# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 24 04:07:25 2021
#   Inital geometry file: a 174 line input string
#   Ligand name: (~{E})-3-[4-[[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]methyl]phenyl]-~{N}-oxidanyl-prop-2-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCc4ccc(/C=C/C(=O)NO)cc4)N=C(c5ccc(Cl)cc5)c2c1C
#
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
 P8N  P8N  (~{E})-3-[4-[[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]methyl]phenyl]-~{N}-oxidanyl-prop-2-enamide  ligand  67  40  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_P8N
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
 P8N  C4   C   CH2   0  -0.551  32.3861  14.7563  -2.4438
 P8N  C5   C   C     0   0.551  32.1764  13.5320  -3.3110
 P8N  C6   C   CH2   0  -0.401  32.0214  12.7159  -5.6251
 P8N  N1   N   N     0  -0.329  32.1165  17.0629  -0.6036
 P8N  C7   C   CR6   0   0.111  30.6004  12.8554  -6.1114
 P8N  C8   C   CR16  0  -0.281  30.3259  13.4188  -7.3553
 P8N  N2   N   NH1   0  -0.604  32.3490  13.7155  -4.6285
 P8N  C9   C   CR16  0  -0.302  29.0218  13.6315  -7.7701
 P8N  C10  C   CR6   0   0.137  27.9496  13.2916  -6.9445
 P8N  C11  C   C1    0  -0.242  26.5612  13.6145  -7.2622
 P8N  C12  C   C1    0  -0.406  26.1525  14.4559  -8.2158
 P8N  N3   N   NH1   0  -0.366  23.9999  14.9658  -7.3645
 P8N  C13  C   C     0   0.500  24.7312  14.7785  -8.4790
 P8N  C14  C   CR16  0  -0.289  28.2279  12.6774  -5.7218
 P8N  C15  C   CR16  0  -0.269  29.5314  12.4677  -5.3072
 P8N  N4   N   N     0  -0.344  30.2288  15.6879  -3.0510
 P8N  C20  C   CR6   0  -0.049  26.8455  17.3728  -6.2608
 P8N  C19  C   CR16  0  -0.185  28.0272  16.6728  -6.4533
 P8N  C18  C   CR16  0  -0.270  28.7008  16.1683  -5.3571
 P8N  C21  C   CR16  0  -0.200  26.3397  17.5887  -4.9894
 P8N  C22  C   CR16  0  -0.301  27.0310  17.0863  -3.8977
 P8N  C17  C   CR6   0   0.041  28.2118  16.3660  -4.0666
 P8N  C16  C   C     0   0.221  28.9742  15.8540  -2.9047
 P8N  C23  C   CR5   0   0.056  28.2561  15.6437  -1.6328
 P8N  C28  C   CR5   0   0.010  28.7459  16.1277  -0.4470
 P8N  S    S   S2    0   0.278  27.6999  15.8023   0.8692
 P8N  C26  C   CR5   0  -0.232  26.5797  14.9963  -0.1619
 P8N  C27  C   CH3   0  -0.720  25.3221  14.4157   0.3919
 P8N  C24  C   CR5   0   0.145  27.0021  14.9728  -1.4591
 P8N  C25  C   CH3   0  -0.752  26.2340  14.2756  -2.5387
 P8N  N5   N   NR5   0  -0.578  29.9876  16.7311  -0.2895
 P8N  C2   C   CR5   0   0.460  31.1156  16.3196  -0.9463
 P8N  N    N   N     0  -0.331  31.6638  17.9773   0.2982
 P8N  C1   C   CR5   0   0.404  30.3917  17.7837   0.4855
 P8N  C    C   CH3   0  -0.763  29.5048  18.5655   1.3765
 P8N  C3   C   CH1   0  -0.252  31.0241  15.2093  -1.9330
