# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 01:11:20 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: (3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-{4-[4-(methylsulfonyl)piperazin-1-yl]phenyl}pyrrolidin-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)[C@H]1CN(C[C@@H]1c2ccc(cc2)N3CCN(CC3)[S](C)(=O)=O)[C@H]4CCc5cccc(F)c45
#
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
 6PU  6PU  (3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-{4-[4-(methylsulfonyl)piperazin-1-yl]phenyl}pyrrolidin-3-amine  ligand  69  34  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6PU
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
 6PU  N1   N  NT    0  -0.411   3.4837   0.2343   0.8430
 6PU  N3   N  N     0  -0.583  -6.0848  -0.8785  -0.1557
 6PU  C4   C  CH2   0  -0.279   2.7041   0.9048   1.8674
 6PU  C5   C  CH1   0  -0.373   1.8809   1.9445   1.0890
 6PU  C6   C  CR6   0   0.156   0.4682   1.4920   0.8342
 6PU  C7   C  CR16  0  -0.325  -0.6241   2.2383   1.2695
 6PU  C8   C  CR16  0  -0.304  -1.9259   1.8300   1.0322
 6PU  C10  C  CR16  0  -0.336  -1.1001  -0.1291  -0.0623
 6PU  C13  C  CH2   0  -0.312  -5.8621   0.2121   0.7922
 6PU  C15  C  CH2   0  -0.308  -3.7491  -0.8225  -0.8254
 6PU  C17  C  CR15  0  -0.145   4.4874  -0.6797   1.3675
 6PU  C20  C  CR56  0   0.112   4.7468  -2.5171  -0.1408
 6PU  C21  C  CR16  0  -0.343   5.3098  -3.2572  -1.1682
 6PU  C22  C  CR16  0  -0.241   6.4474  -2.7682  -1.8029
 6PU  C24  C  CR6   0   0.510   6.4274  -0.8436  -0.3907
 6PU  F    F  F     0  -0.311   6.9880   0.3174  -0.0081
 6PU  C23  C  CR16  0  -0.426   7.0181  -1.5617  -1.4165
 6PU  C25  C  CR56  0  -0.096   5.2904  -1.2934   0.2450
 6PU  C19  C  CH2   0  -0.484   3.5743  -2.8472   0.7390
 6PU  C18  C  CH2   0  -0.464   3.8101  -1.9338   1.9483
 6PU  C3   C  CH2   0  -0.301   3.9699   1.3244   0.0235
 6PU  C2   C  CH1   0  -0.019   2.7132   2.1651  -0.2078
 6PU  N    N  NT    0  -0.417   2.9985   3.5644  -0.4654
 6PU  C1   C  CH3   0  -0.530   3.9348   3.7322  -1.5598
 6PU  C    C  CH3   0  -0.527   1.7839   4.3051  -0.7406
 6PU  C11  C  CR16  0  -0.300   0.1996   0.3009   0.1663
 6PU  C9   C  CR6   0   0.337  -2.1934   0.6342   0.3576
 6PU  N2   N  NT    0  -0.520  -3.5201   0.2651   0.0990
 6PU  C14  C  CH2   0  -0.307  -5.1881  -0.8096  -1.3067
 6PU  O1   O  OS    0  -0.667  -8.2988  -1.4770   0.8519
 6PU  C16  C  CH3   0  -0.806  -8.4300   0.0450  -1.2819
 6PU  O    O  OS    0  -0.667  -7.6200  -2.4511  -1.3556
 6PU  C12  C  CH2   0  -0.302  -4.4146   0.1879   1.2416
 6PU  H2   H  HCH2  0   0.244   2.0741   0.2116   2.4249
 6PU  H3   H  HCH2  0   0.210   3.3596   1.4123   2.5961
