# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 00:12:34 2022
#   Inital geometry file: a 140 line input string
#   Ligand name: 2-[[1-methoxy-4-oxidanyl-7-(4-phenoxyphenoxy)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(Oc4ccccc4)cc3)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
 9IF  9IF  "2-[[1-methoxy-4-oxidanyl-7-(4-phenoxyphenoxy)isoquinolin-3-yl]carbonylamino]ethanoic acid"  ligand  53  34  .  2022-09-16  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9IF
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
 9IF  C11  C  C      0   0.610  12.3107  37.9863  -0.2449
 9IF  C13  C  C      0   0.402  13.5230  38.9686  -3.0870
 9IF  C14  C  CR6    0   0.278  10.5660  30.4541   3.0463
 9IF  C16  C  CR16   0  -0.329  12.3940  29.3351   4.1151
 9IF  C17  C  CR6    0   0.336  12.4783  28.4633   3.0392
 9IF  C18  C  CR16   0  -0.312  11.5912  28.5706   1.9743
 9IF  C19  C  CR16   0  -0.286  10.6380  29.5762   1.9758
 9IF  C21  C  CR16   0  -0.323  14.6352  28.2150   1.1386
 9IF  C22  C  CR16   0  -0.244  15.4706  27.8792   0.0821
 9IF  C23  C  CR16   0  -0.266  15.8809  26.5667  -0.1102
 9IF  C24  C  CR16   0  -0.246  15.4492  25.5829   0.7696
 9IF  C25  C  CR16   0  -0.329  14.6054  25.9009   1.8237
 9IF  C1   C  CH3    0  -0.414  14.9252  33.9406   0.3759
 9IF  C2   C  CR6    0   0.462  12.7231  34.5840   0.9199
 9IF  O1   O  O      0  -0.549  11.4494  38.8837  -0.3024
 9IF  C3   C  CR66   0  -0.029  11.4546  34.2251   1.4908
 9IF  C4   C  CR16   0  -0.402  11.2050  32.9450   2.0110
 9IF  N1   N  N      0  -0.498  12.9590  35.7401   0.4089
 9IF  C5   C  CR6    0   0.393   9.9643  32.6583   2.5308
 9IF  C6   C  CR16   0  -0.303   8.9547  33.6395   2.5543
 9IF  N2   N  NH1    0  -0.620  13.5444  38.1217  -0.7182
 9IF  C7   C  CR16   0  -0.279   9.1941  34.8882   2.0495
 9IF  C8   C  CR66   0   0.091  10.4507  35.2107   1.4987
 9IF  C9   C  CR6    0   0.303  10.7399  36.4892   0.9320
 9IF  C10  C  CR6    0  -0.109  11.9919  36.6958   0.3983
 9IF  C12  C  CH2    0  -0.449  13.9402  39.1830  -1.6062
 9IF  O2   O  OC    -1  -0.611  13.9357  39.8485  -3.8655
 9IF  C15  C  CR16   0  -0.288  11.4300  30.3322   4.1214
 9IF  C20  C  CR6    0   0.344  14.2025  27.2177   2.0059
 9IF  O3   O  O      0  -0.590  12.8364  37.9687  -3.3499
 9IF  O5   O  O2     0  -0.506   9.6181  31.4510   3.0417
 9IF  O7   O  O2     0  -0.506  13.4202  27.4767   3.0963
 9IF  H1   H  HCR6   0   0.276  13.0816  29.2375   4.9452
 9IF  H2   H  HCR6   0   0.287  11.6398  27.8817   1.1405
 9IF  H3   H  HCR6   0   0.281   9.9506  29.6735   1.1451
 9IF  H6   H  HCR6   0   0.255  16.5337  26.3146  -0.9352
 9IF  H7   H  HCR6   0   0.260  15.7626  24.5560   0.6330
