# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 23:00:05 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: 2-{5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluorophenyl}-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(cc1CC(=O)NCCc2c[nH]nc2)[C@@H]3CCNC[C@H]3COc4ccc5OCOc5c4
#
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
 SIX  SIX  2-{5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluorophenyl}-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide  ligand  64  35  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_SIX
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
 SIX  O    O  O     0  -0.491   4.0762  -1.1538   0.1404
 SIX  C7   C  C     0   0.560   3.7743   0.0136   0.3408
 SIX  N    N  NH1   0  -0.648   4.6807   0.9953   0.4242
 SIX  C8   C  CH2   0  -0.228   6.1044   0.7629   0.2998
 SIX  C9   C  CH2   0  -0.572   6.8776   2.0453   0.5888
 SIX  C10  C  CR5   0  -0.107   8.3494   1.8434   0.4500
 SIX  C12  C  CR15  0  -0.009   9.2774   1.6384   1.4475
 SIX  N2   N  NR15  0  -0.424  10.4651   1.4751   0.8415
 SIX  N1   N  N     0  -0.275  10.3906   1.5559  -0.4803
 SIX  C11  C  CR15  0  -0.096   9.1129   1.7770  -0.7322
 SIX  C6   C  CH2   0  -0.671   2.3332   0.4471   0.5588
 SIX  C5   C  CR6   0  -0.025   1.3677  -0.4024  -0.2091
 SIX  C    C  CR6   0   0.513   1.3679  -0.3969  -1.5931
 SIX  F    F  F     0  -0.314   2.2623   0.3867  -2.2252
 SIX  C4   C  CR16  0  -0.386   0.4368  -1.2214   0.4197
 SIX  C3   C  CR6   0   0.182  -0.4640  -2.0086  -0.2921
 SIX  C2   C  CR16  0  -0.311  -0.4167  -1.9679  -1.6835
 SIX  C1   C  CR16  0  -0.390   0.4986  -1.1609  -2.3433
 SIX  C13  C  CH1   0  -0.330  -1.4565  -2.8854   0.4309
 SIX  C17  C  CH1   0  -0.285  -2.9181  -2.5379   0.0959
 SIX  C16  C  CH2   0  -0.290  -3.8588  -3.5014   0.8321
 SIX  N3   N  NH1   0  -0.576  -3.5860  -4.9076   0.6016
 SIX  C15  C  CH2   0  -0.320  -2.2037  -5.2470   0.8906
 SIX  C14  C  CH2   0  -0.419  -1.1948  -4.3706   0.1570
 SIX  C18  C  CH2   0  -0.155  -3.2058  -1.0926   0.4605
 SIX  O1   O  O2    0  -0.482  -4.5339  -0.7856   0.0755
 SIX  C19  C  CR6   0   0.384  -4.9949   0.4688   0.2626
 SIX  C25  C  CR16  0  -0.443  -6.3088   0.6901  -0.1930
 SIX  C24  C  CR56  0   0.317  -6.8197   1.9492  -0.0268
 SIX  O3   O  O     0  -0.486  -8.0349   2.4141  -0.3995
 SIX  C23  C  CH2   0   0.068  -8.1479   3.7149   0.1677
 SIX  O2   O  O     0  -0.490  -6.8436   4.1131   0.5568
 SIX  C22  C  CR56  0   0.276  -6.0945   2.9760   0.5602
 SIX  C21  C  CR16  0  -0.331  -4.8191   2.7739   1.0104
 SIX  C20  C  CR16  0  -0.399  -4.2656   1.4921   0.8556
