# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 03:10:21 2020
#   Inital geometry file: a 155 line input string
#   Ligand name: (2S,3R)-2-(4-{2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy}phenyl)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1CN(CCOc2ccc(cc2)[C@@H]3Oc4ccc(O)cc4S[C@@H]3c5ccc(O)cc5)C[C@@H]1C
#
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
 AIH  AIH  (2S,3R)-2-(4-{2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy}phenyl)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol  ligand  65  34  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AIH
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
 AIH  C1    C  CH1   0  -0.552  -2.8444   0.0561   1.5389
 AIH  C2    C  CH1   0   0.017  -1.9797  -0.9379   0.7411
 AIH  O3    O  O2    0  -0.490  -2.4657  -1.0941  -0.5740
 AIH  C4    C  CR6   0   0.405  -3.7078  -1.6206  -0.7323
 AIH  C5    C  CR16  0  -0.334  -3.9668  -2.2944  -1.9190
 AIH  C6    C  CR16  0  -0.386  -5.2147  -2.8327  -2.1804
 AIH  C7    C  CR6   0   0.352  -6.2308  -2.7100  -1.2353
 AIH  O8    O  OH1   0  -0.636  -7.4678  -3.2179  -1.4209
 AIH  C9    C  CR16  0  -0.365  -5.9814  -2.0364  -0.0476
 AIH  C10   C  CR6   0  -0.196  -4.7274  -1.4858   0.2092
 AIH  S11   S  S2    0   0.103  -4.5156  -0.6401   1.7362
 AIH  C12   C  CR6   0   0.189  -2.8278   1.4515   0.9837
 AIH  C13   C  CR16  0  -0.277  -3.5842   1.8363  -0.1178
 AIH  C14   C  CR16  0  -0.374  -3.4901   3.1166  -0.6407
 AIH  C15   C  CR6   0   0.343  -2.6315   4.0483  -0.0624
 AIH  O16   O  OH1   0  -0.633  -2.5043   5.3075  -0.5274
 AIH  C17   C  CR16  0  -0.325  -1.8754   3.6808   1.0469
 AIH  C18   C  CR16  0  -0.266  -1.9792   2.3968   1.5538
 AIH  C19   C  CR6   0   0.050  -0.5528  -0.4763   0.6557
 AIH  C20   C  CR16  0  -0.286   0.3501  -0.8633   1.6422
 AIH  C21   C  CR16  0  -0.339   1.6620  -0.4285   1.6247
 AIH  C22   C  CR6   0   0.385   2.1074   0.4123   0.6026
 AIH  C23   C  CR16  0  -0.364   1.2110   0.8117  -0.3862
 AIH  C24   C  CR16  0  -0.259  -0.1055   0.3712  -0.3482
 AIH  O25   O  O2    0  -0.474   3.4014   0.7787   0.6499
 AIH  C26   C  CH2   0  -0.193   3.9507   1.5067  -0.4371
 AIH  C27   C  CH2   0  -0.302   5.4498   1.6229  -0.2712
 AIH  N28   N  NT    0  -0.429   6.1782   0.4078  -0.5508
 AIH  C29   C  CH2   0  -0.264   7.6000   0.6441  -0.7717
 AIH  C30   C  CH1   0  -0.244   8.2840  -0.7218  -0.5733
 AIH  C31   C  CH3   0  -0.668   8.9263  -1.2732  -1.8365
 AIH  C32   C  CH1   0  -0.235   7.1666  -1.6283  -0.0207
 AIH  C33   C  CH3   0  -0.663   7.6301  -2.6041   1.0461
 AIH  C34   C  CH2   0  -0.251   6.1171  -0.6352   0.4568