 P8N  O    O   O     0  -0.503  31.8457  12.4625  -2.8157
 P8N  O1   O   O     0  -0.480  24.2808  14.8865  -9.6081
 P8N  O2   O   OH1   0  -0.539  22.6566  15.1542  -7.4402
 P8N  H1   H   HCH2  0   0.283  33.0248  14.4794  -1.6042
 P8N  H2   H   HCH2  0   0.267  32.8691  15.5713  -2.9834
 P8N  H3   H   HCH2  0   0.269  32.1911  11.7289  -5.1971
 P8N  H4   H   HCH2  0   0.274  32.7167  12.8280  -6.4568
 P8N  H5   H   HCR6  0   0.258  31.1427  13.7016  -8.0090
 P8N  H6   H   HNH1  0   0.404  32.5363  14.6488  -4.9572
 P8N  H7   H   HCR6  0   0.257  28.8451  14.0723  -8.7431
 P8N  H8   H   H     0   0.270  25.8231  13.1334  -6.6266
 P8N  H9   H   H     0   0.281  26.8545  14.9371  -8.8878
 P8N  H10  H   HNH1  0   0.408  24.3926  14.9758  -6.4349
 P8N  H11  H   HCR6  0   0.254  27.4099  12.3720  -5.0799
 P8N  H12  H   HCR6  0   0.256  29.7196  12.0065  -4.3466
 P8N  H13  H   HCR6  0   0.280  28.4121  16.5105  -7.4506
 P8N  H14  H   HCR6  0   0.273  29.6073  15.5969  -5.5047
 P8N  H15  H   HCR6  0   0.283  25.4245  18.1460  -4.8448
 P8N  H16  H   HCR6  0   0.274  26.6393  17.2749  -2.9065
 P8N  H17  H   HCH3  0   0.261  25.2389  14.5624   1.4672
 P8N  H18  H   HCH3  0   0.263  24.4461  14.8679  -0.0746
 P8N  H19  H   HCH3  0   0.262  25.2769  13.3418   0.2023
 P8N  H20  H   HCH3  0   0.260  25.9088  13.2896  -2.2048
 P8N  H21  H   HCH3  0   0.256  25.3407  14.8337  -2.8243
 P8N  H22  H   HCH3  0   0.251  26.8308  14.1391  -3.4374
 P8N  H23  H   HCH3  0   0.285  30.0303  19.4588   1.7052
 P8N  H24  H   HCH3  0   0.271  28.5927  18.8702   0.8637
 P8N  H25  H   HCH3  0   0.272  29.2194  17.9993   2.2641
 P8N  H26  H   HCH1  0   0.293  30.5337  14.3610  -1.4327
 P8N  H27  H   HOH1  0   0.476  22.5152  16.1073  -7.5229
 P8N  CL   CL  CL    0  -0.116  25.9877  17.9789  -7.6368

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
 P8N  O1   C13  double    1.220  0.020  1.220
 P8N  O2   N3   single    1.359  0.020  1.359
 P8N  C13  C12  single    1.481  0.020  1.481
 P8N  C13  N3   single    1.346  0.020  1.346
 P8N  C12  C11  double    1.336  0.020  1.336
 P8N  C11  C10  single    1.460  0.020  1.460
 P8N  C9   C10  aromatic  1.395  0.020  1.395
 P8N  C9   C8   aromatic  1.385  0.020  1.385
 P8N  C10  C14  aromatic  1.396  0.020  1.396
 P8N  C8   C7   aromatic  1.393  0.020  1.393
 P8N  CL   C20  single    1.731  0.020  1.731
 P8N  C14  C15  aromatic  1.384  0.020  1.384
 P8N  C7   C15  aromatic  1.393  0.020  1.393
 P8N  C7   C6   single    1.508  0.020  1.508
 P8N  C19  C20  aromatic  1.387  0.020  1.387
 P8N  C19  C18  aromatic  1.382  0.020  1.382
 P8N  C6   N2   single    1.449  0.020  1.449
 P8N  C20  C21  aromatic  1.385  0.020  1.385
 P8N  C18  C17  aromatic  1.394  0.020  1.394
