# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 22:42:48 2020
#   Inital geometry file: a 158 line input string
#   Ligand name: N-(3-{[5-bromo-2-({3-[(pyrrolidin-1-ylcarbonyl)amino]phenyl}amino)pyrimidin-4-yl]amino}propyl)-2,2-dimethylpropanediamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br
#
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
 LI8  LI8  N-(3-{[5-bromo-2-({3-[(pyrrolidin-1-ylcarbonyl)amino]phenyl}amino)pyrimidin-4-yl]amino}propyl)-2,2-dimethylpropanediamide  ligand  66  35  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LI8
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
 LI8  C1    C   CR6   0  -0.305   0.6676   3.9782  -0.9310
 LI8  C2    C   CR6   0   0.605   0.9251   2.6414  -0.5239
 LI8  N3    N   N     0  -0.530  -0.0980   1.8137  -0.3502
 LI8  C4    C   CR6   0   0.611  -1.3329   2.2652  -0.5700
 LI8  N5    N   N     0  -0.493  -1.6615   3.4917  -0.9525
 LI8  C6    C   CR16  0   0.014  -0.6416   4.3311  -1.1269
 LI8  BR7   BR  BR    0  -0.032   2.0504   5.2230  -1.2010
 LI8  N8    N   NH1   0  -0.772  -2.2987   1.3285  -0.3624
 LI8  C10   C   CR6   0   0.402  -3.6805   1.3639  -0.5157
 LI8  C11   C   CR16  0  -0.454  -4.3404   0.1598  -0.2372
 LI8  C12   C   CR6   0   0.402  -5.7215   0.0598  -0.3596
 LI8  C13   C   CR16  0  -0.378  -6.4517   1.1832  -0.7650
 LI8  C14   C   CR16  0  -0.233  -5.7898   2.3642  -1.0377
 LI8  C15   C   CR16  0  -0.342  -4.4112   2.4812  -0.9193
 LI8  N16   N   NH1   0  -0.806  -6.4402  -1.1146  -0.1470
 LI8  C18   C   C     0   0.738  -6.0249  -2.2579   0.4963
 LI8  O19   O   O     0  -0.533  -4.9449  -2.3496   1.0690
 LI8  N20   N   NT    0  -0.513  -6.9049  -3.2802   0.4568
 LI8  C21   C   CH2   0  -0.250  -6.6231  -4.5295   1.1534
 LI8  C22   C   CH2   0  -0.484  -7.9240  -5.3092   1.0078
 LI8  C23   C   CH2   0  -0.474  -8.4734  -4.8258  -0.3302
 LI8  C24   C   CH2   0  -0.301  -8.1318  -3.3395  -0.3298
 LI8  N25   N   NH1   0  -0.670   2.1544   2.1678  -0.3080
 LI8  C27   C   CH2   0  -0.240   2.4152   0.7968   0.0768
 LI8  C28   C   CH2   0  -0.501   3.9123   0.5508   0.1528
 LI8  N29   N   NH1   0  -0.643   5.6178  -1.1472   0.6406
 LI8  C31   C   C     0   0.585   6.2225  -2.1846   0.0510
 LI8  O32   O   O     0  -0.501   5.6311  -3.0193  -0.6213
 LI8  C33   C   CH2   0  -0.262   4.1979  -0.8854   0.5676
 LI8  C34   C   CT    0  -0.300   7.7441  -2.2989   0.2093
 LI8  C35   C   CH3   0  -0.700   8.3766  -1.2965   1.1796
 LI8  C36   C   CH3   0  -0.692   8.3561  -2.1039  -1.1803
 LI8  C37   C   C     0   0.557   7.9451  -3.6939   0.8133
 LI8  O38   O   O     0  -0.496   7.3998  -3.9727   1.8724
 LI8  N39   N   NH2   0  -0.803   8.7446  -4.5435   0.1629
 LI8  H6    H   HCR6  0   0.282  -0.8975   5.3372  -1.4410