 9IF  H8   H  HCR6   0   0.267  14.2633  25.1340   2.5070
 9IF  H9   H  HCH3   0   0.248  15.5281  33.0434   0.4878
 9IF  H10  H  HCH3   0   0.229  14.8441  34.1927  -0.6826
 9IF  H11  H  HCH3   0   0.229  15.4089  34.7686   0.8965
 9IF  H12  H  HCR6   0   0.287  11.9883  32.2010   1.9889
 9IF  H13  H  HCR6   0   0.280   7.9864  33.3939   2.9714
 9IF  H14  H  HNH1   0   0.399  14.1190  37.2927  -0.6824
 9IF  H15  H  HCR6   0   0.269   8.4056  35.6275   2.0723
 9IF  H16  H  HCH2   0   0.251  15.0254  39.2820  -1.5489
 9IF  H17  H  HCH2   0   0.245  13.5270  40.1293  -1.2528
 9IF  H19  H  HCR6   0   0.281  11.3650  31.0190   4.9556
 9IF  O6   O  O2     0  -0.466  13.6604  33.6346   0.9403
 9IF  H4   H  HCR6   0   0.279  14.3344  29.2455   1.2802
 9IF  O4   O  OH1    0  -0.624   9.7839  37.4133   0.9344
 9IF  H5   H  HCR6   0   0.261  15.8054  28.6572  -0.5918
 9IF  H20  H  HOH1   0   0.476  10.1745  38.2039   0.4722

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
 9IF  O3   C13  deloc     1.241  0.020  1.241
 9IF  O2   C13  deloc     1.245  0.020  1.245
 9IF  C13  C12  single    1.553  0.020  1.553
 9IF  C12  N2   single    1.439  0.020  1.439
 9IF  N2   C11  single    1.328  0.020  1.328
 9IF  O1   C11  double    1.245  0.020  1.245
 9IF  C11  C10  single    1.477  0.020  1.477
 9IF  C10  N1   aromatic  1.360  0.020  1.360
 9IF  C10  C9   aromatic  1.377  0.020  1.377
 9IF  N1   C2   aromatic  1.286  0.020  1.286
 9IF  C24  C23  aromatic  1.389  0.020  1.389
 9IF  C24  C25  aromatic  1.387  0.020  1.387
 9IF  C23  C22  aromatic  1.389  0.020  1.389
 9IF  C1   O6   single    1.418  0.020  1.418
 9IF  O4   C9   single    1.330  0.020  1.330
 9IF  C9   C8   aromatic  1.428  0.020  1.428
 9IF  C2   O6   single    1.334  0.020  1.334
 9IF  C2   C3   aromatic  1.437  0.020  1.437
 9IF  C25  C20  aromatic  1.389  0.020  1.389
 9IF  C22  C21  aromatic  1.388  0.020  1.388
 9IF  C8   C3   aromatic  1.407  0.020  1.407
 9IF  C8   C7   aromatic  1.409  0.020  1.409
 9IF  C3   C4   aromatic  1.404  0.020  1.404
 9IF  C18  C19  aromatic  1.386  0.020  1.386
 9IF  C18  C17  aromatic  1.390  0.020  1.390
 9IF  C20  C21  aromatic  1.391  0.020  1.391
 9IF  C20  O7   single    1.367  0.020  1.367
 9IF  C7   C6   aromatic  1.368  0.020  1.368
 9IF  C4   C5   aromatic  1.375  0.020  1.375
 9IF  C19  C14  aromatic  1.386  0.020  1.386
 9IF  C6   C5   aromatic  1.408  0.020  1.408
 9IF  C5   O5   single    1.356  0.020  1.356
 9IF  O7   C17  single    1.365  0.020  1.365
 9IF  C17  C16  aromatic  1.387  0.020  1.387
 9IF  C14  O5   single    1.376  0.020  1.376
 9IF  C14  C15  aromatic  1.385  0.020  1.385
 9IF  C16  C15  aromatic  1.387  0.020  1.387
 9IF  C16  H1   single    0.930  0.020  1.080