 P8N  N2   C5   single    1.341  0.020  1.341
 P8N  C21  C22  aromatic  1.386  0.020  1.386
 P8N  C17  C22  aromatic  1.393  0.020  1.393
 P8N  C17  C16  single    1.481  0.020  1.481
 P8N  C5   O    double    1.224  0.020  1.224
 P8N  C5   C4   single    1.515  0.020  1.515
 P8N  N4   C16  double    1.274  0.020  1.274
 P8N  N4   C3   single    1.453  0.020  1.453
 P8N  C4   C3   single    1.524  0.020  1.524
 P8N  C16  C23  single    1.476  0.020  1.476
 P8N  C3   C2   single    1.488  0.020  1.488
 P8N  C25  C24  single    1.497  0.020  1.497
 P8N  C23  C24  aromatic  1.433  0.020  1.433
 P8N  C23  C28  aromatic  1.371  0.020  1.371
 P8N  C2   N1   aromatic  1.293  0.020  1.293
 P8N  C2   N5   aromatic  1.369  0.020  1.369
 P8N  C24  C26  aromatic  1.364  0.020  1.364
 P8N  N1   N    aromatic  1.362  0.020  1.362
 P8N  N5   C28  aromatic  1.390  0.020  1.390
 P8N  N5   C1   aromatic  1.368  0.020  1.368
 P8N  C28  S    aromatic  1.712  0.020  1.712
 P8N  N    C1   aromatic  1.300  0.020  1.300
 P8N  C26  C27  single    1.492  0.020  1.492
 P8N  C26  S    aromatic  1.723  0.020  1.723
 P8N  C1   C    single    1.480  0.020  1.480
 P8N  C4   H1   single    0.970  0.020  1.090
 P8N  C4   H2   single    0.970  0.020  1.090
 P8N  C6   H3   single    0.970  0.020  1.090
 P8N  C6   H4   single    0.970  0.020  1.090
 P8N  C8   H5   single    0.930  0.020  1.080
 P8N  N2   H6   single    0.860  0.020  1.020
 P8N  C9   H7   single    0.930  0.020  1.080
 P8N  C11  H8   single    0.930  0.020  1.080
 P8N  C12  H9   single    0.930  0.020  1.080
 P8N  N3   H10  single    0.860  0.020  1.020
 P8N  C14  H11  single    0.930  0.020  1.080
 P8N  C15  H12  single    0.930  0.020  1.080
 P8N  C19  H13  single    0.930  0.020  1.080
 P8N  C18  H14  single    0.930  0.020  1.080
 P8N  C21  H15  single    0.930  0.020  1.080
 P8N  C22  H16  single    0.930  0.020  1.080
 P8N  C27  H17  single    0.970  0.020  1.090
 P8N  C27  H18  single    0.970  0.020  1.090
 P8N  C27  H19  single    0.970  0.020  1.090
 P8N  C25  H20  single    0.970  0.020  1.090
 P8N  C25  H21  single    0.970  0.020  1.090
 P8N  C25  H22  single    0.970  0.020  1.090
 P8N  C    H23  single    0.970  0.020  1.090
 P8N  C    H24  single    0.970  0.020  1.090
 P8N  C    H25  single    0.970  0.020  1.090
 P8N  C3   H26  single    0.970  0.020  1.090
 P8N  O2   H27  single    0.850  0.020  0.980

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
 P8N  H2   C4   H1   108.13  3.000
 P8N  H2   C4   C3   109.86  3.000
 P8N  H1   C4   C3   109.93  3.000
 P8N  H2   C4   C5   112.47  3.000
 P8N  H1   C4   C5   108.46  3.000
 P8N  C3   C4   C5   107.97  3.000
 P8N  O    C5   N2   123.49  3.000
 P8N  O    C5   C4   120.78  3.000
 P8N  N2   C5   C4   115.72  3.000
