# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 20:24:08 2021
#   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  67  37  .  2022-03-22  2022-11-17
;
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   0.578   1.3487  -2.1245  27.5096
 LQ8  C4   C  CH1   0  -0.379   0.3629  -0.9826  27.4090
 LQ8  C6   C  CH2   0  -0.412   0.2881  -0.4405  25.9807
 LQ8  C7   C  CH2   0  -0.435  -0.7371   0.6785  25.8575
 LQ8  C8   C  CH2   0  -0.431  -2.1006   0.2292  26.3594
 LQ8  C12  C  C     0   0.596  -1.5232  -2.6595  27.5648
 LQ8  C15  C  CH2   0  -0.369  -2.7757  -2.9623  29.7086
 LQ8  C16  C  CH2   0  -0.473  -2.0774  -3.8583  30.7125
 LQ8  C17  C  CR6   0  -0.065  -2.2554  -5.3048  30.3399
 LQ8  C18  C  CR6   0   0.139  -2.6367  -5.6733  29.0548
 LQ8  C19  C  CR16  0  -0.327  -2.8125  -7.0195  28.7285
 LQ8  C21  C  CR16  0  -0.399  -2.2168  -7.6503  30.9726
 LQ8  O26  O  OH1   0  -0.669  -2.1633  -5.2374  35.1976
 LQ8  C27  C  CH1   0  -0.192  -2.8490  -4.6487  27.9625
 LQ8  C31  C  CR5   0   0.581  -5.1047  -2.3615  26.7732
 LQ8  C33  C  CR56  0  -0.037  -5.0647  -1.6270  25.4881
 LQ8  C34  C  CR16  0  -0.287  -5.4811  -0.3498  25.1813
 LQ8  C35  C  CR16  0  -0.240  -5.2822   0.0858  23.8728
 LQ8  C36  C  CR16  0  -0.239  -4.6892  -0.7398  22.9218
 LQ8  C37  C  CR16  0  -0.298  -4.2803  -2.0332  23.2431
 LQ8  C38  C  CR56  0  -0.022  -4.4817  -2.4518  24.5404
 LQ8  C39  C  CR5   0   0.581  -4.1607  -3.7419  25.1931
 LQ8  O1   O  OH1   0  -0.596   1.2012  -2.8267  28.6299
 LQ8  O3   O  O     0  -0.443   2.2106  -2.3666  26.7016
 LQ8  C9   C  CH2   0  -0.436  -2.0133  -0.1961  27.8184
 LQ8  C10  C  CH1   0  -0.410  -0.9927  -1.3237  28.0589
 LQ8  O13  O  O     0  -0.486  -1.1831  -3.1000  26.4737
 LQ8  N14  N  NT    0  -0.470  -2.3935  -3.3322  28.3585
 LQ8  C20  C  CR16  0  -0.244  -2.6092  -7.9945  29.6837
 LQ8  C22  C  CR6   0   0.371  -2.0320  -6.3115  31.2953
 LQ8  O23  O  O2    0  -0.465  -1.6359  -5.8802  32.5072
 LQ8  C25  C  CH2   0  -0.178  -1.1033  -6.0790  34.8120
 LQ8  C29  C  CH2   0  -0.309  -4.3247  -4.6141  27.5261
 LQ8  N30  N  NR5   0  -0.596  -4.5527  -3.6081  26.5180
 LQ8  O40  O  O     0  -0.400  -3.6772  -4.7329  24.7087
 LQ8  H1   H  HCH1  0   0.291   0.7864  -0.1833  28.0349
 LQ8  H2   H  HCH2  0   0.232   0.0346  -1.2423  25.2872
 LQ8  H3   H  HCH2  0   0.233   1.2724  -0.0697  25.6904
 LQ8  H4   H  HCH2  0   0.211  -0.4089   1.5498  26.4351
 LQ8  H5   H  HCH2  0   0.233  -0.7996   1.0019  24.8162
 LQ8  H6   H  HCH2  0   0.234  -2.8317   1.0345  26.2596
 LQ8  H7   H  HCH2  0   0.224  -2.4677  -0.5927  25.7384
 LQ8  H8   H  HCH2  0   0.283  -2.5627  -1.9166  29.9022
 LQ8  H9   H  HCH2  0   0.268  -3.8579  -3.0706  29.8048
