# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 04:59:31 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: 3-methoxy-~{N}-(1-methylpiperidin-1-ium-4-yl)-4-[[4-[(3-oxidanylidene-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1Nc2ncc(c(Oc3cccc4CCC(=O)c34)n2)C(F)(F)F)C(=O)NC5CC[NH+](C)CC5
#
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
 H82  H82  3-methoxy-~{N}-(1-methylpiperidin-1-ium-4-yl)-4-[[4-[(3-oxidanylidene-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide  ligand  69  40  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H82
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
 H82  C5   C  CR6   0   0.606  -3.7206  -1.2929   0.4488
 H82  C6   C  CR6   0  -0.461  -3.3850  -2.5967   0.0500
 H82  C7   C  CR16  0   0.012  -2.0437  -2.7933  -0.2086
 H82  C15  C  CR6   0   0.368  -5.4036   0.2471   0.9695
 H82  C17  C  CR16  0  -0.243  -6.3116   1.8909   2.4523
 H82  C20  C  CR56  0  -0.058  -5.4716   1.1693  -0.0697
 H82  C21  C  CH2   0  -0.583  -5.4248   2.3269  -2.1799
 H82  C24  C  CH2   0  -0.469   7.6706  -0.1672  -1.2404
 H82  C26  C  CH2   0  -0.493   7.8086  -0.5632   1.2159
 H82  C1   C  CH2   0  -0.318   9.3185  -0.4959   1.1263
 H82  C3   C  CR6   0   0.639  -1.5671  -0.6463   0.2816
 H82  N4   N  N     0  -0.493  -2.8385  -0.3445   0.5731
 H82  N8   N  N     0  -0.479  -1.1299  -1.8396  -0.1006
 H82  C9   C  CT    0   1.087  -4.4052  -3.6681  -0.0900
 H82  F10  F  F     0  -0.310  -5.3429  -3.3623  -0.9964
 H82  F11  F  F     0  -0.305  -3.8534  -4.8242  -0.4756
 H82  F12  F  F     0  -0.312  -5.0512  -3.9105   1.0597
 H82  O13  O  O2    0  -0.498  -4.9961  -1.0464   0.7427
 H82  C14  C  CH2   0  -0.499  -5.9451   3.2766  -1.0950
 H82  C16  C  CR16  0  -0.335  -5.8219   0.6018   2.2335
 H82  C18  C  CR16  0  -0.308  -6.3822   2.8225   1.4283
 H82  C19  C  CR56  0   0.059  -5.9585   2.4495   0.1597
 H82  N22  N  NT1   1  -0.515   9.8013  -0.9192  -0.2224
 H82  C23  C  CH2   0  -0.321   9.1821  -0.0948  -1.3037
 H82  C25  C  CH1   0  -0.052   7.1554   0.2792   0.1274
 H82  N27  N  NH1   0  -0.669   5.7178   0.1785   0.2252
 H82  C29  C  CR16  0  -0.320   2.8912  -0.4066  -0.0386
 H82  C30  C  CR6   0  -0.029   3.4263   0.8720  -0.0461
 H82  C31  C  CR16  0  -0.414   2.5665   1.9672   0.0591
 H82  C32  C  CR6   0   0.353   1.2059   1.7815   0.2034
 H82  C33  C  CR6   0   0.279   0.6606   0.4767   0.2240
 H82  C34  C  CR16  0  -0.288   1.5227  -0.6046   0.0922
 H82  C36  C  CH3   0  -0.436   0.7742   4.1157   0.3625
 H82  C37  C  C     0   0.543   4.8849   1.1502  -0.1905
 H82  O38  O  O     0  -0.490   5.2882   2.2147  -0.6413
 H82  C39  C  CR5   0   0.356  -5.1084   1.0146  -1.4874
 H82  O40  O  O     0  -0.392  -4.6465   0.0262  -2.0105
 H82  H44  H  HCR6  0   0.292  -1.6758  -3.7623  -0.5230
