# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 17:19:43 2020
#   Inital geometry file: a 172 line input string
#   Ligand name: [(4S,5R)-4,5-bis(4-chlorophenyl)-2,4,5-trimethyl-4,5-dihydro-1H-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]piperazin-1-yl}methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=N[C@@](C)(c2ccc(Cl)cc2)[C@](C)(N1C(=O)N3CCN(CCC[S](C)(=O)=O)CC3)c4ccc(Cl)cc4
#
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
 I29  I29  '[(4S,5R)-4,5-bis(4-chlorophenyl)-2,4,5-trimethyl-4,5-dihydro-1H-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]piperazin-1-yl}methanone'  ligand  71  37  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_I29
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
 I29  N1   N   NR5   0  -0.558  -1.7713   2.5744   0.2707
 I29  C5   C   CR5   0   0.026  -2.1598   1.5293   1.2654
 I29  C57  C   CH3   0  -0.693  -1.9602   2.1298   2.6614
 I29  C51  C   CR6   0   0.118  -1.4343   0.2120   1.0978
 I29  C4   C   CR5   0   0.007  -3.7233   1.4606   0.9507
 I29  C47  C   CH3   0  -0.682  -4.5872   1.1947   2.1835
 I29  C41  C   CR6   0   0.149  -4.0546   0.4379  -0.1310
 I29  N3   N   N     0  -0.396  -4.0109   2.8011   0.4582
 I29  C2   C   CR5   0   0.446  -2.9329   3.3232   0.0399
 I29  C21  C   CH3   0  -0.741  -2.8751   4.6846  -0.5650
 I29  C56  C   CR16  0  -0.309  -1.0365  -0.5213   2.2121
 I29  C55  C   CR16  0  -0.200  -0.3796  -1.7389   2.0912
 I29  C54  C   CR6   0  -0.055  -0.1079  -2.2344   0.8306
 I29  CL5  CL  CL    0  -0.131   0.7597  -3.7246   0.6591
 I29  C53  C   CR16  0  -0.198  -0.5128  -1.5444  -0.3007
 I29  C52  C   CR16  0  -0.278  -1.1742  -0.3385  -0.1587
 I29  C42  C   CR16  0  -0.269  -4.1784  -0.9128   0.1984
 I29  C43  C   CR16  0  -0.197  -4.4360  -1.8755  -0.7615
 I29  C44  C   CR6   0  -0.053  -4.5747  -1.4870  -2.0847
 I29  CL4  CL  CL    0  -0.135  -4.8908  -2.6838  -3.2995
 I29  C45  C   CR16  0  -0.199  -4.4681  -0.1563  -2.4450
 I29  C46  C   CR16  0  -0.309  -4.2124   0.7956  -1.4659
 I29  C10  C   C     0   0.686  -0.8046   2.5422  -0.7460
 I29  O10  O   O     0  -0.495  -1.1409   2.7748  -1.8989
 I29  N10  N   NT    0  -0.452   0.4670   2.2454  -0.4107
 I29  C14  C   CH2   0  -0.330   1.0945   2.4673   0.8749
 I29  C13  C   CH2   0  -0.283   1.9900   1.3011   1.2420
 I29  N12  N   NT    0  -0.426   2.9935   1.0704   0.2162
 I29  C12  C   CH2   0  -0.296   2.3510   0.8440  -1.0666
 I29  C11  C   CH2   0  -0.308   1.4438   1.9980  -1.4565
 I29  C16  C   CH2   0  -0.462   5.0803  -0.1874  -0.2849
 I29  C17  C   CH2   0  -0.608   5.9651  -1.2970   0.2643
 I29  S17  S   S     0   1.194   7.4099  -1.5289  -0.7665
 I29  C19  C   CH3   0  -0.786   8.2835  -2.8642   0.0175
 I29  O17  O   OS    0  -0.690   6.9730  -1.9691  -2.0931
