# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 16 02:45:48 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: 5-azanyl-~{N}-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)NCCCC3CCCCC3)c4ccccc4
#
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
 LBE  LBE  5-azanyl-~{N}-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide  ligand  67  34  .  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_LBE
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
 LBE  C1   C  CH2   0  -0.332    1.6592  -0.7337   3.2295
 LBE  C2   C  CR6   0   0.086    0.4463  -0.5994   2.3372
 LBE  C3   C  CR16  0  -0.279    0.3953   0.3041   1.2825
 LBE  C4   C  CR16  0  -0.257   -0.7481   0.4242   0.5088
 LBE  C5   C  CR6   0  -0.044   -1.8672  -0.3644   0.7596
 LBE  C6   C  C     0   0.533   -3.0686  -0.1752  -0.1104
 LBE  C7   C  CH2   0  -0.275   -5.1776  -1.1110  -0.9194
 LBE  C8   C  CH2   0  -0.438   -6.2878  -0.3515  -0.2010
 LBE  C9   C  CH2   0  -0.411   -7.5333  -0.2359  -1.0713
 LBE  C10  C  CH1   0  -0.221   -8.7175   0.4660  -0.4080
 LBE  C12  C  CH2   0  -0.431  -11.1675   1.0728  -0.6841
 LBE  C15  C  CH2   0  -0.421   -8.4215   1.9288  -0.0719
 LBE  C16  C  CR16  0  -0.286   -1.8209  -1.2643   1.8235
 LBE  C17  C  CR16  0  -0.278   -0.6785  -1.3777   2.5984
 LBE  C21  C  CR16  0  -0.267    7.6795   1.7925  -1.6742
 LBE  C22  C  CR16  0  -0.255    8.7151   1.8593  -2.5935
 LBE  C23  C  CR16  0  -0.249    9.6177   0.8092  -2.7111
 LBE  C24  C  CR16  0  -0.252    9.4922  -0.3047  -1.8932
 LBE  C25  C  CR16  0  -0.312    8.4710  -0.3714  -0.9549
 LBE  C26  C  CR15  0  -0.066    5.2818   1.2953   1.6625
 LBE  O1   O  O     0  -0.497   -3.2201   0.8582  -0.7524
 LBE  N1   N  NH1   0  -0.654   -3.9455  -1.1894  -0.1630
 LBE  C14  C  CH2   0  -0.428   -9.6275   2.6312   0.5454
 LBE  C13  C  CH2   0  -0.428  -10.8553   2.5281  -0.3523
 LBE  C11  C  CH2   0  -0.413   -9.9585   0.3743  -1.2974
 LBE  N    N  NH1   0  -0.667    2.8552  -0.1231   2.7158
 LBE  C    C  C     0   0.543    3.5819  -0.6899   1.7287
 LBE  O    O  O     0  -0.509    3.2811  -1.7884   1.2606
 LBE  C18  C  CR5   0  -0.332    4.7350   0.0573   1.2519
 LBE  N4   N  N     0  -0.290    6.3333   1.6288   0.9675
 LBE  N3   N  NR5   0  -0.461    6.5093   0.6121   0.0820
 LBE  C19  C  CR5   0   0.611    5.5675  -0.3494   0.2054
 LBE  N2   N  NH2   0  -0.847    5.4594  -1.4084  -0.6228
 LBE  C20  C  CR6   0   0.323    7.5602   0.6734  -0.8588
 LBE  H1   H  HCH2  0   0.281    1.4433  -0.2689   4.1928
 LBE  H2   H  HCH2  0   0.262    1.8421  -1.7900   3.4342
 LBE  H3   H  HCR6  0   0.245    1.2508   0.9275   1.0559
 LBE  H4   H  HCR6  0   0.257   -0.7667   1.1366  -0.3049
 LBE  H5   H  HCH2  0   0.247   -5.4983  -2.1323  -1.1274
