# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 20:27:47 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: (4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1cc(ccc1C2=N[C@@](C)(c3ccc(Cl)cc3)[C@](C)(N2)c4ccc(Cl)cc4)C(C)(C)C
#
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
 I31  I31  (4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazole  ligand  66  34  .  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_I31
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
 I31  N1   N   NR15  0  -0.633   0.4514   1.5931  -1.5199
 I31  C5   C   CR5   0   0.035  -0.9317   1.1725  -1.6982
 I31  C57  C   CH3   0  -0.684  -1.6847   2.1494  -2.5923
 I31  C51  C   CR6   0   0.194  -1.6359   1.0164  -0.3502
 I31  C4   C   CR5   0  -0.012  -0.6534  -0.2540  -2.3594
 I31  C47  C   CH3   0  -0.664  -0.5415  -0.1701  -3.8847
 I31  C41  C   CR6   0   0.142  -1.6748  -1.2867  -1.9333
 I31  N3   N   N     0  -0.411   0.6737  -0.6132  -1.8618
 I31  C2   C   CR5   0   0.434   1.2171   0.4568  -1.4342
 I31  C21  C   CR6   0  -0.127   2.5886   0.5530  -0.9034
 I31  C56  C   CR16  0  -0.313  -0.9284   0.8846   0.8404
 I31  C55  C   CR16  0  -0.196  -1.5711   0.6621   2.0506
 I31  C54  C   CR6   0  -0.059  -2.9501   0.5707   2.0767
 I31  CL5  CL  CL    0  -0.139  -3.7669   0.2828   3.5800
 I31  C53  C   CR16  0  -0.191  -3.6880   0.7128   0.9130
 I31  C52  C   CR16  0  -0.283  -3.0273   0.9362  -0.2826
 I31  C42  C   CR16  0  -0.317  -2.8891  -1.4370  -2.5948
 I31  C43  C   CR16  0  -0.198  -3.8554  -2.3237  -2.1395
 I31  C44  C   CR6   0  -0.054  -3.5983  -3.0768  -1.0077
 I31  CL4  CL  CL    0  -0.141  -4.7996  -4.1868  -0.4250
 I31  C45  C   CR16  0  -0.194  -2.3917  -2.9608  -0.3363
 I31  C46  C   CR16  0  -0.302  -1.4407  -2.0707  -0.8062
 I31  C22  C   CR16  0  -0.240   3.4817   1.4688  -1.4361
 I31  C23  C   CR16  0  -0.365   4.7792   1.5819  -0.9537
 I31  C24  C   CR6   0   0.226   5.2093   0.7854   0.1012
 I31  C30  C   CT    0  -0.179   6.6198   0.8642   0.6763
 I31  C32  C   CH3   0  -0.631   7.2811  -0.5186   0.5930
 I31  C31  C   CH3   0  -0.665   7.4987   1.8569  -0.0848
 I31  C25  C   CR16  0  -0.453   4.3024  -0.1214   0.6570
 I31  C26  C   CR6   0   0.402   3.0089  -0.2534   0.1670
 I31  O27  O   O2    0  -0.456   2.0995  -1.0996   0.6730
 I31  C28  C   CH2   0  -0.191   2.3721  -1.7894   1.8841
 I31  C29  C   CH3   0  -0.687   1.1387  -2.5812   2.2491
 I31  C33  C   CH3   0  -0.628   6.5433   1.3080   2.1433
 I31  H1   H   HNR5  0   0.384   0.6498   2.3675  -0.9030
 I31  H3   H   HCH3  0   0.251  -1.8637   3.0860  -2.0627
 I31  H4   H   HCH3  0   0.253  -1.1123   2.3771  -3.4888
 I31  H5   H   HCH3  0   0.234  -2.6528   1.7602  -2.9041
 I31  H6   H   HCH3  0   0.243   0.2185   0.5547  -4.1766
 I31  H7   H   HCH3  0   0.248  -0.2497  -1.1435  -4.2795
 I31  H8   H   HCH3  0   0.234  -1.4722   0.1197  -4.3699
 I31  H12  H   HCR6  0   0.247   0.1500   0.9453   0.8612
 I31  H13  H   HCR6  0   0.273  -0.9915   0.5598   2.9583
 I31  H14  H   HCR6  0   0.273  -4.7674   0.6480   0.9316
 I31  H15  H   HCR6  0   0.252  -3.6292   1.0291  -1.1754
 I31  H16  H   HCR6  0   0.253  -3.1169  -0.8554  -3.4786
