# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 15:28:58 2022
#   Inital geometry file: a 136 line input string
#   Ligand name: (2E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(naphthalen-1-yl)prop-2-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)[C@H](CNC(=O)\C=C\c1cccc2ccccc12)Cc3ccc(O)cc3
#
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
 8RI  8RI  "(2E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(naphthalen-1-yl)prop-2-enamide"
  ligand  54  28  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8RI
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
 8RI  C01  C  C     0   0.564  100.4594  139.6548  127.9257
 8RI  C02  C  C1    0  -0.400  100.4124  138.7939  129.1341
 8RI  C03  C  C1    0  -0.254  100.1761  139.3156  130.3397
 8RI  C04  C  CR6   0   0.101  100.1360  138.5624  131.5941
 8RI  C05  C  CR16  0  -0.327  100.9386  137.4570  131.7740
 8RI  C06  C  CR16  0  -0.242  100.9308  136.7287  132.9758
 8RI  C07  C  CR16  0  -0.321  100.1207  137.1136  134.0077
 8RI  C08  C  CR66  0   0.114   99.2808  138.2426  133.8760
 8RI  C09  C  CR16  0  -0.305   98.4356  138.6462  134.9366
 8RI  C10  C  CR16  0  -0.258   97.6149  139.7314  134.8058
 8RI  C11  C  CR16  0  -0.246   97.5993  140.4564  133.5980
 8RI  C12  C  CR16  0  -0.332   98.4048  140.0882  132.5543
 8RI  C13  C  CR66  0   0.098   99.2784  138.9788  132.6600
 8RI  C14  C  CH2   0  -0.253  100.7313  139.5996  125.4844
 8RI  C15  C  CH1   0  -0.110  101.4919  138.6995  124.5095
 8RI  C18  C  CH2   0  -0.540  101.4259  139.2713  123.0806
 8RI  C19  C  CR6   0   0.118  102.0928  140.6125  122.9549
 8RI  C20  C  CR16  0  -0.290  103.4803  140.7227  122.9209
 8RI  C21  C  CR16  0  -0.367  104.1097  141.9560  122.8342
 8RI  C22  C  CR6   0   0.336  103.3510  143.1229  122.7788
 8RI  C23  C  CR16  0  -0.322  101.9621  143.0323  122.8087
 8RI  C24  C  CR16  0  -0.299  101.3519  141.7908  122.8952
 8RI  N01  N  NH1   0  -0.659  100.6972  138.9862  126.7874
 8RI  N02  N  NT    0  -0.419  101.0433  137.3195  124.6366
 8RI  O01  O  O     0  -0.501  100.2937  140.8697  127.9679
 8RI  O02  O  OH1   0  -0.632  103.9017  144.3523  122.6926
 8RI  H1   H  H     0   0.266  100.5572  137.7266  129.0029
 8RI  H2   H  H     0   0.263  100.0041  140.3851  130.3963
 8RI  H3   H  HCR6  0   0.258  101.6146  137.1537  130.9846
 8RI  H4   H  HCR6  0   0.260  101.5796  135.8691  133.0806
 8RI  H5   H  HCR6  0   0.259  100.1153  136.5611  134.9396
 8RI  H6   H  HCR6  0   0.257   98.4495  138.0756  135.8575
 8RI  H7   H  HCR6  0   0.258   96.9725  140.0325  135.6229
 8RI  H8   H  HCR6  0   0.260   96.9419  141.3098  133.4935