 AIH  H1    H  HCH1  0   0.323  -2.4469   0.0733   2.5565
 AIH  H2    H  HCH1  0   0.266  -2.0107  -1.8995   1.2703
 AIH  H5    H  HCR6  0   0.272  -3.1737  -2.3937  -2.6497
 AIH  H6    H  HCR6  0   0.274  -5.3894  -3.3527  -3.1152
 AIH  HO8   H  HOH1  0   0.474  -7.5242  -3.6536  -2.2783
 AIH  H9    H  HCR6  0   0.273  -6.7766  -1.9315   0.6816
 AIH  H13   H  HCR6  0   0.253  -4.2769   1.1460  -0.5820
 AIH  H14   H  HCR6  0   0.269  -4.0919   3.3885  -1.5005
 AIH  H16   H  HOH1  0   0.474  -3.0796   5.4428  -1.2884
 AIH  H17   H  HCR6  0   0.261  -1.2094   4.3979   1.5099
 AIH  H18   H  HCR6  0   0.251  -1.3803   2.1260   2.4153
 AIH  H20   H  HCR6  0   0.252   0.0277  -1.5260   2.4375
 AIH  H21   H  HCR6  0   0.262   2.3542  -0.7493   2.3933
 AIH  H23   H  HCR6  0   0.276   1.5128   1.4675  -1.1913
 AIH  H24   H  HCR6  0   0.255  -0.7802   0.7076  -1.1242
 AIH  H261  H  HCH2  0   0.230   3.5158   2.5121  -0.4728
 AIH  H262  H  HCH2  0   0.223   3.7272   1.0099  -1.3874
 AIH  H271  H  HCH2  0   0.203   5.6835   2.0328   0.7268
 AIH  H272  H  HCH2  0   0.246   5.7713   2.3795  -0.9920
 AIH  H291  H  HCH2  0   0.196   8.0051   1.3731  -0.0520
 AIH  H292  H  HCH2  0   0.225   7.7682   1.0585  -1.7705
 AIH  H30   H  HCH1  0   0.229   9.0579  -0.6169   0.1935
 AIH  H311  H  HCH3  0   0.227   9.7498  -0.6440  -2.1782
 AIH  H312  H  HCH3  0   0.224   9.3279  -2.2750  -1.6717
 AIH  H313  H  HCH3  0   0.219   8.1968  -1.3380  -2.6466
 AIH  H32   H  HCH1  0   0.223   6.7338  -2.1939  -0.8539
 AIH  H331  H  HCH3  0   0.226   6.8027  -3.2106   1.4190
 AIH  H332  H  HCH3  0   0.226   8.3863  -3.2878   0.6570
 AIH  H333  H  HCH3  0   0.216   8.0666  -2.0742   1.8952
 AIH  H341  H  HCH2  0   0.176   6.3790  -0.2545   1.4617
 AIH  H342  H  HCH2  0   0.237   5.1255  -1.0818   0.5253

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
 AIH  C1   C2    single    1.540  0.020  1.540
 AIH  C1   S11   single    1.821  0.020  1.821
 AIH  C1   C12   single    1.502  0.020  1.502
 AIH  C1   H1    single    0.970  0.020  1.090
 AIH  C2   O3    single    1.411  0.020  1.411
 AIH  C2   C19   single    1.502  0.020  1.502
 AIH  C2   H2    single    0.970  0.020  1.090
 AIH  O3   C4    single    1.358  0.020  1.358
 AIH  C4   C5    aromatic  1.389  0.020  1.389
 AIH  C4   C10   aromatic  1.394  0.020  1.394
 AIH  C5   C6    aromatic  1.384  0.020  1.384
 AIH  C5   H5    single    0.930  0.020  1.080
 AIH  C6   C7    aromatic  1.393  0.020  1.393
 AIH  C6   H6    single    0.930  0.020  1.080
 AIH  C7   O8    single    1.350  0.020  1.350
 AIH  C7   C9    aromatic  1.388  0.020  1.388
 AIH  O8   HO8   single    0.850  0.020  0.980
