# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 06:58:02 2020
#   Inital geometry file: a 142 line input string
#   Ligand name: N~3~-(tetrahydro-2H-pyran-4-yl)-N~6~-[5-(tetrahydro-2H-pyran-4-ylmethyl)[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-indazole-3,6-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CC(CCO1)Cc2cccc3nc(Nc4ccc5c([nH]nc5NC6CCOCC6)c4)nn23
#
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
 3RT  3RT  N~3~-(tetrahydro-2H-pyran-4-yl)-N~6~-[5-(tetrahydro-2H-pyran-4-ylmethyl)[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-indazole-3,6-diamine  ligand  62  33  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_3RT
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
 3RT  C1   C  CH2   0  -0.506  -5.9325  -0.6060  -0.9118
 3RT  C2   C  CR56  0   0.603  -2.8916  -2.0014   0.8062
 3RT  C3   C  CR6   0   0.419  -5.0887  -1.4951  -0.0572
 3RT  C4   C  CR16  0  -0.429  -5.5789  -2.5488   0.6693
 3RT  C5   C  CR16  0  -0.127  -4.7368  -3.3330   1.4780
 3RT  C6   C  CR16  0  -0.438  -3.3935  -3.0726   1.5544
 3RT  N1   N  N     0  -0.420  -3.7558  -1.2559   0.0446
 3RT  N2   N  N     0  -0.555  -1.6622  -1.5112   0.6694
 3RT  N3   N  N     0  -0.348  -3.0818  -0.2829  -0.5882
 3RT  O1   O  O2    0  -0.484   9.8099   0.7550   0.4915
 3RT  C7   C  CR5   0   0.575  -1.8369  -0.4870  -0.1747
 3RT  C8   C  CR6   0   0.358   0.5213   0.2352  -0.4969
 3RT  C9   C  CR16  0  -0.374   1.2717   1.2583  -1.1411
 3RT  C10  C  CR16  0  -0.306   2.6432   1.2614  -1.1245
 3RT  C11  C  CR56  0  -0.175   3.3101   0.2332  -0.4520
 3RT  C12  C  CR56  0   0.482   2.5605  -0.7683   0.1846
 3RT  C13  C  CR16  0  -0.409   1.1605  -0.7894   0.1820
 3RT  C14  C  CR5   0   0.453   4.6724  -0.1399  -0.2231
 3RT  C15  C  CH1   0  -0.086   7.1062   0.1195  -0.3064
 3RT  O2   O  O2    0  -0.484  -7.4120   3.1728   0.5238
 3RT  C21  C  CH2   0  -0.444  -5.7979   1.3603   0.7165
 3RT  C22  C  CH2   0  -0.177  -6.6273   2.4201   1.4237
 3RT  C23  C  CH2   0  -0.181  -8.3042   2.3623  -0.2103
 3RT  C24  C  CH2   0  -0.444  -7.5785   1.2950  -1.0132
 3RT  C20  C  CH1   0  -0.248  -6.7033   0.4401  -0.0993
 3RT  N4   N  NH1   0  -0.803  -0.8546   0.3461  -0.6154
 3RT  N6   N  NR15  0  -0.583   3.4550  -1.6199   0.7197
 3RT  N5   N  N     0  -0.312   4.7378  -1.2412   0.4830
 3RT  N7   N  NH1   0  -0.687   5.7744   0.5014  -0.7279
 3RT  C16  C  CH2   0  -0.462   8.1355   0.6899  -1.2744
 3RT  C17  C  CH2   0  -0.184   9.5402   0.3202  -0.8233
 3RT  C18  C  CH2   0  -0.184   8.9117   0.1997   1.4281
 3RT  C19  C  CH2   0  -0.460   7.4658   0.5557   1.1154
 3RT  H1   H  HCH2  0   0.265  -5.3158  -0.1112  -1.6636
