# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 16 05:16:22 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: ~{N}-[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]-2-[[[1-(2-methylphenyl)pyrazol-4-yl]carbonylamino]methyl]-1,3-thiazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1n2cc(cn2)C(=O)NCc3sc(cn3)C(=O)N[C@@H](CCC4CCCCC4)C(N)=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
 LB5  LB5  ~{N}-[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]-2-[[[1-(2-methylphenyl)pyrazol-4-yl]carbonylamino]methyl]-1,3-thiazole-5-carboxamide  ligand  68  36  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LB5
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
 LB5  N1   N  N     0  -0.264    6.5252  -0.8885   0.1238
 LB5  C2   C  CR16  0  -0.312   10.6980   0.0571  -0.6629
 LB5  O2   O  O     0  -0.496    3.5760   2.5394  -0.6452
 LB5  N3   N  N     0  -0.402    0.5182  -1.2496  -0.3202
 LB5  C4   C  CR16  0  -0.277   10.3144   1.5965   1.1432
 LB5  N4   N  NH1   0  -0.658   -4.1602  -1.2126  -0.5305
 LB5  C5   C  CR16  0  -0.266    8.9509   1.3777   1.0217
 LB5  C6   C  CR6   0   0.279    8.4746   0.5034   0.0547
 LB5  C10  C  C     0   0.520    3.6401   1.3283  -0.4717
 LB5  C8   C  CR5   0  -0.286    4.9242   0.6473  -0.2582
 LB5  C7   C  CR15  0   0.078    6.1526   1.2717  -0.2773
 LB5  C9   C  CR15  0  -0.065    5.2311  -0.7066  -0.0018
 LB5  N    N  NR5   0  -0.393    7.0713   0.3210  -0.0496
 LB5  C3   C  CR16  0  -0.231   11.1890   0.9275   0.3001
 LB5  C1   C  CR6   0   0.097    9.3326  -0.1723  -0.8151
 LB5  C    C  CH3   0  -0.720    8.8288  -1.0937  -1.8852
 LB5  N2   N  NH1   0  -0.676    2.5487   0.5443  -0.4577
 LB5  C11  C  CH2   0  -0.281    1.2323   1.0820  -0.6718
 LB5  C12  C  CR5   0   0.041    0.2192  -0.0008  -0.4866
 LB5  S    S  S2    0   0.278   -1.4672   0.3353  -0.4841
 LB5  C14  C  CR5   0  -0.395   -1.7802  -1.3450  -0.2469
 LB5  C13  C  CR15  0   0.047   -0.5969  -2.0138  -0.1785
 LB5  C15  C  C     0   0.564   -3.1189  -1.9537  -0.1102
 LB5  O1   O  O     0  -0.469   -3.2486  -3.0628   0.3831
 LB5  C16  C  CH1   0  -0.190   -5.5033  -1.7321  -0.4807
 LB5  C25  C  C     0   0.520   -5.6647  -2.9057  -1.4511
 LB5  O    O  O     0  -0.483   -5.0264  -2.9726  -2.4880
 LB5  N5   N  NH2   0  -0.799   -6.5950  -3.7967  -1.0871
 LB5  C17  C  CH2   0  -0.471   -6.5036  -0.6283  -0.8331
 LB5  C18  C  CH2   0  -0.403   -6.5463   0.4856   0.2068
 LB5  C19  C  CH1   0  -0.225   -7.4391   1.6669  -0.1717
 LB5  C24  C  CH2   0  -0.413   -7.3862   2.7376   0.9191
 LB5  C23  C  CH2   0  -0.432   -8.2655   3.9419   0.5990
 LB5  C22  C  CH2   0  -0.428   -9.7066   3.5190   0.3358
 LB5  C21  C  CH2   0  -0.428   -9.7720   2.4614  -0.7597
 LB5  C20  C  CH2   0  -0.427   -8.8887   1.2590  -0.4384