 LQ8  H10  H  HCH2  0   0.253  -1.0131  -3.6051  30.7625
 LQ8  H11  H  HCH2  0   0.256  -2.4862  -3.6629  31.7055
 LQ8  H12  H  HCR6  0   0.247  -3.0953  -7.2993  27.7210
 LQ8  H13  H  HCR6  0   0.279  -2.0562  -8.4335  31.7004
 LQ8  H14  H  HCH2  0   0.230  -2.4137  -7.3767  33.7128
 LQ8  H15  H  HCH2  0   0.231  -0.6946  -7.5424  33.3239
 LQ8  H16  H  HOH1  0   0.458  -1.9213  -4.8137  36.0257
 LQ8  H17  H  HCH1  0   0.302  -2.2541  -4.9563  27.1029
 LQ8  H18  H  HCR6  0   0.276  -5.9379   0.2931  25.9218
 LQ8  H19  H  HCR6  0   0.278  -5.5916   1.0829  23.5901
 LQ8  H20  H  HCR6  0   0.279  -4.5466  -0.3710  21.9149
 LQ8  H21  H  HCR6  0   0.275  -3.8226  -2.6742  22.5014
 LQ8  H22  H  HOH1  0   0.479   1.8609  -3.5352  28.6664
 LQ8  H23  H  HCH2  0   0.241  -1.7041   0.6652  28.4185
 LQ8  H24  H  HCH2  0   0.246  -2.9955  -0.4908  28.1951
 LQ8  H25  H  HCH1  0   0.285  -0.8213  -1.3822  29.1345
 LQ8  H26  H  HCR6  0   0.259  -2.7431  -9.0381  29.4311
 LQ8  H27  H  HCH2  0   0.210  -0.8802  -6.8376  35.5727
 LQ8  H28  H  HCH2  0   0.206  -0.1750  -5.5193  34.6394
 LQ8  H29  H  HCH2  0   0.284  -4.9829  -4.3997  28.3677
 LQ8  H30  H  HCH2  0   0.285  -4.6168  -5.5880  27.1336
 LQ8  O32  O  O     0  -0.402  -5.5274  -1.9840  27.8373
 LQ8  C24  C  CH2   0  -0.207  -1.4835  -6.8184  33.5564

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    1.481  0.020  1.481
 LQ8  C38  C33  aromatic  1.385  0.020  1.385
 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    1.523  0.020  1.523
 LQ8  C6   C4   single    1.530  0.020  1.530
 LQ8  C7   C8   single    1.521  0.020  1.521
 LQ8  O3   C2   double    1.206  0.020  1.206
 LQ8  O13  C12  double    1.225  0.020  1.225
 LQ8  C8   C9   single    1.522  0.020  1.522
 LQ8  N30  C31  single    1.387  0.020  1.387
 LQ8  N30  C29  single    1.442  0.020  1.442
 LQ8  C31  O32  double    1.206  0.020  1.206
 LQ8  C4   C2   single    1.512  0.020  1.512
 LQ8  C4   C10  single    1.542  0.020  1.542
 LQ8  C2   O1   single    1.330  0.020  1.330
 LQ8  C12  C10  single    1.520  0.020  1.520
 LQ8  C12  N14  single    1.356  0.020  1.356
 LQ8  C29  C27  single    1.539  0.020  1.539
 LQ8  C9   C10  single    1.540  0.020  1.540
 LQ8  C27  N14  single    1.448  0.020  1.448
 LQ8  C27  C18  single    1.513  0.020  1.513
 LQ8  N14  C15  single    1.451  0.020  1.451
 LQ8  C19  C18  aromatic  1.396  0.020  1.396
 LQ8  C19  C20  aromatic  1.380  0.020  1.380
 LQ8  C18  C17  aromatic  1.390  0.020  1.390
 LQ8  C20  C21  aromatic  1.391  0.020  1.391
 LQ8  C15  C16  single    1.516  0.020  1.516
 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    1.416  0.020  1.416
 LQ8  C24  C25  single    1.506  0.020  1.506