 3RT  H2   H  HCH2  0   0.271  -6.6499  -1.2335  -1.4454
 3RT  H3   H  HCR6  0   0.277  -6.6354  -2.7699   0.6083
 3RT  H4   H  HCR6  0   0.278  -5.1595  -4.1543   2.0404
 3RT  H5   H  HCR6  0   0.281  -2.7222  -3.6592   2.1645
 3RT  H6   H  HCR6  0   0.264   0.7417   2.0492  -1.6575
 3RT  H7   H  HCR6  0   0.253   3.1849   2.0525  -1.6277
 3RT  H8   H  HCR6  0   0.292   0.6091  -1.5717   0.6795
 3RT  H9   H  HCH1  0   0.234   7.1590  -0.9731  -0.3581
 3RT  H10  H  HCH2  0   0.226  -5.0646   1.8366   0.0585
 3RT  H11  H  HCH2  0   0.237  -5.2364   0.7992   1.4687
 3RT  H12  H  HCH2  0   0.235  -5.9841   3.1264   1.9514
 3RT  H13  H  HCH2  0   0.193  -7.2697   1.9355   2.1749
 3RT  H14  H  HCH2  0   0.194  -9.0253   1.8789   0.4665
 3RT  H15  H  HCH2  0   0.235  -8.8686   3.0249  -0.8685
 3RT  H16  H  HCH2  0   0.238  -8.3145   0.6764  -1.5337
 3RT  H17  H  HCH2  0   0.224  -6.9558   1.7679  -1.7801
 3RT  H18  H  HCH1  0   0.233  -7.3623  -0.0931   0.5986
 3RT  H19  H  HNH1  0   0.411  -1.1862   1.1041  -1.1915
 3RT  H20  H  HNR5  0   0.405   3.2770  -2.4552   1.2494
 3RT  H21  H  HNH1  0   0.373   5.6506   1.4960  -0.8505
 3RT  H22  H  HCH2  0   0.244   7.9659   0.3053  -2.2828
 3RT  H23  H  HCH2  0   0.226   8.0362   1.7801  -1.3208
 3RT  H24  H  HCH2  0   0.237  10.2869   0.7812  -1.4719
 3RT  H25  H  HCH2  0   0.197   9.6675  -0.7704  -0.8981
 3RT  H26  H  HCH2  0   0.197   9.0217  -0.8949   1.4573
 3RT  H27  H  HCH2  0   0.237   9.1987   0.5812   2.4092
 3RT  H28  H  HCH2  0   0.222   7.3241   1.6377   1.2074
 3RT  H29  H  HCH2  0   0.242   6.8108   0.0756   1.8450

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
 3RT  C24  C23  single    1.520  0.020  1.520
 3RT  C24  C20  single    1.527  0.020  1.527
 3RT  C1   C20  single    1.533  0.020  1.533
 3RT  C1   C3   single    1.494  0.020  1.494
 3RT  C23  O2   single    1.411  0.020  1.411
 3RT  O2   C22  single    1.411  0.020  1.411
 3RT  C20  C21  single    1.527  0.020  1.527
 3RT  N5   N6   aromatic  1.358  0.020  1.358
 3RT  N5   C14  aromatic  1.310  0.020  1.310
 3RT  C21  C22  single    1.520  0.020  1.520
 3RT  C17  C16  single    1.521  0.020  1.521
 3RT  C17  O1   single    1.411  0.020  1.411
 3RT  N6   C12  aromatic  1.346  0.020  1.346
 3RT  C3   C4   aromatic  1.371  0.020  1.371
 3RT  C3   N1   aromatic  1.358  0.020  1.358
 3RT  C15  C16  single    1.524  0.020  1.524
 3RT  C15  N7   single    1.448  0.020  1.448
 3RT  C15  C19  single    1.530  0.020  1.530
 3RT  C4   C5   aromatic  1.407  0.020  1.407
 3RT  C14  N7   single    1.371  0.020  1.371
 3RT  C14  C11  aromatic  1.431  0.020  1.431
 3RT  C18  O1   single    1.412  0.020  1.412
 3RT  C18  C19  single    1.522  0.020  1.522