 LB5  H1   H  HCR6  0   0.259   11.3892  -0.4489  -1.3256
 LB5  H2   H  HCR6  0   0.265   10.6872   2.2775   1.8964
 LB5  H3   H  HNH1  0   0.406   -3.9954  -0.4302  -1.1459
 LB5  H4   H  HCR6  0   0.277    8.2549   1.8795   1.6820
 LB5  H5   H  HCR5  0   0.309    6.4248   2.3003  -0.4489
 LB5  H6   H  HCR5  0   0.270    4.5621  -1.5481   0.1035
 LB5  H7   H  HCR6  0   0.263   12.2559   1.0864   0.3864
 LB5  H8   H  HCH3  0   0.257    8.4823  -2.0398  -1.4697
 LB5  H9   H  HCH3  0   0.246    7.9925  -0.6590  -2.4339
 LB5  H10  H  HCH3  0   0.251    9.6205  -1.3127  -2.5997
 LB5  H11  H  HNH1  0   0.412    2.6265  -0.4578  -0.3738
 LB5  H12  H  HCH2  0   0.284    1.0262   1.8975   0.0259
 LB5  H13  H  HCH2  0   0.285    1.1293   1.4995  -1.6790
 LB5  H14  H  HCR5  0   0.291   -0.5033  -3.0801  -0.0320
 LB5  H15  H  HCH1  0   0.277   -5.7073  -2.0768   0.5375
 LB5  H16  H  HNH2  0   0.409   -7.0714  -3.7392  -0.2035
 LB5  H17  H  HNH2  0   0.404   -6.8248  -4.5732  -1.6856
 LB5  H18  H  HCH2  0   0.241   -6.2558  -0.2231  -1.8203
 LB5  H19  H  HCH2  0   0.259   -7.4892  -1.0878  -0.9275
 LB5  H20  H  HCH2  0   0.217   -6.8860   0.0668   1.1613
 LB5  H21  H  HCH2  0   0.227   -5.5348   0.8640   0.3856
 LB5  H22  H  HCH1  0   0.206   -7.0428   2.1101  -1.0966
 LB5  H23  H  HCH2  0   0.203   -7.7158   2.2941   1.8669
 LB5  H24  H  HCH2  0   0.223   -6.3515   3.0577   1.0728
 LB5  H25  H  HCH2  0   0.224   -8.2235   4.6635   1.4185
 LB5  H26  H  HCH2  0   0.207   -7.8716   4.4545  -0.2855
 LB5  H27  H  HCH2  0   0.206  -10.1387   3.1136   1.2577
 LB5  H28  H  HCH2  0   0.224  -10.3142   4.3858   0.0633
 LB5  H29  H  HCH2  0   0.225  -10.8035   2.1340  -0.9122
 LB5  H30  H  HCH2  0   0.207   -9.4458   2.9029  -1.7081
 LB5  H31  H  HCH2  0   0.231   -8.9410   0.5437  -1.2630
 LB5  H32  H  HCH2  0   0.203   -9.2828   0.7431   0.4461

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
 LB5  C2   C3   aromatic  1.388  0.020  1.388
 LB5  C2   C1   aromatic  1.393  0.020  1.393
 LB5  C    C1   single    1.499  0.020  1.499
 LB5  C3   C4   aromatic  1.387  0.020  1.387
 LB5  C1   C6   aromatic  1.396  0.020  1.396
 LB5  N1   C9   aromatic  1.313  0.020  1.313
 LB5  N1   N    aromatic  1.338  0.020  1.338
 LB5  C4   C5   aromatic  1.386  0.020  1.386
 LB5  C6   C5   aromatic  1.388  0.020  1.388
 LB5  C6   N    single    1.419  0.020  1.419
 LB5  C9   C8   aromatic  1.412  0.020  1.412
 LB5  N    C7   aromatic  1.342  0.020  1.342
 LB5  C8   C7   aromatic  1.378  0.020  1.378
 LB5  C8   C10  single    1.469  0.020  1.469
 LB5  N2   C10  single    1.344  0.020  1.344
 LB5  N2   C11  single    1.438  0.020  1.438
 LB5  C10  O2   double    1.225  0.020  1.225
 LB5  C11  C12  single    1.494  0.020  1.494