 6PU  H4   H  HCH1  0   0.256   1.8571   2.8755   1.6600
 6PU  H5   H  HCR6  0   0.242  -0.4586   3.1716   1.7966
 6PU  H6   H  HCR6  0   0.256  -2.7428   2.4625   1.3572
 6PU  H7   H  HCR6  0   0.262  -1.2456  -1.0745  -0.5678
 6PU  H8   H  HCH2  0   0.241  -6.0875   1.1854   0.3392
 6PU  H9   H  HCH2  0   0.278  -6.5015   0.0834   1.6631
 6PU  H10  H  HCH2  0   0.265  -3.1126  -0.7000  -1.7022
 6PU  H11  H  HCH2  0   0.224  -3.5206  -1.8046  -0.3852
 6PU  H12  H  HCR5  0   0.231   5.1269  -0.1776   2.1122
 6PU  H13  H  HCR6  0   0.252   4.8876  -4.2100  -1.4616
 6PU  H14  H  HCR6  0   0.264   6.9086  -3.3380  -2.5989
 6PU  H15  H  HCR6  0   0.275   7.9133  -1.1891  -1.8975
 6PU  H16  H  HCH2  0   0.253   2.6354  -2.5989   0.2366
 6PU  H17  H  HCH2  0   0.252   3.5292  -3.9033   1.0063
 6PU  H18  H  HCH2  0   0.245   4.5027  -2.4182   2.6397
 6PU  H19  H  HCH2  0   0.247   2.8987  -1.7121   2.5012
 6PU  H20  H  HCH2  0   0.195   4.7315   1.9314   0.5439
 6PU  H21  H  HCH2  0   0.245   4.4011   0.9620  -0.9101
 6PU  H22  H  HCH1  0   0.208   2.1651   1.7235  -1.0591
 6PU  H24  H  HCH3  0   0.194   3.5837   3.2887  -2.5048
 6PU  H25  H  HCH3  0   0.236   4.1018   4.7954  -1.7366
 6PU  H26  H  HCH3  0   0.239   4.9013   3.2902  -1.3197
 6PU  H27  H  HCH3  0   0.238   1.0940   4.2478   0.1001
 6PU  H28  H  HCH3  0   0.235   2.0214   5.3576  -0.8997
 6PU  H29  H  HCH3  0   0.192   1.2510   3.9420  -1.6339
 6PU  H30  H  HCR6  0   0.250   1.0239  -0.3196  -0.1682
 6PU  H31  H  HCH2  0   0.279  -5.3444  -1.6707  -1.9526
 6PU  H32  H  HCH2  0   0.239  -5.3610   0.0995  -1.8958
 6PU  H33  H  HCH3  0   0.292  -7.8913   0.2684  -2.2006
 6PU  H34  H  HCH3  0   0.312  -9.4501  -0.2516  -1.5199
 6PU  H35  H  HCH3  0   0.292  -8.4469   0.9185  -0.6339
 6PU  H36  H  HCH2  0   0.267  -4.2589   1.0368   1.9047
 6PU  H37  H  HCH2  0   0.228  -4.2333  -0.7241   1.8292
 6PU  S    S  S     0   1.350  -7.6531  -1.3188  -0.4423

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
 6PU  F    C24  single    1.345  0.020  1.345
 6PU  C23  C24  aromatic  1.384  0.020  1.384
 6PU  C23  C22  aromatic  1.389  0.020  1.389
 6PU  C24  C25  aromatic  1.378  0.020  1.378
 6PU  C22  C21  aromatic  1.391  0.020  1.391
 6PU  C1   N    single    1.450  0.020  1.450
 6PU  C25  C17  single    1.510  0.020  1.510
 6PU  C25  C20  aromatic  1.393  0.020  1.393
 6PU  C17  C18  single    1.539  0.020  1.539
 6PU  C17  N1   single    1.455  0.020  1.455
 6PU  C3   N1   single    1.448  0.020  1.448
 6PU  C3   C2   single    1.530  0.020  1.530
 6PU  C21  C20  aromatic  1.386  0.020  1.386
 6PU  N    C2   single    1.451  0.020  1.451
