# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 13:41:25 2022
#   Inital geometry file: a 147 line input string
#   Ligand name: 6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7(8H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)C1=C(C)c2cnc(Nc3ccc(cn3)N4CCNCC4)nc2N(C5CCCC5)C1=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
 LQQ  LQQ  6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7(8H)-one  ligand  62  33  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_LQQ
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
 LQQ  O01   O  O     0  -0.371  32.3140  28.6617  60.3527
 LQQ  C02   C  C     0   0.345  32.9561  27.6675  60.1121
 LQQ  C01   C  CH3   0  -0.768  34.2971  27.6847  59.4482
 LQQ  C03   C  CR6   0  -0.320  32.4420  26.3109  60.5080
 LQQ  C04   C  CR6   0   0.247  32.5980  25.7827  61.7425
 LQQ  C05   C  CH3   0  -0.769  33.3408  26.4743  62.8414
 LQQ  C06   C  CR66  0  -0.168  32.0359  24.4868  61.9769
 LQQ  C07   C  CR16  0  -0.052  32.1226  23.8037  63.1934
 LQQ  N01   N  N     0  -0.460  31.6103  22.6170  63.4026
 LQQ  C08   C  CR6   0   0.626  30.9700  22.0587  62.3587
 LQQ  N02   N  N     0  -0.523  30.8229  22.6018  61.1621
 LQQ  C09   C  CR66  0   0.606  31.3481  23.8028  60.9585
 LQQ  N03   N  NR6   0  -0.620  31.2106  24.3716  59.7183
 LQQ  C10   C  CH1   0  -0.123  30.5134  23.6485  58.6441
 LQQ  C11   C  CH2   0  -0.444  29.3108  24.3890  58.0074
 LQQ  C12   C  CH2   0  -0.438  29.5514  24.3212  56.4959
 LQQ  C13   C  CH2   0  -0.453  30.4606  23.1060  56.3113
 LQQ  C14   C  CH2   0  -0.445  31.4247  23.2025  57.4901
 LQQ  C15   C  CR6   0   0.596  31.7447  25.6206  59.4420
 LQQ  O02   O  OC    0  -0.465  31.6306  26.1282  58.3350
 LQQ  N04   N  NH1   0  -0.729  30.4633  20.8335  62.6230
 LQQ  C16   C  CR6   0   0.444  29.7601  19.9240  61.8390
 LQQ  N05   N  N     0  -0.438  29.5991  18.7486  62.4380
 LQQ  C17   C  CR16  0  -0.126  28.9354  17.7874  61.8259
 LQQ  C18   C  CR6   0   0.274  28.3804  17.9063  60.5449
 LQQ  C19   C  CR16  0  -0.240  28.5545  19.1489  59.9324
 LQQ  C20   C  CR16  0  -0.359  29.2338  20.1698  60.5765
 LQQ  N06   N  NT    0  -0.513  27.6768  16.8488  59.9733
 LQQ  C21   C  CH2   0  -0.312  28.3428  15.5487  59.9696
 LQQ  C22   C  CH2   0  -0.323  27.3536  14.4422  59.6343
 LQQ  N07   N  NH1   0  -0.578  26.6329  14.6644  58.3948
 LQQ  C23   C  CH2   0  -0.319  26.0200  15.9790  58.4008
 LQQ  C24   C  CH2   0  -0.319  26.9840  17.1140  58.7254
 LQQ  H011  H  HCH3  0   0.270  35.0478  27.3294  60.1589
 LQQ  H012  H  HCH3  0   0.264  34.5712  28.6819  59.1098
 LQQ  H013  H  HCH3  0   0.271  34.3150  26.9916  58.6062