 3RT  C12  C11  aromatic  1.404  0.020  1.404
 3RT  C12  C13  aromatic  1.400  0.020  1.400
 3RT  N1   N3   aromatic  1.342  0.020  1.342
 3RT  N1   C2   aromatic  1.372  0.020  1.372
 3RT  C5   C6   aromatic  1.370  0.020  1.370
 3RT  C11  C10  aromatic  1.398  0.020  1.398
 3RT  N3   C7   aromatic  1.328  0.020  1.328
 3RT  C13  C8   aromatic  1.385  0.020  1.385
 3RT  C10  C9   aromatic  1.372  0.020  1.372
 3RT  C2   C6   aromatic  1.400  0.020  1.400
 3RT  C2   N2   aromatic  1.331  0.020  1.331
 3RT  C8   C9   aromatic  1.423  0.020  1.423
 3RT  C8   N4   single    1.385  0.020  1.385
 3RT  C7   N2   aromatic  1.339  0.020  1.339
 3RT  C7   N4   single    1.361  0.020  1.361
 3RT  C1   H1   single    0.970  0.020  1.090
 3RT  C1   H2   single    0.970  0.020  1.090
 3RT  C4   H3   single    0.930  0.020  1.080
 3RT  C5   H4   single    0.930  0.020  1.080
 3RT  C6   H5   single    0.930  0.020  1.080
 3RT  C9   H6   single    0.930  0.020  1.080
 3RT  C10  H7   single    0.930  0.020  1.080
 3RT  C13  H8   single    0.930  0.020  1.080
 3RT  C15  H9   single    0.970  0.020  1.090
 3RT  C21  H10  single    0.970  0.020  1.090
 3RT  C21  H11  single    0.970  0.020  1.090
 3RT  C22  H12  single    0.970  0.020  1.090
 3RT  C22  H13  single    0.970  0.020  1.090
 3RT  C23  H14  single    0.970  0.020  1.090
 3RT  C23  H15  single    0.970  0.020  1.090
 3RT  C24  H16  single    0.970  0.020  1.090
 3RT  C24  H17  single    0.970  0.020  1.090
 3RT  C20  H18  single    0.970  0.020  1.090
 3RT  N4   H19  single    0.860  0.020  1.020
 3RT  N6   H20  single    0.860  0.020  1.020
 3RT  N7   H21  single    0.890  0.020  1.040
 3RT  C16  H22  single    0.970  0.020  1.090
 3RT  C16  H23  single    0.970  0.020  1.090
 3RT  C17  H24  single    0.970  0.020  1.090
 3RT  C17  H25  single    0.970  0.020  1.090
 3RT  C18  H26  single    0.970  0.020  1.090
 3RT  C18  H27  single    0.970  0.020  1.090
 3RT  C19  H28  single    0.970  0.020  1.090
 3RT  C19  H29  single    0.970  0.020  1.090

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
 3RT  H2   C1   H1   107.16  3.000
 3RT  H2   C1   C20  108.71  3.000
 3RT  H1   C1   C20  109.88  3.000
 3RT  H2   C1   C3   107.97  3.000
 3RT  H1   C1   C3   110.17  3.000
 3RT  C20  C1   C3   112.77  3.000
 3RT  N2   C2   N1   108.95  3.000
 3RT  N2   C2   C6   131.92  3.000
 3RT  N1   C2   C6   119.13  3.000
 3RT  N1   C3   C4   116.53  3.000
 3RT  N1   C3   C1   119.49  3.000
 3RT  C4   C3   C1   123.96  3.000
 3RT  H3   C4   C5   120.23  3.000
 3RT  H3   C4   C3   118.48  3.000
 3RT  C5   C4   C3   121.29  3.000
 3RT  H4   C5   C6   119.90  3.000
 3RT  H4   C5   C4   119.24  3.000