 9IF  C18  H2   single    0.930  0.020  1.080
 9IF  C19  H3   single    0.930  0.020  1.080
 9IF  C21  H4   single    0.930  0.020  1.080
 9IF  C22  H5   single    0.930  0.020  1.080
 9IF  C23  H6   single    0.930  0.020  1.080
 9IF  C24  H7   single    0.930  0.020  1.080
 9IF  C25  H8   single    0.930  0.020  1.080
 9IF  C1   H9   single    0.970  0.020  1.090
 9IF  C1   H10  single    0.970  0.020  1.090
 9IF  C1   H11  single    0.970  0.020  1.090
 9IF  C4   H12  single    0.930  0.020  1.080
 9IF  C6   H13  single    0.930  0.020  1.080
 9IF  N2   H14  single    0.890  0.020  1.040
 9IF  C7   H15  single    0.930  0.020  1.080
 9IF  C12  H16  single    0.970  0.020  1.090
 9IF  C12  H17  single    0.970  0.020  1.090
 9IF  C15  H19  single    0.930  0.020  1.080
 9IF  O4   H20  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
 9IF  C10  C11  N2   116.41  3.000
 9IF  C10  C11  O1   120.04  3.000
 9IF  N2   C11  O1   123.54  3.000
 9IF  O3   C13  O2   128.33  3.000
 9IF  O2   C13  C12  114.17  3.000
 9IF  O3   C13  C12  117.50  3.000
 9IF  O5   C14  C15  119.76  3.000
 9IF  C15  C14  C19  120.76  3.000
 9IF  O5   C14  C19  119.48  3.000
 9IF  H1   C16  C15  120.19  3.000
 9IF  H1   C16  C17  119.97  3.000
 9IF  C15  C16  C17  119.84  3.000
 9IF  O7   C17  C18  121.87  3.000
 9IF  O7   C17  C16  117.62  3.000
 9IF  C18  C17  C16  120.45  3.000
 9IF  H2   C18  C19  119.57  3.000
 9IF  H2   C18  C17  120.81  3.000
 9IF  C19  C18  C17  119.61  3.000
 9IF  H3   C19  C18  120.08  3.000
 9IF  H3   C19  C14  120.18  3.000
 9IF  C18  C19  C14  119.75  3.000
 9IF  H4   C21  C20  120.96  3.000
 9IF  H4   C21  C22  119.80  3.000
 9IF  C20  C21  C22  119.24  3.000
 9IF  H5   C22  C23  120.12  3.000
 9IF  H5   C22  C21  119.09  3.000
 9IF  C23  C22  C21  120.79  3.000
 9IF  H6   C23  C24  120.37  3.000
 9IF  H6   C23  C22  120.28  3.000
 9IF  C24  C23  C22  119.35  3.000
 9IF  H7   C24  C25  119.31  3.000
 9IF  H7   C24  C23  120.15  3.000
 9IF  C25  C24  C23  120.54  3.000
 9IF  H8   C25  C20  119.81  3.000
 9IF  H8   C25  C24  120.62  3.000
 9IF  C20  C25  C24  119.57  3.000
 9IF  H11  C1   H10  108.69  3.000
 9IF  H11  C1   H9   109.35  3.000
 9IF  H10  C1   H9   109.38  3.000
 9IF  H11  C1   O6   111.67  3.000
 9IF  H10  C1   O6   111.69  3.000
 9IF  H9   C1   O6   106.00  3.000
 9IF  O6   C2   N1   121.13  3.000
 9IF  O6   C2   C3   115.87  3.000
 9IF  N1   C2   C3   123.00  3.000
 9IF  C8   C3   C4   120.65  3.000
 9IF  C4   C3   C2   122.14  3.000
 9IF  C8   C3   C2   117.21  3.000
 9IF  H12  C4   C5   121.21  3.000
 9IF  H12  C4   C3   119.43  3.000
 9IF  C5   C4   C3   119.36  3.000
 9IF  C10  N1   C2   120.30  3.000