 LQQ  H051  H  HCH3  0   0.272  34.1982  25.8786  63.1581
 LQQ  H052  H  HCH3  0   0.272  32.7035  26.6133  63.7153
 LQQ  H053  H  HCH3  0   0.269  33.7104  27.4531  62.5470
 LQQ  H1    H  HCR6  0   0.284  32.6399  24.2561  64.0321
 LQQ  H10   H  HCH1  0   0.305  30.1341  22.7551  59.1242
 LQQ  H111  H  HCH2  0   0.248  29.1889  25.4094  58.3649
 LQQ  H112  H  HCH2  0   0.234  28.3954  23.8581  58.2743
 LQQ  H121  H  HCH2  0   0.227  30.0703  25.2200  56.1603
 LQQ  H122  H  HCH2  0   0.230  28.6239  24.2465  55.9269
 LQQ  H131  H  HCH2  0   0.237  30.9744  23.0966  55.3492
 LQQ  H132  H  HCH2  0   0.221  29.8754  22.1834  56.3741
 LQQ  H141  H  HCH2  0   0.239  31.9252  22.2607  57.7194
 LQQ  H142  H  HCH2  0   0.243  32.1941  23.9446  57.2810
 LQQ  H04   H  HNH1  0   0.407  30.6717  20.4898  63.5498
 LQQ  H17   H  HCR6  0   0.267  28.8254  16.8667  62.3884
 LQQ  H19   H  HCR6  0   0.280  28.1647  19.3457  58.9435
 LQQ  H20   H  HCR6  0   0.302  29.3507  21.1271  60.0990
 LQQ  H211  H  HCH2  0   0.252  28.7803  15.3469  60.9460
 LQQ  H212  H  HCH2  0   0.213  29.1647  15.5409  59.2361
 LQQ  H221  H  HCH2  0   0.224  26.6249  14.3571  60.4470
 LQQ  H222  H  HCH2  0   0.242  27.8863  13.4913  59.5794
 LQQ  H07   H  HNH1  0   0.342  27.2790  14.5990  57.6156
 LQQ  H231  H  HCH2  0   0.224  25.2144  15.9783  59.1420
 LQQ  H232  H  HCH2  0   0.243  25.5612  16.1695  57.4291
 LQQ  H241  H  HCH2  0   0.210  27.6921  17.2471  57.8906
 LQQ  H242  H  HCH2  0   0.249  26.4108  18.0390  58.8159

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
 LQQ  O01  C02   double    1.208  0.020  1.208
 LQQ  C02  C01   single    1.496  0.020  1.496
 LQQ  C02  C03   single    1.504  0.020  1.504
 LQQ  C01  H011  single    0.970  0.020  1.090
 LQQ  C01  H012  single    0.970  0.020  1.090
 LQQ  C01  H013  single    0.970  0.020  1.090
 LQQ  C03  C04   aromatic  1.352  0.020  1.352
 LQQ  C03  C15   aromatic  1.449  0.020  1.449
 LQQ  C04  C05   single    1.496  0.020  1.496
 LQQ  C04  C06   aromatic  1.432  0.020  1.432
 LQQ  C05  H051  single    0.970  0.020  1.090
 LQQ  C05  H052  single    0.970  0.020  1.090
 LQQ  C05  H053  single    0.970  0.020  1.090
 LQQ  C06  C07   aromatic  1.398  0.020  1.398
 LQQ  C06  C09   aromatic  1.406  0.020  1.406
 LQQ  C07  N01   aromatic  1.309  0.020  1.309
 LQQ  C07  H1    single    0.930  0.020  1.080
 LQQ  N01  C08   aromatic  1.346  0.020  1.346
 LQQ  C08  N02   aromatic  1.322  0.020  1.322
 LQQ  C08  N04   single    1.352  0.020  1.352
 LQQ  N02  C09   aromatic  1.327  0.020  1.327
 LQQ  C09  N03   aromatic  1.371  0.020  1.371
 LQQ  N03  C10   single    1.471  0.020  1.471
 LQQ  N03  C15   aromatic  1.386  0.020  1.386