 I29  O18  O   OS    0  -0.691   8.2345  -0.3213  -0.6891
 I29  C15  C   CH2   0  -0.249   3.8512  -0.0331   0.6033
 I29  H1   H   HCH3  0   0.257  -2.3980   1.5164   3.4448
 I29  H2   H   HCH3  0   0.261  -0.9068   2.2426   2.9048
 I29  H3   H   HCH3  0   0.261  -2.4228   3.1141   2.7227
 I29  H4   H   HCH3  0   0.252  -4.5204   2.0136   2.8962
 I29  H5   H   HCH3  0   0.253  -5.6293   1.1035   1.8786
 I29  H6   H   HCH3  0   0.236  -4.3088   0.2776   2.7002
 I29  H10  H   HCH3  0   0.271  -2.9278   4.6364  -1.6508
 I29  H11  H   HCH3  0   0.261  -3.7244   5.2646  -0.2107
 I29  H12  H   HCH3  0   0.252  -1.9561   5.2022  -0.2947
 I29  H13  H   HCR6  0   0.261  -1.2207  -0.1576   3.2120
 I29  H14  H   HCR6  0   0.279  -0.0744  -2.2777   2.9779
 I29  H15  H   HCR6  0   0.281  -0.3134  -1.9365  -1.2886
 I29  H16  H   HCR6  0   0.280  -1.4912   0.1577  -1.0656
 I29  H17  H   HCR6  0   0.259  -4.0523  -1.2428   1.2211
 I29  H18  H   HCR6  0   0.276  -4.5195  -2.9165  -0.4799
 I29  H19  H   HCR6  0   0.276  -4.5838   0.1460  -3.4773
 I29  H20  H   HCR6  0   0.257  -4.1357   1.8279  -1.7747
 I29  H21  H   HCH2  0   0.250   1.6953   3.3829   0.8191
 I29  H22  H   HCH2  0   0.263   0.3508   2.6252   1.6457
 I29  H23  H   HCH2  0   0.246   2.4901   1.5334   2.1848
 I29  H24  H   HCH2  0   0.219   1.3689   0.4084   1.4098
 I29  H26  H   HCH2  0   0.250   3.1069   0.7481  -1.8469
 I29  H27  H   HCH2  0   0.209   1.7642  -0.0892  -1.0642
 I29  H28  H   HCH2  0   0.267   0.9386   1.7529  -2.3870
 I29  H29  H   HCH2  0   0.240   2.0396   2.9017  -1.6275
 I29  H30  H   HCH2  0   0.252   5.6286   0.7559  -0.3090
 I29  H31  H   HCH2  0   0.256   4.7915  -0.4304  -1.3086
 I29  H32  H   HCH2  0   0.298   6.3273  -1.0675   1.2683
 I29  H33  H   HCH2  0   0.297   5.4393  -2.2532   0.2968
 I29  H34  H   HCH3  0   0.294   7.6485  -3.7464   0.0487
 I29  H35  H   HCH3  0   0.311   9.1716  -3.0659  -0.5798
 I29  H36  H   HCH3  0   0.294   8.5722  -2.5670   1.0230
 I29  H37  H   HCH2  0   0.240   4.1866   0.1517   1.6276
 I29  H38  H   HCH2  0   0.194   3.2948  -0.9873   0.6257

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
 I29  CL5  C54  single    1.733  0.020  1.733
 I29  C53  C54  aromatic  1.386  0.020  1.386
 I29  C53  C52  aromatic  1.383  0.020  1.383
 I29  C54  C55  aromatic  1.382  0.020  1.382
 I29  C52  C51  aromatic  1.396  0.020  1.396
 I29  CL4  C44  single    1.734  0.020  1.734
 I29  C55  C56  aromatic  1.389  0.020  1.389
 I29  C44  C43  aromatic  1.386  0.020  1.386
 I29  C44  C45  aromatic  1.383  0.020  1.383
 I29  C51  C56  aromatic  1.392  0.020  1.392
 I29  C51  C5   single    1.513  0.020  1.513
 I29  C43  C42  aromatic  1.384  0.020  1.384
 I29  C45  C46  aromatic  1.389  0.020  1.389