 9IF  O5   C5   C6   115.54  3.000
 9IF  O5   C5   C4   123.94  3.000
 9IF  C6   C5   C4   120.52  3.000
 9IF  H13  C6   C7   120.38  3.000
 9IF  H13  C6   C5   119.32  3.000
 9IF  C7   C6   C5   120.30  3.000
 9IF  H14  N2   C12  118.10  3.000
 9IF  H14  N2   C11  115.62  3.000
 9IF  C12  N2   C11  123.40  3.000
 9IF  H15  C7   C8   120.13  3.000
 9IF  H15  C7   C6   119.26  3.000
 9IF  C8   C7   C6   120.60  3.000
 9IF  C9   C8   C7   122.72  3.000
 9IF  C7   C8   C3   118.56  3.000
 9IF  C9   C8   C3   118.72  3.000
 9IF  O4   C9   C10  123.39  3.000
 9IF  O4   C9   C8   118.42  3.000
 9IF  C10  C9   C8   118.19  3.000
 9IF  C9   C10  N1   122.57  3.000
 9IF  C9   C10  C11  119.76  3.000
 9IF  N1   C10  C11  117.65  3.000
 9IF  H17  C12  H16  106.31  3.000
 9IF  H17  C12  N2   109.60  3.000
 9IF  H16  C12  N2   107.94  3.000
 9IF  H17  C12  C13  109.07  3.000
 9IF  H16  C12  C13  109.25  3.000
 9IF  N2   C12  C13  114.36  3.000
 9IF  H19  C15  C16  120.09  3.000
 9IF  H19  C15  C14  120.33  3.000
 9IF  C16  C15  C14  119.57  3.000
 9IF  O7   C20  C25  116.76  3.000
 9IF  O7   C20  C21  122.66  3.000
 9IF  C25  C20  C21  120.51  3.000
 9IF  C5   O5   C14  118.07  3.000
 9IF  C20  O7   C17  119.90  3.000
 9IF  C2   O6   C1   117.82  3.000
 9IF  H20  O4   C9   105.60  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
 9IF  CONST_01  C17  C18  C19  C14     0.00   0.0  0
 9IF  CONST_02  C17  C16  C15  C14     0.00   0.0  0
 9IF  CONST_03  C19  C18  C17  C16     0.00   0.0  0
 9IF  CONST_04  C19  C14  C15  C16     0.00   0.0  0
 9IF  CONST_05  C15  C14  C19  C18     0.00   0.0  0
 9IF  CONST_06  C15  C16  C17  C18     0.00   0.0  0
 9IF  CONST_07  C24  C23  C22  C21     0.00   0.0  0
 9IF  CONST_08  C24  C25  C20  C21     0.00   0.0  0
 9IF  CONST_09  C25  C24  C23  C22     0.00   0.0  0
 9IF  CONST_10  C25  C20  C21  C22     0.00   0.0  0
 9IF  CONST_11  C20  C25  C24  C23     0.00   0.0  0
 9IF  CONST_12  C20  C21  C22  C23     0.00   0.0  0
 9IF  CONST_13  C9   C10  N1   C2      0.00   0.0  0
 9IF  CONST_14  C9   C8   C3   C2      0.00   0.0  0
 9IF  CONST_15  C7   C8   C3   C2    180.00   0.0  0
 9IF  CONST_16  C5   C4   C3   C2    180.00   0.0  0
 9IF  CONST_17  C10  N1   C2   C3      0.00   0.0  0
 9IF  CONST_18  C10  C9   C8   C3      0.00   0.0  0
 9IF  CONST_19  C6   C7   C8   C3      0.00   0.0  0
 9IF  CONST_20  C6   C5   C4   C3      0.00   0.0  0
 9IF  CONST_21  N1   C2   C3   C4    180.00   0.0  0
 9IF  CONST_22  C9   C8   C3   C4    180.00   0.0  0
 9IF  CONST_23  C7   C8   C3   C4      0.00   0.0  0
 9IF  CONST_24  C7   C6   C5   C4      0.00   0.0  0
 9IF  CONST_25  C8   C9   C10  N1      0.00   0.0  0
 9IF  CONST_26  C8   C3   C2   N1      0.00   0.0  0