 3RT  C6   C5   C4   120.86  3.000
 3RT  H5   C6   C5   122.51  3.000
 3RT  H5   C6   C2   119.65  3.000
 3RT  C5   C6   C2   117.84  3.000
 3RT  N3   N1   C3   125.82  3.000
 3RT  N3   N1   C2   109.83  3.000
 3RT  C3   N1   C2   124.34  3.000
 3RT  C7   N2   C2   103.07  3.000
 3RT  C7   N3   N1   102.27  3.000
 3RT  C18  O1   C17  112.05  3.000
 3RT  N4   C7   N3   118.80  3.000
 3RT  N4   C7   N2   125.32  3.000
 3RT  N3   C7   N2   115.88  3.000
 3RT  N4   C8   C13  124.01  3.000
 3RT  N4   C8   C9   115.31  3.000
 3RT  C13  C8   C9   120.68  3.000
 3RT  H6   C9   C10  119.57  3.000
 3RT  H6   C9   C8   118.87  3.000
 3RT  C10  C9   C8   121.56  3.000
 3RT  H7   C10  C11  121.49  3.000
 3RT  H7   C10  C9   119.75  3.000
 3RT  C11  C10  C9   118.76  3.000
 3RT  C14  C11  C12  104.46  3.000
 3RT  C12  C11  C10  119.23  3.000
 3RT  C14  C11  C10  136.30  3.000
 3RT  N6   C12  C13  130.97  3.000
 3RT  C13  C12  C11  122.95  3.000
 3RT  N6   C12  C11  106.07  3.000
 3RT  H8   C13  C12  121.42  3.000
 3RT  H8   C13  C8   121.77  3.000
 3RT  C12  C13  C8   116.81  3.000
 3RT  N7   C14  N5   123.47  3.000
 3RT  N7   C14  C11  125.75  3.000
 3RT  N5   C14  C11  110.67  3.000
 3RT  H9   C15  C19  108.48  3.000
 3RT  H9   C15  C16  108.11  3.000
 3RT  C19  C15  C16  108.96  3.000
 3RT  H9   C15  N7   107.08  3.000
 3RT  C19  C15  N7   114.29  3.000
 3RT  C16  C15  N7   109.73  3.000
 3RT  C23  O2   C22  112.14  3.000
 3RT  H11  C21  H10  107.03  3.000
 3RT  H11  C21  C20  111.27  3.000
 3RT  H10  C21  C20  109.78  3.000
 3RT  H11  C21  C22  108.53  3.000
 3RT  H10  C21  C22  109.99  3.000
 3RT  C20  C21  C22  110.19  3.000
 3RT  H13  C22  H12  107.39  3.000
 3RT  H13  C22  C21  109.21  3.000
 3RT  H12  C22  C21  110.77  3.000
 3RT  H13  C22  O2   110.21  3.000
 3RT  H12  C22  O2   106.91  3.000
 3RT  C21  C22  O2   112.24  3.000
 3RT  H15  C23  H14  107.38  3.000
 3RT  H15  C23  C24  110.77  3.000
 3RT  H14  C23  C24  109.23  3.000
 3RT  H15  C23  O2   106.97  3.000
 3RT  H14  C23  O2   110.27  3.000
 3RT  C24  C23  O2   112.10  3.000
 3RT  H17  C24  H16  107.08  3.000
 3RT  H17  C24  C20  109.57  3.000
 3RT  H16  C24  C20  110.73  3.000
 3RT  H17  C24  C23  109.77  3.000
 3RT  H16  C24  C23  109.11  3.000
 3RT  C20  C24  C23  110.52  3.000
 3RT  H18  C20  C24  107.96  3.000
 3RT  H18  C20  C21  107.99  3.000
 3RT  C24  C20  C21  108.80  3.000
 3RT  H18  C20  C1   107.90  3.000
 3RT  C21  C20  C1   113.35  3.000
 3RT  C24  C20  C1   110.68  3.000
 3RT  H19  N4   C8   115.83  3.000
 3RT  H19  N4   C7   114.06  3.000
 3RT  C8   N4   C7   129.79  3.000
 3RT  H20  N6   N5   119.40  3.000
 3RT  H20  N6   C12  128.15  3.000
 3RT  N5   N6   C12  112.45  3.000