 LQQ  C10  C11   single    1.549  0.020  1.549
 LQQ  C10  C14   single    1.537  0.020  1.537
 LQQ  C10  H10   single    0.970  0.020  1.090
 LQQ  C11  C12   single    1.532  0.020  1.532
 LQQ  C11  H111  single    0.970  0.020  1.090
 LQQ  C11  H112  single    0.970  0.020  1.090
 LQQ  C12  C13   single    1.529  0.020  1.529
 LQQ  C12  H121  single    0.970  0.020  1.090
 LQQ  C12  H122  single    0.970  0.020  1.090
 LQQ  C13  C14   single    1.526  0.020  1.526
 LQQ  C13  H131  single    0.970  0.020  1.090
 LQQ  C13  H132  single    0.970  0.020  1.090
 LQQ  C14  H141  single    0.970  0.020  1.090
 LQQ  C14  H142  single    0.970  0.020  1.090
 LQQ  C15  O02   double    1.223  0.020  1.223
 LQQ  N04  C16   single    1.391  0.020  1.391
 LQQ  N04  H04   single    0.860  0.020  1.020
 LQQ  C16  N05   aromatic  1.329  0.020  1.329
 LQQ  C16  C20   aromatic  1.390  0.020  1.390
 LQQ  N05  C17   aromatic  1.319  0.020  1.319
 LQQ  C17  C18   aromatic  1.401  0.020  1.401
 LQQ  C17  H17   single    0.930  0.020  1.080
 LQQ  C18  C19   aromatic  1.396  0.020  1.396
 LQQ  C18  N06   single    1.393  0.020  1.393
 LQQ  C19  C20   aromatic  1.385  0.020  1.385
 LQQ  C19  H19   single    0.930  0.020  1.080
 LQQ  C20  H20   single    0.930  0.020  1.080
 LQQ  N06  C21   single    1.461  0.020  1.461
 LQQ  N06  C24   single    1.452  0.020  1.452
 LQQ  C21  C22   single    1.522  0.020  1.522
 LQQ  C21  H211  single    0.970  0.020  1.090
 LQQ  C21  H212  single    0.970  0.020  1.090
 LQQ  C22  N07   single    1.451  0.020  1.451
 LQQ  C22  H221  single    0.970  0.020  1.090
 LQQ  C22  H222  single    0.970  0.020  1.090
 LQQ  N07  C23   single    1.450  0.020  1.450
 LQQ  N07  H07   single    0.890  0.020  1.040
 LQQ  C23  C24   single    1.524  0.020  1.524
 LQQ  C23  H231  single    0.970  0.020  1.090
 LQQ  C23  H232  single    0.970  0.020  1.090
 LQQ  C24  H241  single    0.970  0.020  1.090
 LQQ  C24  H242  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
 LQQ  C03   C02  C01   115.69  3.000
 LQQ  C03   C02  O01   120.56  3.000
 LQQ  C01   C02  O01   123.74  3.000
 LQQ  H013  C01  H012  109.76  3.000
 LQQ  H013  C01  H011  106.50  3.000
 LQQ  H012  C01  H011  109.09  3.000
 LQQ  H013  C01  C02   110.48  3.000
 LQQ  H012  C01  C02   111.98  3.000
 LQQ  H011  C01  C02   108.86  3.000
 LQQ  C15   C03  C04   122.77  3.000
 LQQ  C15   C03  C02   113.62  3.000
 LQQ  C04   C03  C02   123.60  3.000
 LQQ  C06   C04  C05   119.55  3.000
 LQQ  C06   C04  C03   117.25  3.000
 LQQ  C05   C04  C03   123.20  3.000
 LQQ  H053  C05  H052  107.51  3.000
 LQQ  H053  C05  H051  107.65  3.000
 LQQ  H052  C05  H051  107.23  3.000