 LBE  H6   H  HCH2  0   0.234   -4.9724  -0.6415  -1.8837
 LBE  H7   H  HCH2  0   0.218   -6.5316  -0.8620   0.7358
 LBE  H8   H  HCH2  0   0.229   -5.9204   0.6412   0.0683
 LBE  H9   H  HCH2  0   0.209   -7.2777   0.2950  -1.9965
 LBE  H10  H  HCH2  0   0.217   -7.8496  -1.2394  -1.3783
 LBE  H11  H  HCH1  0   0.202   -8.9399  -0.0542   0.5348
 LBE  H12  H  HCH2  0   0.206  -11.4624   0.5476   0.2312
 LBE  H13  H  HCH2  0   0.223  -12.0212   1.0125  -1.3640
 LBE  H14  H  HCH2  0   0.226   -7.5708   1.9996   0.6103
 LBE  H15  H  HCH2  0   0.202   -8.1261   2.4513  -0.9905
 LBE  H16  H  HCR6  0   0.255   -2.6770  -1.8760   2.0800
 LBE  H17  H  HCR6  0   0.257   -0.6644  -2.0822   3.4217
 LBE  H18  H  HCR6  0   0.273    6.9672   2.6021  -1.5876
 LBE  H19  H  HCR6  0   0.267    8.8112   2.7315  -3.2264
 LBE  H20  H  HCR6  0   0.266   10.4192   0.8621  -3.4356
 LBE  H21  H  HCR6  0   0.268   10.1981  -1.1205  -1.9714
 LBE  H22  H  HCR6  0   0.288    8.4018  -1.2233  -0.2895
 LBE  H23  H  HCR5  0   0.265    4.9402   1.9483   2.4532
 LBE  H24  H  HNH1  0   0.407   -3.7565  -2.0416   0.3369
 LBE  H25  H  HCH2  0   0.206   -9.8510   2.1767   1.5170
 LBE  H26  H  HCH2  0   0.224   -9.3874   3.6790   0.7428
 LBE  H27  H  HCH2  0   0.206  -10.6712   3.0796  -1.2810
 LBE  H28  H  HCH2  0   0.223  -11.7161   3.0033   0.1249
 LBE  H29  H  HCH2  0   0.202   -9.7307   0.8308  -2.2688
 LBE  H30  H  HCH2  0   0.221  -10.1931  -0.6752  -1.4977
 LBE  H31  H  HNH1  0   0.406    3.0861   0.8000   3.0412
 LBE  H32  H  HNH2  0   0.403    6.2577  -1.7068  -1.1573
 LBE  H33  H  HNH2  0   0.406    4.8514  -2.1451  -0.3038

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
 LBE  C23  C24  aromatic  1.388  0.020  1.388
 LBE  C23  C22  aromatic  1.390  0.020  1.390
 LBE  C24  C25  aromatic  1.388  0.020  1.388
 LBE  C22  C21  aromatic  1.386  0.020  1.386
 LBE  C25  C20  aromatic  1.389  0.020  1.389
 LBE  C21  C20  aromatic  1.390  0.020  1.390
 LBE  C20  N3   single    1.412  0.020  1.412
 LBE  N2   C19  single    1.349  0.020  1.349
 LBE  N3   C19  aromatic  1.352  0.020  1.352
 LBE  N3   N4   aromatic  1.360  0.020  1.360
 LBE  C19  C18  aromatic  1.398  0.020  1.398
 LBE  N4   C26  aromatic  1.304  0.020  1.304
 LBE  C18  C26  aromatic  1.414  0.020  1.414
 LBE  C18  C    single    1.454  0.020  1.454
 LBE  O    C    double    1.231  0.020  1.231
 LBE  C    N    single    1.350  0.020  1.350
 LBE  N    C1   single    1.438  0.020  1.438
 LBE  C1   C2   single    1.512  0.020  1.512
 LBE  C17  C2   aromatic  1.393  0.020  1.393
 LBE  C17  C16  aromatic  1.385  0.020  1.385
 LBE  C2   C3   aromatic  1.390  0.020  1.390
 LBE  C16  C5   aromatic  1.394  0.020  1.394
 LBE  C3   C4   aromatic  1.386  0.020  1.386
