# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 11:05:56 2022
#   Inital geometry file: a 165 line input string
#   Ligand name: (1~{S},2~{R})-2-[[(1~{S})-1-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-5-(2-hydroxyethyloxy)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]cyclohexane-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCOc1cccc2[C@@H](CN3C(=O)c4ccccc4C3=O)N(CCc12)C(=O)[C@@H]5CCCC[C@@H]5C(O)=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
 LQ8  LQ8  '(1~{S},2~{R})-2-[[(1~{S})-1-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-5-(2-hydroxyethyloxy)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]cyclohexane-1-carboxylic acid'  ligand  66  37  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LQ8
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
 LQ8  C2   C  C      0   0.443   1.3049  -2.2341  27.8739
 LQ8  C4   C  CH1    0  -0.375   0.3365  -1.0649  27.5757
 LQ8  C6   C  CH2    0  -0.407   0.4239  -0.5526  26.1378
 LQ8  C7   C  CH2    0  -0.428  -0.5441   0.5964  25.8776
 LQ8  C8   C  CH2    0  -0.423  -1.9719   0.2203  26.2487
 LQ8  C12  C  C      0   0.603  -1.6299  -2.6676  27.5260
 LQ8  C15  C  CH2    0  -0.363  -2.8963  -3.0193  29.6619
 LQ8  C16  C  CH2    0  -0.471  -2.1775  -3.8889  30.6735
 LQ8  C17  C  CR6    0  -0.065  -2.3007  -5.3390  30.2924
 LQ8  C18  C  CR6    0   0.136  -2.6742  -5.7183  29.0074
 LQ8  C19  C  CR16   0  -0.327  -2.8102  -7.0709  28.6855
 LQ8  C21  C  CR16   0  -0.396  -2.1867  -7.6816  30.9286
 LQ8  O26  O  OH1    0  -0.664  -2.0018  -5.1575  35.1299
 LQ8  C27  C  CH1    0  -0.182  -2.9082  -4.6971  27.9137
 LQ8  C31  C  CR5    0   0.580  -5.1605  -2.4288  26.7781
 LQ8  C33  C  CR56   0  -0.029  -5.1000  -1.6458  25.5220
 LQ8  C34  C  CR16   0  -0.290  -5.4978  -0.3526  25.2606
 LQ8  C35  C  CR16   0  -0.242  -5.2977   0.1246  23.9668
 LQ8  C36  C  CR16   0  -0.240  -4.7219  -0.6772  22.9853
 LQ8  C37  C  CR16   0  -0.298  -4.3296  -1.9860  23.2617
 LQ8  C38  C  CR56   0  -0.022  -4.5304  -2.4449  24.5454
 LQ8  C39  C  CR5    0   0.577  -4.2240  -3.7609  25.1534
 LQ8  O1   O  OC    -1  -0.597   0.9160  -3.0977  28.6894
 LQ8  O3   O  O      0  -0.602   2.4155  -2.2054  27.3082
 LQ8  C9   C  CH2    0  -0.430  -2.0470  -0.2000  27.7105
 LQ8  C10  C  CH1    0  -0.388  -1.0908  -1.3550  28.0600
 LQ8  O13  O  O      0  -0.497  -1.3568  -3.0640  26.3994
 LQ8  N14  N  NT     0  -0.474  -2.4885  -3.3732  28.3170
 LQ8  C20  C  CR16   0  -0.241  -2.5773  -8.0381  29.6423
 LQ8  C22  C  CR6    0   0.371  -2.0349  -6.3377  31.2450
 LQ8  O23  O  O2     0  -0.466  -1.6297  -5.8894  32.4480