 I29  C57  C5   single    1.533  0.020  1.533
 I29  O10  C10  double    1.223  0.020  1.223
 I29  C42  C41  aromatic  1.396  0.020  1.396
 I29  C5   C4   single    1.596  0.020  1.596
 I29  C5   N1   single    1.494  0.020  1.494
 I29  C46  C41  aromatic  1.391  0.020  1.391
 I29  C41  C4   single    1.525  0.020  1.525
 I29  C10  N1   single    1.403  0.020  1.403
 I29  C10  N10  single    1.348  0.020  1.348
 I29  C4   C47  single    1.529  0.020  1.529
 I29  C4   N3   single    1.457  0.020  1.457
 I29  N1   C2   single    1.401  0.020  1.401
 I29  C14  N10  single    1.448  0.020  1.448
 I29  C14  C13  single    1.516  0.020  1.516
 I29  N10  C11  single    1.452  0.020  1.452
 I29  C2   N3   double    1.269  0.020  1.269
 I29  C2   C21  single    1.491  0.020  1.491
 I29  C13  N12  single    1.453  0.020  1.453
 I29  C11  C12  single    1.519  0.020  1.519
 I29  N12  C12  single    1.452  0.020  1.452
 I29  N12  C15  single    1.450  0.020  1.450
 I29  C15  C16  single    1.524  0.020  1.524
 I29  C16  C17  single    1.522  0.020  1.522
 I29  C17  S17  single    1.790  0.020  1.790
 I29  O18  S17  double    1.464  0.020  1.464
 I29  S17  O17  double    1.464  0.020  1.464
 I29  S17  C19  single    1.778  0.020  1.778
 I29  C57  H1   single    0.970  0.020  1.090
 I29  C57  H2   single    0.970  0.020  1.090
 I29  C57  H3   single    0.970  0.020  1.090
 I29  C47  H4   single    0.970  0.020  1.090
 I29  C47  H5   single    0.970  0.020  1.090
 I29  C47  H6   single    0.970  0.020  1.090
 I29  C21  H10  single    0.970  0.020  1.090
 I29  C21  H11  single    0.970  0.020  1.090
 I29  C21  H12  single    0.970  0.020  1.090
 I29  C56  H13  single    0.930  0.020  1.080
 I29  C55  H14  single    0.930  0.020  1.080
 I29  C53  H15  single    0.930  0.020  1.080
 I29  C52  H16  single    0.930  0.020  1.080
 I29  C42  H17  single    0.930  0.020  1.080
 I29  C43  H18  single    0.930  0.020  1.080
 I29  C45  H19  single    0.930  0.020  1.080
 I29  C46  H20  single    0.930  0.020  1.080
 I29  C14  H21  single    0.970  0.020  1.090
 I29  C14  H22  single    0.970  0.020  1.090
 I29  C13  H23  single    0.970  0.020  1.090
 I29  C13  H24  single    0.970  0.020  1.090
 I29  C12  H26  single    0.970  0.020  1.090
 I29  C12  H27  single    0.970  0.020  1.090
 I29  C11  H28  single    0.970  0.020  1.090
 I29  C11  H29  single    0.970  0.020  1.090
 I29  C16  H30  single    0.970  0.020  1.090
 I29  C16  H31  single    0.970  0.020  1.090
 I29  C17  H32  single    0.970  0.020  1.090
 I29  C17  H33  single    0.970  0.020  1.090
 I29  C19  H34  single    0.970  0.020  1.090
 I29  C19  H35  single    0.970  0.020  1.090
 I29  C19  H36  single    0.970  0.020  1.090
 I29  C15  H37  single    0.970  0.020  1.090