 3RT  N6   N5   C14  106.33  3.000
 3RT  H21  N7   C15  114.07  3.000
 3RT  H21  N7   C14  114.01  3.000
 3RT  C15  N7   C14  120.57  3.000
 3RT  H23  C16  H22  107.28  3.000
 3RT  H23  C16  C17  109.76  3.000
 3RT  H22  C16  C17  109.36  3.000
 3RT  H23  C16  C15  109.76  3.000
 3RT  H22  C16  C15  110.47  3.000
 3RT  C17  C16  C15  110.15  3.000
 3RT  H25  C17  H24  107.40  3.000
 3RT  H25  C17  C16  109.12  3.000
 3RT  H24  C17  C16  110.67  3.000
 3RT  H25  C17  O1   110.28  3.000
 3RT  H24  C17  O1   107.03  3.000
 3RT  C16  C17  O1   112.21  3.000
 3RT  H27  C18  H26  107.32  3.000
 3RT  H27  C18  C19  110.67  3.000
 3RT  H26  C18  C19  109.46  3.000
 3RT  H27  C18  O1   106.96  3.000
 3RT  H26  C18  O1   110.20  3.000
 3RT  C19  C18  O1   112.10  3.000
 3RT  H29  C19  H28  107.50  3.000
 3RT  H29  C19  C18  109.27  3.000
 3RT  H28  C19  C18  109.69  3.000
 3RT  H29  C19  C15  110.77  3.000
 3RT  H28  C19  C15  109.23  3.000
 3RT  C18  C19  C15  110.34  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
 3RT  CONST_01  C4   C3   N1   C2      0.00   0.0  0
 3RT  CONST_02  C7   N3   N1   C2      0.00   0.0  0
 3RT  CONST_03  C4   C5   C6   C2      0.00   0.0  0
 3RT  CONST_04  N3   C7   N2   C2      0.00   0.0  0
 3RT  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 3RT  CONST_06  C7   N3   N1   C3    180.00   0.0  0
 3RT  CONST_07  C6   C2   N1   C3      0.00   0.0  0
 3RT  CONST_08  N2   C2   N1   C3    180.00   0.0  0
 3RT  CONST_09  N3   N1   C3   C4    180.00   0.0  0
 3RT  CONST_10  N1   C3   C4   C5      0.00   0.0  0
 3RT  CONST_11  N1   C2   C6   C5      0.00   0.0  0
 3RT  CONST_12  N2   C2   C6   C5    180.00   0.0  0
 3RT  CONST_13  N3   N1   C2   C6    180.00   0.0  0
 3RT  CONST_14  C7   N2   C2   C6    180.00   0.0  0
 3RT  CONST_15  N2   C7   N3   N1      0.00   0.0  0
 3RT  CONST_16  C7   N2   C2   N1      0.00   0.0  0
 3RT  CONST_17  N3   N1   C2   N2      0.00   0.0  0
 3RT  CONST_18  N6   C12  C13  C8    180.00   0.0  0
 3RT  CONST_19  C11  C12  C13  C8      0.00   0.0  0
 3RT  CONST_20  C11  C10  C9   C8      0.00   0.0  0
 3RT  CONST_21  C14  C11  C10  C9    180.00   0.0  0
 3RT  CONST_22  C12  C11  C10  C9      0.00   0.0  0
 3RT  CONST_23  C12  C13  C8   C9      0.00   0.0  0
 3RT  CONST_24  N5   C14  C11  C10   180.00   0.0  0
 3RT  CONST_25  N6   C12  C11  C10   180.00   0.0  0
 3RT  CONST_26  C13  C12  C11  C10     0.00   0.0  0
 3RT  CONST_27  C13  C8   C9   C10     0.00   0.0  0
 3RT  CONST_28  N6   N5   C14  C11     0.00   0.0  0
 3RT  CONST_29  N5   N6   C12  C11     0.00   0.0  0
 3RT  CONST_30  C14  N5   N6   C12     0.00   0.0  0
 3RT  CONST_31  N5   C14  C11  C12     0.00   0.0  0