 LQ8  C25  C  CH2    0  -0.177  -0.9860  -6.0422  34.7247
 LQ8  C29  C  CH2    0  -0.312  -4.3800  -4.7019  27.4594
 LQ8  N30  N  NR5    0  -0.592  -4.6254  -3.6724  26.4792
 LQ8  H1   H  HCH1   0   0.223   0.6774  -0.2319  28.2109
 LQ8  H2   H  HCH2   0   0.208   0.2218  -1.3605  25.4329
 LQ8  H3   H  HCH2   0   0.209   1.4453  -0.2206  25.9450
 LQ8  H4   H  HCH2   0   0.198  -0.2422   1.4698  26.4679
 LQ8  H5   H  HCH2   0   0.218  -0.4913   0.9009  24.8289
 LQ8  H6   H  HCH2   0   0.220  -2.6464   1.0635  26.0793
 LQ8  H7   H  HCH2   0   0.215  -2.3231  -0.5870  25.5995
 LQ8  H8   H  HCH2   0   0.277  -2.7290  -1.9649  29.8553
 LQ8  H9   H  HCH2   0   0.261  -3.9752  -3.1684  29.7478
 LQ8  H10  H  HCH2   0   0.249  -1.1247  -3.5962  30.7308
 LQ8  H11  H  HCH2   0   0.247  -2.6023  -3.7147  31.6639
 LQ8  H12  H  HCR6   0   0.247  -3.0851  -7.3622  27.6787
 LQ8  H13  H  HCR6   0   0.275  -1.9985  -8.4572  31.6585
 LQ8  H14  H  HCH2   0   0.228  -2.3665  -7.3517  33.7182
 LQ8  H15  H  HCH2   0   0.229  -0.6678  -7.5448  33.2585
 LQ8  H16  H  HOH1   0   0.455  -1.6847  -4.6649  35.8920
 LQ8  H17  H  HCH1   0   0.294  -2.2988  -4.9879  27.0583
 LQ8  H18  H  HCR6   0   0.273  -5.9417   0.2711  26.0251
 LQ8  H19  H  HCR6   0   0.276  -5.5925   1.1357  23.7194
 LQ8  H20  H  HCR6   0   0.276  -4.5790  -0.2761  21.9908
 LQ8  H21  H  HCR6   0   0.273  -3.8850  -2.6093  22.4971
 LQ8  H23  H  HCH2   0   0.225  -1.7696   0.6571  28.3328
 LQ8  H24  H  HCH2   0   0.231  -3.0751  -0.4531  27.9851
 LQ8  H25  H  HCH1   0   0.254  -1.0311  -1.4168  29.1456
 LQ8  H26  H  HCR6   0   0.254  -2.6844  -9.0857  29.3921
 LQ8  H27  H  HCH2   0   0.207  -0.7492  -6.7839  35.4981
 LQ8  H28  H  HCH2   0   0.206  -0.0513  -5.5158  34.4927
 LQ8  H29  H  HCH2   0   0.280  -5.0535  -4.5356  28.2997
 LQ8  H30  H  HCH2   0   0.283  -4.6369  -5.6706  27.0316
 LQ8  O32  O  O      0  -0.400  -5.5925  -2.0850  27.8499
 LQ8  C24  C  CH2    0  -0.205  -1.4385  -6.8071  33.5075
 LQ8  O40  O  O      0  -0.396  -3.7454  -4.7359  24.6337

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
 LQ8  C36  C37  aromatic  1.394  0.020  1.394
 LQ8  C36  C35  aromatic  1.392  0.020  1.392
 LQ8  C37  C38  aromatic  1.378  0.020  1.378
 LQ8  C35  C34  aromatic  1.393  0.020  1.393
 LQ8  C38  C39  single    1.482  0.020  1.482
 LQ8  C38  C33  aromatic  1.384  0.020  1.384
 LQ8  O40  C39  double    1.204  0.020  1.204
 LQ8  C34  C33  aromatic  1.378  0.020  1.378
 LQ8  C39  N30  single    1.388  0.020  1.388
 LQ8  C33  C31  single    1.481  0.020  1.481
 LQ8  C6   C7   single    1.525  0.020  1.525