 LI8  HN8   H   HNH1  0   0.407  -1.9213   0.4372  -0.0782
 LI8  H11   H   HCR6  0   0.284  -3.7604  -0.6973   0.0696
 LI8  H13   H   HCR6  0   0.262  -7.5286   1.1257  -0.8663
 LI8  H14   H   HCR6  0   0.256  -6.3618   3.2280  -1.3520
 LI8  H15   H   HCR6  0   0.280  -3.9211   3.4143  -1.1400
 LI8  H16   H   HNH1  0   0.423  -7.4074  -1.0625  -0.4249
 LI8  H211  H   HCH2  0   0.232  -5.7900  -5.0593   0.6814
 LI8  H212  H   HCH2  0   0.245  -6.3551  -4.3525   2.1953
 LI8  H221  H   HCH2  0   0.252  -7.7624  -6.3859   1.0405
 LI8  H222  H   HCH2  0   0.239  -8.6136  -5.0529   1.8151
 LI8  H231  H   HCH2  0   0.242  -7.9570  -5.3241  -1.1532
 LI8  H232  H   HCH2  0   0.254  -9.5416  -4.9997  -0.4504
 LI8  H241  H   HCH2  0   0.244  -8.9319  -2.7531   0.1349
 LI8  H242  H   HCH2  0   0.254  -7.9781  -2.9587  -1.3415
 LI8  H25   H   HNH1  0   0.406   2.9455   2.7758  -0.4414
 LI8  H271  H   HCH2  0   0.240   1.9617   0.1161  -0.6489
 LI8  H272  H   HCH2  0   0.238   1.9496   0.5827   1.0429
 LI8  H281  H   HCH2  0   0.245   4.3622   1.2389   0.8751
 LI8  H282  H   HCH2  0   0.248   4.3714   0.7514  -0.8185
 LI8  H29   H   HNH1  0   0.413   6.1637  -0.5300   1.2190
 LI8  H331  H   HCH2  0   0.252   3.7622  -1.5784  -0.1499
 LI8  H332  H   HCH2  0   0.244   3.7351  -1.0916   1.5370
 LI8  H351  H   HCH3  0   0.250   8.2784  -0.2738   0.8112
 LI8  H352  H   HCH3  0   0.253   7.9455  -1.3522   2.1790
 LI8  H353  H   HCH3  0   0.264   9.4449  -1.4963   1.2723
 LI8  H361  H   HCH3  0   0.249   9.4446  -2.1732  -1.1455
 LI8  H362  H   HCH3  0   0.252   7.9812  -2.8248  -1.9065
 LI8  H363  H   HCH3  0   0.260   8.1159  -1.1075  -1.5536
 LI8  H391  H   HNH2  0   0.418   9.1748  -4.3267  -0.7185
 LI8  H392  H   HNH2  0   0.404   8.9102  -5.4631   0.5392

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
 LI8  C1   C2    aromatic  1.421  0.020  1.421
 LI8  C1   C6    aromatic  1.370  0.020  1.370
 LI8  C1   BR7   single    1.880  0.020  1.880
 LI8  C2   N3    aromatic  1.327  0.020  1.327
 LI8  C2   N25   single    1.335  0.020  1.335
 LI8  N3   C4    aromatic  1.333  0.020  1.333
 LI8  C4   N5    aromatic  1.326  0.020  1.326
 LI8  C4   N8    single    1.361  0.020  1.361
 LI8  N5   C6    aromatic  1.332  0.020  1.332
 LI8  C6   H6    single    0.930  0.020  1.080
 LI8  N8   C10   single    1.391  0.020  1.391
 LI8  N8   HN8   single    0.860  0.020  1.020
 LI8  C10  C11   aromatic  1.401  0.020  1.401
 LI8  C10  C15   aromatic  1.395  0.020  1.395
 LI8  C11  C12   aromatic  1.390  0.020  1.390
 LI8  C11  H11   single    0.930  0.020  1.080
 LI8  C12  C13   aromatic  1.400  0.020  1.400
 LI8  C12  N16   single    1.393  0.020  1.393
 LI8  C13  C14   aromatic  1.381  0.020  1.381
 LI8  C13  H13   single    0.930  0.020  1.080
 LI8  C14  C15   aromatic  1.389  0.020  1.389