 LQQ  H053  C05  C04   112.72  3.000
 LQQ  H052  C05  C04   110.94  3.000
 LQQ  H051  C05  C04   110.56  3.000
 LQQ  C09   C06  C07   115.02  3.000
 LQQ  C09   C06  C04   120.90  3.000
 LQQ  C07   C06  C04   124.08  3.000
 LQQ  H1    C07  N01   116.18  3.000
 LQQ  H1    C07  C06   119.93  3.000
 LQQ  N01   C07  C06   123.89  3.000
 LQQ  C08   N01  C07   115.99  3.000
 LQQ  N04   C08  N02   120.49  3.000
 LQQ  N04   C08  N01   113.74  3.000
 LQQ  N02   C08  N01   125.76  3.000
 LQQ  C09   N02  C08   117.82  3.000
 LQQ  N03   C09  N02   118.34  3.000
 LQQ  N03   C09  C06   120.15  3.000
 LQQ  N02   C09  C06   121.51  3.000
 LQQ  C15   N03  C10   118.69  3.000
 LQQ  C15   N03  C09   121.02  3.000
 LQQ  C10   N03  C09   120.28  3.000
 LQQ  H10   C10  C14   107.53  3.000
 LQQ  H10   C10  C11   107.74  3.000
 LQQ  C14   C10  C11   106.89  3.000
 LQQ  H10   C10  N03   104.35  3.000
 LQQ  C14   C10  N03   114.22  3.000
 LQQ  C11   C10  N03   115.67  3.000
 LQQ  H112  C11  H111  106.37  3.000
 LQQ  H112  C11  C12   110.57  3.000
 LQQ  H111  C11  C12   112.53  3.000
 LQQ  H112  C11  C10   108.55  3.000
 LQQ  H111  C11  C10   113.59  3.000
 LQQ  C12   C11  C10   105.21  3.000
 LQQ  H122  C12  H121  107.49  3.000
 LQQ  H122  C12  C13   112.85  3.000
 LQQ  H121  C12  C13   109.56  3.000
 LQQ  H122  C12  C11   112.59  3.000
 LQQ  H121  C12  C11   109.98  3.000
 LQQ  C13   C12  C11   104.34  3.000
 LQQ  H132  C13  H131  107.17  3.000
 LQQ  H132  C13  C14   110.30  3.000
 LQQ  H131  C13  C14   112.60  3.000
 LQQ  H132  C13  C12   110.19  3.000
 LQQ  H131  C13  C12   113.17  3.000
 LQQ  C14   C13  C12   103.43  3.000
 LQQ  H142  C14  H141  107.72  3.000
 LQQ  H142  C14  C13   109.94  3.000
 LQQ  H141  C14  C13   113.44  3.000
 LQQ  H142  C14  C10   111.43  3.000
 LQQ  H141  C14  C10   111.40  3.000
 LQQ  C13   C14  C10   102.94  3.000
 LQQ  O02   C15  N03   121.23  3.000
 LQQ  O02   C15  C03   120.86  3.000
 LQQ  N03   C15  C03   117.91  3.000
 LQQ  H04   N04  C16   113.50  3.000
 LQQ  H04   N04  C08   114.23  3.000
 LQQ  C16   N04  C08   132.19  3.000
 LQQ  C20   C16  N05   121.33  3.000
 LQQ  C20   C16  N04   125.98  3.000
 LQQ  N05   C16  N04   112.67  3.000
 LQQ  C17   N05  C16   119.76  3.000
 LQQ  H17   C17  C18   120.40  3.000
 LQQ  H17   C17  N05   115.40  3.000
 LQQ  C18   C17  N05   124.19  3.000
 LQQ  N06   C18  C19   123.97  3.000
 LQQ  N06   C18  C17   120.72  3.000
 LQQ  C19   C18  C17   115.28  3.000
 LQQ  H19   C19  C20   117.91  3.000
 LQQ  H19   C19  C18   121.22  3.000
 LQQ  C20   C19  C18   120.87  3.000
 LQQ  H20   C20  C19   120.17  3.000
 LQQ  H20   C20  C16   121.28  3.000
 LQQ  C19   C20  C16   118.54  3.000