 LQ8  C6   C4   single    1.529  0.020  1.529
 LQ8  C7   C8   single    1.522  0.020  1.522
 LQ8  O3   C2   deloc     1.247  0.020  1.247
 LQ8  O13  C12  double    1.225  0.020  1.225
 LQ8  C8   C9   single    1.523  0.020  1.523
 LQ8  N30  C31  single    1.387  0.020  1.387
 LQ8  N30  C29  single    1.443  0.020  1.443
 LQ8  C31  O32  double    1.206  0.020  1.206
 LQ8  C4   C2   single    1.547  0.020  1.547
 LQ8  C4   C10  single    1.535  0.020  1.535
 LQ8  C2   O1   deloc     1.250  0.020  1.250
 LQ8  C12  C10  single    1.516  0.020  1.516
 LQ8  C12  N14  single    1.364  0.020  1.364
 LQ8  C29  C27  single    1.540  0.020  1.540
 LQ8  C9   C10  single    1.540  0.020  1.540
 LQ8  C27  N14  single    1.446  0.020  1.446
 LQ8  C27  C18  single    1.515  0.020  1.515
 LQ8  N14  C15  single    1.449  0.020  1.449
 LQ8  C19  C18  aromatic  1.397  0.020  1.397
 LQ8  C19  C20  aromatic  1.380  0.020  1.380
 LQ8  C18  C17  aromatic  1.391  0.020  1.391
 LQ8  C20  C21  aromatic  1.391  0.020  1.391
 LQ8  C15  C16  single    1.515  0.020  1.515
 LQ8  C17  C16  single    1.504  0.020  1.504
 LQ8  C17  C22  aromatic  1.406  0.020  1.406
 LQ8  C21  C22  aromatic  1.389  0.020  1.389
 LQ8  C22  O23  single    1.346  0.020  1.346
 LQ8  O23  C24  single    1.415  0.020  1.415
 LQ8  C24  C25  single    1.507  0.020  1.507
 LQ8  C25  O26  single    1.407  0.020  1.407
 LQ8  C4   H1   single    0.970  0.020  1.090
 LQ8  C6   H2   single    0.970  0.020  1.090
 LQ8  C6   H3   single    0.970  0.020  1.090
 LQ8  C7   H4   single    0.970  0.020  1.090
 LQ8  C7   H5   single    0.970  0.020  1.090
 LQ8  C8   H6   single    0.970  0.020  1.090
 LQ8  C8   H7   single    0.970  0.020  1.090
 LQ8  C15  H8   single    0.970  0.020  1.090
 LQ8  C15  H9   single    0.970  0.020  1.090
 LQ8  C16  H10  single    0.970  0.020  1.090
 LQ8  C16  H11  single    0.970  0.020  1.090
 LQ8  C19  H12  single    0.930  0.020  1.080
 LQ8  C21  H13  single    0.930  0.020  1.080
 LQ8  C24  H14  single    0.970  0.020  1.090
 LQ8  C24  H15  single    0.970  0.020  1.090
 LQ8  O26  H16  single    0.850  0.020  0.980
 LQ8  C27  H17  single    0.970  0.020  1.090
 LQ8  C34  H18  single    0.930  0.020  1.080
 LQ8  C35  H19  single    0.930  0.020  1.080
 LQ8  C36  H20  single    0.930  0.020  1.080
 LQ8  C37  H21  single    0.930  0.020  1.080
 LQ8  C9   H23  single    0.970  0.020  1.090
 LQ8  C9   H24  single    0.970  0.020  1.090
 LQ8  C10  H25  single    0.970  0.020  1.090
 LQ8  C20  H26  single    0.930  0.020  1.080
 LQ8  C25  H27  single    0.970  0.020  1.090
 LQ8  C25  H28  single    0.970  0.020  1.090
