# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Sep 20 16:02:08 2022
#   Inital geometry file: a 138 line input string
#   Ligand name: 2-[[1-methoxy-4-oxidanyl-7-(4-phenylphenoxy)isoquinolin-3-yl]carbonylamino]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccc(cc3)c4ccccc4)cc12
#
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
 9II  9II  "2-[[1-methoxy-4-oxidanyl-7-(4-phenylphenoxy)isoquinolin-3-yl]carbonylamino]ethanoic acid"  ligand  53  33  .  2022-09-16  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9II
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
 9II  C16  C  CR16  0  -0.298  -10.1535  -28.7041   2.6064
 9II  C12  C  CH2   0  -0.424  -13.1498  -38.1255  -2.9051
 9II  C11  C  C     0   0.622  -11.5809  -37.1180  -1.3714
 9II  C10  C  CR6   0  -0.098  -11.3322  -36.0564  -0.3825
 9II  C15  C  CR16  0  -0.306   -9.7872  -30.0384   2.6735
 9II  C14  C  CR6   0   0.334   -9.8175  -30.6915   3.8993
 9II  C13  C  C     0   0.533  -12.4461  -37.9082  -4.2299
 9II  C6   C  CR16  0  -0.308   -8.5472  -33.7819   2.8164
 9II  C9   C  CR6   0   0.310  -10.1051  -35.9722   0.2331
 9II  C1   C  CH3   0  -0.416  -14.4193  -33.5874   0.3481
 9II  C2   C  CR6   0   0.467  -12.1974  -34.2583   0.7505
 9II  C7   C  CR16  0  -0.278   -8.6934  -34.7826   1.8927
 9II  C3   C  CR66  0  -0.029  -10.9697  -34.0545   1.4727
 9II  C4   C  CR16  0  -0.372  -10.8144  -33.0362   2.4247
 9II  C5   C  CR6   0   0.366   -9.6132  -32.9092   3.0827
 9II  C8   C  CR66  0   0.096   -9.9072  -34.9384   1.1996
 9II  N1   N  N     0  -0.500  -12.3529  -35.1983  -0.1126
 9II  O1   O  O     0  -0.531  -10.7054  -37.9493  -1.6543
 9II  N2   N  NH1   0  -0.641  -12.7938  -37.1451  -1.9274
 9II  O2   O  OH1   0  -0.590  -12.6224  -38.9544  -5.0258
 9II  O3   O  O     0  -0.424  -11.8323  -36.9205  -4.5306
 9II  O4   O  OH1   0  -0.617   -9.0942  -36.7980  -0.0147
 9II  O5   O  O2    0  -0.503   -9.4037  -31.9842   4.0570
 9II  C17  C  CR6   0   0.077  -10.5429  -27.9952   3.7435
 9II  C18  C  CR16  0  -0.301  -10.5618  -28.6755   4.9614
 9II  C19  C  CR16  0  -0.314  -10.2096  -30.0123   5.0441
 9II  C20  C  CR6   0   0.089  -10.9091  -26.5676   3.6617
 9II  C21  C  CR16  0  -0.308  -11.6459  -26.0766   2.5821
 9II  C22  C  CR16  0  -0.238  -11.9803  -24.7326   2.5023
 9II  C23  C  CR16  0  -0.266  -11.5861  -23.8523   3.5013
 9II  C24  C  CR16  0  -0.237  -10.8546  -24.3287   4.5813
 9II  C25  C  CR16  0  -0.309  -10.5187  -25.6723   4.6597
 9II  H1   H  HCR6  0   0.261  -10.1031  -28.2019   1.6484
 9II  H2   H  HCH2  0   0.316  -14.2264  -38.0696  -3.0753
 9II  H3   H  HCH2  0   0.289  -12.9437  -39.1366  -2.5474
 9II  H4   H  HCR6  0   0.283   -9.4641  -30.5496   1.7756