 SIX  H1   H  HNH1  0   0.404   4.3611   1.9421   0.5508
 SIX  H2   H  HCH2  0   0.238   6.4150  -0.0187   0.9969
 SIX  H3   H  HCH2  0   0.236   6.3437   0.4064  -0.7063
 SIX  H4   H  HCH2  0   0.254   6.5434   2.8308  -0.0951
 SIX  H5   H  HCH2  0   0.256   6.6439   2.3891   1.5993
 SIX  H6   H  HCR5  0   0.286   9.1743   1.6046   2.5202
 SIX  H7   H  HNR5  0   0.419  11.3550   1.3143   1.2851
 SIX  H8   H  HCR5  0   0.253   8.7687   1.8875  -1.7505
 SIX  H9   H  HCH2  0   0.301   2.1242   0.3545   1.6280
 SIX  H10  H  HCH2  0   0.283   2.2062   1.5049   0.3149
 SIX  H11  H  HCR6  0   0.255   0.4145  -1.2405   1.5039
 SIX  H12  H  HCR6  0   0.256  -1.0976  -2.5685  -2.2741
 SIX  H13  H  HCR6  0   0.275   0.5357  -1.1276  -3.4246
 SIX  H14  H  HCH1  0   0.238  -1.3209  -2.7220   1.5084
 SIX  H15  H  HCH1  0   0.233  -3.0667  -2.6619  -0.9846
 SIX  H16  H  HCH2  0   0.211  -3.7795  -3.3091   1.9098
 SIX  H17  H  HCH2  0   0.244  -4.8947  -3.3021   0.5548
 SIX  H18  H  HNH1  0   0.340  -3.7867  -5.1296  -0.3668
 SIX  H20  H  HCH2  0   0.217  -2.0475  -5.1515   1.9708
 SIX  H21  H  HCH2  0   0.238  -2.0401  -6.2980   0.6440
 SIX  H22  H  HCH2  0   0.221  -1.2593  -4.5650  -0.9190
 SIX  H23  H  HCH2  0   0.236  -0.1781  -4.6270   0.4656
 SIX  H24  H  HCH2  0   0.216  -3.0760  -0.9513   1.5423
 SIX  H25  H  HCH2  0   0.236  -2.5029  -0.4223  -0.0469
 SIX  H26  H  HCR6  0   0.277  -6.8768  -0.1059  -0.6567
 SIX  H27  H  HCH2  0   0.245  -8.5408   4.4069  -0.5767
 SIX  H28  H  HCH2  0   0.231  -8.8067   3.6782   1.0424
 SIX  H29  H  HCR6  0   0.275  -4.2429   3.5667   1.4680
 SIX  H30  H  HCR6  0   0.278  -3.2599   1.3279   1.2142

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
 SIX  N2   C12  aromatic  1.343  0.020  1.343
 SIX  N2   N1   aromatic  1.326  0.020  1.326
 SIX  F    C    single    1.347  0.020  1.347
 SIX  C12  C10  aromatic  1.378  0.020  1.378
 SIX  N1   C11  aromatic  1.321  0.020  1.321
 SIX  O    C7   double    1.222  0.020  1.222
 SIX  C10  C11  aromatic  1.409  0.020  1.409
 SIX  C10  C9   single    1.492  0.020  1.492
 SIX  C8   N    single    1.448  0.020  1.448
 SIX  C8   C9   single    1.525  0.020  1.525
 SIX  C7   N    single    1.339  0.020  1.339
 SIX  C7   C6   single    1.521  0.020  1.521
 SIX  C    C1   aromatic  1.379  0.020  1.379
 SIX  C    C5   aromatic  1.384  0.020  1.384
 SIX  C6   C5   single    1.498  0.020  1.498
 SIX  C1   C2   aromatic  1.387  0.020  1.387
 SIX  C5   C4   aromatic  1.390  0.020  1.390
 SIX  C2   C3   aromatic  1.393  0.020  1.393
 SIX  C4   C3   aromatic  1.392  0.020  1.392
 SIX  C3   C13  single    1.509  0.020  1.509