 LQQ  C24   N06  C21   112.21  3.000
 LQQ  C24   N06  C18   117.07  3.000
 LQQ  C21   N06  C18   116.51  3.000
 LQQ  H212  C21  H211  107.22  3.000
 LQQ  H212  C21  C22   109.46  3.000
 LQQ  H211  C21  C22   108.91  3.000
 LQQ  H212  C21  N06   110.37  3.000
 LQQ  H211  C21  N06   110.24  3.000
 LQQ  C22   C21  N06   110.57  3.000
 LQQ  H222  C22  H221  107.13  3.000
 LQQ  H222  C22  N07   109.44  3.000
 LQQ  H221  C22  N07   108.39  3.000
 LQQ  H222  C22  C21   109.11  3.000
 LQQ  H221  C22  C21   109.00  3.000
 LQQ  N07   C22  C21   113.57  3.000
 LQQ  H07   N07  C23   109.32  3.000
 LQQ  H07   N07  C22   109.27  3.000
 LQQ  C23   N07  C22   110.19  3.000
 LQQ  H232  C23  H231  107.07  3.000
 LQQ  H232  C23  C24   109.00  3.000
 LQQ  H231  C23  C24   108.77  3.000
 LQQ  H232  C23  N07   109.40  3.000
 LQQ  H231  C23  N07   108.25  3.000
 LQQ  C24   C23  N07   114.11  3.000
 LQQ  H242  C24  H241  107.31  3.000
 LQQ  H242  C24  C23   108.45  3.000
 LQQ  H241  C24  C23   109.56  3.000
 LQQ  H242  C24  N06   109.52  3.000
 LQQ  H241  C24  N06   111.49  3.000
 LQQ  C23   C24  N06   110.42  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
 LQQ  CONST_01  C07   C06  C04  C03   180.00   0.0  0
 LQQ  CONST_02  C09   C06  C04  C03     0.00   0.0  0
 LQQ  CONST_03  C09   N03  C15  C03     0.00   0.0  0
 LQQ  CONST_04  N03   C15  C03  C04     0.00   0.0  0
 LQQ  CONST_05  N01   C07  C06  C04   180.00   0.0  0
 LQQ  CONST_06  N02   C09  C06  C04   180.00   0.0  0
 LQQ  CONST_07  N03   C09  C06  C04     0.00   0.0  0
 LQQ  CONST_08  C15   C03  C04  C06     0.00   0.0  0
 LQQ  CONST_09  C08   N01  C07  C06     0.00   0.0  0
 LQQ  CONST_10  C08   N02  C09  C06     0.00   0.0  0
 LQQ  CONST_11  C15   N03  C09  C06     0.00   0.0  0
 LQQ  CONST_12  N02   C09  C06  C07     0.00   0.0  0
 LQQ  CONST_13  N03   C09  C06  C07   180.00   0.0  0
 LQQ  CONST_14  N02   C08  N01  C07     0.00   0.0  0
 LQQ  CONST_15  C09   C06  C07  N01     0.00   0.0  0
 LQQ  CONST_16  C09   N02  C08  N01     0.00   0.0  0
 LQQ  CONST_17  N03   C09  N02  C08   180.00   0.0  0
 LQQ  CONST_18  C15   N03  C09  N02   180.00   0.0  0
 LQQ  CONST_19  C18   C17  N05  C16     0.00   0.0  0
 LQQ  CONST_20  C18   C19  C20  C16     0.00   0.0  0
 LQQ  CONST_21  C19   C20  C16  N05     0.00   0.0  0
 LQQ  CONST_22  C19   C18  C17  N05     0.00   0.0  0
 LQQ  CONST_23  C20   C16  N05  C17     0.00   0.0  0
 LQQ  CONST_24  C20   C19  C18  C17     0.00   0.0  0
 LQQ  CONST_25  C10   N03  C15  C03   180.00   0.0  0
 LQQ  CONST_26  C10   N03  C09  C06   180.00   0.0  0
 LQQ  CONST_27  C10   N03  C09  N02     0.00   0.0  0
 LQQ  CONST_28  N06   C18  C17  N05   180.00   0.0  0