 AIH  C9   C10   aromatic  1.393  0.020  1.393
 AIH  C9   H9    single    0.930  0.020  1.080
 AIH  C10  S11   single    1.758  0.020  1.758
 AIH  C12  C13   aromatic  1.391  0.020  1.391
 AIH  C12  C18   aromatic  1.392  0.020  1.392
 AIH  C13  C14   aromatic  1.386  0.020  1.386
 AIH  C13  H13   single    0.930  0.020  1.080
 AIH  C14  C15   aromatic  1.393  0.020  1.393
 AIH  C14  H14   single    0.930  0.020  1.080
 AIH  C15  O16   single    1.348  0.020  1.348
 AIH  C15  C17   aromatic  1.392  0.020  1.392
 AIH  O16  H16   single    0.850  0.020  0.980
 AIH  C17  C18   aromatic  1.384  0.020  1.384
 AIH  C17  H17   single    0.930  0.020  1.080
 AIH  C18  H18   single    0.930  0.020  1.080
 AIH  C19  C20   aromatic  1.392  0.020  1.392
 AIH  C19  C24   aromatic  1.388  0.020  1.388
 AIH  C20  C21   aromatic  1.382  0.020  1.382
 AIH  C20  H20   single    0.930  0.020  1.080
 AIH  C21  C22   aromatic  1.396  0.020  1.396
 AIH  C21  H21   single    0.930  0.020  1.080
 AIH  C22  C23   aromatic  1.393  0.020  1.393
 AIH  C22  O25   single    1.346  0.020  1.346
 AIH  C23  C24   aromatic  1.389  0.020  1.389
 AIH  C23  H23   single    0.930  0.020  1.080
 AIH  C24  H24   single    0.930  0.020  1.080
 AIH  O25  C26   single    1.419  0.020  1.419
 AIH  C26  C27   single    1.513  0.020  1.513
 AIH  C26  H261  single    0.970  0.020  1.090
 AIH  C26  H262  single    0.970  0.020  1.090
 AIH  C27  N28   single    1.444  0.020  1.444
 AIH  C27  H271  single    0.970  0.020  1.090
 AIH  C27  H272  single    0.970  0.020  1.090
 AIH  N28  C29   single    1.458  0.020  1.458
 AIH  N28  C34   single    1.451  0.020  1.451
 AIH  C29  C30   single    1.540  0.020  1.540
 AIH  C29  H291  single    0.970  0.020  1.090
 AIH  C29  H292  single    0.970  0.020  1.090
 AIH  C30  C31   single    1.521  0.020  1.521
 AIH  C30  C32   single    1.541  0.020  1.541
 AIH  C30  H30   single    0.970  0.020  1.090
 AIH  C31  H311  single    0.970  0.020  1.090
 AIH  C31  H312  single    0.970  0.020  1.090
 AIH  C31  H313  single    0.970  0.020  1.090
 AIH  C32  C33   single    1.518  0.020  1.518
 AIH  C32  C34   single    1.522  0.020  1.522
 AIH  C32  H32   single    0.970  0.020  1.090
 AIH  C33  H331  single    0.970  0.020  1.090
 AIH  C33  H332  single    0.970  0.020  1.090
 AIH  C33  H333  single    0.970  0.020  1.090
 AIH  C34  H341  single    0.970  0.020  1.090
 AIH  C34  H342  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
 AIH  H1    C1   C12   109.00  3.000
 AIH  H1    C1   S11   103.83  3.000
 AIH  C12   C1   S11   113.92  3.000
 AIH  H1    C1   C2    106.76  3.000
 AIH  C12   C1   C2    113.70  3.000
 AIH  S11   C1   C2    108.94  3.000