 9IF  CONST_27  C8   C3   C4   C5      0.00   0.0  0
 9IF  CONST_28  C8   C7   C6   C5      0.00   0.0  0
 9IF  CONST_29  C9   C8   C7   C6    180.00   0.0  0
 9IF  CONST_30  C10  C9   C8   C7    180.00   0.0  0
 9IF  CONST_31  C2   N1   C10  C11   180.00   0.0  0
 9IF  CONST_32  C8   C9   C10  C11   180.00   0.0  0
 9IF  CONST_33  O5   C14  C15  C16   180.00   0.0  0
 9IF  CONST_34  O5   C14  C19  C18   180.00   0.0  0
 9IF  CONST_35  O7   C17  C18  C19   180.00   0.0  0
 9IF  CONST_36  O7   C20  C21  C22   180.00   0.0  0
 9IF  CONST_37  O7   C20  C25  C24   180.00   0.0  0
 9IF  CONST_38  O4   C9   C8   C3    180.00   0.0  0
 9IF  CONST_39  O5   C5   C4   C3    180.00   0.0  0
 9IF  CONST_40  O6   C2   C3   C4      0.00   0.0  0
 9IF  CONST_41  O4   C9   C10  N1    180.00   0.0  0
 9IF  CONST_42  O4   C9   C8   C7      0.00   0.0  0
 9IF  CONST_43  O5   C5   C6   C7    180.00   0.0  0
 9IF  CONST_44  O6   C2   C3   C8    180.00   0.0  0
 9IF  CONST_45  O6   C2   N1   C10   180.00   0.0  0
 9IF  CONST_46  O7   C17  C16  C15   180.00   0.0  0
 9IF  CONST_47  H2   C18  C19  C14   180.00   0.0  0
 9IF  CONST_48  H1   C16  C15  C14   180.00   0.0  0
 9IF  CONST_49  H2   C18  C17  C16   180.00   0.0  0
 9IF  CONST_50  H3   C19  C18  C17   180.00   0.0  0
 9IF  CONST_51  H19  C15  C16  C17   180.00   0.0  0
 9IF  CONST_52  H1   C16  C17  C18   180.00   0.0  0
 9IF  CONST_53  H19  C15  C14  C19   180.00   0.0  0
 9IF  CONST_54  H6   C23  C22  C21   180.00   0.0  0
 9IF  CONST_55  H8   C25  C20  C21   180.00   0.0  0
 9IF  CONST_56  H7   C24  C23  C22   180.00   0.0  0
 9IF  CONST_57  H8   C25  C24  C23   180.00   0.0  0
 9IF  CONST_58  H4   C21  C22  C23   180.00   0.0  0
 9IF  CONST_59  H5   C22  C23  C24   180.00   0.0  0
 9IF  CONST_60  H6   C23  C24  C25   180.00   0.0  0
 9IF  CONST_61  H4   C21  C20  C25   180.00   0.0  0
 9IF  CONST_62  H12  C4   C3   C2      0.00   0.0  0
 9IF  CONST_63  H15  C7   C8   C3    180.00   0.0  0
 9IF  CONST_64  H13  C6   C5   C4    180.00   0.0  0
 9IF  CONST_65  H15  C7   C6   C5    180.00   0.0  0
 9IF  CONST_66  H12  C4   C5   C6    180.00   0.0  0
 9IF  CONST_67  H12  C4   C3   C8    180.00   0.0  0
 9IF  CONST_68  H13  C6   C7   C8    180.00   0.0  0
 9IF  CONST_69  H15  C7   C8   C9      0.00   0.0  0
 9IF  CONST_70  H3   C19  C14  C15   180.00   0.0  0
 9IF  CONST_71  H7   C24  C25  C20   180.00   0.0  0
 9IF  CONST_72  H5   C22  C21  C20   180.00   0.0  0
 9IF  CONST_73  C12  N2   C11  C10   180.00   0.0  0
 9IF  CONST_74  H14  N2   C11  C10     0.00   0.0  0
 9IF  CONST_75  C12  N2   C11  O1      0.00   0.0  0
 9IF  CONST_76  H14  N2   C11  O1    180.00   0.0  0
 9IF  Var_01    C4   C5   O5   C14     0.30  30.0  1