 LI8  C14  H14   single    0.930  0.020  1.080
 LI8  C15  H15   single    0.930  0.020  1.080
 LI8  N16  C18   single    1.376  0.020  1.376
 LI8  N16  H16   single    0.860  0.020  1.020
 LI8  C18  O19   double    1.226  0.020  1.226
 LI8  C18  N20   single    1.349  0.020  1.349
 LI8  N20  C21   single    1.458  0.020  1.458
 LI8  N20  C24   single    1.459  0.020  1.459
 LI8  C21  C22   single    1.524  0.020  1.524
 LI8  C21  H211  single    0.970  0.020  1.090
 LI8  C21  H212  single    0.970  0.020  1.090
 LI8  C22  C23   single    1.525  0.020  1.525
 LI8  C22  H221  single    0.970  0.020  1.090
 LI8  C22  H222  single    0.970  0.020  1.090
 LI8  C23  C24   single    1.525  0.020  1.525
 LI8  C23  H231  single    0.970  0.020  1.090
 LI8  C23  H232  single    0.970  0.020  1.090
 LI8  C24  H241  single    0.970  0.020  1.090
 LI8  C24  H242  single    0.970  0.020  1.090
 LI8  N25  C27   single    1.448  0.020  1.448
 LI8  N25  H25   single    0.860  0.020  1.020
 LI8  C27  C28   single    1.519  0.020  1.519
 LI8  C27  H271  single    0.970  0.020  1.090
 LI8  C27  H272  single    0.970  0.020  1.090
 LI8  C28  C33   single    1.522  0.020  1.522
 LI8  C28  H281  single    0.970  0.020  1.090
 LI8  C28  H282  single    0.970  0.020  1.090
 LI8  N29  C31   single    1.338  0.020  1.338
 LI8  N29  C33   single    1.446  0.020  1.446
 LI8  N29  H29   single    0.860  0.020  1.020
 LI8  C31  O32   double    1.224  0.020  1.224
 LI8  C31  C34   single    1.534  0.020  1.534
 LI8  C33  H331  single    0.970  0.020  1.090
 LI8  C33  H332  single    0.970  0.020  1.090
 LI8  C34  C35   single    1.532  0.020  1.532
 LI8  C34  C36   single    1.531  0.020  1.531
 LI8  C34  C37   single    1.533  0.020  1.533
 LI8  C35  H351  single    0.970  0.020  1.090
 LI8  C35  H352  single    0.970  0.020  1.090
 LI8  C35  H353  single    0.970  0.020  1.090
 LI8  C36  H361  single    0.970  0.020  1.090
 LI8  C36  H362  single    0.970  0.020  1.090
 LI8  C36  H363  single    0.970  0.020  1.090
 LI8  C37  O38   double    1.223  0.020  1.223
 LI8  C37  N39   single    1.336  0.020  1.336
 LI8  N39  H391  single    0.860  0.020  1.020
 LI8  N39  H392  single    0.860  0.020  1.020

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
 LI8  BR7   C1   C6    120.78  3.000
 LI8  BR7   C1   C2    122.06  3.000
 LI8  C6    C1   C2    117.16  3.000
 LI8  N25   C2   N3    117.86  3.000
 LI8  N25   C2   C1    123.16  3.000
 LI8  N3    C2   C1    118.97  3.000
 LI8  C4    N3   C2    118.77  3.000
 LI8  N8    C4   N5    120.31  3.000
 LI8  N8    C4   N3    113.52  3.000
 LI8  N5    C4   N3    126.18  3.000
 LI8  C6    N5   C4    115.52  3.000
 LI8  H6    C6   N5    116.22  3.000
 LI8  H6    C6   C1    120.38  3.000
 LI8  N5    C6   C1    123.40  3.000