 LBE  C5   C4   aromatic  1.392  0.020  1.392
 LBE  C5   C6   single    1.495  0.020  1.495
 LBE  O1   C6   double    1.226  0.020  1.226
 LBE  C6   N1   single    1.342  0.020  1.342
 LBE  N1   C7   single    1.448  0.020  1.448
 LBE  C7   C8   single    1.525  0.020  1.525
 LBE  C14  C15  single    1.526  0.020  1.526
 LBE  C14  C13  single    1.524  0.020  1.524
 LBE  C15  C10  single    1.530  0.020  1.530
 LBE  C8   C9   single    1.524  0.020  1.524
 LBE  C10  C9   single    1.528  0.020  1.528
 LBE  C10  C11  single    1.530  0.020  1.530
 LBE  C13  C12  single    1.525  0.020  1.525
 LBE  C12  C11  single    1.525  0.020  1.525
 LBE  C1   H1   single    0.970  0.020  1.090
 LBE  C1   H2   single    0.970  0.020  1.090
 LBE  C3   H3   single    0.930  0.020  1.080
 LBE  C4   H4   single    0.930  0.020  1.080
 LBE  C7   H5   single    0.970  0.020  1.090
 LBE  C7   H6   single    0.970  0.020  1.090
 LBE  C8   H7   single    0.970  0.020  1.090
 LBE  C8   H8   single    0.970  0.020  1.090
 LBE  C9   H9   single    0.970  0.020  1.090
 LBE  C9   H10  single    0.970  0.020  1.090
 LBE  C10  H11  single    0.970  0.020  1.090
 LBE  C12  H12  single    0.970  0.020  1.090
 LBE  C12  H13  single    0.970  0.020  1.090
 LBE  C15  H14  single    0.970  0.020  1.090
 LBE  C15  H15  single    0.970  0.020  1.090
 LBE  C16  H16  single    0.930  0.020  1.080
 LBE  C17  H17  single    0.930  0.020  1.080
 LBE  C21  H18  single    0.930  0.020  1.080
 LBE  C22  H19  single    0.930  0.020  1.080
 LBE  C23  H20  single    0.930  0.020  1.080
 LBE  C24  H21  single    0.930  0.020  1.080
 LBE  C25  H22  single    0.930  0.020  1.080
 LBE  C26  H23  single    0.930  0.020  1.080
 LBE  N1   H24  single    0.860  0.020  1.020
 LBE  C14  H25  single    0.970  0.020  1.090
 LBE  C14  H26  single    0.970  0.020  1.090
 LBE  C13  H27  single    0.970  0.020  1.090
 LBE  C13  H28  single    0.970  0.020  1.090
 LBE  C11  H29  single    0.970  0.020  1.090
 LBE  C11  H30  single    0.970  0.020  1.090
 LBE  N    H31  single    0.860  0.020  1.020
 LBE  N2   H32  single    0.890  0.020  1.040
 LBE  N2   H33  single    0.890  0.020  1.040

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
 LBE  H2   C1   H1   106.24  3.000
 LBE  H2   C1   N    109.80  3.000
 LBE  H1   C1   N    107.40  3.000
 LBE  H2   C1   C2   109.34  3.000
 LBE  H1   C1   C2   108.94  3.000
 LBE  N    C1   C2   114.76  3.000
 LBE  C17  C2   C3   118.43  3.000
 LBE  C3   C2   C1   122.35  3.000
 LBE  C17  C2   C1   119.19  3.000
 LBE  H3   C3   C4   119.03  3.000
 LBE  H3   C3   C2   120.29  3.000
 LBE  C4   C3   C2   120.68  3.000
 LBE  H4   C4   C5   119.67  3.000
 LBE  H4   C4   C3   119.42  3.000
 LBE  C5   C4   C3   120.91  3.000