 H82  H48  H  HCR6  0   0.277  -6.6379   2.1631   3.4473
 H82  H50  H  HCH2  0   0.290  -6.1641   2.1475  -2.9631
 H82  H51  H  HCH2  0   0.288  -4.5275   2.7015  -2.6755
 H82  H56  H  HCH2  0   0.284   7.2716   0.4725  -2.0283
 H82  H55  H  HCH2  0   0.259   7.3337  -1.1866  -1.4502
 H82  H58  H  HCH2  0   0.264   7.4822  -1.6052   1.1366
 H82  H59  H  HCH2  0   0.292   7.5171  -0.2083   2.2052
 H82  H42  H  HCH2  0   0.296   9.6859   0.5183   1.2841
 H82  H41  H  HCH2  0   0.313   9.7875  -1.1499   1.8581
 H82  H46  H  HCH2  0   0.274  -5.2984   4.1469  -0.9721
 H82  H45  H  HCH2  0   0.274  -6.9427   3.6549  -1.3219
 H82  H47  H  HCR6  0   0.281  -5.7743  -0.1127   3.0446
 H82  H49  H  HCR6  0   0.265  -6.7636   3.8173   1.6188
 H82  H52  H  HNT1  0   0.465   9.5070  -1.8876  -0.3673
 H82  H53  H  HCH2  0   0.312   9.5626  -0.4671  -2.2526
 H82  H54  H  HCH2  0   0.295   9.5415   0.9257  -1.1635
 H82  H57  H  HCH1  0   0.262   7.4348   1.3251   0.2832
 H82  H60  H  HNH1  0   0.410   5.3367  -0.6568   0.6399
 H82  H64  H  HCR6  0   0.258   3.5174  -1.2809  -0.1602
 H82  H65  H  HCR6  0   0.285   2.9826   2.9650   0.0316
 H82  H66  H  HCR6  0   0.292   1.1290  -1.6074   0.0853
 H82  H67  H  HCH3  0   0.266  -0.1032   4.7413   0.5004
 H82  H68  H  HCH3  0   0.235   1.4659   4.2835   1.1911
 H82  H69  H  HCH3  0   0.235   1.2656   4.3927  -0.5731
 H82  N2   N  NH1   0  -0.756  -0.7143   0.3967   0.4011
 H82  O35  O  O2    0  -0.484   0.3109   2.7785   0.3322
 H82  C28  C  CH3   0  -0.533  11.2806  -0.8960  -0.2969
 H82  H62  H  HCH3  0   0.295  11.6811  -1.5579   0.4651
 H82  H63  H  HCH3  0   0.294  11.5885  -1.2349  -1.2811
 H82  H61  H  HCH3  0   0.288  11.6265   0.1198  -0.1280
 H82  H43  H  HNH1  0   0.418  -1.1719   1.2649   0.6396

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
 H82  C21  C14  single    1.533  0.020  1.533
 H82  C21  C39  single    1.517  0.020  1.517
 H82  C14  C19  single    1.503  0.020  1.503
 H82  C39  O40  double    1.210  0.020  1.210
 H82  C39  C20  single    1.472  0.020  1.472
 H82  C19  C20  aromatic  1.389  0.020  1.389
 H82  C19  C18  aromatic  1.389  0.020  1.389
 H82  C20  C15  aromatic  1.391  0.020  1.391
 H82  C18  C17  aromatic  1.386  0.020  1.386
 H82  F12  C9   single    1.341  0.020  1.341
 H82  C15  O13  single    1.375  0.020  1.375
 H82  C15  C16  aromatic  1.378  0.020  1.378
 H82  C17  C16  aromatic  1.396  0.020  1.396
 H82  O13  C5   single    1.332  0.020  1.332
 H82  C9   F11  single    1.338  0.020  1.338
 H82  C9   F10  single    1.340  0.020  1.340
 H82  C9   C6   single    1.486  0.020  1.486
 H82  C5   C6   aromatic  1.404  0.020  1.404
 H82  C5   N4   aromatic  1.301  0.020  1.301
 H82  C6   C7   aromatic  1.380  0.020  1.380
 H82  N4   C3   aromatic  1.339  0.020  1.339
 H82  C26  C1   single    1.514  0.020  1.514