 I31  H17  H   HCR6  0   0.274  -4.7958  -2.4181  -2.6655
 I31  H18  H   HCR6  0   0.268  -2.1934  -3.5540   0.5463
 I31  H19  H   HCR6  0   0.275  -0.5018  -1.9748  -0.2775
 I31  H20  H   HCR6  0   0.257   3.1659   2.0982  -2.2591
 I31  H21  H   HCR6  0   0.251   5.4401   2.2990  -1.4177
 I31  H22  H   HCH3  0   0.230   7.3508  -0.8584  -0.4421
 I31  H23  H   HCH3  0   0.229   8.2930  -0.4756   1.0006
 I31  H24  H   HCH3  0   0.228   6.7330  -1.2744   1.1566
 I31  H25  H   HCH3  0   0.231   7.1076   2.8748  -0.0401
 I31  H26  H   HCH3  0   0.238   8.4965   1.8732   0.3556
 I31  H27  H   HCH3  0   0.231   7.6099   1.5805  -1.1352
 I31  H28  H   HCR6  0   0.271   4.6210  -0.7334   1.4905
 I31  H29  H   HCH2  0   0.225   3.2298  -2.4590   1.7605
 I31  H30  H   HCH2  0   0.224   2.6206  -1.0742   2.6757
 I31  H31  H   HCH3  0   0.234   0.2670  -1.9336   2.3466
 I31  H32  H   HCH3  0   0.234   0.9213  -3.3439   1.5009
 I31  H33  H   HCH3  0   0.244   1.2964  -3.0833   3.2030
 I31  H34  H   HCH3  0   0.228   5.9582   0.6178   2.7527
 I31  H35  H   HCH3  0   0.229   7.5458   1.3587   2.5732
 I31  H36  H   HCH3  0   0.229   6.0918   2.2977   2.2324

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
 I31  C57  C5   single    1.523  0.020  1.523
 I31  C52  C53  aromatic  1.384  0.020  1.384
 I31  C52  C51  aromatic  1.395  0.020  1.395
 I31  C53  C54  aromatic  1.385  0.020  1.385
 I31  C43  C42  aromatic  1.388  0.020  1.388
 I31  C43  C44  aromatic  1.384  0.020  1.384
 I31  C42  C41  aromatic  1.391  0.020  1.391
 I31  C47  C4   single    1.532  0.020  1.532
 I31  C5   C51  single    1.529  0.020  1.529
 I31  C5   C4   single    1.597  0.020  1.597
 I31  C5   N1   single    1.457  0.020  1.457
 I31  C51  C56  aromatic  1.391  0.020  1.391
 I31  CL4  C44  single    1.736  0.020  1.736
 I31  C44  C45  aromatic  1.386  0.020  1.386
 I31  C54  CL5  single    1.735  0.020  1.735
 I31  C54  C55  aromatic  1.382  0.020  1.382
 I31  C41  C4   single    1.514  0.020  1.514
 I31  C41  C46  aromatic  1.393  0.020  1.393
 I31  C4   N3   single    1.462  0.020  1.462
 I31  N1   C2   single    1.373  0.020  1.373
 I31  C56  C55  aromatic  1.388  0.020  1.388
 I31  C45  C46  aromatic  1.385  0.020  1.385
 I31  N3   C2   double    1.274  0.020  1.274
 I31  C2   C21  single    1.474  0.020  1.474
 I31  C29  C28  single    1.510  0.020  1.510
 I31  O27  C28  single    1.420  0.020  1.420
 I31  O27  C26  single    1.341  0.020  1.341
 I31  C21  C26  aromatic  1.404  0.020  1.404
 I31  C21  C22  aromatic  1.386  0.020  1.386
 I31  C26  C25  aromatic  1.390  0.020  1.390
 I31  C22  C23  aromatic  1.389  0.020  1.389
 I31  C25  C24  aromatic  1.398  0.020  1.398
 I31  C23  C24  aromatic  1.390  0.020  1.390
 I31  C24  C30  single    1.525  0.020  1.525
 I31  C33  C30  single    1.535  0.020  1.535
 I31  C30  C31  single    1.529  0.020  1.529
 I31  C30  C32  single    1.535  0.020  1.535
 I31  N1   H1   single    0.890  0.020  1.040
 I31  C57  H3   single    0.970  0.020  1.090
 I31  C57  H4   single    0.970  0.020  1.090
 I31  C57  H5   single    0.970  0.020  1.090
 I31  C47  H6   single    0.970  0.020  1.090
 I31  C47  H7   single    0.970  0.020  1.090