 P8N  H4   C6   H3   107.08  3.000
 P8N  H4   C6   N2   108.04  3.000
 P8N  H3   C6   N2   108.64  3.000
 P8N  H4   C6   C7   110.21  3.000
 P8N  H3   C6   C7   110.94  3.000
 P8N  N2   C6   C7   111.77  3.000
 P8N  N    N1   C2   107.71  3.000
 P8N  C15  C7   C8   118.49  3.000
 P8N  C15  C7   C6   120.74  3.000
 P8N  C8   C7   C6   120.73  3.000
 P8N  H5   C8   C9   119.27  3.000
 P8N  H5   C8   C7   119.72  3.000
 P8N  C9   C8   C7   121.01  3.000
 P8N  H6   N2   C6   117.18  3.000
 P8N  H6   N2   C5   118.12  3.000
 P8N  C6   N2   C5   123.51  3.000
 P8N  H7   C9   C10  120.37  3.000
 P8N  H7   C9   C8   119.03  3.000
 P8N  C10  C9   C8   120.59  3.000
 P8N  C14  C10  C11  118.51  3.000
 P8N  C14  C10  C9   118.17  3.000
 P8N  C11  C10  C9   123.22  3.000
 P8N  H8   C11  C12  119.26  3.000
 P8N  H8   C11  C10  114.87  3.000
 P8N  C12  C11  C10  125.84  3.000
 P8N  H9   C12  C13  114.49  3.000
 P8N  H9   C12  C11  121.59  3.000
 P8N  C13  C12  C11  123.89  3.000
 P8N  H10  N3   O2   115.77  3.000
 P8N  H10  N3   C13  123.54  3.000
 P8N  O2   N3   C13  120.69  3.000
 P8N  O1   C13  N3   123.59  3.000
 P8N  N3   C13  C12  113.86  3.000
 P8N  O1   C13  C12  122.54  3.000
 P8N  H11  C14  C15  119.39  3.000
 P8N  H11  C14  C10  119.48  3.000
 P8N  C15  C14  C10  121.12  3.000
 P8N  H12  C15  C14  119.64  3.000
 P8N  H12  C15  C7   119.85  3.000
 P8N  C14  C15  C7   120.52  3.000
 P8N  C3   N4   C16  119.58  3.000
 P8N  C21  C20  C19  121.15  3.000
 P8N  C21  C20  CL   119.61  3.000
 P8N  C19  C20  CL   119.25  3.000
 P8N  H13  C19  C18  120.22  3.000
 P8N  H13  C19  C20  120.47  3.000
 P8N  C18  C19  C20  119.30  3.000
 P8N  H14  C18  C17  119.68  3.000
 P8N  H14  C18  C19  119.54  3.000
 P8N  C17  C18  C19  120.76  3.000
 P8N  H15  C21  C22  120.23  3.000
 P8N  H15  C21  C20  120.81  3.000
 P8N  C22  C21  C20  118.96  3.000
 P8N  H16  C22  C17  120.52  3.000
 P8N  H16  C22  C21  118.52  3.000
 P8N  C17  C22  C21  120.96  3.000
 P8N  C16  C17  C22  121.32  3.000
 P8N  C16  C17  C18  119.77  3.000
 P8N  C22  C17  C18  118.87  3.000
 P8N  C23  C16  C17  118.35  3.000
 P8N  C23  C16  N4   124.03  3.000
 P8N  C17  C16  N4   117.51  3.000
 P8N  C24  C23  C28  111.91  3.000
 P8N  C28  C23  C16  121.41  3.000
 P8N  C24  C23  C16  126.67  3.000
 P8N  N5   C28  S    122.77  3.000
 P8N  S    C28  C23  112.30  3.000
 P8N  N5   C28  C23  124.79  3.000
 P8N  C26  S    C28   91.49  3.000
 P8N  C24  C26  C27  127.39  3.000
 P8N  C27  C26  S    120.54  3.000
 P8N  C24  C26  S    112.07  3.000
 P8N  H19  C27  H18  107.49  3.000
 P8N  H19  C27  H17  107.52  3.000
 P8N  H18  C27  H17  107.78  3.000
 P8N  H19  C27  C26  110.69  3.000
 P8N  H18  C27  C26  110.91  3.000
 P8N  H17  C27  C26  112.25  3.000