 6PU  N    C    single    1.449  0.020  1.449
 6PU  C20  C19  single    1.503  0.020  1.503
 6PU  C18  C19  single    1.534  0.020  1.534
 6PU  N1   C4   single    1.452  0.020  1.452
 6PU  C2   C5   single    1.557  0.020  1.557
 6PU  C4   C5   single    1.538  0.020  1.538
 6PU  C5   C6   single    1.505  0.020  1.505
 6PU  C6   C7   aromatic  1.393  0.020  1.393
 6PU  C6   C11  aromatic  1.392  0.020  1.392
 6PU  C7   C8   aromatic  1.385  0.020  1.385
 6PU  C11  C10  aromatic  1.388  0.020  1.388
 6PU  C8   C9   aromatic  1.399  0.020  1.399
 6PU  C10  C9   aromatic  1.398  0.020  1.398
 6PU  C9   N2   single    1.401  0.020  1.401
 6PU  N2   C15  single    1.446  0.020  1.446
 6PU  N2   C12  single    1.453  0.020  1.453
 6PU  C15  C14  single    1.517  0.020  1.517
 6PU  C12  C13  single    1.516  0.020  1.516
 6PU  C14  N3   single    1.461  0.020  1.461
 6PU  C13  N3   single    1.462  0.020  1.462
 6PU  N3   S    single    1.654  0.020  1.654
 6PU  S    C16  single    1.780  0.020  1.780
 6PU  S    O    double    1.455  0.020  1.455
 6PU  S    O1   double    1.455  0.020  1.455
 6PU  C4   H2   single    0.970  0.020  1.090
 6PU  C4   H3   single    0.970  0.020  1.090
 6PU  C5   H4   single    0.970  0.020  1.090
 6PU  C7   H5   single    0.930  0.020  1.080
 6PU  C8   H6   single    0.930  0.020  1.080
 6PU  C10  H7   single    0.930  0.020  1.080
 6PU  C13  H8   single    0.970  0.020  1.090
 6PU  C13  H9   single    0.970  0.020  1.090
 6PU  C15  H10  single    0.970  0.020  1.090
 6PU  C15  H11  single    0.970  0.020  1.090
 6PU  C17  H12  single    0.970  0.020  1.090
 6PU  C21  H13  single    0.930  0.020  1.080
 6PU  C22  H14  single    0.930  0.020  1.080
 6PU  C23  H15  single    0.930  0.020  1.080
 6PU  C19  H16  single    0.970  0.020  1.090
 6PU  C19  H17  single    0.970  0.020  1.090
 6PU  C18  H18  single    0.970  0.020  1.090
 6PU  C18  H19  single    0.970  0.020  1.090
 6PU  C3   H20  single    0.970  0.020  1.090
 6PU  C3   H21  single    0.970  0.020  1.090
 6PU  C2   H22  single    0.970  0.020  1.090
 6PU  C1   H24  single    0.970  0.020  1.090
 6PU  C1   H25  single    0.970  0.020  1.090
 6PU  C1   H26  single    0.970  0.020  1.090
 6PU  C    H27  single    0.970  0.020  1.090
 6PU  C    H28  single    0.970  0.020  1.090
 6PU  C    H29  single    0.970  0.020  1.090
 6PU  C11  H30  single    0.930  0.020  1.080
 6PU  C14  H31  single    0.970  0.020  1.090
 6PU  C14  H32  single    0.970  0.020  1.090
 6PU  C16  H33  single    0.970  0.020  1.090
 6PU  C16  H34  single    0.970  0.020  1.090
 6PU  C16  H35  single    0.970  0.020  1.090
 6PU  C12  H36  single    0.970  0.020  1.090