 I31  C47  H8   single    0.970  0.020  1.090
 I31  C56  H12  single    0.930  0.020  1.080
 I31  C55  H13  single    0.930  0.020  1.080
 I31  C53  H14  single    0.930  0.020  1.080
 I31  C52  H15  single    0.930  0.020  1.080
 I31  C42  H16  single    0.930  0.020  1.080
 I31  C43  H17  single    0.930  0.020  1.080
 I31  C45  H18  single    0.930  0.020  1.080
 I31  C46  H19  single    0.930  0.020  1.080
 I31  C22  H20  single    0.930  0.020  1.080
 I31  C23  H21  single    0.930  0.020  1.080
 I31  C32  H22  single    0.970  0.020  1.090
 I31  C32  H23  single    0.970  0.020  1.090
 I31  C32  H24  single    0.970  0.020  1.090
 I31  C31  H25  single    0.970  0.020  1.090
 I31  C31  H26  single    0.970  0.020  1.090
 I31  C31  H27  single    0.970  0.020  1.090
 I31  C25  H28  single    0.930  0.020  1.080
 I31  C28  H29  single    0.970  0.020  1.090
 I31  C28  H30  single    0.970  0.020  1.090
 I31  C29  H31  single    0.970  0.020  1.090
 I31  C29  H32  single    0.970  0.020  1.090
 I31  C29  H33  single    0.970  0.020  1.090
 I31  C33  H34  single    0.970  0.020  1.090
 I31  C33  H35  single    0.970  0.020  1.090
 I31  C33  H36  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
 I31  H1   N1   C2   119.15  3.000
 I31  H1   N1   C5   118.86  3.000
 I31  C2   N1   C5   107.36  3.000
 I31  C4   C5   C51  110.74  3.000
 I31  C4   C5   C57  114.58  3.000
 I31  C51  C5   C57  110.81  3.000
 I31  C4   C5   N1    98.23  3.000
 I31  C51  C5   N1   111.04  3.000
 I31  C57  C5   N1   110.86  3.000
 I31  H5   C57  H4   107.85  3.000
 I31  H5   C57  H3   107.46  3.000
 I31  H4   C57  H3   107.86  3.000
 I31  H5   C57  C5   112.23  3.000
 I31  H4   C57  C5   110.97  3.000
 I31  H3   C57  C5   110.29  3.000
 I31  C52  C51  C56  117.40  3.000
 I31  C56  C51  C5   122.00  3.000
 I31  C52  C51  C5   120.52  3.000
 I31  N3   C4   C41  110.43  3.000
 I31  N3   C4   C47  106.62  3.000
 I31  C41  C4   C47  111.53  3.000
 I31  N3   C4   C5   103.70  3.000
 I31  C41  C4   C5   112.04  3.000
 I31  C47  C4   C5   112.10  3.000
 I31  H8   C47  H7   107.76  3.000
 I31  H8   C47  H6   107.44  3.000
 I31  H7   C47  H6   108.07  3.000
 I31  H8   C47  C4   113.32  3.000
 I31  H7   C47  C4   109.35  3.000
 I31  H6   C47  C4   110.73  3.000
 I31  C46  C41  C42  118.08  3.000
 I31  C46  C41  C4   119.89  3.000
 I31  C42  C41  C4   121.94  3.000
 I31  C2   N3   C4   107.16  3.000
 I31  C21  C2   N3   124.94  3.000
 I31  C21  C2   N1   119.18  3.000
 I31  N3   C2   N1   115.86  3.000
 I31  C26  C21  C22  118.66  3.000
 I31  C22  C21  C2   120.29  3.000
 I31  C26  C21  C2   121.03  3.000
 I31  H12  C56  C55  117.03  3.000
 I31  H12  C56  C51  121.25  3.000
 I31  C55  C56  C51  121.72  3.000
 I31  H13  C55  C54  120.83  3.000
 I31  H13  C55  C56  119.90  3.000
 I31  C54  C55  C56  119.27  3.000
 I31  C53  C54  CL5  119.62  3.000
 I31  CL5  C54  C55  119.80  3.000
 I31  C53  C54  C55  120.58  3.000
 I31  H14  C53  C52  120.06  3.000
 I31  H14  C53  C54  120.73  3.000
 I31  C52  C53  C54  119.20  3.000
 I31  H15  C52  C53  117.49  3.000
 I31  H15  C52  C51  120.69  3.000
 I31  C53  C52  C51  121.81  3.000
 I31  H16  C42  C43  117.68  3.000