 H82  C26  C25  single    1.523  0.020  1.523
 H82  C1   N22  single    1.494  0.020  1.494
 H82  C7   N8   aromatic  1.325  0.020  1.325
 H82  C34  C29  aromatic  1.389  0.020  1.389
 H82  C34  C33  aromatic  1.389  0.020  1.389
 H82  C29  C30  aromatic  1.386  0.020  1.386
 H82  C3   N8   aromatic  1.327  0.020  1.327
 H82  C3   N2   single    1.353  0.020  1.353
 H82  N22  C28  single    1.481  0.020  1.481
 H82  N22  C23  single    1.494  0.020  1.494
 H82  N27  C25  single    1.444  0.020  1.444
 H82  N27  C37  single    1.346  0.020  1.346
 H82  N2   C33  single    1.389  0.020  1.389
 H82  C25  C24  single    1.528  0.020  1.528
 H82  C33  C32  aromatic  1.414  0.020  1.414
 H82  C30  C37  single    1.492  0.020  1.492
 H82  C30  C31  aromatic  1.396  0.020  1.396
 H82  C37  O38  double    1.224  0.020  1.224
 H82  C24  C23  single    1.515  0.020  1.515
 H82  C32  C31  aromatic  1.381  0.020  1.381
 H82  C32  O35  single    1.346  0.020  1.346
 H82  O35  C36  single    1.416  0.020  1.416
 H82  C7   H44  single    0.930  0.020  1.080
 H82  C17  H48  single    0.930  0.020  1.080
 H82  C21  H50  single    0.970  0.020  1.090
 H82  C21  H51  single    0.970  0.020  1.090
 H82  C24  H56  single    0.970  0.020  1.090
 H82  C24  H55  single    0.970  0.020  1.090
 H82  C26  H58  single    0.970  0.020  1.090
 H82  C26  H59  single    0.970  0.020  1.090
 H82  C28  H62  single    0.970  0.020  1.090
 H82  C28  H63  single    0.970  0.020  1.090
 H82  C28  H61  single    0.970  0.020  1.090
 H82  C1   H42  single    0.970  0.020  1.090
 H82  C1   H41  single    0.970  0.020  1.090
 H82  N2   H43  single    0.860  0.020  1.020
 H82  C14  H46  single    0.970  0.020  1.090
 H82  C14  H45  single    0.970  0.020  1.090
 H82  C16  H47  single    0.930  0.020  1.080
 H82  C18  H49  single    0.930  0.020  1.080
 H82  N22  H52  single    0.890  0.020  1.040
 H82  C23  H53  single    0.970  0.020  1.090
 H82  C23  H54  single    0.970  0.020  1.090
 H82  C25  H57  single    0.970  0.020  1.090
 H82  N27  H60  single    0.860  0.020  1.020
 H82  C29  H64  single    0.930  0.020  1.080
 H82  C31  H65  single    0.930  0.020  1.080
 H82  C34  H66  single    0.930  0.020  1.080
 H82  C36  H67  single    0.970  0.020  1.090
 H82  C36  H68  single    0.970  0.020  1.090
 H82  C36  H69  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
 H82  O13  C5   N4   119.55  3.000
 H82  N4   C5   C6   122.82  3.000
 H82  O13  C5   C6   117.60  3.000
 H82  C9   C6   C7   123.15  3.000
 H82  C7   C6   C5   114.70  3.000
 H82  C9   C6   C5   122.15  3.000
 H82  H44  C7   N8   115.68  3.000
 H82  H44  C7   C6   120.80  3.000
 H82  N8   C7   C6   123.52  3.000
 H82  C16  C15  O13  118.91  3.000
 H82  C16  C15  C20  119.99  3.000
 H82  O13  C15  C20  120.99  3.000