 I29  C15  H38  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
 I29  C10  N1   C2   117.65  3.000
 I29  C2   N1   C5   105.54  3.000
 I29  C10  N1   C5   130.19  3.000
 I29  C4   C5   C51  114.22  3.000
 I29  C4   C5   C57  108.90  3.000
 I29  C51  C5   C57  112.31  3.000
 I29  C4   C5   N1    98.83  3.000
 I29  C57  C5   N1   107.36  3.000
 I29  C51  C5   N1   114.24  3.000
 I29  H3   C57  H2   107.77  3.000
 I29  H3   C57  H1   107.35  3.000
 I29  H2   C57  H1   106.71  3.000
 I29  H3   C57  C5   110.49  3.000
 I29  H2   C57  C5   111.77  3.000
 I29  H1   C57  C5   112.51  3.000
 I29  C52  C51  C56  117.35  3.000
 I29  C56  C51  C5   120.46  3.000
 I29  C52  C51  C5   122.16  3.000
 I29  N3   C4   C41  109.54  3.000
 I29  N3   C4   C47  108.73  3.000
 I29  C41  C4   C47  109.43  3.000
 I29  N3   C4   C5   102.73  3.000
 I29  C47  C4   C5   113.70  3.000
 I29  C41  C4   C5   112.42  3.000
 I29  H6   C47  H5   107.86  3.000
 I29  H6   C47  H4   107.91  3.000
 I29  H5   C47  H4   107.77  3.000
 I29  H6   C47  C4   112.63  3.000
 I29  H5   C47  C4   109.23  3.000
 I29  H4   C47  C4   111.27  3.000
 I29  C46  C41  C42  117.73  3.000
 I29  C46  C41  C4   122.20  3.000
 I29  C42  C41  C4   120.06  3.000
 I29  C2   N3   C4   108.81  3.000
 I29  C21  C2   N3   122.85  3.000
 I29  C21  C2   N1   121.51  3.000
 I29  N3   C2   N1   115.48  3.000
 I29  H12  C21  H11  108.94  3.000
 I29  H12  C21  H10  108.04  3.000
 I29  H11  C21  H10  108.11  3.000
 I29  H12  C21  C2   111.48  3.000
 I29  H11  C21  C2   108.93  3.000
 I29  H10  C21  C2   111.26  3.000
 I29  H13  C56  C55  117.16  3.000
 I29  H13  C56  C51  121.00  3.000
 I29  C55  C56  C51  121.83  3.000
 I29  H14  C55  C54  120.93  3.000
 I29  H14  C55  C56  119.93  3.000
 I29  C54  C55  C56  119.13  3.000
 I29  C53  C54  CL5  119.59  3.000
 I29  C53  C54  C55  120.60  3.000
 I29  CL5  C54  C55  119.81  3.000
 I29  H15  C53  C52  119.89  3.000
 I29  H15  C53  C54  120.76  3.000
 I29  C52  C53  C54  119.35  3.000
 I29  H16  C52  C53  117.02  3.000
 I29  H16  C52  C51  121.28  3.000
 I29  C53  C52  C51  121.70  3.000
 I29  H17  C42  C43  117.72  3.000
 I29  H17  C42  C41  120.52  3.000
 I29  C43  C42  C41  121.74  3.000
 I29  H18  C43  C44  120.70  3.000
 I29  H18  C43  C42  120.23  3.000
 I29  C44  C43  C42  119.07  3.000
 I29  C45  C44  CL4  119.71  3.000
 I29  C45  C44  C43  120.72  3.000
 I29  CL4  C44  C43  119.57  3.000
 I29  H19  C45  C46  120.05  3.000
 I29  H19  C45  C44  120.62  3.000
 I29  C46  C45  C44  119.33  3.000
 I29  H20  C46  C45  117.80  3.000
 I29  H20  C46  C41  120.80  3.000
 I29  C45  C46  C41  121.40  3.000
 I29  N10  C10  O10  122.38  3.000
 I29  N10  C10  N1   118.33  3.000
 I29  O10  C10  N1   119.28  3.000
 I29  C11  N10  C14  111.97  3.000