 LQ8  C29  H29  single    0.970  0.020  1.090
 LQ8  C29  H30  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
 LQ8  O3   C2   O1   126.10  3.000
 LQ8  O1   C2   C4   116.95  3.000
 LQ8  O3   C2   C4   116.92  3.000
 LQ8  H1   C4   C10  104.40  3.000
 LQ8  H1   C4   C6   105.73  3.000
 LQ8  C10  C4   C6   114.41  3.000
 LQ8  H1   C4   C2   105.46  3.000
 LQ8  C10  C4   C2   112.24  3.000
 LQ8  C6   C4   C2   113.50  3.000
 LQ8  H3   C6   H2   106.53  3.000
 LQ8  H3   C6   C7   109.56  3.000
 LQ8  H2   C6   C7   109.28  3.000
 LQ8  H3   C6   C4   108.76  3.000
 LQ8  H2   C6   C4   110.42  3.000
 LQ8  C7   C6   C4   112.13  3.000
 LQ8  H5   C7   H4   106.33  3.000
 LQ8  H5   C7   C8   110.36  3.000
 LQ8  H4   C7   C8   108.89  3.000
 LQ8  H5   C7   C6   110.05  3.000
 LQ8  H4   C7   C6   109.49  3.000
 LQ8  C8   C7   C6   111.57  3.000
 LQ8  H7   C8   H6   106.22  3.000
 LQ8  H7   C8   C9   110.50  3.000
 LQ8  H6   C8   C9   109.34  3.000
 LQ8  H7   C8   C7   109.80  3.000
 LQ8  H6   C8   C7   110.51  3.000
 LQ8  C9   C8   C7   110.39  3.000
 LQ8  N14  C12  O13  120.41  3.000
 LQ8  N14  C12  C10  117.86  3.000
 LQ8  O13  C12  C10  121.65  3.000
 LQ8  H9   C15  H8   105.72  3.000
 LQ8  H9   C15  N14  108.52  3.000
 LQ8  H8   C15  N14  111.06  3.000
 LQ8  H9   C15  C16  109.73  3.000
 LQ8  H8   C15  C16  111.44  3.000
 LQ8  N14  C15  C16  110.24  3.000
 LQ8  H11  C16  H10  106.51  3.000
 LQ8  H11  C16  C17  110.60  3.000
 LQ8  H10  C16  C17  110.48  3.000
 LQ8  H11  C16  C15  109.24  3.000
 LQ8  H10  C16  C15  109.74  3.000
 LQ8  C17  C16  C15  110.20  3.000
 LQ8  C22  C17  C18  118.89  3.000
 LQ8  C22  C17  C16  119.86  3.000
 LQ8  C18  C17  C16  121.26  3.000
 LQ8  C27  C18  C19  118.13  3.000
 LQ8  C19  C18  C17  120.20  3.000
 LQ8  C27  C18  C17  121.65  3.000
 LQ8  H12  C19  C20  119.90  3.000
 LQ8  H12  C19  C18  119.94  3.000
 LQ8  C20  C19  C18  120.15  3.000
 LQ8  H13  C21  C22  121.41  3.000
 LQ8  H13  C21  C20  119.29  3.000
 LQ8  C22  C21  C20  119.30  3.000
 LQ8  H16  O26  C25  108.21  3.000
 LQ8  H17  C27  C29  107.58  3.000
 LQ8  H17  C27  N14  107.51  3.000
 LQ8  C29  C27  N14  111.25  3.000
 LQ8  H17  C27  C18  107.49  3.000
 LQ8  N14  C27  C18  111.78  3.000
 LQ8  C29  C27  C18  111.01  3.000
 LQ8  O32  C31  N30  125.85  3.000
 LQ8  O32  C31  C33  128.15  3.000
 LQ8  N30  C31  C33  105.99  3.000
 LQ8  C38  C33  C34  121.78  3.000
 LQ8  C34  C33  C31  130.17  3.000
 LQ8  C38  C33  C31  108.05  3.000
 LQ8  H18  C34  C35  121.17  3.000
 LQ8  H18  C34  C33  121.69  3.000
 LQ8  C35  C34  C33  117.14  3.000
 LQ8  H19  C35  C36  119.33  3.000
 LQ8  H19  C35  C34  119.56  3.000