 H82  H48  C17  C18  119.66  3.000
 H82  H48  C17  C16  118.83  3.000
 H82  C18  C17  C16  121.51  3.000
 H82  C39  C20  C19  110.04  3.000
 H82  C19  C20  C15  120.32  3.000
 H82  C39  C20  C15  129.63  3.000
 H82  H51  C21  H50  106.70  3.000
 H82  H51  C21  C39  109.43  3.000
 H82  H50  C21  C39  109.06  3.000
 H82  H51  C21  C14  112.82  3.000
 H82  H50  C21  C14  112.31  3.000
 H82  C39  C21  C14  106.48  3.000
 H82  H55  C24  H56  107.19  3.000
 H82  H55  C24  C25  109.88  3.000
 H82  H56  C24  C25  110.61  3.000
 H82  H55  C24  C23  110.12  3.000
 H82  H56  C24  C23  107.87  3.000
 H82  C25  C24  C23  111.09  3.000
 H82  H59  C26  H58  107.20  3.000
 H82  H59  C26  C25  110.71  3.000
 H82  H58  C26  C25  110.29  3.000
 H82  H59  C26  C1   107.80  3.000
 H82  H58  C26  C1   109.59  3.000
 H82  C25  C26  C1   111.15  3.000
 H82  H41  C1   H42  108.46  3.000
 H82  H41  C1   N22  107.32  3.000
 H82  H42  C1   N22  106.58  3.000
 H82  H41  C1   C26  111.31  3.000
 H82  H42  C1   C26  111.65  3.000
 H82  N22  C1   C26  111.30  3.000
 H82  N8   C3   N4   125.33  3.000
 H82  N8   C3   N2   120.74  3.000
 H82  N4   C3   N2   113.93  3.000
 H82  C3   N4   C5   117.30  3.000
 H82  C3   N8   C7   116.32  3.000
 H82  F12  C9   F11  106.84  3.000
 H82  F11  C9   F10  106.92  3.000
 H82  F12  C9   F10  106.51  3.000
 H82  F10  C9   C6   112.32  3.000
 H82  F11  C9   C6   111.53  3.000
 H82  F12  C9   C6   112.35  3.000
 H82  C15  O13  C5   119.62  3.000
 H82  H45  C14  H46  106.78  3.000
 H82  H45  C14  C19  110.88  3.000
 H82  H46  C14  C19  110.50  3.000
 H82  H45  C14  C21  112.22  3.000
 H82  H46  C14  C21  111.89  3.000
 H82  C19  C14  C21  104.65  3.000
 H82  H47  C16  C17  120.51  3.000
 H82  H47  C16  C15  120.28  3.000
 H82  C17  C16  C15  119.20  3.000
 H82  H49  C18  C19  121.02  3.000
 H82  H49  C18  C17  120.37  3.000
 H82  C19  C18  C17  118.61  3.000
 H82  C18  C19  C14  128.14  3.000
 H82  C18  C19  C20  120.37  3.000
 H82  C14  C19  C20  111.49  3.000
 H82  H52  N22  C23  107.51  3.000
 H82  H52  N22  C1   107.66  3.000
 H82  C23  N22  C1   111.29  3.000
 H82  H52  N22  C28  107.17  3.000
 H82  C23  N22  C28  111.64  3.000
 H82  C1   N22  C28  111.33  3.000
 H82  H54  C23  H53  108.48  3.000
 H82  H54  C23  N22  106.66  3.000
 H82  H53  C23  N22  107.31  3.000
 H82  H54  C23  C24  111.60  3.000
 H82  H53  C23  C24  111.66  3.000
 H82  N22  C23  C24  110.91  3.000
 H82  H57  C25  N27  108.13  3.000
 H82  H57  C25  C26  108.51  3.000
 H82  N27  C25  C26  109.87  3.000
 H82  H57  C25  C24  108.71  3.000
 H82  N27  C25  C24  112.07  3.000
 H82  C26  C25  C24  109.48  3.000
 H82  H60  N27  C37  119.46  3.000
 H82  H60  N27  C25  117.53  3.000
 H82  C37  N27  C25  123.01  3.000
 H82  H64  C29  C34  117.74  3.000
 H82  H64  C29  C30  121.41  3.000