 I29  C11  N10  C10  119.53  3.000
 I29  C14  N10  C10  126.58  3.000
 I29  H22  C14  H21  106.91  3.000
 I29  H22  C14  C13  110.22  3.000
 I29  H21  C14  C13  109.34  3.000
 I29  H22  C14  N10  110.90  3.000
 I29  H21  C14  N10  108.69  3.000
 I29  C13  C14  N10  110.68  3.000
 I29  H24  C13  H23  107.42  3.000
 I29  H24  C13  N12  111.63  3.000
 I29  H23  C13  N12  109.08  3.000
 I29  H24  C13  C14  109.13  3.000
 I29  H23  C13  C14  108.42  3.000
 I29  N12  C13  C14  111.05  3.000
 I29  C15  N12  C12  112.25  3.000
 I29  C15  N12  C13  109.92  3.000
 I29  C12  N12  C13  110.04  3.000
 I29  H27  C12  H26  107.22  3.000
 I29  H27  C12  C11  109.02  3.000
 I29  H26  C12  C11  107.28  3.000
 I29  H27  C12  N12  111.44  3.000
 I29  H26  C12  N12  109.82  3.000
 I29  C11  C12  N12  111.87  3.000
 I29  H29  C11  H28  107.77  3.000
 I29  H29  C11  C12  109.99  3.000
 I29  H28  C11  C12  109.03  3.000
 I29  H29  C11  N10  109.73  3.000
 I29  H28  C11  N10  110.02  3.000
 I29  C12  C11  N10  110.26  3.000
 I29  H31  C16  H30  107.75  3.000
 I29  H31  C16  C15  110.84  3.000
 I29  H30  C16  C15  109.30  3.000
 I29  H31  C16  C17  109.28  3.000
 I29  H30  C16  C17  110.25  3.000
 I29  C15  C16  C17  109.41  3.000
 I29  H33  C17  H32  108.46  3.000
 I29  H33  C17  S17  107.00  3.000
 I29  H32  C17  S17  106.80  3.000
 I29  H33  C17  C16  111.67  3.000
 I29  H32  C17  C16  111.81  3.000
 I29  S17  C17  C16  110.85  3.000
 I29  O18  S17  O17  117.63  3.000
 I29  O17  S17  C19  108.68  3.000
 I29  O18  S17  C19  108.62  3.000
 I29  C19  S17  C17  103.88  3.000
 I29  O17  S17  C17  108.66  3.000
 I29  O18  S17  C17  108.50  3.000
 I29  H36  C19  H35  109.95  3.000
 I29  H36  C19  H34  110.50  3.000
 I29  H35  C19  H34  109.97  3.000
 I29  H36  C19  S17  109.45  3.000
 I29  H35  C19  S17  107.33  3.000
 I29  H34  C19  S17  109.57  3.000
 I29  H38  C15  H37  106.35  3.000
 I29  H38  C15  C16  109.30  3.000
 I29  H37  C15  C16  108.40  3.000
 I29  H38  C15  N12  111.39  3.000
 I29  H37  C15  N12  107.63  3.000
 I29  C16  C15  N12  113.48  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
 I29  CONST_01  C54  C53  C52  C51     0.00   0.0  0
 I29  CONST_02  C54  C55  C56  C51     0.00   0.0  0
 I29  CONST_03  C44  C43  C42  C41     0.00   0.0  0
 I29  CONST_04  C44  C45  C46  C41     0.00   0.0  0
 I29  CONST_05  C53  C54  C55  C56     0.00   0.0  0
 I29  CONST_06  C53  C52  C51  C56     0.00   0.0  0
 I29  CONST_07  C52  C53  C54  C55     0.00   0.0  0
 I29  CONST_08  C52  C51  C56  C55     0.00   0.0  0
 I29  CONST_09  C45  C44  C43  C42     0.00   0.0  0
 I29  CONST_10  C45  C46  C41  C42     0.00   0.0  0
 I29  CONST_11  C46  C45  C44  C43     0.00   0.0  0
 I29  CONST_12  C46  C41  C42  C43     0.00   0.0  0
 I29  CONST_13  C53  C52  C51  C5    180.00   0.0  0