 8RI  H9   H  HCR6  0   0.249   98.3577  140.6558  131.6351
 8RI  H10  H  HCH2  0   0.256  101.2323  140.5656  125.5427
 8RI  H11  H  HCH2  0   0.229   99.7168  139.7970  125.1171
 8RI  H12  H  HCH1  0   0.246  102.5422  138.7044  124.8230
 8RI  H13  H  HCH3  0   0.240   98.9930  137.7698  124.5261
 8RI  H14  H  HCH3  0   0.205   99.6430  137.0858  123.0307
 8RI  H15  H  HCH3  0   0.239   99.3954  136.0619  124.4459
 8RI  H16  H  HCH3  0   0.234  102.9751  136.5220  124.6141
 8RI  H17  H  HCH3  0   0.234  101.6767  135.3469  124.4197
 8RI  H18  H  HCH3  0   0.199  102.1415  136.3700  123.0595
 8RI  H19  H  HCH2  0   0.247  100.3822  139.3528  122.7658
 8RI  H20  H  HCH2  0   0.256  101.9033  138.5620  122.3990
 8RI  H21  H  HCR6  0   0.248  104.0899  139.8266  122.9572
 8RI  H22  H  HCR6  0   0.265  105.1927  142.0078  122.8046
 8RI  H23  H  HCR6  0   0.257  101.3629  143.9334  122.7609
 8RI  H24  H  HCR6  0   0.246  100.2692  141.7397  122.9154
 8RI  H25  H  HNH1  0   0.396  100.7751  137.9782  126.7917
 8RI  H27  H  HOH1  0   0.471  104.8629  144.2881  122.6693
 8RI  C16  C  CH3   0  -0.534   99.7133  137.0555  124.1267
 8RI  C17  C  CH3   0  -0.517  102.0027  136.3528  124.1500

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
 8RI  C23  C24  aromatic  1.386  0.020  1.386
 8RI  C23  C22  aromatic  1.392  0.020  1.392
 8RI  O02  C22  single    1.350  0.020  1.350
 8RI  C24  C19  aromatic  1.393  0.020  1.393
 8RI  C22  C21  aromatic  1.393  0.020  1.393
 8RI  C21  C20  aromatic  1.387  0.020  1.387
 8RI  C19  C20  aromatic  1.392  0.020  1.392
 8RI  C19  C18  single    1.503  0.020  1.503
 8RI  C18  C15  single    1.540  0.020  1.540
 8RI  C16  N02  single    1.449  0.020  1.449
 8RI  C17  N02  single    1.446  0.020  1.446
 8RI  C15  N02  single    1.457  0.020  1.457
 8RI  C15  C14  single    1.529  0.020  1.529
 8RI  C14  N01  single    1.441  0.020  1.441
 8RI  N01  C01  single    1.341  0.020  1.341
 8RI  O01  C01  double    1.227  0.020  1.227
 8RI  C01  C02  single    1.485  0.020  1.485
 8RI  C02  C03  double    1.335  0.020  1.335
 8RI  C03  C04  single    1.464  0.020  1.464
 8RI  C04  C05  aromatic  1.378  0.020  1.378
 8RI  C04  C13  aromatic  1.430  0.020  1.430
 8RI  C05  C06  aromatic  1.405  0.020  1.405
 8RI  C06  C07  aromatic  1.367  0.020  1.367
 8RI  C13  C12  aromatic  1.416  0.020  1.416
 8RI  C13  C08  aromatic  1.421  0.020  1.421
 8RI  C12  C11  aromatic  1.369  0.020  1.369
 8RI  C07  C08  aromatic  1.413  0.020  1.413
 8RI  C08  C09  aromatic  1.415  0.020  1.415
 8RI  C11  C10  aromatic  1.409  0.020  1.409
 8RI  C09  C10  aromatic  1.367  0.020  1.367
 8RI  C02  H1   single    0.930  0.020  1.080