 LQ8  C36  C35  C34  121.11  3.000
 LQ8  H20  C36  C37  119.55  3.000
 LQ8  H20  C36  C35  119.29  3.000
 LQ8  C37  C36  C35  121.16  3.000
 LQ8  H21  C37  C38  121.76  3.000
 LQ8  H21  C37  C36  121.09  3.000
 LQ8  C38  C37  C36  117.15  3.000
 LQ8  C39  C38  C37  130.38  3.000
 LQ8  C39  C38  C33  107.96  3.000
 LQ8  C37  C38  C33  121.66  3.000
 LQ8  O40  C39  N30  125.37  3.000
 LQ8  N30  C39  C38  105.99  3.000
 LQ8  O40  C39  C38  128.63  3.000
 LQ8  H24  C9   H23  106.06  3.000
 LQ8  H24  C9   C10  110.68  3.000
 LQ8  H23  C9   C10  107.51  3.000
 LQ8  H24  C9   C8   110.56  3.000
 LQ8  H23  C9   C8   108.49  3.000
 LQ8  C10  C9   C8   113.22  3.000
 LQ8  H25  C10  C9   107.63  3.000
 LQ8  H25  C10  C12  108.75  3.000
 LQ8  C9   C10  C12  110.41  3.000
 LQ8  H25  C10  C4   105.92  3.000
 LQ8  C9   C10  C4   111.35  3.000
 LQ8  C12  C10  C4   112.53  3.000
 LQ8  C27  N14  C15  113.62  3.000
 LQ8  C15  N14  C12  126.08  3.000
 LQ8  C27  N14  C12  119.64  3.000
 LQ8  H26  C20  C21  119.32  3.000
 LQ8  H26  C20  C19  120.08  3.000
 LQ8  C21  C20  C19  120.59  3.000
 LQ8  O23  C22  C21  123.97  3.000
 LQ8  O23  C22  C17  115.20  3.000
 LQ8  C21  C22  C17  120.83  3.000
 LQ8  C22  O23  C24  119.60  3.000
 LQ8  H28  C25  H27  106.82  3.000
 LQ8  H28  C25  O26  111.98  3.000
 LQ8  H27  C25  O26  112.20  3.000
 LQ8  H28  C25  C24  109.17  3.000
 LQ8  H27  C25  C24  106.91  3.000
 LQ8  O26  C25  C24  109.57  3.000
 LQ8  H30  C29  H29  107.02  3.000
 LQ8  H30  C29  N30  109.12  3.000
 LQ8  H29  C29  N30  108.05  3.000
 LQ8  H30  C29  C27  110.11  3.000
 LQ8  H29  C29  C27  111.26  3.000
 LQ8  N30  C29  C27  111.15  3.000
 LQ8  C29  N30  C39  123.67  3.000
 LQ8  C29  N30  C31  124.01  3.000
 LQ8  C39  N30  C31  112.01  3.000
 LQ8  H15  C24  H14  107.73  3.000
 LQ8  H15  C24  C25  108.31  3.000
 LQ8  H14  C24  C25  110.55  3.000
 LQ8  H15  C24  O23  111.20  3.000
 LQ8  H14  C24  O23  110.60  3.000
 LQ8  C25  C24  O23  108.44  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
 LQ8  CONST_01  C20  C19  C18  C17    0.00   0.0  0
 LQ8  CONST_02  C20  C21  C22  C17    0.00   0.0  0
 LQ8  CONST_03  C21  C20  C19  C18    0.00   0.0  0
 LQ8  CONST_04  C21  C22  C17  C18    0.00   0.0  0
 LQ8  CONST_05  C22  C17  C18  C19    0.00   0.0  0
 LQ8  CONST_06  C22  C21  C20  C19    0.00   0.0  0
 LQ8  CONST_07  C36  C37  C38  C33    0.00   0.0  0
 LQ8  CONST_08  C36  C35  C34  C33    0.00   0.0  0
 LQ8  CONST_09  C37  C36  C35  C34    0.00   0.0  0
 LQ8  CONST_10  C37  C38  C33  C34    0.00   0.0  0
 LQ8  CONST_11  C38  C37  C36  C35    0.00   0.0  0