 LB5  C12  S    aromatic  1.720  0.020  1.720
 LB5  C12  N3   aromatic  1.295  0.020  1.295
 LB5  S    C14  aromatic  1.726  0.020  1.726
 LB5  N3   C13  aromatic  1.359  0.020  1.359
 LB5  C21  C22  single    1.524  0.020  1.524
 LB5  C21  C20  single    1.526  0.020  1.526
 LB5  C14  C13  aromatic  1.361  0.020  1.361
 LB5  C14  C15  single    1.477  0.020  1.477
 LB5  O1   C15  double    1.221  0.020  1.221
 LB5  C22  C23  single    1.525  0.020  1.525
 LB5  C20  C19  single    1.529  0.020  1.529
 LB5  C15  N4   single    1.345  0.020  1.345
 LB5  C23  C24  single    1.525  0.020  1.525
 LB5  N4   C16  single    1.441  0.020  1.441
 LB5  C19  C24  single    1.529  0.020  1.529
 LB5  C19  C18  single    1.528  0.020  1.528
 LB5  C17  C18  single    1.525  0.020  1.525
 LB5  C17  C16  single    1.531  0.020  1.531
 LB5  C16  C25  single    1.531  0.020  1.531
 LB5  C25  N5   single    1.339  0.020  1.339
 LB5  C25  O    double    1.219  0.020  1.219
 LB5  C2   H1   single    0.930  0.020  1.080
 LB5  C4   H2   single    0.930  0.020  1.080
 LB5  N4   H3   single    0.860  0.020  1.020
 LB5  C5   H4   single    0.930  0.020  1.080
 LB5  C7   H5   single    0.930  0.020  1.080
 LB5  C9   H6   single    0.930  0.020  1.080
 LB5  C3   H7   single    0.930  0.020  1.080
 LB5  C    H8   single    0.970  0.020  1.090
 LB5  C    H9   single    0.970  0.020  1.090
 LB5  C    H10  single    0.970  0.020  1.090
 LB5  N2   H11  single    0.860  0.020  1.020
 LB5  C11  H12  single    0.970  0.020  1.090
 LB5  C11  H13  single    0.970  0.020  1.090
 LB5  C13  H14  single    0.930  0.020  1.080
 LB5  C16  H15  single    0.970  0.020  1.090
 LB5  N5   H16  single    0.860  0.020  1.020
 LB5  N5   H17  single    0.860  0.020  1.020
 LB5  C17  H18  single    0.970  0.020  1.090
 LB5  C17  H19  single    0.970  0.020  1.090
 LB5  C18  H20  single    0.970  0.020  1.090
 LB5  C18  H21  single    0.970  0.020  1.090
 LB5  C19  H22  single    0.970  0.020  1.090
 LB5  C24  H23  single    0.970  0.020  1.090
 LB5  C24  H24  single    0.970  0.020  1.090
 LB5  C23  H25  single    0.970  0.020  1.090
 LB5  C23  H26  single    0.970  0.020  1.090
 LB5  C22  H27  single    0.970  0.020  1.090
 LB5  C22  H28  single    0.970  0.020  1.090
 LB5  C21  H29  single    0.970  0.020  1.090
 LB5  C21  H30  single    0.970  0.020  1.090
 LB5  C20  H31  single    0.970  0.020  1.090
 LB5  C20  H32  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
 LB5  N    N1   C9   105.35  3.000
 LB5  H1   C2   C1   118.81  3.000
 LB5  H1   C2   C3   119.46  3.000
 LB5  C1   C2   C3   121.73  3.000
 LB5  C13  N3   C12  111.48  3.000
 LB5  H2   C4   C3   120.64  3.000
 LB5  H2   C4   C5   119.96  3.000
 LB5  C3   C4   C5   119.40  3.000
 LB5  H3   N4   C16  116.93  3.000