 LI8  HN8   N8   C10   115.17  3.000
 LI8  HN8   N8   C4    112.67  3.000
 LI8  C10   N8   C4    132.11  3.000
 LI8  C15   C10  C11   119.95  3.000
 LI8  C15   C10  N8    124.95  3.000
 LI8  C11   C10  N8    115.10  3.000
 LI8  H11   C11  C12   120.12  3.000
 LI8  H11   C11  C10   119.07  3.000
 LI8  C12   C11  C10   120.81  3.000
 LI8  N16   C12  C13   116.85  3.000
 LI8  N16   C12  C11   124.03  3.000
 LI8  C13   C12  C11   119.08  3.000
 LI8  H13   C13  C14   120.23  3.000
 LI8  H13   C13  C12   120.20  3.000
 LI8  C14   C13  C12   119.57  3.000
 LI8  H14   C14  C15   118.81  3.000
 LI8  H14   C14  C13   119.11  3.000
 LI8  C15   C14  C13   122.08  3.000
 LI8  H15   C15  C14   120.49  3.000
 LI8  H15   C15  C10   121.00  3.000
 LI8  C14   C15  C10   118.51  3.000
 LI8  H16   N16  C18   117.49  3.000
 LI8  H16   N16  C12   114.17  3.000
 LI8  C18   N16  C12   128.03  3.000
 LI8  N20   C18  O19   122.11  3.000
 LI8  N20   C18  N16   114.76  3.000
 LI8  O19   C18  N16   123.12  3.000
 LI8  C24   N20  C21   112.67  3.000
 LI8  C24   N20  C18   126.52  3.000
 LI8  C21   N20  C18   120.60  3.000
 LI8  H212  C21  H211  107.67  3.000
 LI8  H212  C21  C22   112.60  3.000
 LI8  H211  C21  C22   111.16  3.000
 LI8  H212  C21  N20   111.42  3.000
 LI8  H211  C21  N20   110.85  3.000
 LI8  C22   C21  N20   103.17  3.000
 LI8  H222  C22  H221  107.66  3.000
 LI8  H222  C22  C23   110.28  3.000
 LI8  H221  C22  C23   113.14  3.000
 LI8  H222  C22  C21   110.39  3.000
 LI8  H221  C22  C21   112.11  3.000
 LI8  C23   C22  C21   103.25  3.000
 LI8  H232  C23  H231  107.93  3.000
 LI8  H232  C23  C24   112.05  3.000
 LI8  H231  C23  C24   109.82  3.000
 LI8  H232  C23  C22   113.56  3.000
 LI8  H231  C23  C22   110.26  3.000
 LI8  C24   C23  C22   103.18  3.000
 LI8  H242  C24  H241  108.01  3.000
 LI8  H242  C24  C23   111.78  3.000
 LI8  H241  C24  C23   110.99  3.000
 LI8  H242  C24  N20   111.54  3.000
 LI8  H241  C24  N20   111.34  3.000
 LI8  C23   C24  N20   103.19  3.000
 LI8  H25   N25  C27   117.75  3.000
 LI8  H25   N25  C2    119.20  3.000
 LI8  C27   N25  C2    123.02  3.000
 LI8  H272  C27  H271  106.73  3.000
 LI8  H272  C27  C28   110.10  3.000
 LI8  H271  C27  C28   109.95  3.000
 LI8  H272  C27  N25   110.09  3.000
 LI8  H271  C27  N25   109.78  3.000
 LI8  C28   C27  N25   110.13  3.000
 LI8  H282  C28  H281  107.37  3.000
 LI8  H282  C28  C33   109.68  3.000
 LI8  H281  C28  C33   109.65  3.000
 LI8  H282  C28  C27   109.86  3.000
 LI8  H281  C28  C27   109.66  3.000
 LI8  C33   C28  C27   110.57  3.000
 LI8  H29   N29  C33   116.79  3.000
 LI8  H29   N29  C31   118.91  3.000
 LI8  C33   N29  C31   124.21  3.000
 LI8  C34   C31  O32   119.02  3.000
 LI8  C34   C31  N29   117.43  3.000
 LI8  O32   C31  N29   123.54  3.000