 AIH  H2    C2   C19   108.86  3.000
 AIH  H2    C2   O3    110.03  3.000
 AIH  C19   C2   O3    107.95  3.000
 AIH  H2    C2   C1    107.44  3.000
 AIH  C19   C2   C1    111.37  3.000
 AIH  O3    C2   C1    111.16  3.000
 AIH  C4    O3   C2    117.81  3.000
 AIH  C10   C4   C5    119.17  3.000
 AIH  C10   C4   O3    123.54  3.000
 AIH  C5    C4   O3    117.26  3.000
 AIH  H5    C5   C6    119.82  3.000
 AIH  H5    C5   C4    118.97  3.000
 AIH  C6    C5   C4    121.21  3.000
 AIH  H6    C6   C7    120.65  3.000
 AIH  H6    C6   C5    119.66  3.000
 AIH  C7    C6   C5    119.69  3.000
 AIH  C9    C7   O8    117.70  3.000
 AIH  C9    C7   C6    119.49  3.000
 AIH  O8    C7   C6    122.81  3.000
 AIH  HO8   O8   C7    110.25  3.000
 AIH  H9    C9   C10   119.87  3.000
 AIH  H9    C9   C7    119.39  3.000
 AIH  C10   C9   C7    120.74  3.000
 AIH  S11   C10  C9    117.29  3.000
 AIH  S11   C10  C4    123.01  3.000
 AIH  C9    C10  C4    119.70  3.000
 AIH  C10   S11  C1    101.55  3.000
 AIH  C18   C12  C13   117.90  3.000
 AIH  C18   C12  C1    119.09  3.000
 AIH  C13   C12  C1    122.95  3.000
 AIH  H13   C13  C14   118.07  3.000
 AIH  H13   C13  C12   120.76  3.000
 AIH  C14   C13  C12   121.16  3.000
 AIH  H14   C14  C15   120.25  3.000
 AIH  H14   C14  C13   119.54  3.000
 AIH  C15   C14  C13   120.21  3.000
 AIH  C17   C15  O16   118.05  3.000
 AIH  C17   C15  C14   119.29  3.000
 AIH  O16   C15  C14   122.66  3.000
 AIH  H16   O16  C15   110.32  3.000
 AIH  H17   C17  C18   120.26  3.000
 AIH  H17   C17  C15   120.01  3.000
 AIH  C18   C17  C15   119.74  3.000
 AIH  H18   C18  C17   118.78  3.000
 AIH  H18   C18  C12   119.51  3.000
 AIH  C17   C18  C12   121.70  3.000
 AIH  C24   C19  C20   118.24  3.000
 AIH  C24   C19  C2    122.34  3.000
 AIH  C20   C19  C2    119.36  3.000
 AIH  H20   C20  C21   118.93  3.000
 AIH  H20   C20  C19   119.79  3.000
 AIH  C21   C20  C19   121.28  3.000
 AIH  H21   C21  C22   119.60  3.000
 AIH  H21   C21  C20   120.30  3.000
 AIH  C22   C21  C20   120.09  3.000
 AIH  O25   C22  C23   124.44  3.000
 AIH  O25   C22  C21   116.42  3.000
 AIH  C23   C22  C21   119.14  3.000
 AIH  H23   C23  C24   118.51  3.000
 AIH  H23   C23  C22   121.51  3.000
 AIH  C24   C23  C22   119.97  3.000
 AIH  H24   C24  C23   118.22  3.000
 AIH  H24   C24  C19   120.51  3.000
 AIH  C23   C24  C19   121.27  3.000
 AIH  C26   O25  C22   119.02  3.000
 AIH  H262  C26  H261  107.87  3.000
 AIH  H262  C26  C27   109.40  3.000
 AIH  H261  C26  C27   109.04  3.000
 AIH  H262  C26  O25   110.67  3.000
 AIH  H261  C26  O25   110.00  3.000
 AIH  C27   C26  O25   109.82  3.000