 I31  H16  C42  C41  120.94  3.000
 I31  C43  C42  C41  121.38  3.000
 I31  H17  C43  C44  120.79  3.000
 I31  H17  C43  C42  120.10  3.000
 I31  C44  C43  C42  119.12  3.000
 I31  C45  C44  CL4  119.56  3.000
 I31  C45  C44  C43  120.84  3.000
 I31  CL4  C44  C43  119.60  3.000
 I31  H18  C45  C46  120.23  3.000
 I31  H18  C45  C44  120.60  3.000
 I31  C46  C45  C44  119.17  3.000
 I31  H19  C46  C45  119.16  3.000
 I31  H19  C46  C41  119.44  3.000
 I31  C45  C46  C41  121.40  3.000
 I31  H20  C22  C23  119.28  3.000
 I31  H20  C22  C21  119.23  3.000
 I31  C23  C22  C21  121.49  3.000
 I31  H21  C23  C24  121.14  3.000
 I31  H21  C23  C22  118.45  3.000
 I31  C24  C23  C22  120.40  3.000
 I31  C25  C24  C30  118.92  3.000
 I31  C30  C24  C23  122.87  3.000
 I31  C25  C24  C23  118.21  3.000
 I31  C33  C30  C31  108.47  3.000
 I31  C31  C30  C32  108.08  3.000
 I31  C33  C30  C32  109.50  3.000
 I31  C32  C30  C24  109.35  3.000
 I31  C31  C30  C24  112.18  3.000
 I31  C33  C30  C24  109.23  3.000
 I31  H24  C32  H23  107.47  3.000
 I31  H24  C32  H22  107.84  3.000
 I31  H23  C32  H22  107.88  3.000
 I31  H24  C32  C30  112.32  3.000
 I31  H23  C32  C30  110.09  3.000
 I31  H22  C32  C30  111.06  3.000
 I31  H27  C31  H26  107.40  3.000
 I31  H27  C31  H25  108.17  3.000
 I31  H26  C31  H25  107.30  3.000
 I31  H27  C31  C30  111.91  3.000
 I31  H26  C31  C30  109.55  3.000
 I31  H25  C31  C30  112.29  3.000
 I31  H28  C25  C26  119.47  3.000
 I31  H28  C25  C24  118.83  3.000
 I31  C26  C25  C24  121.70  3.000
 I31  O27  C26  C25  123.92  3.000
 I31  C25  C26  C21  119.52  3.000
 I31  O27  C26  C21  116.54  3.000
 I31  C28  O27  C26  119.87  3.000
 I31  H30  C28  H29  107.65  3.000
 I31  H30  C28  C29  110.67  3.000
 I31  H29  C28  C29  110.26  3.000
 I31  H30  C28  O27  110.04  3.000
 I31  H29  C28  O27  110.55  3.000
 I31  C29  C28  O27  107.69  3.000
 I31  H33  C29  H32  107.90  3.000
 I31  H33  C29  H31  108.13  3.000
 I31  H32  C29  H31  108.51  3.000
 I31  H33  C29  C28  109.57  3.000
 I31  H32  C29  C28  111.33  3.000
 I31  H31  C29  C28  111.29  3.000
 I31  H36  C33  H35  107.79  3.000
 I31  H36  C33  H34  107.84  3.000
 I31  H35  C33  H34  107.57  3.000
 I31  H36  C33  C30  111.15  3.000
 I31  H35  C33  C30  110.12  3.000
 I31  H34  C33  C30  112.20  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
 I31  CONST_01  C54  C53  C52  C51    0.00   0.0  0
 I31  CONST_02  C54  C55  C56  C51    0.00   0.0  0
 I31  CONST_03  C44  C43  C42  C41    0.00   0.0  0
 I31  CONST_04  C44  C45  C46  C41    0.00   0.0  0
 I31  CONST_05  C24  C25  C26  C21    0.00   0.0  0
 I31  CONST_06  C24  C23  C22  C21    0.00   0.0  0
 I31  CONST_07  C53  C52  C51  C56    0.00   0.0  0
 I31  CONST_08  C53  C54  C55  C56    0.00   0.0  0
 I31  CONST_09  C52  C53  C54  C55    0.00   0.0  0
 I31  CONST_10  C52  C51  C56  C55    0.00   0.0  0
 I31  CONST_11  C45  C44  C43  C42    0.00   0.0  0
 I31  CONST_12  C45  C46  C41  C42    0.00   0.0  0
 I31  CONST_13  C46  C41  C42  C43    0.00   0.0  0
 I31  CONST_14  C46  C45  C44  C43    0.00   0.0  0
 I31  CONST_15  C25  C26  C21  C22    0.00   0.0  0
 I31  CONST_16  C25  C24  C23  C22    0.00   0.0  0