 SIX  C13  C14  single    1.533  0.020  1.533
 SIX  C13  C17  single    1.539  0.020  1.539
 SIX  O3   C24  single    1.353  0.020  1.353
 SIX  O3   C23  single    1.424  0.020  1.424
 SIX  C25  C24  aromatic  1.369  0.020  1.369
 SIX  C25  C19  aromatic  1.408  0.020  1.408
 SIX  C24  C22  aromatic  1.387  0.020  1.387
 SIX  C14  C15  single    1.525  0.020  1.525
 SIX  C23  O2   single    1.418  0.020  1.418
 SIX  O1   C19  single    1.349  0.020  1.349
 SIX  O1   C18  single    1.416  0.020  1.416
 SIX  C19  C20  aromatic  1.389  0.020  1.389
 SIX  O2   C22  single    1.362  0.020  1.362
 SIX  C22  C21  aromatic  1.368  0.020  1.368
 SIX  C18  C17  single    1.518  0.020  1.518
 SIX  C20  C21  aromatic  1.405  0.020  1.405
 SIX  C17  C16  single    1.535  0.020  1.535
 SIX  C15  N3   single    1.452  0.020  1.452
 SIX  C16  N3   single    1.451  0.020  1.451
 SIX  N    H1   single    0.860  0.020  1.020
 SIX  C8   H2   single    0.970  0.020  1.090
 SIX  C8   H3   single    0.970  0.020  1.090
 SIX  C9   H4   single    0.970  0.020  1.090
 SIX  C9   H5   single    0.970  0.020  1.090
 SIX  C12  H6   single    0.930  0.020  1.080
 SIX  N2   H7   single    0.860  0.020  1.020
 SIX  C11  H8   single    0.930  0.020  1.080
 SIX  C6   H9   single    0.970  0.020  1.090
 SIX  C6   H10  single    0.970  0.020  1.090
 SIX  C4   H11  single    0.930  0.020  1.080
 SIX  C2   H12  single    0.930  0.020  1.080
 SIX  C1   H13  single    0.930  0.020  1.080
 SIX  C13  H14  single    0.970  0.020  1.090
 SIX  C17  H15  single    0.970  0.020  1.090
 SIX  C16  H16  single    0.970  0.020  1.090
 SIX  C16  H17  single    0.970  0.020  1.090
 SIX  N3   H18  single    0.890  0.020  1.040
 SIX  C15  H20  single    0.970  0.020  1.090
 SIX  C15  H21  single    0.970  0.020  1.090
 SIX  C14  H22  single    0.970  0.020  1.090
 SIX  C14  H23  single    0.970  0.020  1.090
 SIX  C18  H24  single    0.970  0.020  1.090
 SIX  C18  H25  single    0.970  0.020  1.090
 SIX  C25  H26  single    0.930  0.020  1.080
 SIX  C23  H27  single    0.970  0.020  1.090
 SIX  C23  H28  single    0.970  0.020  1.090
 SIX  C21  H29  single    0.930  0.020  1.080
 SIX  C20  H30  single    0.930  0.020  1.080

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
 SIX  C6   C7   N    115.07  3.000
 SIX  C6   C7   O    122.00  3.000
 SIX  N    C7   O    122.91  3.000
 SIX  H1   N    C8   118.27  3.000
 SIX  H1   N    C7   118.83  3.000
 SIX  C8   N    C7   122.87  3.000
 SIX  H3   C8   H2   106.95  3.000
 SIX  H3   C8   C9   109.72  3.000
 SIX  H2   C8   C9   109.67  3.000
 SIX  H3   C8   N    110.27  3.000