 LB5  H3   N4   C15  119.42  3.000
 LB5  C16  N4   C15  120.80  3.000
 LB5  H4   C5   C6   119.75  3.000
 LB5  H4   C5   C4   120.38  3.000
 LB5  C6   C5   C4   119.87  3.000
 LB5  C1   C6   N    119.98  3.000
 LB5  N    C6   C5   118.14  3.000
 LB5  C1   C6   C5   121.87  3.000
 LB5  N2   C10  C8   115.97  3.000
 LB5  N2   C10  O2   122.39  3.000
 LB5  C8   C10  O2   121.64  3.000
 LB5  C9   C8   C7   104.08  3.000
 LB5  C7   C8   C10  124.54  3.000
 LB5  C9   C8   C10  131.38  3.000
 LB5  H5   C7   N    122.04  3.000
 LB5  H5   C7   C8   131.28  3.000
 LB5  N    C7   C8   106.68  3.000
 LB5  H6   C9   C8   129.06  3.000
 LB5  H6   C9   N1   119.56  3.000
 LB5  C8   C9   N1   111.38  3.000
 LB5  C7   N    C6   126.77  3.000
 LB5  C7   N    N1   112.52  3.000
 LB5  C6   N    N1   120.67  3.000
 LB5  H7   C3   C4   120.16  3.000
 LB5  H7   C3   C2   119.75  3.000
 LB5  C4   C3   C2   120.08  3.000
 LB5  C    C1   C6   122.38  3.000
 LB5  C6   C1   C2   117.04  3.000
 LB5  C    C1   C2   120.57  3.000
 LB5  H10  C    H9   107.92  3.000
 LB5  H10  C    H8   107.87  3.000
 LB5  H9   C    H8   107.10  3.000
 LB5  H10  C    C1   110.35  3.000
 LB5  H9   C    C1   111.82  3.000
 LB5  H8   C    C1   111.60  3.000
 LB5  H11  N2   C11  117.03  3.000
 LB5  H11  N2   C10  121.19  3.000
 LB5  C11  N2   C10  121.58  3.000
 LB5  H13  C11  H12  106.55  3.000
 LB5  H13  C11  C12  109.06  3.000
 LB5  H12  C11  C12  109.50  3.000
 LB5  H13  C11  N2   111.44  3.000
 LB5  H12  C11  N2   110.89  3.000
 LB5  C12  C11  N2   109.34  3.000
 LB5  S    C12  C11  121.56  3.000
 LB5  S    C12  N3   114.51  3.000
 LB5  C11  C12  N3   123.93  3.000
 LB5  C14  S    C12   89.30  3.000
 LB5  C15  C14  C13  125.52  3.000
 LB5  C15  C14  S    125.34  3.000
 LB5  C13  C14  S    109.13  3.000
 LB5  H14  C13  C14  124.55  3.000
 LB5  H14  C13  N3   119.87  3.000
 LB5  C14  C13  N3   115.58  3.000
 LB5  O1   C15  C14  120.54  3.000
 LB5  O1   C15  N4   122.99  3.000
 LB5  C14  C15  N4   116.46  3.000
 LB5  H15  C16  C17  108.63  3.000
 LB5  H15  C16  C25  109.19  3.000
 LB5  C17  C16  C25  109.75  3.000
 LB5  H15  C16  N4   108.64  3.000
 LB5  C25  C16  N4   110.65  3.000
 LB5  C17  C16  N4   109.95  3.000
 LB5  N5   C25  O    123.95  3.000
 LB5  O    C25  C16  121.72  3.000
 LB5  N5   C25  C16  114.27  3.000
 LB5  H17  N5   H16  117.28  3.000
 LB5  H17  N5   C25  120.68  3.000
 LB5  H16  N5   C25  122.02  3.000
 LB5  H19  C17  H18  106.38  3.000
 LB5  H19  C17  C18  109.96  3.000
 LB5  H18  C17  C18  110.53  3.000
 LB5  H19  C17  C16  107.85  3.000
 LB5  H18  C17  C16  109.05  3.000
 LB5  C18  C17  C16  112.84  3.000
 LB5  H21  C18  H20  106.03  3.000
 LB5  H21  C18  C19  108.24  3.000
 LB5  H20  C18  C19  109.26  3.000
 LB5  H21  C18  C17  109.76  3.000