 8RI  C03  H2   single    0.930  0.020  1.080
 8RI  C05  H3   single    0.930  0.020  1.080
 8RI  C06  H4   single    0.930  0.020  1.080
 8RI  C07  H5   single    0.930  0.020  1.080
 8RI  C09  H6   single    0.930  0.020  1.080
 8RI  C10  H7   single    0.930  0.020  1.080
 8RI  C11  H8   single    0.930  0.020  1.080
 8RI  C12  H9   single    0.930  0.020  1.080
 8RI  C14  H10  single    0.970  0.020  1.090
 8RI  C14  H11  single    0.970  0.020  1.090
 8RI  C15  H12  single    0.970  0.020  1.090
 8RI  C16  H13  single    0.970  0.020  1.090
 8RI  C16  H14  single    0.970  0.020  1.090
 8RI  C16  H15  single    0.970  0.020  1.090
 8RI  C17  H16  single    0.970  0.020  1.090
 8RI  C17  H17  single    0.970  0.020  1.090
 8RI  C17  H18  single    0.970  0.020  1.090
 8RI  C18  H19  single    0.970  0.020  1.090
 8RI  C18  H20  single    0.970  0.020  1.090
 8RI  C20  H21  single    0.930  0.020  1.080
 8RI  C21  H22  single    0.930  0.020  1.080
 8RI  C23  H23  single    0.930  0.020  1.080
 8RI  C24  H24  single    0.930  0.020  1.080
 8RI  N01  H25  single    0.860  0.020  1.020
 8RI  O02  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
 8RI  O01  C01  N01  123.14  3.000
 8RI  O01  C01  C02  122.82  3.000
 8RI  N01  C01  C02  114.04  3.000
 8RI  H1   C02  C03  121.15  3.000
 8RI  H1   C02  C01  117.89  3.000
 8RI  C03  C02  C01  120.95  3.000
 8RI  H2   C03  C04  117.28  3.000
 8RI  H2   C03  C02  117.42  3.000
 8RI  C04  C03  C02  125.29  3.000
 8RI  C13  C04  C05  119.05  3.000
 8RI  C13  C04  C03  120.35  3.000
 8RI  C05  C04  C03  120.59  3.000
 8RI  H3   C05  C06  118.81  3.000
 8RI  H3   C05  C04  119.55  3.000
 8RI  C06  C05  C04  121.62  3.000
 8RI  H4   C06  C07  120.38  3.000
 8RI  H4   C06  C05  119.42  3.000
 8RI  C07  C06  C05  120.19  3.000
 8RI  H5   C07  C08  118.98  3.000
 8RI  H5   C07  C06  120.57  3.000
 8RI  C08  C07  C06  120.44  3.000
 8RI  C13  C08  C09  119.51  3.000
 8RI  C09  C08  C07  120.86  3.000
 8RI  C13  C08  C07  119.63  3.000
 8RI  H6   C09  C10  120.47  3.000
 8RI  H6   C09  C08  118.64  3.000
 8RI  C10  C09  C08  120.89  3.000
 8RI  H7   C10  C11  119.84  3.000
 8RI  H7   C10  C09  120.34  3.000
 8RI  C11  C10  C09  119.82  3.000
 8RI  H8   C11  C12  119.73  3.000
 8RI  H8   C11  C10  119.69  3.000
 8RI  C12  C11  C10  120.58  3.000
 8RI  H9   C12  C13  120.10  3.000
 8RI  H9   C12  C11  118.77  3.000
 8RI  C13  C12  C11  121.12  3.000
 8RI  C12  C13  C08  118.08  3.000
 8RI  C08  C13  C04  119.07  3.000
 8RI  C12  C13  C04  122.85  3.000
 8RI  H11  C14  H10  106.47  3.000
 8RI  H11  C14  N01  110.96  3.000
 8RI  H10  C14  N01  109.87  3.000
 8RI  H11  C14  C15  110.64  3.000
