  NBP  CAR  CAV  positiv

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
 816  plan-1  CAH  0.020
 816  plan-1  CAJ  0.020
 816  plan-1  CAK  0.020
 816  plan-1  CBD  0.020
 816  plan-1  CBG  0.020
 816  plan-1  NAY  0.020
 816  plan-1  H5   0.020
 816  plan-1  H6   0.020
 816  plan-1  H7   0.020
 816  plan-1  CAT  0.020
 816  plan-1  CAA  0.020
 816  plan-2  CAL  0.020
 816  plan-2  CAM  0.020
 816  plan-2  CAN  0.020
 816  plan-2  CBF  0.020
 816  plan-2  CBH  0.020
 816  plan-2  CBI  0.020
 816  plan-2  CBJ  0.020
 816  plan-2  OBA  0.020
 816  plan-2  H8   0.020
 816  plan-2  H9   0.020
 816  plan-2  H10  0.020
 816  plan-2  CLA  0.020
 816  plan-3  C4   0.020
 816  plan-3  C5   0.020
 816  plan-3  C6   0.020
 816  plan-3  N1   0.020
 816  plan-3  N3   0.020
 816  plan-3  C2   0.020
 816  plan-3  CBH  0.020
 816  plan-3  CBJ  0.020
 816  plan-3  CBN  0.020
 816  plan-3  NAB  0.020
 816  plan-3  NAZ  0.020
 816  plan-3  NBP  0.020
 816  plan-3  H1   0.020
 816  plan-4  C6   0.020
 816  plan-4  NAB  0.020
 816  plan-4  H27  0.020
 816  plan-4  H28  0.020
 816  plan-5  CAQ  0.020
 816  plan-5  CAS  0.020
 816  plan-5  CAV  0.020
 816  plan-5  NBO  0.020
 816  plan-5  OAE  0.020
 816  plan-5  CBC  0.020
 816  plan-6  CAQ  0.020
 816  plan-6  H13  0.020
 816  plan-6  H14  0.020
 816  plan-6  H16  0.020
 816  plan-6  CBC  0.020
 816  plan-6  CAP  0.020