 9IF  Var_02    C6   C5   O5   C14  -179.92  30.0  1
 9IF  Var_03    C20  O7   C17  C16  -134.83  30.0  3
 9IF  Var_04    C25  C20  O7   C17  -147.84  30.0  2
 9IF  Var_05    C21  C20  O7   C17    34.88  30.0  2
 9IF  Var_06    C20  O7   C17  C18    47.80  30.0  3
 9IF  Var_07    C5   O5   C14  C19   -92.09  30.0  2
 9IF  Var_08    C15  C14  O5   C5     88.36  30.0  2
 9IF  Var_09    N1   C2   O6   C1     -0.19  30.0  1
 9IF  Var_10    C3   C2   O6   C1    179.42  30.0  1
 9IF  Var_11    N1   C10  C11  O1    178.63  30.0  2
 9IF  Var_12    C9   C10  C11  O1      0.06  30.0  2
 9IF  Var_13    N2   C11  C10  N1     -2.47  30.0  2
 9IF  Var_14    C9   C10  C11  N2    178.96  30.0  2
 9IF  Var_15    H9   C1   O6   C2   -179.61  30.0  3
 9IF  Var_16    H10  C1   O6   C2    -60.56  30.0  3
 9IF  Var_17    H11  C1   O6   C2     61.39  30.0  3
 9IF  Var_18    C13  C12  N2   C11   -78.56  30.0  1
 9IF  Var_19    O3   C13  C12  N2      4.07  30.0  2
 9IF  Var_20    O2   C13  C12  N2   -175.93  30.0  2
 9IF  Var_21    H16  C12  N2   C11   159.64  30.0  1
 9IF  Var_22    H17  C12  N2   C11    44.26  30.0  1
 9IF  Var_23    H14  N2   C12  C13    81.34  30.0  3
 9IF  Var_24    H16  C12  C13  O2    -54.86  30.0  3
 9IF  Var_25    H17  C12  C13  O2     60.96  30.0  3
 9IF  Var_26    H16  C12  C13  O3    125.15  30.0  3
 9IF  Var_27    H17  C12  C13  O3   -119.03  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
 9IF  plan-1  C14  0.020
 9IF  plan-1  C16  0.020
 9IF  plan-1  C17  0.020
 9IF  plan-1  C18  0.020
 9IF  plan-1  C19  0.020
 9IF  plan-1  C15  0.020
 9IF  plan-1  O5   0.020
 9IF  plan-1  O7   0.020
 9IF  plan-1  H1   0.020
 9IF  plan-1  H2   0.020
 9IF  plan-1  H3   0.020
 9IF  plan-1  H19  0.020
 9IF  plan-2  C21  0.020
 9IF  plan-2  C22  0.020
 9IF  plan-2  C23  0.020
 9IF  plan-2  C24  0.020
 9IF  plan-2  C25  0.020
 9IF  plan-2  C20  0.020
 9IF  plan-2  O7   0.020
 9IF  plan-2  H6   0.020
 9IF  plan-2  H7   0.020
 9IF  plan-2  H8   0.020
 9IF  plan-2  H4   0.020
 9IF  plan-2  H5   0.020
 9IF  plan-3  C11  0.020
 9IF  plan-3  C2   0.020
 9IF  plan-3  C3   0.020
 9IF  plan-3  C4   0.020
 9IF  plan-3  N1   0.020
 9IF  plan-3  C5   0.020
 9IF  plan-3  C6   0.020
 9IF  plan-3  C7   0.020
 9IF  plan-3  C8   0.020
 9IF  plan-3  C9   0.020
 9IF  plan-3  C10  0.020
 9IF  plan-3  O5   0.020
 9IF  plan-3  H12  0.020
 9IF  plan-3  H13  0.020
 9IF  plan-3  H15  0.020
 9IF  plan-3  O6   0.020
 9IF  plan-3  O4   0.020
 9IF  plan-4  C11  0.020
 9IF  plan-4  O1   0.020
 9IF  plan-4  N2   0.020
 9IF  plan-4  C10  0.020
 9IF  plan-4  C12  0.020
 9IF  plan-4  H14  0.020
 9IF  plan-5  C13  0.020
 9IF  plan-5  C12  0.020
 9IF  plan-5  O2   0.020
 9IF  plan-5  O3   0.020