 I29  CONST_14  C55  C56  C51  C5    180.00   0.0  0
 I29  CONST_15  C43  C42  C41  C4    180.00   0.0  0
 I29  CONST_16  C45  C46  C41  C4    180.00   0.0  0
 I29  CONST_17  C4   N3   C2   N1      0.00   0.0  0
 I29  CONST_18  N3   C2   N1   C5      0.00   0.0  0
 I29  CONST_19  CL5  C54  C55  C56   180.00   0.0  0
 I29  CONST_20  C52  C53  C54  CL5   180.00   0.0  0
 I29  CONST_21  CL4  C44  C43  C42   180.00   0.0  0
 I29  CONST_22  C46  C45  C44  CL4   180.00   0.0  0
 I29  CONST_24  C11  N10  C10  N1    180.00   0.0  0
 I29  CONST_27  C21  C2   N3   C4    180.00   0.0  0
 I29  CONST_30  H16  C52  C51  C5      0.00   0.0  0
 I29  CONST_31  H13  C56  C51  C5      0.00   0.0  0
 I29  CONST_32  H15  C53  C52  C51   180.00   0.0  0
 I29  CONST_33  H14  C55  C56  C51   180.00   0.0  0
 I29  CONST_34  H17  C42  C41  C4      0.00   0.0  0
 I29  CONST_35  H20  C46  C41  C4      0.00   0.0  0
 I29  CONST_36  H18  C43  C42  C41   180.00   0.0  0
 I29  CONST_37  H19  C45  C46  C41   180.00   0.0  0
 I29  CONST_41  C11  N10  C10  O10     0.00   0.0  0
 I29  Var_01    N12  C13  C14  N10    56.76  30.0  1
 I29  Var_02    N12  C12  C11  N10   -55.43  30.0  1
 I29  Var_03    C12  C11  N10  C14    54.93  30.0  1
 I29  Var_04    C12  N12  C13  C14   -56.93  30.0  1
 I29  Var_05    C11  N10  C14  C13   -55.92  30.0  1
 I29  Var_06    C11  C12  N12  C13    56.64  30.0  1
 I29  Var_07    C16  C15  N12  C13  -169.66  30.0  3
 I29  Var_08    H10  C21  C2   N1     89.38  30.0  3
 I29  Var_09    C17  C16  C15  N12   175.68  30.0  3
 I29  Var_10    O18  S17  C17  C16    65.49  30.0  3
 I29  Var_11    C15  C16  C17  S17   179.10  30.0  2
 I29  Var_12    H34  C19  S17  C17    59.58  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
 I29  chir_01  C5  C51  C4   N1  positiv
 I29  chir_02  C4  N3   C41  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
 I29  plan-1  C5   0.020
 I29  plan-1  C51  0.020
 I29  plan-1  C56  0.020
 I29  plan-1  C55  0.020
 I29  plan-1  C54  0.020
 I29  plan-1  CL5  0.020
 I29  plan-1  C53  0.020
 I29  plan-1  C52  0.020
 I29  plan-1  H13  0.020
 I29  plan-1  H14  0.020
 I29  plan-1  H15  0.020
 I29  plan-1  H16  0.020
 I29  plan-2  C4   0.020
 I29  plan-2  C41  0.020
 I29  plan-2  C42  0.020
 I29  plan-2  C43  0.020
 I29  plan-2  C44  0.020
 I29  plan-2  CL4  0.020
 I29  plan-2  C45  0.020
 I29  plan-2  C46  0.020
 I29  plan-2  H17  0.020
 I29  plan-2  H18  0.020
 I29  plan-2  H19  0.020
 I29  plan-2  H20  0.020
 I29  plan-3  N1   0.020
 I29  plan-3  C5   0.020
 I29  plan-3  C4   0.020
 I29  plan-3  N3   0.020
 I29  plan-3  C2   0.020
 I29  plan-3  C21  0.020
 I29  plan-3  C10  0.020
 I29  plan-3  O10  0.020
 I29  plan-3  N10  0.020
 I29  plan-3  C14  0.020
 I29  plan-3  C11  0.020