 6PU  C12  H37  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
 6PU  C3   N1   C17  116.44  3.000
 6PU  C3   N1   C4   103.41  3.000
 6PU  C17  N1   C4   113.96  3.000
 6PU  S    N3   C14  117.26  3.000
 6PU  S    N3   C13  117.09  3.000
 6PU  C14  N3   C13  112.47  3.000
 6PU  H3   C4   H2   107.34  3.000
 6PU  H3   C4   C5   109.95  3.000
 6PU  H2   C4   C5   112.30  3.000
 6PU  H3   C4   N1   111.06  3.000
 6PU  H2   C4   N1   112.18  3.000
 6PU  C5   C4   N1   104.04  3.000
 6PU  H4   C5   C2   109.05  3.000
 6PU  H4   C5   C6   108.92  3.000
 6PU  C2   C5   C6   113.79  3.000
 6PU  H4   C5   C4   108.86  3.000
 6PU  C6   C5   C4   112.64  3.000
 6PU  C2   C5   C4   103.37  3.000
 6PU  C11  C6   C7   117.21  3.000
 6PU  C11  C6   C5   121.31  3.000
 6PU  C7   C6   C5   121.47  3.000
 6PU  H5   C7   C8   118.71  3.000
 6PU  H5   C7   C6   119.57  3.000
 6PU  C8   C7   C6   121.72  3.000
 6PU  H6   C8   C9   119.98  3.000
 6PU  H6   C8   C7   119.04  3.000
 6PU  C9   C8   C7   120.96  3.000
 6PU  H7   C10  C9   120.82  3.000
 6PU  H7   C10  C11  118.27  3.000
 6PU  C9   C10  C11  120.91  3.000
 6PU  H9   C13  H8   108.34  3.000
 6PU  H9   C13  C12  108.78  3.000
 6PU  H8   C13  C12  109.44  3.000
 6PU  H9   C13  N3   109.95  3.000
 6PU  H8   C13  N3   111.28  3.000
 6PU  C12  C13  N3   109.01  3.000
 6PU  H11  C15  H10  107.50  3.000
 6PU  H11  C15  C14  109.35  3.000
 6PU  H10  C15  C14  107.31  3.000
 6PU  H11  C15  N2   112.51  3.000
 6PU  H10  C15  N2   109.71  3.000
 6PU  C14  C15  N2   110.29  3.000
 6PU  H12  C17  C18  111.81  3.000
 6PU  H12  C17  C25  112.24  3.000
 6PU  C18  C17  C25  100.56  3.000
 6PU  H12  C17  N1   110.95  3.000
 6PU  C18  C17  N1   110.13  3.000
 6PU  C25  C17  N1   110.73  3.000
 6PU  C19  C20  C25  109.59  3.000
 6PU  C19  C20  C21  129.33  3.000
 6PU  C25  C20  C21  121.05  3.000
 6PU  H13  C21  C22  120.30  3.000
 6PU  H13  C21  C20  120.83  3.000
 6PU  C22  C21  C20  118.86  3.000
 6PU  H14  C22  C23  119.13  3.000
 6PU  H14  C22  C21  119.93  3.000
 6PU  C23  C22  C21  120.94  3.000
 6PU  C25  C24  C23  121.64  3.000
 6PU  C25  C24  F    119.63  3.000
 6PU  C23  C24  F    118.73  3.000
 6PU  H15  C23  C24  120.24  3.000
 6PU  H15  C23  C22  121.00  3.000
 6PU  C24  C23  C22  118.76  3.000
 6PU  C24  C25  C20  118.73  3.000
 6PU  C20  C25  C17  110.80  3.000
 6PU  C24  C25  C17  130.45  3.000
 6PU  H17  C19  H16  107.28  3.000
 6PU  H17  C19  C18  112.95  3.000
 6PU  H16  C19  C18  111.05  3.000
 6PU  H17  C19  C20  112.87  3.000
 6PU  H16  C19  C20  110.56  3.000
 6PU  C18  C19  C20  102.17  3.000
 6PU  H19  C18  H18  107.44  3.000