 LQQ  CONST_29  N06   C18  C19  C20   180.00   0.0  0
 LQQ  CONST_30  C06   C04  C03  C02   180.00   0.0  0
 LQQ  CONST_31  N03   C15  C03  C02   180.00   0.0  0
 LQQ  CONST_32  O02   C15  C03  C04   180.00   0.0  0
 LQQ  CONST_33  C15   C03  C04  C05   180.00   0.0  0
 LQQ  CONST_34  C07   C06  C04  C05     0.00   0.0  0
 LQQ  CONST_35  C09   C06  C04  C05   180.00   0.0  0
 LQQ  CONST_36  N04   C08  N01  C07   180.00   0.0  0
 LQQ  CONST_37  N04   C08  N02  C09   180.00   0.0  0
 LQQ  CONST_38  O02   C15  N03  C09   180.00   0.0  0
 LQQ  CONST_39  O02   C15  N03  C10     0.00   0.0  0
 LQQ  CONST_40  C17   N05  C16  N04   180.00   0.0  0
 LQQ  CONST_41  C19   C20  C16  N04   180.00   0.0  0
 LQQ  CONST_42  H1    C07  C06  C04     0.00   0.0  0
 LQQ  CONST_43  H17   C17  N05  C16   180.00   0.0  0
 LQQ  CONST_44  H19   C19  C20  C16   180.00   0.0  0
 LQQ  CONST_45  H20   C20  C16  N05   180.00   0.0  0
 LQQ  Var_01    C13   C12  C11  C10    23.56  30.0  1
 LQQ  Var_02    C12   C13  C14  C10    40.01  30.0  1
 LQQ  Var_03    C14   C13  C12  C11   -39.87  30.0  1
 LQQ  Var_04    C21   N06  C18  C17   -51.21  30.0  2
 LQQ  Var_05    C22   C21  N06  C18   166.34  30.0  1
 LQQ  Var_06    C23   C24  N06  C18  -167.13  30.0  1
 LQQ  Var_07    N07   C22  C21  N06    54.27  30.0  1
 LQQ  Var_08    N07   C23  C24  N06   -53.72  30.0  1
 LQQ  Var_09    C23   N07  C22  C21   -52.53  30.0  1
 LQQ  Var_10    C24   C23  N07  C22    52.36  30.0  1
 LQQ  Var_11    C16   N04  C08  N01  -179.16  30.0  2
 LQQ  Var_12    N05   C16  N04  C08   171.52  30.0  2
 LQQ  Var_13    C04   C03  C02  O01   -83.57  30.0  2
 LQQ  Var_14    H051  C05  C04  C03  -118.75  30.0  2
 LQQ  Var_15    H011  C01  C02  C03   -64.31  30.0  3

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
 LQQ  chir_01  C10  N03  C11  C14  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
 LQQ  plan-1  N04  0.020
 LQQ  plan-1  C16  0.020
 LQQ  plan-1  N05  0.020
 LQQ  plan-1  C17  0.020
 LQQ  plan-1  C18  0.020
 LQQ  plan-1  C19  0.020
 LQQ  plan-1  C20  0.020
 LQQ  plan-1  N06  0.020
 LQQ  plan-1  H17  0.020
 LQQ  plan-1  H19  0.020
 LQQ  plan-1  H20  0.020
 LQQ  plan-2  C02  0.020
 LQQ  plan-2  C03  0.020
 LQQ  plan-2  C04  0.020
 LQQ  plan-2  C05  0.020
 LQQ  plan-2  C06  0.020
 LQQ  plan-2  C07  0.020
 LQQ  plan-2  N01  0.020
 LQQ  plan-2  C08  0.020
 LQQ  plan-2  N02  0.020
 LQQ  plan-2  C09  0.020
 LQQ  plan-2  N03  0.020
 LQQ  plan-2  C10  0.020
 LQQ  plan-2  C15  0.020
 LQQ  plan-2  O02  0.020
 LQQ  plan-2  N04  0.020
 LQQ  plan-2  H1   0.020
 LQQ  plan-3  O01  0.020
 LQQ  plan-3  C02  0.020
 LQQ  plan-3  C01  0.020
 LQQ  plan-3  C03  0.020