 I31  CONST_17  C26  C21  C22  C23    0.00   0.0  0
 I31  CONST_18  C26  C25  C24  C23    0.00   0.0  0
 I31  CONST_19  C53  C52  C51  C5   180.00   0.0  0
 I31  CONST_20  C55  C56  C51  C5   180.00   0.0  0
 I31  CONST_21  C43  C42  C41  C4   180.00   0.0  0
 I31  CONST_22  C45  C46  C41  C4   180.00   0.0  0
 I31  CONST_23  C25  C26  C21  C2   180.00   0.0  0
 I31  CONST_24  C23  C22  C21  C2   180.00   0.0  0
 I31  CONST_25  C4   N3   C2   N1     0.00   0.0  0
 I31  CONST_28  C21  C2   N3   C4   180.00   0.0  0
 I31  CONST_29  O27  C26  C21  C2     0.00   0.0  0
 I31  CONST_30  CL5  C54  C55  C56  180.00   0.0  0
 I31  CONST_31  C52  C53  C54  CL5  180.00   0.0  0
 I31  CONST_32  CL4  C44  C43  C42  180.00   0.0  0
 I31  CONST_33  C46  C45  C44  CL4  180.00   0.0  0
 I31  CONST_34  O27  C26  C21  C22  180.00   0.0  0
 I31  CONST_35  C30  C24  C23  C22  180.00   0.0  0
 I31  CONST_36  O27  C26  C25  C24  180.00   0.0  0
 I31  CONST_37  C26  C25  C24  C30  180.00   0.0  0
 I31  CONST_38  H15  C52  C51  C5     0.00   0.0  0
 I31  CONST_39  H12  C56  C51  C5     0.00   0.0  0
 I31  CONST_40  H14  C53  C52  C51  180.00   0.0  0
 I31  CONST_41  H13  C55  C56  C51  180.00   0.0  0
 I31  CONST_42  H16  C42  C41  C4     0.00   0.0  0
 I31  CONST_43  H19  C46  C41  C4     0.00   0.0  0
 I31  CONST_44  H17  C43  C42  C41  180.00   0.0  0
 I31  CONST_45  H18  C45  C46  C41  180.00   0.0  0
 I31  CONST_46  H20  C22  C21  C2     0.00   0.0  0
 I31  CONST_47  H28  C25  C26  C21  180.00   0.0  0
 I31  CONST_48  H21  C23  C22  C21  180.00   0.0  0
 I31  Var_01    C26  C21  C2   N1   125.87  30.0  2
 I31  Var_02    C33  C30  C24  C23  117.45  30.0  2
 I31  Var_03    C29  C28  O27  C26  176.01  30.0  3
 I31  Var_04    H34  C33  C30  C24   59.60  30.0  3
 I31  Var_05    H25  C31  C30  C24   61.34  30.0  3
 I31  Var_06    H22  C32  C30  C24   60.49  30.0  3
 I31  Var_07    H31  C29  C28  O27  -57.57  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
 I31  chir_01  C5  C51  C4  N1   positiv
 I31  chir_02  C4  N3   C5  C41  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
 I31  plan-1  C2   0.020
 I31  plan-1  C21  0.020
 I31  plan-1  C22  0.020
 I31  plan-1  C23  0.020
 I31  plan-1  C24  0.020
 I31  plan-1  C30  0.020
 I31  plan-1  C25  0.020
 I31  plan-1  C26  0.020
 I31  plan-1  O27  0.020
 I31  plan-1  H20  0.020
 I31  plan-1  H21  0.020
 I31  plan-1  H28  0.020
 I31  plan-2  C5   0.020
 I31  plan-2  C51  0.020
 I31  plan-2  C56  0.020
 I31  plan-2  C55  0.020
 I31  plan-2  C54  0.020
 I31  plan-2  CL5  0.020
 I31  plan-2  C53  0.020
 I31  plan-2  C52  0.020
 I31  plan-2  H12  0.020
 I31  plan-2  H13  0.020
 I31  plan-2  H14  0.020
 I31  plan-2  H15  0.020
 I31  plan-3  C4   0.020
 I31  plan-3  C41  0.020
 I31  plan-3  C42  0.020
 I31  plan-3  C43  0.020
 I31  plan-3  C44  0.020
 I31  plan-3  CL4  0.020
 I31  plan-3  C45  0.020
 I31  plan-3  C46  0.020
 I31  plan-3  H16  0.020
 I31  plan-3  H17  0.020
 I31  plan-3  H18  0.020
 I31  plan-3  H19  0.020
 I31  plan-4  N1   0.020
 I31  plan-4  C5   0.020
 I31  plan-4  C4   0.020
 I31  plan-4  N3   0.020
 I31  plan-4  C2   0.020
 I31  plan-4  C21  0.020
 I31  plan-4  H1   0.020