 6PU  H19  C18  C19  113.14  3.000
 6PU  H18  C18  C19  109.43  3.000
 6PU  H19  C18  C17  113.20  3.000
 6PU  H18  C18  C17  108.74  3.000
 6PU  C19  C18  C17  104.80  3.000
 6PU  H21  C3   H20  108.28  3.000
 6PU  H21  C3   C2   112.21  3.000
 6PU  H20  C3   C2   109.62  3.000
 6PU  H21  C3   N1   111.54  3.000
 6PU  H20  C3   N1   112.26  3.000
 6PU  C2   C3   N1   102.91  3.000
 6PU  H22  C2   N    110.26  3.000
 6PU  H22  C2   C3   107.73  3.000
 6PU  N    C2   C3   113.28  3.000
 6PU  H22  C2   C5   108.67  3.000
 6PU  N    C2   C5   112.93  3.000
 6PU  C3   C2   C5   103.62  3.000
 6PU  C    N    C1   109.80  3.000
 6PU  C    N    C2   111.21  3.000
 6PU  C1   N    C2   111.87  3.000
 6PU  H26  C1   H25  107.18  3.000
 6PU  H26  C1   H24  107.96  3.000
 6PU  H25  C1   H24  107.60  3.000
 6PU  H26  C1   N    111.07  3.000
 6PU  H25  C1   N    109.52  3.000
 6PU  H24  C1   N    113.27  3.000
 6PU  H29  C    H28  107.76  3.000
 6PU  H29  C    H27  107.59  3.000
 6PU  H28  C    H27  107.54  3.000
 6PU  H29  C    N    113.01  3.000
 6PU  H28  C    N    109.78  3.000
 6PU  H27  C    N    110.95  3.000
 6PU  H30  C11  C10  118.92  3.000
 6PU  H30  C11  C6   119.40  3.000
 6PU  C10  C11  C6   121.66  3.000
 6PU  N2   C9   C10  122.77  3.000
 6PU  N2   C9   C8   119.69  3.000
 6PU  C10  C9   C8   117.52  3.000
 6PU  C12  N2   C9   116.85  3.000
 6PU  C12  N2   C15  111.43  3.000
 6PU  C9   N2   C15  117.79  3.000
 6PU  H32  C14  H31  108.33  3.000
 6PU  H32  C14  C15  109.08  3.000
 6PU  H31  C14  C15  108.54  3.000
 6PU  H32  C14  N3   111.44  3.000
 6PU  H31  C14  N3   110.02  3.000
 6PU  C15  C14  N3   109.37  3.000
 6PU  H35  C16  H34  109.54  3.000
 6PU  H35  C16  H33  110.23  3.000
 6PU  H34  C16  H33  109.59  3.000
 6PU  H35  C16  S    109.94  3.000
 6PU  H34  C16  S    107.66  3.000
 6PU  H33  C16  S    109.85  3.000
 6PU  H37  C12  H36  107.32  3.000
 6PU  H37  C12  N2   111.26  3.000
 6PU  H36  C12  N2   110.46  3.000
 6PU  H37  C12  C13  109.21  3.000
 6PU  H36  C12  C13  107.74  3.000
 6PU  N2   C12  C13  110.72  3.000
 6PU  O    S    C16  108.06  3.000
 6PU  O    S    O1   118.93  3.000
 6PU  C16  S    O1   108.01  3.000
 6PU  O1   S    N3   107.20  3.000
 6PU  O    S    N3   107.12  3.000
 6PU  C16  S    N3   106.96  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
 6PU  CONST_01  C9   C8   C7   C6      0.00   0.0  0
 6PU  CONST_02  C9   C10  C11  C6      0.00   0.0  0
 6PU  CONST_03  C10  C11  C6   C7      0.00   0.0  0
 6PU  CONST_04  C10  C9   C8   C7      0.00   0.0  0
 6PU  CONST_05  C11  C6   C7   C8      0.00   0.0  0
 6PU  CONST_06  C11  C10  C9   C8      0.00   0.0  0