 LB5  H20  C18  C17  108.87  3.000
 LB5  C19  C18  C17  114.34  3.000
 LB5  H22  C19  C20  107.61  3.000
 LB5  H22  C19  C24  107.77  3.000
 LB5  C20  C19  C24  110.11  3.000
 LB5  H22  C19  C18  108.02  3.000
 LB5  C24  C19  C18  110.14  3.000
 LB5  C20  C19  C18  113.00  3.000
 LB5  H24  C24  H23  106.32  3.000
 LB5  H24  C24  C23  110.10  3.000
 LB5  H23  C24  C23  109.10  3.000
 LB5  H24  C24  C19  109.74  3.000
 LB5  H23  C24  C19  108.83  3.000
 LB5  C23  C24  C19  112.53  3.000
 LB5  H26  C23  H25  106.42  3.000
 LB5  H26  C23  C22  109.28  3.000
 LB5  H25  C23  C22  110.42  3.000
 LB5  H26  C23  C24  109.37  3.000
 LB5  H25  C23  C24  109.99  3.000
 LB5  C22  C23  C24  111.23  3.000
 LB5  H28  C22  H27  106.50  3.000
 LB5  H28  C22  C21  110.32  3.000
 LB5  H27  C22  C21  109.33  3.000
 LB5  H28  C22  C23  110.39  3.000
 LB5  H27  C22  C23  109.27  3.000
 LB5  C21  C22  C23  110.92  3.000
 LB5  H30  C21  H29  106.32  3.000
 LB5  H30  C21  C20  109.11  3.000
 LB5  H29  C21  C20  109.85  3.000
 LB5  H30  C21  C22  109.25  3.000
 LB5  H29  C21  C22  110.41  3.000
 LB5  C20  C21  C22  111.75  3.000
 LB5  H32  C20  H31  106.46  3.000
 LB5  H32  C20  C21  109.41  3.000
 LB5  H31  C20  C21  109.22  3.000
 LB5  H32  C20  C19  108.98  3.000
 LB5  H31  C20  C19  110.58  3.000
 LB5  C21  C20  C19  112.03  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
 LB5  CONST_01  C7   C8   C9   N1      0.00   0.0  0
 LB5  CONST_04  C8   C7   N    N1      0.00   0.0  0
 LB5  CONST_05  C5   C4   C3   C2      0.00   0.0  0
 LB5  CONST_06  C5   C6   C1   C2      0.00   0.0  0
 LB5  CONST_07  N    C6   C1   C2    180.00   0.0  0
 LB5  CONST_08  C14  S    C12  N3      0.00   0.0  0
 LB5  CONST_09  S    C14  C13  N3      0.00   0.0  0
 LB5  CONST_10  C1   C2   C3   C4      0.00   0.0  0
 LB5  CONST_11  C1   C6   C5   C4      0.00   0.0  0
 LB5  CONST_12  N    C6   C5   C4    180.00   0.0  0
 LB5  CONST_14  C3   C2   C1   C6      0.00   0.0  0
 LB5  CONST_15  C3   C4   C5   C6      0.00   0.0  0
 LB5  CONST_16  C9   N1   N    C6    180.00   0.0  0
 LB5  CONST_17  C8   C7   N    C6    180.00   0.0  0
 LB5  CONST_18  N    N1   C9   C8      0.00   0.0  0
 LB5  CONST_19  C9   N1   N    C7      0.00   0.0  0
 LB5  CONST_21  N    C7   C8   C9      0.00   0.0  0
 LB5  CONST_22  C13  C14  S    C12     0.00   0.0  0
 LB5  CONST_23  C14  C13  N3   C12     0.00   0.0  0
 LB5  CONST_24  C13  N3   C12  S       0.00   0.0  0
 LB5  CONST_25  C10  C8   C9   N1    180.00   0.0  0
 LB5  CONST_26  C15  C14  C13  N3    180.00   0.0  0
 LB5  CONST_27  C    C1   C6   C5    180.00   0.0  0
 LB5  CONST_28  N    C7   C8   C10   180.00   0.0  0
 LB5  CONST_29  C    C1   C6   N       0.00   0.0  0
 LB5  CONST_30  C    C1   C2   C3    180.00   0.0  0