 LBE  C16  C5   C6   123.52  3.000
 LBE  C6   C5   C4   118.00  3.000
 LBE  C16  C5   C4   118.46  3.000
 LBE  N1   C6   O1   122.40  3.000
 LBE  N1   C6   C5   116.89  3.000
 LBE  O1   C6   C5   120.70  3.000
 LBE  H6   C7   H5   106.83  3.000
 LBE  H6   C7   N1   108.95  3.000
 LBE  H5   C7   N1   107.41  3.000
 LBE  H6   C7   C8   109.80  3.000
 LBE  H5   C7   C8   110.01  3.000
 LBE  N1   C7   C8   113.60  3.000
 LBE  H8   C8   H7   106.73  3.000
 LBE  H8   C8   C9   110.29  3.000
 LBE  H7   C8   C9   110.01  3.000
 LBE  H8   C8   C7   108.90  3.000
 LBE  H7   C8   C7   109.46  3.000
 LBE  C9   C8   C7   111.34  3.000
 LBE  H10  C9   H9   105.91  3.000
 LBE  H10  C9   C10  108.57  3.000
 LBE  H9   C9   C10  108.93  3.000
 LBE  H10  C9   C8   109.05  3.000
 LBE  H9   C9   C8   109.15  3.000
 LBE  C10  C9   C8   114.86  3.000
 LBE  H11  C10  C11  107.83  3.000
 LBE  H11  C10  C15  107.64  3.000
 LBE  C11  C10  C15  110.00  3.000
 LBE  H11  C10  C9   108.16  3.000
 LBE  C11  C10  C9   110.42  3.000
 LBE  C15  C10  C9   112.62  3.000
 LBE  H13  C12  H12  106.44  3.000
 LBE  H13  C12  C11  110.10  3.000
 LBE  H12  C12  C11  109.25  3.000
 LBE  H13  C12  C13  110.36  3.000
 LBE  H12  C12  C13  109.32  3.000
 LBE  C11  C12  C13  111.24  3.000
 LBE  H15  C15  H14  106.39  3.000
 LBE  H15  C15  C14  109.40  3.000
 LBE  H14  C15  C14  109.44  3.000
 LBE  H15  C15  C10  108.88  3.000
 LBE  H14  C15  C10  110.47  3.000
 LBE  C14  C15  C10  112.09  3.000
 LBE  H16  C16  C17  118.24  3.000
 LBE  H16  C16  C5   121.27  3.000
 LBE  C17  C16  C5   120.48  3.000
 LBE  H17  C17  C16  119.28  3.000
 LBE  H17  C17  C2   119.69  3.000
 LBE  C16  C17  C2   121.03  3.000
 LBE  H18  C21  C20  119.94  3.000
 LBE  H18  C21  C22  120.59  3.000
 LBE  C20  C21  C22  119.48  3.000
 LBE  H19  C22  C23  120.13  3.000
 LBE  H19  C22  C21  119.55  3.000
 LBE  C23  C22  C21  120.32  3.000
 LBE  H20  C23  C24  120.07  3.000
 LBE  H20  C23  C22  120.06  3.000
 LBE  C24  C23  C22  119.87  3.000
 LBE  H21  C24  C25  119.51  3.000
 LBE  H21  C24  C23  120.25  3.000
 LBE  C25  C24  C23  120.23  3.000
 LBE  H22  C25  C20  120.47  3.000
 LBE  H22  C25  C24  120.00  3.000
 LBE  C20  C25  C24  119.52  3.000
 LBE  H23  C26  N4   119.36  3.000
 LBE  H23  C26  C18  128.25  3.000
 LBE  N4   C26  C18  112.39  3.000
 LBE  H24  N1   C7   117.74  3.000
 LBE  H24  N1   C6   119.87  3.000
 LBE  C7   N1   C6   122.39  3.000
 LBE  H26  C14  H25  106.40  3.000
 LBE  H26  C14  C13  110.38  3.000
 LBE  H25  C14  C13  109.26  3.000
 LBE  H26  C14  C15  109.92  3.000
 LBE  H25  C14  C15  109.20  3.000
 LBE  C13  C14  C15  111.54  3.000
 LBE  H28  C13  H27  106.47  3.000
 LBE  H28  C13  C14  110.35  3.000
 LBE  H27  C13  C14  109.25  3.000
 LBE  H28  C13  C12  110.41  3.000