 P8N  C25  C24  C26  122.33  3.000
 P8N  C26  C24  C23  112.22  3.000
 P8N  C25  C24  C23  125.42  3.000
 P8N  H22  C25  H21  107.29  3.000
 P8N  H22  C25  H20  107.65  3.000
 P8N  H21  C25  H20  107.36  3.000
 P8N  H22  C25  C24  111.89  3.000
 P8N  H21  C25  C24  111.74  3.000
 P8N  H20  C25  C24  110.68  3.000
 P8N  C1   N5   C2   105.06  3.000
 P8N  C1   N5   C28  131.47  3.000
 P8N  C2   N5   C28  123.47  3.000
 P8N  C3   C2   N5   119.46  3.000
 P8N  N5   C2   N1   109.75  3.000
 P8N  C3   C2   N1   130.71  3.000
 P8N  C1   N    N1   108.70  3.000
 P8N  C    C1   N    126.45  3.000
 P8N  C    C1   N5   124.77  3.000
 P8N  N    C1   N5   108.78  3.000
 P8N  H25  C    H24  107.99  3.000
 P8N  H25  C    H23  107.88  3.000
 P8N  H24  C    H23  108.48  3.000
 P8N  H25  C    C1   111.86  3.000
 P8N  H24  C    C1   111.46  3.000
 P8N  H23  C    C1   109.05  3.000
 P8N  H26  C3   C2   107.52  3.000
 P8N  H26  C3   N4   111.10  3.000
 P8N  C2   C3   N4   107.34  3.000
 P8N  H26  C3   C4   108.76  3.000
 P8N  C2   C3   C4   112.90  3.000
 P8N  N4   C3   C4   109.22  3.000
 P8N  H27  O2   N3   106.62  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
 P8N  CONST_01  N5   C1   N    N1      0.00   0.0  0
 P8N  CONST_02  C10  C9   C8   C7      0.00   0.0  0
 P8N  CONST_03  C10  C14  C15  C7      0.00   0.0  0
 P8N  CONST_04  C14  C10  C9   C8      0.00   0.0  0
 P8N  CONST_05  C14  C15  C7   C8      0.00   0.0  0
 P8N  CONST_06  C15  C14  C10  C9      0.00   0.0  0
 P8N  CONST_07  C15  C7   C8   C9      0.00   0.0  0
 P8N  CONST_08  C17  C18  C19  C20     0.00   0.0  0
 P8N  CONST_09  C17  C22  C21  C20     0.00   0.0  0
 P8N  CONST_10  C22  C21  C20  C19     0.00   0.0  0
 P8N  CONST_11  C22  C17  C18  C19     0.00   0.0  0
 P8N  CONST_12  C21  C20  C19  C18     0.00   0.0  0
 P8N  CONST_13  C21  C22  C17  C18     0.00   0.0  0
 P8N  CONST_14  S    C26  C24  C23     0.00   0.0  0
 P8N  CONST_15  C24  C26  S    C28     0.00   0.0  0
 P8N  CONST_16  C1   N    N1   C2      0.00   0.0  0
 P8N  CONST_17  C16  C17  C18  C19   180.00   0.0  0
 P8N  CONST_18  C16  C17  C22  C21   180.00   0.0  0
 P8N  CONST_19  C9   C8   C7   C6    180.00   0.0  0
 P8N  CONST_20  C14  C15  C7   C6    180.00   0.0  0
 P8N  CONST_21  C    C1   N    N1    180.00   0.0  0
 P8N  CONST_22  C11  C10  C9   C8    180.00   0.0  0
 P8N  CONST_23  C15  C14  C10  C11   180.00   0.0  0
 P8N  CONST_24  C18  C19  C20  CL    180.00   0.0  0
 P8N  CONST_25  C22  C21  C20  CL    180.00   0.0  0
 P8N  CONST_26  C27  C26  C24  C23   180.00   0.0  0
 P8N  CONST_27  C27  C26  S    C28   180.00   0.0  0
 P8N  CONST_28  C25  C24  C26  S     180.00   0.0  0
 P8N  CONST_29  H7   C9   C8   C7    180.00   0.0  0
 P8N  CONST_30  H11  C14  C15  C7    180.00   0.0  0