 6PU  CONST_07  C23  C24  C25  C20     0.00   0.0  0
 6PU  CONST_08  C23  C22  C21  C20     0.00   0.0  0
 6PU  CONST_09  C24  C23  C22  C21     0.00   0.0  0
 6PU  CONST_10  C24  C25  C20  C21     0.00   0.0  0
 6PU  CONST_11  C25  C24  C23  C22     0.00   0.0  0
 6PU  CONST_12  C25  C20  C21  C22     0.00   0.0  0
 6PU  CONST_13  C8   C7   C6   C5    180.00   0.0  0
 6PU  CONST_14  C10  C11  C6   C5    180.00   0.0  0
 6PU  CONST_15  N2   C9   C8   C7    180.00   0.0  0
 6PU  CONST_16  N2   C9   C10  C11   180.00   0.0  0
 6PU  CONST_17  F    C24  C25  C17     0.00   0.0  0
 6PU  CONST_18  F    C24  C25  C20   180.00   0.0  0
 6PU  CONST_19  F    C24  C23  C22   180.00   0.0  0
 6PU  CONST_20  H5   C7   C6   C5      0.00   0.0  0
 6PU  CONST_21  H30  C11  C6   C5      0.00   0.0  0
 6PU  CONST_22  H6   C8   C7   C6    180.00   0.0  0
 6PU  CONST_23  H7   C10  C11  C6    180.00   0.0  0
 6PU  CONST_24  H14  C22  C21  C20   180.00   0.0  0
 6PU  CONST_25  H15  C23  C22  C21   180.00   0.0  0
 6PU  CONST_26  H13  C21  C22  C23   180.00   0.0  0
 6PU  Var_01    N2   C15  C14  N3    -56.67  30.0  1
 6PU  Var_02    N2   C12  C13  N3     56.22  30.0  1
 6PU  Var_03    C2   C3   N1   C4    -47.52  30.0  1
 6PU  Var_04    C17  N1   C4   C5    171.95  30.0  1
 6PU  Var_05    C15  N2   C9   C8    167.72  30.0  2
 6PU  Var_06    C9   N2   C12  C13   162.28  30.0  1
 6PU  Var_07    C15  C14  N3   C13    57.33  30.0  1
 6PU  Var_08    C20  C19  C18  C17    32.49  30.0  1
 6PU  Var_09    C18  C19  C20  C21   159.14  30.0  1
 6PU  Var_10    C14  C15  N2   C9   -162.78  30.0  1
 6PU  Var_11    C12  C13  N3   C14   -56.97  30.0  1
 6PU  Var_12    C16  S    N3   C13    67.05  30.0  3
 6PU  Var_13    H33  C16  S    N3     58.00  30.0  3
 6PU  Var_14    H24  C1   N    C2     58.46  30.0  3
 6PU  Var_15    H27  C    N    C2     59.51  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
 6PU  chir_01  C5   C2  C4   C6   positiv
 6PU  chir_02  C17  N1  C18  C25  negativ
 6PU  chir_03  C2   N   C3   C5   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
 6PU  plan-1  C5   0.020
 6PU  plan-1  C6   0.020
 6PU  plan-1  C7   0.020
 6PU  plan-1  C8   0.020
 6PU  plan-1  C10  0.020
 6PU  plan-1  C11  0.020
 6PU  plan-1  C9   0.020
 6PU  plan-1  N2   0.020
 6PU  plan-1  H5   0.020
 6PU  plan-1  H6   0.020
 6PU  plan-1  H7   0.020
 6PU  plan-1  H30  0.020
 6PU  plan-2  C17  0.020
 6PU  plan-2  C20  0.020
 6PU  plan-2  C21  0.020
 6PU  plan-2  C22  0.020
 6PU  plan-2  C24  0.020
 6PU  plan-2  F    0.020
 6PU  plan-2  C23  0.020
 6PU  plan-2  C25  0.020
 6PU  plan-2  C19  0.020
 6PU  plan-2  H13  0.020
 6PU  plan-2  H14  0.020
 6PU  plan-2  H15  0.020