 SIX  H2   C8   N    109.85  3.000
 SIX  C9   C8   N    110.32  3.000
 SIX  H5   C9   H4   106.67  3.000
 SIX  H5   C9   C10  109.86  3.000
 SIX  H4   C9   C10  109.90  3.000
 SIX  H5   C9   C8   109.35  3.000
 SIX  H4   C9   C8   109.29  3.000
 SIX  C10  C9   C8   111.64  3.000
 SIX  C11  C10  C12  103.62  3.000
 SIX  C11  C10  C9   128.25  3.000
 SIX  C12  C10  C9   128.11  3.000
 SIX  H6   C12  N2   121.98  3.000
 SIX  H6   C12  C10  131.34  3.000
 SIX  N2   C12  C10  106.68  3.000
 SIX  H7   N2   N1   119.89  3.000
 SIX  H7   N2   C12  127.00  3.000
 SIX  N1   N2   C12  113.11  3.000
 SIX  C11  N1   N2   104.75  3.000
 SIX  H8   C11  N1   120.33  3.000
 SIX  H8   C11  C10  127.83  3.000
 SIX  N1   C11  C10  111.84  3.000
 SIX  H10  C6   H9   106.14  3.000
 SIX  H10  C6   C5   111.07  3.000
 SIX  H9   C6   C5   109.27  3.000
 SIX  H10  C6   C7   110.74  3.000
 SIX  H9   C6   C7   107.29  3.000
 SIX  C5   C6   C7   112.07  3.000
 SIX  C4   C5   C    117.05  3.000
 SIX  C4   C5   C6   122.27  3.000
 SIX  C    C5   C6   120.69  3.000
 SIX  C1   C    F    119.05  3.000
 SIX  C1   C    C5   122.80  3.000
 SIX  F    C    C5   118.15  3.000
 SIX  H11  C4   C3   119.20  3.000
 SIX  H11  C4   C5   118.44  3.000
 SIX  C3   C4   C5   122.36  3.000
 SIX  C13  C3   C2   121.20  3.000
 SIX  C13  C3   C4   120.62  3.000
 SIX  C2   C3   C4   118.19  3.000
 SIX  H12  C2   C1   118.55  3.000
 SIX  H12  C2   C3   120.48  3.000
 SIX  C1   C2   C3   120.97  3.000
 SIX  H13  C1   C2   121.04  3.000
 SIX  H13  C1   C    120.32  3.000
 SIX  C2   C1   C    118.65  3.000
 SIX  H14  C13  C14  107.36  3.000
 SIX  H14  C13  C17  107.29  3.000
 SIX  C14  C13  C17  110.00  3.000
 SIX  H14  C13  C3   107.60  3.000
 SIX  C17  C13  C3   112.90  3.000
 SIX  C14  C13  C3   111.41  3.000
 SIX  H15  C17  C18  108.56  3.000
 SIX  H15  C17  C16  108.56  3.000
 SIX  C18  C17  C16  111.49  3.000
 SIX  H15  C17  C13  108.49  3.000
 SIX  C16  C17  C13  109.63  3.000
 SIX  C18  C17  C13  110.04  3.000
 SIX  H17  C16  H16  106.63  3.000
 SIX  H17  C16  N3   108.37  3.000
 SIX  H16  C16  N3   108.19  3.000
 SIX  H17  C16  C17  110.21  3.000
 SIX  H16  C16  C17  108.47  3.000
 SIX  N3   C16  C17  114.65  3.000
 SIX  H18  N3   C15  109.10  3.000
 SIX  H18  N3   C16  109.08  3.000
 SIX  C15  N3   C16  111.95  3.000
 SIX  H21  C15  H20  106.57  3.000
 SIX  H21  C15  C14  110.21  3.000
 SIX  H20  C15  C14  109.26  3.000
 SIX  H21  C15  N3   108.83  3.000
 SIX  H20  C15  N3   108.15  3.000
 SIX  C14  C15  N3   113.57  3.000
 SIX  H23  C14  H22  106.89  3.000
 SIX  H23  C14  C15  110.17  3.000
 SIX  H22  C14  C15  109.37  3.000