 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  O1   H22  single    0.850  0.020  0.980
 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   122.51  3.000
 LQ8  O1   C2   C4   112.48  3.000
 LQ8  O3   C2   C4   124.96  3.000
 LQ8  H1   C4   C10  105.04  3.000
 LQ8  H1   C4   C6   107.01  3.000
 LQ8  C10  C4   C6   115.41  3.000
 LQ8  H1   C4   C2   105.07  3.000
 LQ8  C10  C4   C2   112.22  3.000
 LQ8  C6   C4   C2   111.20  3.000
 LQ8  H3   C6   H2   106.89  3.000
 LQ8  H3   C6   C7   109.64  3.000
 LQ8  H2   C6   C7   109.42  3.000
 LQ8  H3   C6   C4   108.95  3.000
 LQ8  H2   C6   C4   110.17  3.000
 LQ8  C7   C6   C4   111.65  3.000
 LQ8  H5   C7   H4   106.51  3.000
 LQ8  H5   C7   C8   110.54  3.000
 LQ8  H4   C7   C8   109.24  3.000
 LQ8  H5   C7   C6   109.47  3.000
 LQ8  H4   C7   C6   109.88  3.000
 LQ8  C8   C7   C6   111.09  3.000
 LQ8  H7   C8   H6   106.11  3.000
 LQ8  H7   C8   C9   110.71  3.000
 LQ8  H6   C8   C9   109.39  3.000
 LQ8  H7   C8   C7   109.61  3.000
 LQ8  H6   C8   C7   110.62  3.000
 LQ8  C9   C8   C7   110.33  3.000
 LQ8  N14  C12  O13  121.41  3.000
 LQ8  N14  C12  C10  118.00  3.000
 LQ8  O13  C12  C10  120.58  3.000
 LQ8  H9   C15  H8   105.94  3.000
 LQ8  H9   C15  N14  108.52  3.000
 LQ8  H8   C15  N14  111.10  3.000
 LQ8  H9   C15  C16  109.86  3.000
 LQ8  H8   C15  C16  111.18  3.000
 LQ8  N14  C15  C16  110.13  3.000
 LQ8  H11  C16  H10  106.32  3.000
 LQ8  H11  C16  C17  110.69  3.000
 LQ8  H10  C16  C17  110.41  3.000
 LQ8  H11  C16  C15  108.91  3.000
 LQ8  H10  C16  C15  109.95  3.000
 LQ8  C17  C16  C15  110.48  3.000
 LQ8  C22  C17  C18  118.82  3.000
 LQ8  C22  C17  C16  120.10  3.000
 LQ8  C18  C17  C16  121.08  3.000
 LQ8  C27  C18  C19  117.82  3.000
 LQ8  C19  C18  C17  120.40  3.000
 LQ8  C27  C18  C17  121.77  3.000
 LQ8  H12  C19  C20  119.99  3.000
 LQ8  H12  C19  C18  119.95  3.000
 LQ8  C20  C19  C18  120.06  3.000
 LQ8  H13  C21  C22  121.46  3.000
 LQ8  H13  C21  C20  119.11  3.000
 LQ8  C22  C21  C20  119.43  3.000
 LQ8  H16  O26  C25  108.06  3.000
 LQ8  H17  C27  C29  107.83  3.000
 LQ8  H17  C27  N14  107.49  3.000
 LQ8  C29  C27  N14  111.01  3.000
 LQ8  H17  C27  C18  107.57  3.000
 LQ8  N14  C27  C18  111.97  3.000
 LQ8  C29  C27  C18  110.76  3.000
 LQ8  O32  C31  N30  125.68  3.000
 LQ8  O32  C31  C33  128.33  3.000
 LQ8  N30  C31  C33  105.99  3.000
 LQ8  C38  C33  C34  121.79  3.000
 LQ8  C34  C33  C31  130.15  3.000
 LQ8  C38  C33  C31  108.05  3.000
 LQ8  H18  C34  C35  121.15  3.000
 LQ8  H18  C34  C33  121.74  3.000
 LQ8  C35  C34  C33  117.11  3.000
 LQ8  H19  C35  C36  119.35  3.000
 LQ8  H19  C35  C34  119.52  3.000
 LQ8  C36  C35  C34  121.13  3.000