 9II  H5   H  HCR6  0   0.281   -7.6134  -33.6591   3.3497
 9II  H6   H  HCH3  0   0.250  -15.0772  -32.8027   0.7114
 9II  H7   H  HCH3  0   0.231  -14.2997  -33.4892  -0.7318
 9II  H8   H  HCH3  0   0.231  -14.8618  -34.5608   0.5644
 9II  H9   H  HCR6  0   0.272   -7.8662  -35.4496   1.6945
 9II  H10  H  HCR6  0   0.289  -11.6342  -32.3646   2.6423
 9II  H11  H  HNH1  0   0.416  -13.4468  -36.4177  -1.6800
 9II  H12  H  HOH1  0   0.482  -12.2011  -38.7978  -5.8847
 9II  H13  H  HOH1  0   0.479   -9.4203  -37.4449  -0.6894
 9II  H14  H  HCR6  0   0.259  -10.8790  -28.1644   5.8616
 9II  H15  H  HCR6  0   0.271  -10.2376  -30.5280   5.9956
 9II  H16  H  HCR6  0   0.252  -11.9795  -26.7525   1.8043
 9II  H17  H  HCR6  0   0.255  -12.5570  -24.3743   1.6593
 9II  H18  H  HCR6  0   0.255  -11.8473  -22.8038   3.4392
 9II  H19  H  HCR6  0   0.255  -10.5361  -23.6510   5.3628
 9II  H20  H  HCR6  0   0.252   -9.9281  -26.0221   5.4978
 9II  O6   O  O2    0  -0.463  -13.1867  -33.4105   1.0300

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
 9II  O3   C13  double    1.201  0.020  1.201
 9II  O2   C13  single    1.326  0.020  1.326
 9II  C13  C12  single    1.516  0.020  1.516
 9II  C12  N2   single    1.430  0.020  1.430
 9II  N2   C11  single    1.334  0.020  1.334
 9II  O1   C11  double    1.240  0.020  1.240
 9II  C11  C10  single    1.472  0.020  1.472
 9II  C10  N1   aromatic  1.361  0.020  1.361
 9II  C10  C9   aromatic  1.375  0.020  1.375
 9II  N1   C2   aromatic  1.285  0.020  1.285
 9II  C1   O6   single    1.420  0.020  1.420
 9II  O4   C9   single    1.329  0.020  1.329
 9II  C9   C8   aromatic  1.429  0.020  1.429
 9II  C2   O6   single    1.333  0.020  1.333
 9II  C2   C3   aromatic  1.439  0.020  1.439
 9II  C8   C3   aromatic  1.409  0.020  1.409
 9II  C8   C7   aromatic  1.406  0.020  1.406
 9II  C3   C4   aromatic  1.403  0.020  1.403
 9II  C7   C6   aromatic  1.370  0.020  1.370
 9II  C4   C5   aromatic  1.376  0.020  1.376
 9II  C15  C16  aromatic  1.385  0.020  1.385
 9II  C15  C14  aromatic  1.389  0.020  1.389
 9II  C6   C5   aromatic  1.403  0.020  1.403
 9II  C16  C17  aromatic  1.395  0.020  1.395
 9II  C5   O5   single    1.360  0.020  1.360
 9II  C21  C22  aromatic  1.387  0.020  1.387
 9II  C21  C20  aromatic  1.396  0.020  1.396
 9II  C22  C23  aromatic  1.389  0.020  1.389
 9II  C14  O5   single    1.366  0.020  1.366
 9II  C14  C19  aromatic  1.388  0.020  1.388
 9II  C17  C20  single    1.476  0.020  1.476
 9II  C17  C18  aromatic  1.395  0.020  1.395
 9II  C20  C25  aromatic  1.396  0.020  1.396
 9II  C23  C24  aromatic  1.389  0.020  1.389
 9II  C19  C18  aromatic  1.385  0.020  1.385
 9II  C25  C24  aromatic  1.387  0.020  1.387
 9II  C16  H1   single    0.930  0.020  1.080