 8RI  H10  C14  C15  109.10  3.000
 8RI  N01  C14  C15  109.74  3.000
 8RI  H12  C15  N02  105.93  3.000
 8RI  H12  C15  C18  107.74  3.000
 8RI  N02  C15  C18  114.80  3.000
 8RI  H12  C15  C14  106.95  3.000
 8RI  N02  C15  C14  110.41  3.000
 8RI  C18  C15  C14  110.58  3.000
 8RI  H20  C18  H19  106.60  3.000
 8RI  H20  C18  C19  109.45  3.000
 8RI  H19  C18  C19  109.44  3.000
 8RI  H20  C18  C15  108.59  3.000
 8RI  H19  C18  C15  109.61  3.000
 8RI  C19  C18  C15  112.94  3.000
 8RI  C24  C19  C20  117.52  3.000
 8RI  C20  C19  C18  120.98  3.000
 8RI  C24  C19  C18  121.49  3.000
 8RI  H21  C20  C21  118.79  3.000
 8RI  H21  C20  C19  119.61  3.000
 8RI  C21  C20  C19  121.60  3.000
 8RI  H22  C21  C22  120.18  3.000
 8RI  H22  C21  C20  119.81  3.000
 8RI  C22  C21  C20  120.00  3.000
 8RI  O02  C22  C23  117.89  3.000
 8RI  O02  C22  C21  122.90  3.000
 8RI  C23  C22  C21  119.21  3.000
 8RI  H23  C23  C24  120.29  3.000
 8RI  H23  C23  C22  119.79  3.000
 8RI  C24  C23  C22  119.92  3.000
 8RI  H24  C24  C23  118.88  3.000
 8RI  H24  C24  C19  119.37  3.000
 8RI  C23  C24  C19  121.75  3.000
 8RI  H25  N01  C14  115.24  3.000
 8RI  H25  N01  C01  120.47  3.000
 8RI  C14  N01  C01  124.03  3.000
 8RI  C17  N02  C16  111.64  3.000
 8RI  C17  N02  C15  113.56  3.000
 8RI  C16  N02  C15  115.13  3.000
 8RI  H27  O02  C22  110.36  3.000
 8RI  H15  C16  H14  107.36  3.000
 8RI  H15  C16  H13  107.28  3.000
 8RI  H14  C16  H13  107.76  3.000
 8RI  H15  C16  N02  109.30  3.000
 8RI  H14  C16  N02  113.88  3.000
 8RI  H13  C16  N02  110.99  3.000
 8RI  H18  C17  H17  107.29  3.000
 8RI  H18  C17  H16  107.88  3.000
 8RI  H17  C17  H16  107.71  3.000
 8RI  H18  C17  N02  114.02  3.000
 8RI  H17  C17  N02  109.56  3.000
 8RI  H16  C17  N02  110.15  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
 8RI  CONST_01  C07  C06  C05  C04     0.00   0.0  0
 8RI  CONST_02  C11  C12  C13  C04   180.00   0.0  0
 8RI  CONST_03  C07  C08  C13  C04     0.00   0.0  0
 8RI  CONST_04  C09  C08  C13  C04   180.00   0.0  0
 8RI  CONST_05  C12  C13  C04  C05   180.00   0.0  0
 8RI  CONST_06  C08  C13  C04  C05     0.00   0.0  0
 8RI  CONST_07  C08  C07  C06  C05     0.00   0.0  0
 8RI  CONST_08  C13  C04  C05  C06     0.00   0.0  0
 8RI  CONST_09  C13  C08  C07  C06     0.00   0.0  0
 8RI  CONST_10  C09  C08  C07  C06   180.00   0.0  0
 8RI  CONST_11  C12  C13  C08  C07   180.00   0.0  0
 8RI  CONST_12  C10  C09  C08  C07   180.00   0.0  0
 8RI  CONST_13  C11  C12  C13  C08     0.00   0.0  0
 8RI  CONST_14  C11  C10  C09  C08     0.00   0.0  0
 8RI  CONST_15  C12  C13  C08  C09     0.00   0.0  0
 8RI  CONST_16  C12  C11  C10  C09     0.00   0.0  0