 LQ8  H20  C36  C37  119.48  3.000
 LQ8  H20  C36  C35  119.34  3.000
 LQ8  C37  C36  C35  121.18  3.000
 LQ8  H21  C37  C38  121.82  3.000
 LQ8  H21  C37  C36  121.05  3.000
 LQ8  C38  C37  C36  117.13  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  125.21  3.000
 LQ8  N30  C39  C38  105.99  3.000
 LQ8  O40  C39  C38  128.79  3.000
 LQ8  H22  O1   C2   110.01  3.000
 LQ8  H24  C9   H23  106.10  3.000
 LQ8  H24  C9   C10  110.15  3.000
 LQ8  H23  C9   C10  107.66  3.000
 LQ8  H24  C9   C8   110.75  3.000
 LQ8  H23  C9   C8   108.78  3.000
 LQ8  C10  C9   C8   113.10  3.000
 LQ8  H25  C10  C9   107.31  3.000
 LQ8  H25  C10  C12  109.17  3.000
 LQ8  C9   C10  C12  111.19  3.000
 LQ8  H25  C10  C4   106.82  3.000
 LQ8  C9   C10  C4   110.79  3.000
 LQ8  C12  C10  C4   111.36  3.000
 LQ8  C27  N14  C15  113.78  3.000
 LQ8  C15  N14  C12  125.95  3.000
 LQ8  C27  N14  C12  119.51  3.000
 LQ8  H26  C20  C21  119.34  3.000
 LQ8  H26  C20  C19  120.11  3.000
 LQ8  C21  C20  C19  120.55  3.000
 LQ8  O23  C22  C21  123.85  3.000
 LQ8  O23  C22  C17  115.42  3.000
 LQ8  C21  C22  C17  120.73  3.000
 LQ8  C22  O23  C24  119.12  3.000
 LQ8  H28  C25  H27  106.84  3.000
 LQ8  H28  C25  O26  112.03  3.000
 LQ8  H27  C25  O26  112.13  3.000
 LQ8  H28  C25  C24  109.43  3.000
 LQ8  H27  C25  C24  106.85  3.000
 LQ8  O26  C25  C24  109.38  3.000
 LQ8  H30  C29  H29  106.98  3.000
 LQ8  H30  C29  N30  109.22  3.000
 LQ8  H29  C29  N30  107.89  3.000
 LQ8  H30  C29  C27  109.81  3.000
 LQ8  H29  C29  C27  111.38  3.000
 LQ8  N30  C29  C27  111.43  3.000
 LQ8  C29  N30  C39  123.73  3.000
 LQ8  C29  N30  C31  124.14  3.000
 LQ8  C39  N30  C31  112.00  3.000
 LQ8  H15  C24  H14  107.74  3.000
 LQ8  H15  C24  C25  108.64  3.000
 LQ8  H14  C24  C25  110.20  3.000
 LQ8  H15  C24  O23  110.99  3.000
 LQ8  H14  C24  O23  110.61  3.000
 LQ8  C25  C24  O23  108.65  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  CONST_31  H22  O1   C2   C4    180.00   0.0  0
 LQ8  Var_01    C8   C7   C6   C4    -54.65  30.0  1
 LQ8  Var_02    C9   C8   C7   C6     59.31  30.0  1
 LQ8  Var_03    C10  C9   C8   C7    -57.56  30.0  1
 LQ8  Var_04    C18  C17  C16  C15    18.14  30.0  1
 LQ8  Var_05    C27  N14  C15  C16    65.95  30.0  1
 LQ8  Var_06    N14  C15  C16  C17   -50.05  30.0  1
 LQ8  Var_07    C39  N30  C29  C27    74.63  30.0  2
 LQ8  Var_08    C25  C24  O23  C22  -177.21  30.0  3
 LQ8  Var_09    O23  C24  C25  O26    64.81  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
 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  O40  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-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
 LQ8  plan-4  H22  0.020