 LBE  H27  C13  C12  109.29  3.000
 LBE  C14  C13  C12  110.95  3.000
 LBE  H30  C11  H29  106.35  3.000
 LBE  H30  C11  C12  110.06  3.000
 LBE  H29  C11  C12  109.28  3.000
 LBE  H30  C11  C10  109.75  3.000
 LBE  H29  C11  C10  108.75  3.000
 LBE  C12  C11  C10  112.45  3.000
 LBE  H31  N    C    119.88  3.000
 LBE  H31  N    C1   117.73  3.000
 LBE  C    N    C1   122.04  3.000
 LBE  C18  C    O    121.83  3.000
 LBE  O    C    N    121.39  3.000
 LBE  C18  C    N    116.78  3.000
 LBE  C19  C18  C    124.62  3.000
 LBE  C    C18  C26  131.38  3.000
 LBE  C19  C18  C26  104.00  3.000
 LBE  N3   N4   C26  105.08  3.000
 LBE  C20  N3   C19  127.62  3.000
 LBE  C19  N3   N4   112.48  3.000
 LBE  C20  N3   N4   119.86  3.000
 LBE  N2   C19  N3   123.94  3.000
 LBE  N3   C19  C18  106.04  3.000
 LBE  N2   C19  C18  129.83  3.000
 LBE  H33  N2   H32  115.49  3.000
 LBE  H33  N2   C19  115.36  3.000
 LBE  H32  N2   C19  119.71  3.000
 LBE  N3   C20  C25  120.10  3.000
 LBE  N3   C20  C21  119.33  3.000
 LBE  C25  C20  C21  120.57  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
 LBE  CONST_01  C5   C16  C17  C2      0.00   0.0  0
 LBE  CONST_02  C5   C4   C3   C2      0.00   0.0  0
 LBE  CONST_03  C16  C17  C2   C3      0.00   0.0  0
 LBE  CONST_04  C16  C5   C4   C3      0.00   0.0  0
 LBE  CONST_05  C17  C2   C3   C4      0.00   0.0  0
 LBE  CONST_06  C17  C16  C5   C4      0.00   0.0  0
 LBE  CONST_07  C24  C23  C22  C21     0.00   0.0  0
 LBE  CONST_08  C24  C25  C20  C21     0.00   0.0  0
 LBE  CONST_11  C25  C24  C23  C22     0.00   0.0  0
 LBE  CONST_12  C25  C20  C21  C22     0.00   0.0  0
 LBE  CONST_13  N3   C20  C21  C22   180.00   0.0  0
 LBE  CONST_14  C20  C25  C24  C23     0.00   0.0  0
 LBE  CONST_15  C20  C21  C22  C23     0.00   0.0  0
 LBE  CONST_16  N3   C20  C25  C24   180.00   0.0  0
 LBE  CONST_19  C20  N3   N4   C26   180.00   0.0  0
 LBE  CONST_20  C19  N3   N4   C26     0.00   0.0  0
 LBE  CONST_21  N3   C19  C18  C26     0.00   0.0  0
 LBE  CONST_22  C20  N3   C19  C18   180.00   0.0  0
 LBE  CONST_23  N4   N3   C19  C18     0.00   0.0  0
 LBE  CONST_24  N3   N4   C26  C18     0.00   0.0  0
 LBE  CONST_25  C19  C18  C26  N4      0.00   0.0  0
 LBE  CONST_26  C16  C17  C2   C1    180.00   0.0  0
 LBE  CONST_27  C4   C3   C2   C1    180.00   0.0  0
 LBE  CONST_28  C6   C5   C4   C3    180.00   0.0  0
 LBE  CONST_29  C17  C16  C5   C6    180.00   0.0  0
 LBE  CONST_30  N2   C19  C18  C26   180.00   0.0  0
 LBE  CONST_31  N3   C19  C18  C     180.00   0.0  0
 LBE  CONST_32  N4   C26  C18  C     180.00   0.0  0
 LBE  CONST_33  N2   C19  N3   N4    180.00   0.0  0
 LBE  CONST_34  C20  N3   C19  N2      0.00   0.0  0
 LBE  CONST_35  H16  C16  C17  C2    180.00   0.0  0