 9II  C12  H2   single    0.970  0.020  1.090
 9II  C12  H3   single    0.970  0.020  1.090
 9II  C15  H4   single    0.930  0.020  1.080
 9II  C6   H5   single    0.930  0.020  1.080
 9II  C1   H6   single    0.970  0.020  1.090
 9II  C1   H7   single    0.970  0.020  1.090
 9II  C1   H8   single    0.970  0.020  1.090
 9II  C7   H9   single    0.930  0.020  1.080
 9II  C4   H10  single    0.930  0.020  1.080
 9II  N2   H11  single    0.860  0.020  1.020
 9II  O2   H12  single    0.850  0.020  0.980
 9II  O4   H13  single    0.850  0.020  0.980
 9II  C18  H14  single    0.930  0.020  1.080
 9II  C19  H15  single    0.930  0.020  1.080
 9II  C21  H16  single    0.930  0.020  1.080
 9II  C22  H17  single    0.930  0.020  1.080
 9II  C23  H18  single    0.930  0.020  1.080
 9II  C24  H19  single    0.930  0.020  1.080
 9II  C25  H20  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
 9II  H1   C16  C17  119.89  3.000
 9II  H1   C16  C15  118.50  3.000
 9II  C17  C16  C15  121.58  3.000
 9II  H3   C12  H2   106.54  3.000
 9II  H3   C12  N2   111.34  3.000
 9II  H2   C12  N2   108.49  3.000
 9II  H3   C12  C13  109.35  3.000
 9II  H2   C12  C13  108.32  3.000
 9II  N2   C12  C13  112.57  3.000
 9II  N2   C11  O1   122.21  3.000
 9II  O1   C11  C10  121.16  3.000
 9II  N2   C11  C10  116.62  3.000
 9II  N1   C10  C9   122.81  3.000
 9II  C9   C10  C11  119.71  3.000
 9II  N1   C10  C11  117.48  3.000
 9II  H4   C15  C14  121.09  3.000
 9II  H4   C15  C16  119.58  3.000
 9II  C14  C15  C16  119.32  3.000
 9II  C19  C14  O5   116.96  3.000
 9II  C19  C14  C15  120.27  3.000
 9II  O5   C14  C15  122.68  3.000
 9II  O3   C13  O2   124.50  3.000
 9II  O2   C13  C12  110.47  3.000
 9II  O3   C13  C12  125.02  3.000
 9II  H5   C6   C5   119.43  3.000
 9II  H5   C6   C7   120.48  3.000
 9II  C5   C6   C7   120.09  3.000
 9II  O4   C9   C8   118.06  3.000
 9II  C8   C9   C10  118.07  3.000
 9II  O4   C9   C10  123.86  3.000
 9II  H8   C1   H7   108.72  3.000
 9II  H8   C1   H6   109.42  3.000
 9II  H7   C1   H6   109.41  3.000
 9II  H8   C1   O6   111.60  3.000
 9II  H7   C1   O6   111.66  3.000
 9II  H6   C1   O6   105.96  3.000
 9II  N1   C2   O6   121.08  3.000
 9II  O6   C2   C3   115.98  3.000
 9II  N1   C2   C3   122.94  3.000
 9II  H9   C7   C8   120.11  3.000
 9II  H9   C7   C6   119.52  3.000
 9II  C8   C7   C6   120.36  3.000
 9II  C8   C3   C4   120.24  3.000
 9II  C4   C3   C2   122.54  3.000
 9II  C8   C3   C2   117.21  3.000
 9II  H10  C4   C5   120.54  3.000
 9II  H10  C4   C3   120.22  3.000
 9II  C5   C4   C3   119.24  3.000
 9II  O5   C5   C4   122.70  3.000
 9II  O5   C5   C6   116.23  3.000
 9II  C4   C5   C6   121.01  3.000
 9II  C3   C8   C7   119.06  3.000
 9II  C7   C8   C9   122.21  3.000