 LI8  H332  C33  H331  107.14  3.000
 LI8  H332  C33  N29   109.68  3.000
 LI8  H331  C33  N29   108.12  3.000
 LI8  H332  C33  C28   109.89  3.000
 LI8  H331  C33  C28   110.25  3.000
 LI8  N29   C33  C28   111.65  3.000
 LI8  C37   C34  C36   114.90  3.000
 LI8  C37   C34  C35   106.96  3.000
 LI8  C36   C34  C35   109.06  3.000
 LI8  C37   C34  C31   103.80  3.000
 LI8  C36   C34  C31   107.06  3.000
 LI8  C35   C34  C31   115.23  3.000
 LI8  H353  C35  H352  107.46  3.000
 LI8  H353  C35  H351  106.77  3.000
 LI8  H352  C35  H351  108.77  3.000
 LI8  H353  C35  C34   109.78  3.000
 LI8  H352  C35  C34   112.59  3.000
 LI8  H351  C35  C34   111.24  3.000
 LI8  H363  C36  H362  107.49  3.000
 LI8  H363  C36  H361  106.77  3.000
 LI8  H362  C36  H361  108.81  3.000
 LI8  H363  C36  C34   109.81  3.000
 LI8  H362  C36  C34   112.53  3.000
 LI8  H361  C36  C34   111.21  3.000
 LI8  N39   C37  O38   122.91  3.000
 LI8  N39   C37  C34   117.74  3.000
 LI8  O38   C37  C34   119.33  3.000
 LI8  H392  N39  H391  117.03  3.000
 LI8  H392  N39  C37   119.82  3.000
 LI8  H391  N39  C37   123.12  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
 LI8  CONST_01  C4    N3   C2   C1      0.00   0.0  0
 LI8  CONST_02  C4    N5   C6   C1      0.00   0.0  0
 LI8  CONST_03  N5    C6   C1   C2      0.00   0.0  0
 LI8  CONST_04  N5    C4   N3   C2      0.00   0.0  0
 LI8  CONST_05  C6    C1   C2   N3      0.00   0.0  0
 LI8  CONST_06  C6    N5   C4   N3      0.00   0.0  0
 LI8  CONST_07  C13   C12  C11  C10     0.00   0.0  0
 LI8  CONST_08  C13   C14  C15  C10     0.00   0.0  0
 LI8  CONST_09  C14   C15  C10  C11     0.00   0.0  0
 LI8  CONST_10  C14   C13  C12  C11     0.00   0.0  0
 LI8  CONST_11  C15   C10  C11  C12     0.00   0.0  0
 LI8  CONST_12  C15   C14  C13  C12     0.00   0.0  0
 LI8  CONST_13  N8    C4   N3   C2    180.00   0.0  0
 LI8  CONST_14  BR7   C1   C2   N3    180.00   0.0  0
 LI8  CONST_15  N25   C2   N3   C4    180.00   0.0  0
 LI8  CONST_16  BR7   C1   C6   N5    180.00   0.0  0
 LI8  CONST_17  N25   C2   C1   C6    180.00   0.0  0
 LI8  CONST_18  N8    C4   N5   C6    180.00   0.0  0
 LI8  CONST_19  C12   C11  C10  N8    180.00   0.0  0
 LI8  CONST_20  C14   C15  C10  N8    180.00   0.0  0
 LI8  CONST_21  N16   C12  C11  C10   180.00   0.0  0
 LI8  CONST_22  N16   C12  C13  C14   180.00   0.0  0
 LI8  CONST_23  H6    C6   C1   C2    180.00   0.0  0
 LI8  CONST_24  H14   C14  C15  C10   180.00   0.0  0
 LI8  CONST_25  H15   C15  C10  C11   180.00   0.0  0
 LI8  CONST_26  H13   C13  C12  C11   180.00   0.0  0
 LI8  CONST_27  H11   C11  C12  C13   180.00   0.0  0
 LI8  CONST_28  C21   N20  C18  O19     0.00   0.0  0
 LI8  CONST_29  C24   N20  C18  O19   180.00   0.0  0
 LI8  CONST_30  C27   N25  C2   C1    180.00   0.0  0