 LBE  CONST_36  H4   C4   C3   C2    180.00   0.0  0
 LBE  CONST_37  H17  C17  C2   C3    180.00   0.0  0
 LBE  CONST_38  H3   C3   C4   C5    180.00   0.0  0
 LBE  CONST_39  H20  C23  C22  C21   180.00   0.0  0
 LBE  CONST_40  H22  C25  C20  C21   180.00   0.0  0
 LBE  CONST_41  H21  C24  C23  C22   180.00   0.0  0
 LBE  CONST_42  H18  C21  C22  C23   180.00   0.0  0
 LBE  CONST_43  H19  C22  C23  C24   180.00   0.0  0
 LBE  CONST_44  H23  C26  N4   N3    180.00   0.0  0
 LBE  CONST_47  C18  C    N    C1    180.00   0.0  0
 LBE  CONST_48  C7   N1   C6   C5    180.00   0.0  0
 LBE  CONST_49  H24  N1   C6   C5      0.00   0.0  0
 LBE  CONST_50  H31  N    C    C18     0.00   0.0  0
 LBE  CONST_51  O    C    N    C1      0.00   0.0  0
 LBE  CONST_52  O1   C6   N1   C7      0.00   0.0  0
 LBE  Var_01    C13  C14  C15  C10   -55.52  30.0  1
 LBE  Var_02    C13  C12  C11  C10    55.48  30.0  1
 LBE  Var_03    C15  C14  C13  C12    55.12  30.0  1
 LBE  Var_04    C11  C12  C13  C14   -54.92  30.0  1
 LBE  Var_05    N    C1   C2   C3    -15.03  30.0  2
 LBE  Var_06    O1   C6   C5   C4    -20.24  30.0  2
 LBE  Var_07    O    C    C18  C26  -177.88  30.0  2
 LBE  Var_08    C    N    C1   C2    -76.13  30.0  1
 LBE  Var_09    C10  C9   C8   C7    177.76  30.0  3
 LBE  Var_10    C8   C7   N1   C6    -80.06  30.0  3
 LBE  Var_11    N1   C7   C8   C9    176.96  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
 LBE  chir_01  C10  C15  C9  C11  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
 LBE  plan-1  C26  0.020
 LBE  plan-1  C    0.020
 LBE  plan-1  C18  0.020
 LBE  plan-1  N4   0.020
 LBE  plan-1  N3   0.020
 LBE  plan-1  C19  0.020
 LBE  plan-1  N2   0.020
 LBE  plan-1  C20  0.020
 LBE  plan-1  H23  0.020
 LBE  plan-2  C1   0.020
 LBE  plan-2  C2   0.020
 LBE  plan-2  C3   0.020
 LBE  plan-2  C4   0.020
 LBE  plan-2  C5   0.020
 LBE  plan-2  C6   0.020
 LBE  plan-2  C16  0.020
 LBE  plan-2  C17  0.020
 LBE  plan-2  H3   0.020
 LBE  plan-2  H4   0.020
 LBE  plan-2  H16  0.020
 LBE  plan-2  H17  0.020
 LBE  plan-3  C21  0.020
 LBE  plan-3  C22  0.020
 LBE  plan-3  C23  0.020
 LBE  plan-3  C24  0.020
 LBE  plan-3  C25  0.020
 LBE  plan-3  N3   0.020
 LBE  plan-3  C20  0.020
 LBE  plan-3  H18  0.020
 LBE  plan-3  H19  0.020
 LBE  plan-3  H20  0.020
 LBE  plan-3  H21  0.020
 LBE  plan-3  H22  0.020
 LBE  plan-4  C5   0.020
 LBE  plan-4  C6   0.020
 LBE  plan-4  C7   0.020
 LBE  plan-4  O1   0.020
 LBE  plan-4  N1   0.020
 LBE  plan-4  H24  0.020
 LBE  plan-5  C1   0.020
 LBE  plan-5  N    0.020
 LBE  plan-5  C    0.020
 LBE  plan-5  O    0.020
 LBE  plan-5  C18  0.020
 LBE  plan-5  H31  0.020
 LBE  plan-6  C19  0.020
 LBE  plan-6  N2   0.020
 LBE  plan-6  H32  0.020
 LBE  plan-6  H33  0.020