 AIH  H272  C27  H271  106.07  3.000
 AIH  H272  C27  N28   107.84  3.000
 AIH  H271  C27  N28   112.37  3.000
 AIH  H272  C27  C26   105.80  3.000
 AIH  H271  C27  C26   109.72  3.000
 AIH  N28   C27  C26   114.45  3.000
 AIH  C34   N28  C29   105.23  3.000
 AIH  C34   N28  C27   116.68  3.000
 AIH  C29   N28  C27   112.63  3.000
 AIH  H292  C29  H291  106.81  3.000
 AIH  H292  C29  C30   112.65  3.000
 AIH  H291  C29  C30   109.84  3.000
 AIH  H292  C29  N28   110.45  3.000
 AIH  H291  C29  N28   111.52  3.000
 AIH  C30   C29  N28   105.65  3.000
 AIH  H30   C30  C32   108.52  3.000
 AIH  H30   C30  C31   108.55  3.000
 AIH  C32   C30  C31   113.00  3.000
 AIH  H30   C30  C29   108.61  3.000
 AIH  C32   C30  C29   104.23  3.000
 AIH  C31   C30  C29   113.71  3.000
 AIH  H313  C31  H312  107.65  3.000
 AIH  H313  C31  H311  107.82  3.000
 AIH  H312  C31  H311  107.38  3.000
 AIH  H313  C31  C30   110.83  3.000
 AIH  H312  C31  C30   111.27  3.000
 AIH  H311  C31  C30   111.70  3.000
 AIH  H32   C32  C34   107.63  3.000
 AIH  H32   C32  C33   108.84  3.000
 AIH  C34   C32  C33   114.18  3.000
 AIH  H32   C32  C30   108.49  3.000
 AIH  C34   C32  C30   103.22  3.000
 AIH  C33   C32  C30   114.12  3.000
 AIH  H333  C33  H332  107.71  3.000
 AIH  H333  C33  H331  107.87  3.000
 AIH  H332  C33  H331  107.40  3.000
 AIH  H333  C33  C32   110.89  3.000
 AIH  H332  C33  C32   111.33  3.000
 AIH  H331  C33  C32   111.46  3.000
 AIH  H342  C34  H341  107.42  3.000
 AIH  H342  C34  C32   112.33  3.000
 AIH  H341  C34  C32   110.26  3.000
 AIH  H342  C34  N28   112.12  3.000
 AIH  H341  C34  N28   111.92  3.000
 AIH  C32   C34  N28   102.83  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
 AIH  CONST_01  C7   C6   C5   C4      0.00   0.0  0
 AIH  CONST_02  C7   C9   C10  C4      0.00   0.0  0
 AIH  CONST_03  C9   C10  C4   C5      0.00   0.0  0
 AIH  CONST_04  C9   C7   C6   C5      0.00   0.0  0
 AIH  CONST_05  C10  C4   C5   C6      0.00   0.0  0
 AIH  CONST_06  C10  C9   C7   C6      0.00   0.0  0
 AIH  CONST_07  C15  C14  C13  C12     0.00   0.0  0
 AIH  CONST_08  C15  C17  C18  C12     0.00   0.0  0
 AIH  CONST_09  C17  C18  C12  C13     0.00   0.0  0
 AIH  CONST_10  C17  C15  C14  C13     0.00   0.0  0
 AIH  CONST_11  C18  C12  C13  C14     0.00   0.0  0
 AIH  CONST_12  C18  C17  C15  C14     0.00   0.0  0
 AIH  CONST_13  C22  C21  C20  C19     0.00   0.0  0
 AIH  CONST_14  C22  C23  C24  C19     0.00   0.0  0
 AIH  CONST_15  C23  C24  C19  C20     0.00   0.0  0
 AIH  CONST_16  C23  C22  C21  C20     0.00   0.0  0
 AIH  CONST_17  C24  C19  C20  C21     0.00   0.0  0
 AIH  CONST_18  C24  C23  C22  C21     0.00   0.0  0