 SIX  H23  C14  C13  109.62  3.000
 SIX  H22  C14  C13  109.73  3.000
 SIX  C15  C14  C13  110.98  3.000
 SIX  H25  C18  H24  107.55  3.000
 SIX  H25  C18  O1   110.05  3.000
 SIX  H24  C18  O1   110.52  3.000
 SIX  H25  C18  C17  110.47  3.000
 SIX  H24  C18  C17  109.66  3.000
 SIX  O1   C18  C17  108.59  3.000
 SIX  C19  O1   C18  118.95  3.000
 SIX  C20  C19  C25  120.80  3.000
 SIX  C20  C19  O1   124.37  3.000
 SIX  C25  C19  O1   114.83  3.000
 SIX  H26  C25  C24  122.18  3.000
 SIX  H26  C25  C19  120.85  3.000
 SIX  C24  C25  C19  116.97  3.000
 SIX  C22  C24  O3   109.37  3.000
 SIX  C22  C24  C25  122.48  3.000
 SIX  O3   C24  C25  128.14  3.000
 SIX  C23  O3   C24  105.99  3.000
 SIX  H28  C23  H27  110.49  3.000
 SIX  H28  C23  O2   110.08  3.000
 SIX  H27  C23  O2   109.92  3.000
 SIX  H28  C23  O3   109.58  3.000
 SIX  H27  C23  O3   109.67  3.000
 SIX  O2   C23  O3   107.03  3.000
 SIX  C22  O2   C23  105.79  3.000
 SIX  C21  C22  O2   129.59  3.000
 SIX  C21  C22  C24  121.16  3.000
 SIX  O2   C22  C24  109.24  3.000
 SIX  H29  C21  C20  120.37  3.000
 SIX  H29  C21  C22  121.86  3.000
 SIX  C20  C21  C22  117.77  3.000
 SIX  H30  C20  C21  117.96  3.000
 SIX  H30  C20  C19  121.22  3.000
 SIX  C21  C20  C19  120.82  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
 SIX  CONST_01  N1   N2   C12  C10     0.00   0.0  0
 SIX  CONST_02  N2   N1   C11  C10     0.00   0.0  0
 SIX  CONST_03  C11  N1   N2   C12     0.00   0.0  0
 SIX  CONST_04  N1   C11  C10  C12     0.00   0.0  0
 SIX  CONST_05  C11  C10  C12  N2      0.00   0.0  0
 SIX  CONST_06  C2   C1   C    C5      0.00   0.0  0
 SIX  CONST_07  C2   C3   C4   C5      0.00   0.0  0
 SIX  CONST_08  C3   C2   C1   C       0.00   0.0  0
 SIX  CONST_09  C3   C4   C5   C       0.00   0.0  0
 SIX  CONST_10  C1   C    C5   C4      0.00   0.0  0
 SIX  CONST_11  C1   C2   C3   C4      0.00   0.0  0
 SIX  CONST_12  C22  C24  C25  C19     0.00   0.0  0
 SIX  CONST_13  C22  C21  C20  C19     0.00   0.0  0
 SIX  CONST_14  C21  C22  C24  C25     0.00   0.0  0
 SIX  CONST_15  C21  C20  C19  C25     0.00   0.0  0
 SIX  CONST_16  C20  C19  C25  C24     0.00   0.0  0
 SIX  CONST_17  C20  C21  C22  C24     0.00   0.0  0
 SIX  CONST_18  C13  C3   C4   C5    180.00   0.0  0
 SIX  CONST_19  C13  C3   C2   C1    180.00   0.0  0
 SIX  CONST_20  N2   C12  C10  C9    180.00   0.0  0
 SIX  CONST_21  N1   C11  C10  C9    180.00   0.0  0
 SIX  CONST_22  C1   C    C5   C6    180.00   0.0  0
 SIX  CONST_23  C3   C4   C5   C6    180.00   0.0  0
 SIX  CONST_24  C2   C1   C    F     180.00   0.0  0