 LQ8  CONST_12  C38  C33  C34  C35    0.00   0.0  0
 LQ8  CONST_13  C39  N30  C31  C33    0.00   0.0  0
 LQ8  CONST_14  O23  C22  C17  C16    0.00   0.0  0
 LQ8  CONST_15  O23  C22  C17  C18  180.00   0.0  0
 LQ8  CONST_16  O23  C22  C21  C20  180.00   0.0  0
 LQ8  CONST_17  C10  C12  N14  C15    0.00   0.0  0
 LQ8  CONST_18  C10  C12  N14  C27  180.00   0.0  0
 LQ8  CONST_19  C29  N30  C31  C33  180.00   0.0  0
 LQ8  CONST_20  O32  C31  N30  C39  180.00   0.0  0
 LQ8  CONST_21  H12  C19  C18  C17  180.00   0.0  0
 LQ8  CONST_22  H13  C21  C22  C17  180.00   0.0  0
 LQ8  CONST_23  H26  C20  C19  C18  180.00   0.0  0
 LQ8  CONST_24  H18  C34  C33  C31    0.00   0.0  0
 LQ8  CONST_25  H21  C37  C38  C33  180.00   0.0  0
 LQ8  CONST_26  H19  C35  C34  C33  180.00   0.0  0
 LQ8  CONST_27  H20  C36  C35  C34  180.00   0.0  0
 LQ8  CONST_28  O13  C12  N14  C15  180.00   0.0  0
 LQ8  CONST_29  O13  C12  N14  C27    0.00   0.0  0
 LQ8  CONST_30  O32  C31  N30  C29    0.00   0.0  0
 LQ8  Var_01    C8   C7   C6   C4   -54.18  30.0  1
 LQ8  Var_02    C9   C8   C7   C6    57.48  30.0  1
 LQ8  Var_03    C10  C9   C8   C7   -56.20  30.0  1
 LQ8  Var_04    C18  C17  C16  C15   17.12  30.0  1
 LQ8  Var_05    C27  N14  C15  C16   66.70  30.0  1
 LQ8  Var_06    N14  C15  C16  C17  -49.93  30.0  1
 LQ8  Var_07    C39  N30  C29  C27   75.49  30.0  2
 LQ8  Var_08    C25  C24  O23  C22  179.88  30.0  3
 LQ8  Var_09    O23  C24  C25  O26   63.72  30.0  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
 LQ8  chir_01  C4   C6   C2   C10  positiv
 LQ8  chir_02  C27  N14  C29  C18  positiv
 LQ8  chir_03  C10  C9   C12  C4   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
 LQ8  plan-1  C31  0.020
 LQ8  plan-1  C33  0.020
 LQ8  plan-1  C34  0.020
 LQ8  plan-1  C35  0.020
 LQ8  plan-1  C36  0.020
 LQ8  plan-1  C37  0.020
 LQ8  plan-1  C38  0.020
 LQ8  plan-1  C39  0.020
 LQ8  plan-1  C29  0.020
 LQ8  plan-1  N30  0.020
 LQ8  plan-1  H18  0.020
 LQ8  plan-1  H19  0.020
 LQ8  plan-1  H20  0.020
 LQ8  plan-1  H21  0.020
 LQ8  plan-1  O32  0.020
 LQ8  plan-1  O40  0.020
 LQ8  plan-2  C16  0.020
 LQ8  plan-2  C17  0.020
 LQ8  plan-2  C18  0.020
 LQ8  plan-2  C19  0.020
 LQ8  plan-2  C21  0.020
 LQ8  plan-2  C27  0.020
 LQ8  plan-2  C20  0.020
 LQ8  plan-2  C22  0.020
 LQ8  plan-2  O23  0.020
 LQ8  plan-2  H12  0.020
 LQ8  plan-2  H13  0.020
 LQ8  plan-2  H26  0.020
 LQ8  plan-3  C12  0.020
 LQ8  plan-3  C15  0.020
 LQ8  plan-3  C27  0.020
 LQ8  plan-3  C10  0.020
 LQ8  plan-3  O13  0.020
 LQ8  plan-3  N14  0.020
 LQ8  plan-4  C2   0.020
 LQ8  plan-4  C4   0.020
 LQ8  plan-4  O1   0.020
 LQ8  plan-4  O3   0.020