 H82  C34  C29  C30  120.83  3.000
 H82  C37  C30  C31  117.58  3.000
 H82  C31  C30  C29  119.04  3.000
 H82  C37  C30  C29  123.37  3.000
 H82  H65  C31  C32  120.39  3.000
 H82  H65  C31  C30  119.00  3.000
 H82  C32  C31  C30  120.60  3.000
 H82  O35  C32  C33  115.19  3.000
 H82  O35  C32  C31  124.44  3.000
 H82  C33  C32  C31  120.37  3.000
 H82  C34  C33  C32  118.52  3.000
 H82  C32  C33  N2   115.90  3.000
 H82  C34  C33  N2   125.57  3.000
 H82  H66  C34  C33  119.89  3.000
 H82  H66  C34  C29  119.49  3.000
 H82  C33  C34  C29  120.62  3.000
 H82  H69  C36  H68  109.02  3.000
 H82  H69  C36  H67  109.03  3.000
 H82  H68  C36  H67  109.06  3.000
 H82  H69  C36  O35  111.62  3.000
 H82  H68  C36  O35  111.63  3.000
 H82  H67  C36  O35  106.40  3.000
 H82  O38  C37  C30  121.32  3.000
 H82  O38  C37  N27  122.53  3.000
 H82  C30  C37  N27  116.14  3.000
 H82  O40  C39  C21  126.07  3.000
 H82  O40  C39  C20  126.63  3.000
 H82  C21  C39  C20  107.29  3.000
 H82  H43  N2   C33  115.42  3.000
 H82  H43  N2   C3   113.46  3.000
 H82  C33  N2   C3   131.11  3.000
 H82  C36  O35  C32  118.96  3.000
 H82  H61  C28  H63  110.04  3.000
 H82  H61  C28  H62  110.09  3.000
 H82  H63  C28  H62  109.96  3.000
 H82  H61  C28  N22  108.95  3.000
 H82  H63  C28  N22  108.90  3.000
 H82  H62  C28  N22  108.87  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
 H82  CONST_01  N8   C7   C6   C5      0.00   0.0  0
 H82  CONST_02  N8   C3   N4   C5      0.00   0.0  0
 H82  CONST_03  C3   N4   C5   C6      0.00   0.0  0
 H82  CONST_04  C3   N8   C7   C6      0.00   0.0  0
 H82  CONST_05  N4   C5   C6   C7      0.00   0.0  0
 H82  CONST_06  N4   C3   N8   C7      0.00   0.0  0
 H82  CONST_07  C18  C19  C20  C15     0.00   0.0  0
 H82  CONST_08  C18  C17  C16  C15     0.00   0.0  0
 H82  CONST_09  C20  C19  C18  C17     0.00   0.0  0
 H82  CONST_10  C20  C15  C16  C17     0.00   0.0  0
 H82  CONST_11  C19  C20  C15  C16     0.00   0.0  0
 H82  CONST_12  C19  C18  C17  C16     0.00   0.0  0
 H82  CONST_13  C32  C33  C34  C29     0.00   0.0  0
 H82  CONST_14  C32  C31  C30  C29     0.00   0.0  0
 H82  CONST_15  C33  C34  C29  C30     0.00   0.0  0
 H82  CONST_16  C33  C32  C31  C30     0.00   0.0  0
 H82  CONST_17  C34  C29  C30  C31     0.00   0.0  0
 H82  CONST_18  C34  C33  C32  C31     0.00   0.0  0
 H82  CONST_19  N2   C3   N4   C5    180.00   0.0  0
 H82  CONST_20  O13  C5   C6   C7    180.00   0.0  0
 H82  CONST_21  N2   C3   N8   C7    180.00   0.0  0
 H82  CONST_22  O13  C15  C16  C17   180.00   0.0  0
 H82  CONST_23  C29  C34  C33  N2    180.00   0.0  0
 H82  CONST_24  C31  C32  C33  N2    180.00   0.0  0
 H82  CONST_25  O13  C5   N4   C3    180.00   0.0  0
 H82  CONST_26  C9   C6   C5   N4    180.00   0.0  0
 H82  CONST_27  C9   C6   C7   N8    180.00   0.0  0