 SIX  CONST_25  C4   C5   C    F     180.00   0.0  0
 SIX  CONST_26  C24  C25  C19  O1    180.00   0.0  0
 SIX  CONST_27  C21  C20  C19  O1    180.00   0.0  0
 SIX  CONST_28  H7   N2   C12  C10   180.00   0.0  0
 SIX  CONST_29  H8   C11  C10  C12   180.00   0.0  0
 SIX  CONST_30  H6   C12  N2   N1    180.00   0.0  0
 SIX  CONST_31  H13  C1   C    C5    180.00   0.0  0
 SIX  CONST_32  H12  C2   C1   C     180.00   0.0  0
 SIX  CONST_33  H11  C4   C5   C     180.00   0.0  0
 SIX  CONST_34  H29  C21  C20  C19   180.00   0.0  0
 SIX  CONST_35  H30  C20  C19  C25   180.00   0.0  0
 SIX  CONST_36  H26  C25  C24  O3      0.00   0.0  0
 SIX  CONST_37  C8   N    C7   O       0.00   0.0  0
 SIX  CONST_38  C6   C7   N    C8    180.00   0.0  0
 SIX  CONST_39  H1   N    C7   O     180.00   0.0  0
 SIX  Var_01    N3   C15  C14  C13    54.53  30.0  1
 SIX  Var_02    C15  N3   C16  C17    53.86  30.0  1
 SIX  Var_03    C14  C15  N3   C16   -53.49  30.0  1
 SIX  Var_04    O2   C23  O3   C24    15.54  30.0  1
 SIX  Var_05    C22  C24  O3   C23    -9.42  30.0  1
 SIX  Var_06    C21  C22  O2   C23  -171.36  30.0  1
 SIX  Var_07    C    C5   C6   C7    -65.21  30.0  2
 SIX  Var_08    C12  C10  C9   C8    -99.92  30.0  2
 SIX  Var_09    C25  C19  O1   C18   177.89  30.0  2
 SIX  Var_10    C5   C6   C7   O     -32.13  30.0  3
 SIX  Var_11    C10  C9   C8   N    -179.20  30.0  3
 SIX  Var_12    H24  C18  O1   C19    61.94  30.0  3
 SIX  Var_13    C9   C8   N    C7   -173.90  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
 SIX  chir_01  C13  C3   C14  C17  positiv
 SIX  chir_02  C17  C13  C18  C16  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
 SIX  plan-1  C9   0.020
 SIX  plan-1  C10  0.020
 SIX  plan-1  C12  0.020
 SIX  plan-1  N2   0.020
 SIX  plan-1  N1   0.020
 SIX  plan-1  C11  0.020
 SIX  plan-1  H6   0.020
 SIX  plan-1  H7   0.020
 SIX  plan-1  H8   0.020
 SIX  plan-2  C6   0.020
 SIX  plan-2  C5   0.020
 SIX  plan-2  C    0.020
 SIX  plan-2  F    0.020
 SIX  plan-2  C4   0.020
 SIX  plan-2  C3   0.020
 SIX  plan-2  C2   0.020
 SIX  plan-2  C1   0.020
 SIX  plan-2  C13  0.020
 SIX  plan-2  H11  0.020
 SIX  plan-2  H12  0.020
 SIX  plan-2  H13  0.020
 SIX  plan-3  O1   0.020
 SIX  plan-3  C19  0.020
 SIX  plan-3  C25  0.020
 SIX  plan-3  C24  0.020
 SIX  plan-3  O3   0.020
 SIX  plan-3  O2   0.020
 SIX  plan-3  C22  0.020
 SIX  plan-3  C21  0.020
 SIX  plan-3  C20  0.020
 SIX  plan-3  H26  0.020
 SIX  plan-3  H29  0.020
 SIX  plan-3  H30  0.020
 SIX  plan-4  O    0.020
 SIX  plan-4  C7   0.020
 SIX  plan-4  N    0.020
 SIX  plan-4  C8   0.020
 SIX  plan-4  C6   0.020
 SIX  plan-4  H1   0.020