 3RT  CONST_32  N5   N6   C12  C13   180.00   0.0  0
 3RT  CONST_33  C14  C11  C12  C13   180.00   0.0  0
 3RT  CONST_34  N6   C12  C11  C14     0.00   0.0  0
 3RT  CONST_35  C5   C4   C3   C1    180.00   0.0  0
 3RT  CONST_36  N3   N1   C3   C1      0.00   0.0  0
 3RT  CONST_37  C2   N1   C3   C1    180.00   0.0  0
 3RT  CONST_38  N4   C7   N2   C2    180.00   0.0  0
 3RT  CONST_39  N4   C7   N3   N1    180.00   0.0  0
 3RT  CONST_40  N7   C14  C11  C10     0.00   0.0  0
 3RT  CONST_41  N4   C8   C9   C10   180.00   0.0  0
 3RT  CONST_42  N7   C14  C11  C12   180.00   0.0  0
 3RT  CONST_43  N4   C8   C13  C12   180.00   0.0  0
 3RT  CONST_44  N7   C14  N5   N6    180.00   0.0  0
 3RT  CONST_45  C15  N7   C14  C11   180.00   0.0  0
 3RT  CONST_46  N5   C14  N7   C15     0.00   0.0  0
 3RT  CONST_47  H4   C5   C6   C2    180.00   0.0  0
 3RT  CONST_48  H5   C6   C5   C4    180.00   0.0  0
 3RT  CONST_49  H3   C4   C5   C6    180.00   0.0  0
 3RT  CONST_50  H7   C10  C9   C8    180.00   0.0  0
 3RT  CONST_51  H8   C13  C8   C9    180.00   0.0  0
 3RT  CONST_52  H20  N6   C12  C11   180.00   0.0  0
 3RT  CONST_53  H6   C9   C10  C11   180.00   0.0  0
 3RT  Var_01    C15  C16  C17  O1    -56.65  30.0  1
 3RT  Var_02    C15  C19  C18  O1     56.01  30.0  1
 3RT  Var_03    C20  C24  C23  O2     56.10  30.0  1
 3RT  Var_04    C20  C21  C22  O2    -56.50  30.0  1
 3RT  Var_05    C24  C23  O2   C22   -58.78  30.0  1
 3RT  Var_06    C19  C18  O1   C17   -58.99  30.0  1
 3RT  Var_07    C20  C1   C3   C4     78.51  30.0  2
 3RT  Var_08    C8   N4   C7   N2     11.31  30.0  2
 3RT  Var_09    C13  C8   N4   C7     -2.75  30.0  2
 3RT  Var_10    H12  C22  O2   C23  -179.24  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
 3RT  chir_01  C15  C16  N7  C19  positiv
 3RT  chir_02  C20  C24  C1  C21  negativ

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
 3RT  plan-1  C14  0.020
 3RT  plan-1  C15  0.020
 3RT  plan-1  N7   0.020
 3RT  plan-1  H21  0.020
 3RT  plan-2  C1   0.020
 3RT  plan-2  C2   0.020
 3RT  plan-2  C3   0.020
 3RT  plan-2  C4   0.020
 3RT  plan-2  C5   0.020
 3RT  plan-2  C6   0.020
 3RT  plan-2  N1   0.020
 3RT  plan-2  N2   0.020
 3RT  plan-2  N3   0.020
 3RT  plan-2  C7   0.020
 3RT  plan-2  N4   0.020
 3RT  plan-2  H3   0.020
 3RT  plan-2  H4   0.020
 3RT  plan-2  H5   0.020
 3RT  plan-3  C8   0.020
 3RT  plan-3  C9   0.020
 3RT  plan-3  C10  0.020
 3RT  plan-3  C11  0.020
 3RT  plan-3  C12  0.020
 3RT  plan-3  C13  0.020
 3RT  plan-3  C14  0.020
 3RT  plan-3  N4   0.020
 3RT  plan-3  N6   0.020
 3RT  plan-3  N5   0.020
 3RT  plan-3  N7   0.020
 3RT  plan-3  H6   0.020
 3RT  plan-3  H7   0.020
 3RT  plan-3  H8   0.020
 3RT  plan-3  H20  0.020