 9II  C3   C8   C9   118.72  3.000
 9II  C2   N1   C10  120.25  3.000
 9II  H11  N2   C11  118.14  3.000
 9II  H11  N2   C12  120.08  3.000
 9II  C11  N2   C12  121.68  3.000
 9II  H12  O2   C13  110.27  3.000
 9II  H13  O4   C9   106.42  3.000
 9II  C5   O5   C14  120.95  3.000
 9II  C20  C17  C18  121.11  3.000
 9II  C18  C17  C16  117.87  3.000
 9II  C20  C17  C16  121.02  3.000
 9II  H14  C18  C19  118.72  3.000
 9II  H14  C18  C17  119.97  3.000
 9II  C19  C18  C17  121.29  3.000
 9II  H15  C19  C18  120.38  3.000
 9II  H15  C19  C14  119.95  3.000
 9II  C18  C19  C14  119.67  3.000
 9II  C25  C20  C21  118.34  3.000
 9II  C25  C20  C17  120.74  3.000
 9II  C21  C20  C17  120.92  3.000
 9II  H16  C21  C22  119.28  3.000
 9II  H16  C21  C20  119.89  3.000
 9II  C22  C21  C20  120.82  3.000
 9II  H17  C22  C23  120.11  3.000
 9II  H17  C22  C21  119.60  3.000
 9II  C23  C22  C21  120.29  3.000
 9II  H18  C23  C24  120.27  3.000
 9II  H18  C23  C22  120.29  3.000
 9II  C24  C23  C22  119.44  3.000
 9II  H19  C24  C25  119.63  3.000
 9II  H19  C24  C23  120.11  3.000
 9II  C25  C24  C23  120.25  3.000
 9II  H20  C25  C24  119.24  3.000
 9II  H20  C25  C20  119.89  3.000
 9II  C24  C25  C20  120.86  3.000
 9II  C2   O6   C1   117.68  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
 9II  CONST_01  C19  C14  C15  C16     0.00   0.0  0
 9II  CONST_04  C19  C18  C17  C16     0.00   0.0  0
 9II  CONST_05  C3   C2   N1   C10     0.00   0.0  0
 9II  CONST_06  C3   C8   C9   C10     0.00   0.0  0
 9II  CONST_07  C7   C8   C9   C10   180.00   0.0  0
 9II  CONST_08  C20  C17  C16  C15   180.00   0.0  0
 9II  CONST_09  C18  C17  C16  C15     0.00   0.0  0
 9II  CONST_10  C18  C19  C14  C15     0.00   0.0  0
 9II  CONST_11  C17  C16  C15  C14     0.00   0.0  0
 9II  CONST_12  C17  C18  C19  C14     0.00   0.0  0
 9II  CONST_13  C9   C8   C7   C6    180.00   0.0  0
 9II  CONST_14  C3   C8   C7   C6      0.00   0.0  0
 9II  CONST_15  C3   C4   C5   C6      0.00   0.0  0
 9II  CONST_16  C2   N1   C10  C9      0.00   0.0  0
 9II  CONST_17  C2   C3   C8   C9      0.00   0.0  0
 9II  CONST_18  C4   C3   C8   C9    180.00   0.0  0
 9II  CONST_19  C7   C8   C3   C2    180.00   0.0  0
 9II  CONST_20  C5   C4   C3   C2    180.00   0.0  0
 9II  CONST_21  C4   C3   C8   C7      0.00   0.0  0
 9II  CONST_22  C4   C5   C6   C7      0.00   0.0  0
 9II  CONST_23  N1   C2   C3   C4    180.00   0.0  0
 9II  CONST_24  C8   C3   C4   C5      0.00   0.0  0
 9II  CONST_25  C8   C7   C6   C5      0.00   0.0  0
 9II  CONST_26  N1   C10  C9   C8      0.00   0.0  0
 9II  CONST_27  N1   C2   C3   C8      0.00   0.0  0
 9II  CONST_28  C22  C21  C20  C17   180.00   0.0  0
 9II  CONST_29  C24  C25  C20  C17   180.00   0.0  0