 H82  CONST_28  C39  C20  C15  O13     0.00   0.0  0
 H82  CONST_29  C19  C20  C15  O13   180.00   0.0  0
 H82  CONST_30  O35  C32  C31  C30   180.00   0.0  0
 H82  CONST_31  C37  C30  C31  C32   180.00   0.0  0
 H82  CONST_32  C37  C30  C29  C34   180.00   0.0  0
 H82  CONST_33  O35  C32  C33  C34   180.00   0.0  0
 H82  CONST_34  H44  C7   C6   C5    180.00   0.0  0
 H82  CONST_35  H48  C17  C16  C15   180.00   0.0  0
 H82  CONST_36  H49  C18  C19  C20   180.00   0.0  0
 H82  CONST_37  H47  C16  C15  C20   180.00   0.0  0
 H82  CONST_38  H65  C31  C30  C29   180.00   0.0  0
 H82  CONST_39  H66  C34  C29  C30   180.00   0.0  0
 H82  CONST_40  H64  C29  C30  C31   180.00   0.0  0
 H82  CONST_41  C30  C37  N27  C25   180.00   0.0  0
 H82  CONST_42  O38  C37  N27  C25     0.00   0.0  0
 H82  CONST_43  H60  N27  C37  C30     0.00   0.0  0
 H82  Var_01    C21  C39  C20  C15   178.31  30.0  1
 H82  Var_02    C14  C21  C39  C20     1.93  30.0  1
 H82  Var_03    C21  C14  C19  C20     1.95  30.0  1
 H82  Var_04    C39  C21  C14  C19    -2.30  30.0  1
 H82  Var_05    C25  C26  C1   N22   -56.41  30.0  1
 H82  Var_06    C25  C24  C23  N22    56.95  30.0  1
 H82  Var_07    C20  C15  O13  C5     70.41  30.0  3
 H82  Var_08    N4   C5   O13  C15    10.16  30.0  2
 H82  Var_09    C34  C33  N2   C3    -11.86  30.0  2
 H82  Var_10    C33  N2   C3   N4    178.15  30.0  2
 H82  Var_11    F12  C9   C6   C5    -59.86  30.0  2
 H82  Var_12    C29  C30  C37  N27   -26.47  30.0  2
 H82  Var_13    H67  C36  O35  C32  -178.35  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
 H82  chir_01  N22  C1   C28  C23  positiv
 H82  chir_02  C25  N27  C26  C24  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
 H82  plan-1  C5   0.020
 H82  plan-1  C6   0.020
 H82  plan-1  C7   0.020
 H82  plan-1  C3   0.020
 H82  plan-1  N4   0.020
 H82  plan-1  N8   0.020
 H82  plan-1  C9   0.020
 H82  plan-1  O13  0.020
 H82  plan-1  H44  0.020
 H82  plan-1  N2   0.020
 H82  plan-2  C15  0.020
 H82  plan-2  C17  0.020
 H82  plan-2  C20  0.020
 H82  plan-2  O13  0.020
 H82  plan-2  C14  0.020
 H82  plan-2  C16  0.020
 H82  plan-2  C18  0.020
 H82  plan-2  C19  0.020
 H82  plan-2  C39  0.020
 H82  plan-2  H48  0.020
 H82  plan-2  H47  0.020
 H82  plan-2  H49  0.020
 H82  plan-3  C29  0.020
 H82  plan-3  C30  0.020
 H82  plan-3  C31  0.020
 H82  plan-3  C32  0.020
 H82  plan-3  C33  0.020
 H82  plan-3  C34  0.020
 H82  plan-3  C37  0.020
 H82  plan-3  H64  0.020
 H82  plan-3  H65  0.020
 H82  plan-3  H66  0.020
 H82  plan-3  N2   0.020
 H82  plan-3  O35  0.020
 H82  plan-4  C25  0.020
 H82  plan-4  N27  0.020
 H82  plan-4  C30  0.020
 H82  plan-4  C37  0.020
 H82  plan-4  O38  0.020
 H82  plan-4  H60  0.020
 H82  plan-5  C20  0.020
 H82  plan-5  C21  0.020
 H82  plan-5  C39  0.020
 H82  plan-5  O40  0.020