 LB5  CONST_31  C14  S    C12  C11   180.00   0.0  0
 LB5  CONST_32  C13  N3   C12  C11   180.00   0.0  0
 LB5  CONST_33  C15  C14  S    C12   180.00   0.0  0
 LB5  CONST_34  H5   C7   N    N1    180.00   0.0  0
 LB5  CONST_35  H2   C4   C3   C2    180.00   0.0  0
 LB5  CONST_36  H1   C2   C3   C4    180.00   0.0  0
 LB5  CONST_37  H7   C3   C4   C5    180.00   0.0  0
 LB5  CONST_38  H6   C9   C8   C7    180.00   0.0  0
 LB5  CONST_39  H4   C5   C6   N       0.00   0.0  0
 LB5  CONST_40  H14  C13  N3   C12   180.00   0.0  0
 LB5  CONST_41  C11  N2   C10  C8    180.00   0.0  0
 LB5  CONST_42  C16  N4   C15  C14   180.00   0.0  0
 LB5  CONST_43  H11  N2   C10  C8      0.00   0.0  0
 LB5  CONST_45  C11  N2   C10  O2      0.00   0.0  0
 LB5  CONST_46  C16  N4   C15  O1      0.00   0.0  0
 LB5  CONST_47  H16  N5   C25  C16     0.00   0.0  0
 LB5  CONST_48  H17  N5   C25  C16   180.00   0.0  0
 LB5  Var_01    C22  C21  C20  C19   -55.30  30.0  1
 LB5  Var_02    C22  C23  C24  C19    55.41  30.0  1
 LB5  Var_03    C21  C22  C23  C24   -54.81  30.0  1
 LB5  Var_04    C20  C21  C22  C23    55.04  30.0  1
 LB5  Var_05    C9   C8   C10  O2    177.84  30.0  2
 LB5  Var_06    N2   C11  C12  N3     -7.58  30.0  1
 LB5  Var_07    S    C14  C15  N4     17.44  30.0  2
 LB5  Var_08    H8   C    C1   C2    106.37  30.0  2
 LB5  Var_09    C12  C11  N2   C10  -175.32  30.0  3
 LB5  Var_10    C19  C18  C17  C16   174.73  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
 LB5  chir_01  C16  N4   C17  C25  negativ
 LB5  chir_02  C19  C18  C24  C20  positiv

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
 LB5  plan-1  N1   0.020
 LB5  plan-1  C6   0.020
 LB5  plan-1  C10  0.020
 LB5  plan-1  C8   0.020
 LB5  plan-1  C7   0.020
 LB5  plan-1  C9   0.020
 LB5  plan-1  N    0.020
 LB5  plan-1  H5   0.020
 LB5  plan-1  H6   0.020
 LB5  plan-2  N3   0.020
 LB5  plan-2  C11  0.020
 LB5  plan-2  C12  0.020
 LB5  plan-2  S    0.020
 LB5  plan-2  C14  0.020
 LB5  plan-2  C13  0.020
 LB5  plan-2  C15  0.020
 LB5  plan-2  H14  0.020
 LB5  plan-3  C2   0.020
 LB5  plan-3  C4   0.020
 LB5  plan-3  C5   0.020
 LB5  plan-3  C6   0.020
 LB5  plan-3  N    0.020
 LB5  plan-3  C3   0.020
 LB5  plan-3  C1   0.020
 LB5  plan-3  C    0.020
 LB5  plan-3  H1   0.020
 LB5  plan-3  H2   0.020
 LB5  plan-3  H4   0.020
 LB5  plan-3  H7   0.020
 LB5  plan-4  O2   0.020
 LB5  plan-4  C10  0.020
 LB5  plan-4  C8   0.020
 LB5  plan-4  N2   0.020
 LB5  plan-4  C11  0.020
 LB5  plan-4  H11  0.020
 LB5  plan-5  N4   0.020
 LB5  plan-5  C14  0.020
 LB5  plan-5  C15  0.020
 LB5  plan-5  O1   0.020
 LB5  plan-5  C16  0.020
 LB5  plan-5  H3   0.020
 LB5  plan-6  C16  0.020
 LB5  plan-6  C25  0.020
 LB5  plan-6  O    0.020
 LB5  plan-6  N5   0.020
 LB5  plan-6  H16  0.020
 LB5  plan-6  H17  0.020