 9II  CONST_32  C20  C17  C18  C19   180.00   0.0  0
 9II  CONST_33  C23  C22  C21  C20     0.00   0.0  0
 9II  CONST_34  C23  C24  C25  C20     0.00   0.0  0
 9II  CONST_35  C24  C23  C22  C21     0.00   0.0  0
 9II  CONST_36  C24  C25  C20  C21     0.00   0.0  0
 9II  CONST_37  C25  C20  C21  C22     0.00   0.0  0
 9II  CONST_38  C25  C24  C23  C22     0.00   0.0  0
 9II  CONST_39  O5   C14  C15  C16   180.00   0.0  0
 9II  CONST_40  C2   N1   C10  C11   180.00   0.0  0
 9II  CONST_41  C8   C9   C10  C11   180.00   0.0  0
 9II  CONST_42  O6   C2   N1   C10   180.00   0.0  0
 9II  CONST_43  O4   C9   C8   C7      0.00   0.0  0
 9II  CONST_44  O5   C5   C6   C7    180.00   0.0  0
 9II  CONST_45  O4   C9   C8   C3    180.00   0.0  0
 9II  CONST_46  O5   C5   C4   C3    180.00   0.0  0
 9II  CONST_47  O6   C2   C3   C4      0.00   0.0  0
 9II  CONST_48  C8   C3   C2   O6    180.00   0.0  0
 9II  CONST_49  O4   C9   C10  N1    180.00   0.0  0
 9II  CONST_50  C18  C19  C14  O5    180.00   0.0  0
 9II  CONST_51  H14  C18  C17  C16   180.00   0.0  0
 9II  CONST_52  H15  C19  C14  C15   180.00   0.0  0
 9II  CONST_53  H1   C16  C15  C14   180.00   0.0  0
 9II  CONST_54  H14  C18  C19  C14   180.00   0.0  0
 9II  CONST_55  H10  C4   C5   C6    180.00   0.0  0
 9II  CONST_56  H9   C7   C8   C9      0.00   0.0  0
 9II  CONST_57  H10  C4   C3   C2      0.00   0.0  0
 9II  CONST_58  H9   C7   C8   C3    180.00   0.0  0
 9II  CONST_59  H5   C6   C5   C4    180.00   0.0  0
 9II  CONST_60  H9   C7   C6   C5    180.00   0.0  0
 9II  CONST_61  H10  C4   C3   C8    180.00   0.0  0
 9II  CONST_62  H5   C6   C7   C8    180.00   0.0  0
 9II  CONST_63  H4   C15  C16  C17   180.00   0.0  0
 9II  CONST_64  H16  C21  C20  C17     0.00   0.0  0
 9II  CONST_65  H20  C25  C20  C17     0.00   0.0  0
 9II  CONST_66  H15  C19  C18  C17   180.00   0.0  0
 9II  CONST_67  H1   C16  C17  C18   180.00   0.0  0
 9II  CONST_68  H4   C15  C14  C19   180.00   0.0  0
 9II  CONST_69  H17  C22  C21  C20   180.00   0.0  0
 9II  CONST_70  H1   C16  C17  C20     0.00   0.0  0
 9II  CONST_71  H14  C18  C17  C20     0.00   0.0  0
 9II  CONST_72  H19  C24  C25  C20   180.00   0.0  0
 9II  CONST_73  H18  C23  C22  C21   180.00   0.0  0
 9II  CONST_74  H20  C25  C20  C21   180.00   0.0  0
 9II  CONST_75  H19  C24  C23  C22   180.00   0.0  0
 9II  CONST_76  H16  C21  C22  C23   180.00   0.0  0
 9II  CONST_77  H20  C25  C24  C23   180.00   0.0  0
 9II  CONST_78  H17  C22  C23  C24   180.00   0.0  0
 9II  CONST_79  H16  C21  C20  C25   180.00   0.0  0
 9II  CONST_80  H18  C23  C24  C25   180.00   0.0  0
 9II  CONST_81  C10  C11  N2   C12   180.00   0.0  0
 9II  CONST_82  H11  N2   C11  C10     0.00   0.0  0
 9II  CONST_83  O1   C11  N2   C12     0.00   0.0  0