 LI8  CONST_31  C27   N25  C2   N3      0.00   0.0  0
 LI8  CONST_33  N20   C18  N16  C12   180.00   0.0  0
 LI8  CONST_34  C18   N16  C12  C13   180.00   0.0  0
 LI8  CONST_35  C21   N20  C18  N16   180.00   0.0  0
 LI8  CONST_36  C24   N20  C18  N16     0.00   0.0  0
 LI8  CONST_37  H25   N25  C2   C1      0.00   0.0  0
 LI8  CONST_38  H16   N16  C12  C11   180.00   0.0  0
 LI8  CONST_39  O19   C18  N16  C12     0.00   0.0  0
 LI8  CONST_40  C33   N29  C31  O32     0.00   0.0  0
 LI8  CONST_41  C34   C31  N29  C33   180.00   0.0  0
 LI8  CONST_42  H29   N29  C31  O32   180.00   0.0  0
 LI8  CONST_43  H391  N39  C37  C34     0.00   0.0  0
 LI8  CONST_44  H392  N39  C37  C34   180.00   0.0  0
 LI8  Var_01    C23   C22  C21  N20    30.96  30.0  1
 LI8  Var_02    C22   C23  C24  N20    30.68  30.0  1
 LI8  Var_03    C23   C24  N20  C21   -11.72  30.0  1
 LI8  Var_04    C24   C23  C22  C21   -38.44  30.0  1
 LI8  Var_05    C24   N20  C21  C22   -12.15  30.0  1
 LI8  Var_06    C10   N8   C4   N3   -177.58  30.0  2
 LI8  Var_07    C11   C10  N8   C4    177.95  30.0  2
 LI8  Var_08    C28   C27  N25  C2    176.18  30.0  3
 LI8  Var_09    C33   C28  C27  N25   179.55  30.0  3
 LI8  Var_10    N29   C33  C28  C27   179.70  30.0  3
 LI8  Var_11    C31   N29  C33  C28  -129.52  30.0  1
 LI8  Var_12    C35   C34  C31  N29     7.35  30.0  3
 LI8  Var_13    O38   C37  C34  C31   -57.69  30.0  3
 LI8  Var_14    H351  C35  C34  C31   -65.60  30.0  3
 LI8  Var_15    H361  C36  C34  C31  -179.97  30.0  3

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
 LI8  plan-1  C1    0.020
 LI8  plan-1  C2    0.020
 LI8  plan-1  N3    0.020
 LI8  plan-1  C4    0.020
 LI8  plan-1  N5    0.020
 LI8  plan-1  C6    0.020
 LI8  plan-1  BR7   0.020
 LI8  plan-1  N8    0.020
 LI8  plan-1  N25   0.020
 LI8  plan-1  H6    0.020
 LI8  plan-2  N8    0.020
 LI8  plan-2  C10   0.020
 LI8  plan-2  C11   0.020
 LI8  plan-2  C12   0.020
 LI8  plan-2  C13   0.020
 LI8  plan-2  C14   0.020
 LI8  plan-2  C15   0.020
 LI8  plan-2  N16   0.020
 LI8  plan-2  H11   0.020
 LI8  plan-2  H13   0.020
 LI8  plan-2  H14   0.020
 LI8  plan-2  H15   0.020
 LI8  plan-3  N29   0.020
 LI8  plan-3  C31   0.020
 LI8  plan-3  O32   0.020
 LI8  plan-3  C33   0.020
 LI8  plan-3  C34   0.020
 LI8  plan-3  H29   0.020
 LI8  plan-4  C34   0.020
 LI8  plan-4  C37   0.020
 LI8  plan-4  O38   0.020
 LI8  plan-4  N39   0.020
 LI8  plan-4  H391  0.020
 LI8  plan-4  H392  0.020
 LI8  plan-5  C12   0.020
 LI8  plan-5  N16   0.020
 LI8  plan-5  C18   0.020
 LI8  plan-5  O19   0.020
 LI8  plan-5  N20   0.020
 LI8  plan-5  C21   0.020
 LI8  plan-5  C24   0.020
 LI8  plan-5  H16   0.020
 LI8  plan-6  C2    0.020
 LI8  plan-6  N25   0.020
 LI8  plan-6  C27   0.020
 LI8  plan-6  H25   0.020