 8RI  CONST_17  C13  C12  C11  C10     0.00   0.0  0
 8RI  CONST_18  C13  C08  C09  C10     0.00   0.0  0
 8RI  CONST_19  C22  C23  C24  C19     0.00   0.0  0
 8RI  CONST_20  C22  C21  C20  C19     0.00   0.0  0
 8RI  CONST_21  C23  C22  C21  C20     0.00   0.0  0
 8RI  CONST_22  C23  C24  C19  C20     0.00   0.0  0
 8RI  CONST_23  C24  C23  C22  C21     0.00   0.0  0
 8RI  CONST_24  C24  C19  C20  C21     0.00   0.0  0
 8RI  CONST_25  C06  C05  C04  C03   180.00   0.0  0
 8RI  CONST_26  C12  C13  C04  C03     0.00   0.0  0
 8RI  CONST_27  C08  C13  C04  C03   180.00   0.0  0
 8RI  CONST_28  C23  C24  C19  C18   180.00   0.0  0
 8RI  CONST_29  C21  C20  C19  C18   180.00   0.0  0
 8RI  CONST_30  O02  C22  C21  C20   180.00   0.0  0
 8RI  CONST_31  O02  C22  C23  C24   180.00   0.0  0
 8RI  CONST_32  H4   C06  C05  C04   180.00   0.0  0
 8RI  CONST_33  H9   C12  C13  C04     0.00   0.0  0
 8RI  CONST_34  H5   C07  C06  C05   180.00   0.0  0
 8RI  CONST_35  H3   C05  C06  C07   180.00   0.0  0
 8RI  CONST_36  H6   C09  C08  C07     0.00   0.0  0
 8RI  CONST_37  H9   C12  C13  C08   180.00   0.0  0
 8RI  CONST_38  H4   C06  C07  C08   180.00   0.0  0
 8RI  CONST_39  H7   C10  C09  C08   180.00   0.0  0
 8RI  CONST_40  H5   C07  C08  C09     0.00   0.0  0
 8RI  CONST_41  H8   C11  C10  C09   180.00   0.0  0
 8RI  CONST_42  H9   C12  C11  C10   180.00   0.0  0
 8RI  CONST_43  H6   C09  C10  C11   180.00   0.0  0
 8RI  CONST_44  H7   C10  C11  C12   180.00   0.0  0
 8RI  CONST_45  H3   C05  C04  C13   180.00   0.0  0
 8RI  CONST_46  H8   C11  C12  C13   180.00   0.0  0
 8RI  CONST_47  H5   C07  C08  C13   180.00   0.0  0
 8RI  CONST_48  H6   C09  C08  C13   180.00   0.0  0
 8RI  CONST_49  H23  C23  C24  C19   180.00   0.0  0
 8RI  CONST_50  H22  C21  C20  C19   180.00   0.0  0
 8RI  CONST_51  H24  C24  C19  C20   180.00   0.0  0
 8RI  CONST_52  H23  C23  C22  C21   180.00   0.0  0
 8RI  CONST_53  H24  C24  C23  C22   180.00   0.0  0
 8RI  CONST_54  H21  C20  C21  C22   180.00   0.0  0
 8RI  CONST_55  H22  C21  C22  C23   180.00   0.0  0
 8RI  CONST_56  H21  C20  C19  C24   180.00   0.0  0
 8RI  CONST_57  C14  N01  C01  C02   180.00   0.0  0
 8RI  CONST_58  O01  C01  N01  C14     0.00   0.0  0
 8RI  CONST_59  H25  N01  C01  C02     0.00   0.0  0
 8RI  CONST_60  H25  N01  C01  O01   180.00   0.0  0
 8RI  Var_01    C05  C04  C03  C02    32.47  30.0  2
 8RI  Var_02    C13  C04  C03  C02  -148.62  30.0  2
 8RI  Var_03    C24  C19  C18  C15  -102.72  30.0  2
 8RI  Var_04    C20  C19  C18  C15    75.98  30.0  2
 8RI  Var_05    H2   C03  C04  C05  -147.23  30.0  2
 8RI  Var_06    H2   C03  C04  C13    31.68  30.0  2