 AIH  CONST_19  C14  C13  C12  C1    180.00   0.0  0
 AIH  CONST_20  C17  C18  C12  C1    180.00   0.0  0
 AIH  CONST_21  C21  C20  C19  C2    180.00   0.0  0
 AIH  CONST_22  C23  C24  C19  C2    180.00   0.0  0
 AIH  CONST_23  O8   C7   C6   C5    180.00   0.0  0
 AIH  CONST_24  C10  C9   C7   O8    180.00   0.0  0
 AIH  CONST_25  O16  C15  C14  C13   180.00   0.0  0
 AIH  CONST_26  C18  C17  C15  O16   180.00   0.0  0
 AIH  CONST_27  O25  C22  C21  C20   180.00   0.0  0
 AIH  CONST_28  O25  C22  C23  C24   180.00   0.0  0
 AIH  CONST_29  H13  C13  C12  C1      0.00   0.0  0
 AIH  CONST_30  H18  C18  C12  C1      0.00   0.0  0
 AIH  CONST_31  H20  C20  C19  C2      0.00   0.0  0
 AIH  CONST_32  H24  C24  C19  C2      0.00   0.0  0
 AIH  CONST_33  H5   C5   C4   O3      0.00   0.0  0
 AIH  CONST_34  H6   C6   C5   C4    180.00   0.0  0
 AIH  CONST_35  H9   C9   C10  C4    180.00   0.0  0
 AIH  CONST_36  H14  C14  C13  C12   180.00   0.0  0
 AIH  CONST_37  H17  C17  C18  C12   180.00   0.0  0
 AIH  CONST_38  H21  C21  C20  C19   180.00   0.0  0
 AIH  CONST_39  H23  C23  C24  C19   180.00   0.0  0
 AIH  Var_01    C4   C10  S11  C1      6.44  30.0  1
 AIH  Var_02    C5   C4   O3   C2   -153.02  30.0  1
 AIH  Var_03    C32  C34  N28  C29   -44.36  30.0  1
 AIH  Var_04    C34  N28  C29  C30    33.06  30.0  1
 AIH  Var_05    C29  N28  C27  C26   162.85  30.0  3
 AIH  Var_06    C27  C26  O25  C22  -171.30  30.0  3
 AIH  Var_07    N28  C27  C26  O25    74.52  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
 AIH  chir_01  C1   C2   S11  C12  positiv
 AIH  chir_02  C2   O3   C19  C1   negativ
 AIH  chir_03  C30  C29  C31  C32  positiv
 AIH  chir_04  C32  C30  C33  C34  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
 AIH  plan-1  C1   0.020
 AIH  plan-1  C12  0.020
 AIH  plan-1  C13  0.020
 AIH  plan-1  C14  0.020
 AIH  plan-1  C15  0.020
 AIH  plan-1  O16  0.020
 AIH  plan-1  C17  0.020
 AIH  plan-1  C18  0.020
 AIH  plan-1  H13  0.020
 AIH  plan-1  H14  0.020
 AIH  plan-1  H17  0.020
 AIH  plan-1  H18  0.020
 AIH  plan-2  O3   0.020
 AIH  plan-2  C4   0.020
 AIH  plan-2  C5   0.020
 AIH  plan-2  C6   0.020
 AIH  plan-2  C7   0.020
 AIH  plan-2  O8   0.020
 AIH  plan-2  C9   0.020
 AIH  plan-2  C10  0.020
 AIH  plan-2  S11  0.020
 AIH  plan-2  H5   0.020
 AIH  plan-2  H6   0.020
 AIH  plan-2  H9   0.020
 AIH  plan-3  C2   0.020
 AIH  plan-3  C19  0.020
 AIH  plan-3  C20  0.020
 AIH  plan-3  C21  0.020
 AIH  plan-3  C22  0.020
 AIH  plan-3  C23  0.020
 AIH  plan-3  C24  0.020
 AIH  plan-3  O25  0.020
 AIH  plan-3  H20  0.020
 AIH  plan-3  H21  0.020
 AIH  plan-3  H23  0.020
 AIH  plan-3  H24  0.020