 P8N  CONST_31  H12  C15  C7   C8    180.00   0.0  0
 P8N  CONST_32  H5   C8   C9   C10   180.00   0.0  0
 P8N  CONST_33  H14  C18  C19  C20   180.00   0.0  0
 P8N  CONST_34  H16  C22  C21  C20   180.00   0.0  0
 P8N  CONST_35  H15  C21  C20  C19   180.00   0.0  0
 P8N  CONST_36  H13  C19  C20  C21   180.00   0.0  0
 P8N  CONST_37  C6   N2   C5   C4    180.00   0.0  0
 P8N  CONST_38  O    C5   N2   C6      0.00   0.0  0
 P8N  CONST_39  O2   N3   C13  C12   180.00   0.0  0
 P8N  CONST_40  O2   N3   C13  O1      0.00   0.0  0
 P8N  CONST_41  H6   N2   C5   C4      0.00   0.0  0
 P8N  CONST_42  H10  N3   C13  C12     0.00   0.0  0
 P8N  Var_01    N2   C6   C7   C8    103.79  30.0  2
 P8N  Var_02    C12  C11  C10  C9    -12.71  30.0  2
 P8N  Var_03    H20  C25  C24  C23   132.67  30.0  2
 P8N  Var_04    H17  C27  C26  S      -0.58  30.0  2
 P8N  Var_05    H23  C    C1   N5   -168.17  30.0  2
 P8N  Var_06    C13  C12  C11  C10  -178.39   0.0  2
 P8N  Var_07    C7   C6   N2   C5     90.24  30.0  2
 P8N  Var_08    C3   C4   C5   N2    108.35  30.0  3
 P8N  Var_09    O1   C13  C12  C11  -139.14  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
 P8N  chir_01  C3  N4  C4  C2  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
 P8N  plan-1  C6   0.020
 P8N  plan-1  C7   0.020
 P8N  plan-1  C8   0.020
 P8N  plan-1  C9   0.020
 P8N  plan-1  C10  0.020
 P8N  plan-1  C11  0.020
 P8N  plan-1  C14  0.020
 P8N  plan-1  C15  0.020
 P8N  plan-1  H5   0.020
 P8N  plan-1  H7   0.020
 P8N  plan-1  H11  0.020
 P8N  plan-1  H12  0.020
 P8N  plan-2  C20  0.020
 P8N  plan-2  C19  0.020
 P8N  plan-2  C18  0.020
 P8N  plan-2  C21  0.020
 P8N  plan-2  C22  0.020
 P8N  plan-2  C17  0.020
 P8N  plan-2  C16  0.020
 P8N  plan-2  H13  0.020
 P8N  plan-2  H14  0.020
 P8N  plan-2  H15  0.020
 P8N  plan-2  H16  0.020
 P8N  plan-2  CL   0.020
 P8N  plan-3  C16  0.020
 P8N  plan-3  C23  0.020
 P8N  plan-3  C28  0.020
 P8N  plan-3  S    0.020
 P8N  plan-3  C26  0.020
 P8N  plan-3  C27  0.020
 P8N  plan-3  C24  0.020
 P8N  plan-3  C25  0.020
 P8N  plan-3  N5   0.020
 P8N  plan-4  N1   0.020
 P8N  plan-4  C28  0.020
 P8N  plan-4  N5   0.020
 P8N  plan-4  C2   0.020
 P8N  plan-4  N    0.020
 P8N  plan-4  C1   0.020
 P8N  plan-4  C    0.020
 P8N  plan-4  C3   0.020
 P8N  plan-5  C4   0.020
 P8N  plan-5  C5   0.020
 P8N  plan-5  C6   0.020
 P8N  plan-5  N2   0.020
 P8N  plan-5  O    0.020
 P8N  plan-5  H6   0.020
 P8N  plan-6  C12  0.020
 P8N  plan-6  N3   0.020
 P8N  plan-6  C13  0.020
 P8N  plan-6  O1   0.020
 P8N  plan-6  O2   0.020
 P8N  plan-6  H10  0.020
 P8N  plan-7  C10  0.020
 P8N  plan-7  C11  0.020
 P8N  plan-7  C12  0.020
 P8N  plan-7  C13  0.020
 P8N  plan-7  H8   0.020
 P8N  plan-7  H9   0.020