 9II  CONST_84  H11  N2   C11  O1    180.00   0.0  0
 9II  CONST_85  H12  O2   C13  C12   180.00   0.0  0
 9II  CONST_86  H12  O2   C13  O3      0.00   0.0  0
 9II  Var_01    C5   O5   C14  C15   -35.64  30.0  2
 9II  Var_02    C4   C5   O5   C14   -45.03  30.0  2
 9II  Var_03    C6   C5   O5   C14   137.73  30.0  2
 9II  Var_04    C19  C14  O5   C5    147.88  30.0  2
 9II  Var_05    N2   C11  C10  C9    179.79  30.0  2
 9II  Var_06    O1   C11  C10  C9      0.60  30.0  2
 9II  Var_07    N1   C2   O6   C1      0.40  30.0  1
 9II  Var_08    C3   C2   O6   C1   -179.36  30.0  1
 9II  Var_09    N2   C11  C10  N1      0.28  30.0  2
 9II  Var_10    O1   C11  C10  N1   -178.91  30.0  2
 9II  Var_11    H6   C1   O6   C2   -179.72  30.0  3
 9II  Var_12    H7   C1   O6   C2    -60.66  30.0  3
 9II  Var_13    H8   C1   O6   C2     61.26  30.0  3
 9II  Var_14    C13  C12  N2   C11   -70.50  30.0  1
 9II  Var_15    O3   C13  C12  N2    -11.78  30.0  1
 9II  Var_16    O2   C13  C12  N2    169.35  30.0  1
 9II  Var_17    H2   C12  N2   C11   169.63  30.0  1
 9II  Var_18    H3   C12  N2   C11    52.70  30.0  1
 9II  Var_19    H11  N2   C12  C13   105.93  30.0  3
 9II  Var_20    H2   C12  C13  O2    -70.68  30.0  3
 9II  Var_21    H3   C12  C13  O2     45.04  30.0  3
 9II  Var_22    H2   C12  C13  O3    108.18  30.0  3
 9II  Var_23    H3   C12  C13  O3   -136.09  30.0  3

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
 9II  plan-1  C16  0.020
 9II  plan-1  C15  0.020
 9II  plan-1  C14  0.020
 9II  plan-1  O5   0.020
 9II  plan-1  C17  0.020
 9II  plan-1  C18  0.020
 9II  plan-1  C19  0.020
 9II  plan-1  C20  0.020
 9II  plan-1  H1   0.020
 9II  plan-1  H4   0.020
 9II  plan-1  H14  0.020
 9II  plan-1  H15  0.020
 9II  plan-2  C17  0.020
 9II  plan-2  C20  0.020
 9II  plan-2  C21  0.020
 9II  plan-2  C22  0.020
 9II  plan-2  C23  0.020
 9II  plan-2  C24  0.020
 9II  plan-2  C25  0.020
 9II  plan-2  H16  0.020
 9II  plan-2  H17  0.020
 9II  plan-2  H18  0.020
 9II  plan-2  H19  0.020
 9II  plan-2  H20  0.020
 9II  plan-3  C11  0.020
 9II  plan-3  C10  0.020
 9II  plan-3  C6   0.020
 9II  plan-3  C9   0.020
 9II  plan-3  C2   0.020
 9II  plan-3  C7   0.020
 9II  plan-3  C3   0.020
 9II  plan-3  C4   0.020
 9II  plan-3  C5   0.020
 9II  plan-3  C8   0.020
 9II  plan-3  N1   0.020
 9II  plan-3  O4   0.020
 9II  plan-3  O5   0.020
 9II  plan-3  H5   0.020
 9II  plan-3  H9   0.020
 9II  plan-3  H10  0.020
 9II  plan-3  O6   0.020
 9II  plan-4  C12  0.020
 9II  plan-4  C11  0.020
 9II  plan-4  C10  0.020
 9II  plan-4  O1   0.020
 9II  plan-4  N2   0.020
 9II  plan-4  H11  0.020
 9II  plan-5  C12  0.020
 9II  plan-5  C13  0.020
 9II  plan-5  O2   0.020
 9II  plan-5  O3   0.020
 9II  plan-5  H12  0.020