 8RI  Var_07    H19  C18  C19  C20  -161.61  30.0  2
 8RI  Var_08    H20  C18  C19  C20   -45.12  30.0  2
 8RI  Var_09    H19  C18  C19  C24    19.69  30.0  2
 8RI  Var_10    H20  C18  C19  C24   136.18  30.0  2
 8RI  Var_11    C04  C03  C02  C01  -178.68   0.0  2
 8RI  Var_12    H1   C02  C03  C04     2.51   0.0  2
 8RI  Var_13    C15  C14  N01  C01   160.09  30.0  2
 8RI  Var_14    N01  C01  C02  C03  -179.57  30.0  1
 8RI  Var_15    O01  C01  C02  C03     0.37  30.0  1
 8RI  Var_16    H2   C03  C02  C01     1.02   0.0  2
 8RI  Var_17    H10  C14  N01  C01    40.14  30.0  2
 8RI  Var_18    H11  C14  N01  C01   -77.34  30.0  2
 8RI  Var_19    H13  C16  N02  C15   -50.52  30.0  3
 8RI  Var_20    H14  C16  N02  C15    71.30  30.0  3
 8RI  Var_21    H15  C16  N02  C15  -168.65  30.0  3
 8RI  Var_22    H16  C17  N02  C15    52.64  30.0  3
 8RI  Var_23    H17  C17  N02  C15   170.96  30.0  3
 8RI  Var_24    H18  C17  N02  C15   -68.79  30.0  3
 8RI  Var_25    H25  N01  C14  C15   -25.81  30.0  3
 8RI  Var_26    H16  C17  N02  C16  -175.18  30.0  3
 8RI  Var_27    H17  C17  N02  C16   -56.87  30.0  3
 8RI  Var_28    H18  C17  N02  C16    63.38  30.0  3
 8RI  Var_29    H13  C16  N02  C17   178.11  30.0  3
 8RI  Var_30    H14  C16  N02  C17   -60.07  30.0  3
 8RI  Var_31    H15  C16  N02  C17    59.98  30.0  3
 8RI  Var_32    H1   C02  C01  N01    -0.72  30.0  2
 8RI  Var_33    H1   C02  C01  O01   179.22  30.0  2
 8RI  Var_34    H2   C03  C02  H1   -177.79   0.0  2

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
 8RI  chir_01  C15  C18  N02  C14  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
 8RI  plan-1  C18  0.020
 8RI  plan-1  C19  0.020
 8RI  plan-1  C20  0.020
 8RI  plan-1  C21  0.020
 8RI  plan-1  C22  0.020
 8RI  plan-1  C23  0.020
 8RI  plan-1  C24  0.020
 8RI  plan-1  O02  0.020
 8RI  plan-1  H21  0.020
 8RI  plan-1  H22  0.020
 8RI  plan-1  H23  0.020
 8RI  plan-1  H24  0.020
 8RI  plan-2  C03  0.020
 8RI  plan-2  C04  0.020
 8RI  plan-2  C05  0.020
 8RI  plan-2  C06  0.020
 8RI  plan-2  C07  0.020
 8RI  plan-2  C08  0.020
 8RI  plan-2  C09  0.020
 8RI  plan-2  C10  0.020
 8RI  plan-2  C11  0.020
 8RI  plan-2  C12  0.020
 8RI  plan-2  C13  0.020
 8RI  plan-2  H3   0.020
 8RI  plan-2  H4   0.020
 8RI  plan-2  H5   0.020
 8RI  plan-2  H6   0.020
 8RI  plan-2  H7   0.020
 8RI  plan-2  H8   0.020
 8RI  plan-2  H9   0.020
 8RI  plan-3  C01  0.020
 8RI  plan-3  C02  0.020
 8RI  plan-3  C14  0.020
 8RI  plan-3  N01  0.020
 8RI  plan-3  O01  0.020
 8RI  plan-3  H25  0.020
 8RI  plan-4  C01  0.020
 8RI  plan-4  C02  0.020
 8RI  plan-4  C03  0.020
 8RI  plan-4  C04  0.020
 8RI  plan-4  H1   0.020
 8RI  plan-4  H2   0.020

