# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 06:06:14 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: (3R,5R)-7-{2-[(4-fluorobenzyl)carbamoyl]-4-(4-fluorophenyl)-1-(1-methylethyl)-1H-imidazol-5-yl}-3,5-dihydroxyheptanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(nc1C(=O)NCc2ccc(F)cc2)c3ccc(F)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
 6HI  6HI  '(3R,5R)-7-{2-[(4-fluorobenzyl)carbamoyl]-4-(4-fluorophenyl)-1-(1-methylethyl)-1H-imidazol-5-yl}-3,5-dihydroxyheptanoic acid'  ligand  68  37  .  2022-07-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_6HI
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
 6HI  N3    N  N     0  -0.462  -1.7699  -0.0397   0.2270
 6HI  C4    C  CH3   0  -0.660   0.7650  -3.7822   0.3622
 6HI  C5    C  CR5   0   0.100  -0.5075   0.3451   0.5294
 6HI  C6    C  CH1   0  -0.152  -0.3540  -3.2183   1.2298
 6HI  C7    C  CH2   0  -0.575   1.6649  -0.8350   1.3351
 6HI  C8    C  CH2   0  -0.456   2.5817  -0.6182   0.1282
 6HI  C10   C  CH2   0  -0.495   4.9361  -0.4511  -0.7377
 6HI  C13   C  CH3   0  -0.654  -0.1421  -3.4374   2.7213
 6HI  C15   C  CR16  0  -0.394   1.2181   3.6957   0.8925
 6HI  C17   C  CR16  0  -0.290  -7.1827  -0.5089  -1.7231
 6HI  C20   C  CR16  0  -0.397  -8.1252   0.5112  -1.6853
 6HI  C21   C  CR16  0  -0.286  -0.7052   2.4789  -0.6943
 6HI  C24   C  CR16  0  -0.396  -0.3619   3.8001  -0.9292
 6HI  C26   C  CR16  0  -0.267  -6.4730   0.0372   0.4979
 6HI  C29   C  CR6   0   0.515  -8.2163   1.2790  -0.5428
 6HI  C23   C  CR16  0  -0.396  -7.4040   1.0621   0.5554
 6HI  C32   C  CR6   0   0.072  -6.3523  -0.7615  -0.6381
 6HI  C1    C  CH2   0  -0.329  -5.3493  -1.8837  -0.6835
 6HI  N2    N  NH1   0  -0.636  -4.0135  -1.4039  -0.4155
 6HI  C3    C  C     0   0.509  -3.1133  -2.0724   0.3202
 6HI  O2    O  O     0  -0.486  -3.3243  -3.1694   0.8233
 6HI  C2    C  CR5   0   0.345  -1.8399  -1.3229   0.4794
 6HI  N4    N  NR5   0  -0.505  -0.6486  -1.8064   0.9269
 6HI  C12   C  CR5   0   0.326   0.2193  -0.7478   0.9697
 6HI  C27   C  CR6   0   0.018  -0.0980   1.7387   0.3239
 6HI  C30   C  CR6   0   0.511   0.6019   4.3865  -0.1316
 6HI  F1    F  F     0  -0.315   0.9446   5.6656  -0.3565
 6HI  C18   C  CR16  0  -0.313   0.8577   2.3751   1.1168
 6HI  C9    C  CH1   0   0.038   4.0618  -0.7320   0.4844
 6HI  O4    O  OH1   0  -0.662   4.3537  -1.9841   1.0780
 6HI  C11   C  CH1   0   0.042   6.3735  -0.0524  -0.4219
 6HI  O3    O  OH1   0  -0.663   7.0471  -0.9616   0.4194
 6HI  C35   C  CH2   0  -0.590   7.1573   0.1576  -1.7173
 6HI  C36   C  C     0   0.546   8.5698   0.5984  -1.4464
 6HI  O7    O  O     0  -0.451   8.8792   1.4276  -0.6263
 6HI  O6    O  OH1   0  -0.590   9.4541  -0.0071  -2.2305
 6HI  H4    H  HCH3  0   0.222   1.7588  -3.4543   0.6597
 6HI  H4A   H  HCH3  0   0.252   0.7479  -4.8689   0.4458
 6HI  H4B   H  HCH3  0   0.247   0.6176  -3.5274  -0.6871
 6HI  H6    H  HCH1  0   0.293  -1.2571  -3.7512   0.9546
 6HI  H7    H  HCH2  0   0.269   1.8933  -1.7883   1.8013
 6HI  H7A   H  HCH2  0   0.271   1.8914  -0.0882   2.0987
 6HI  H8    H  HCH2  0   0.238   2.3351  -1.3387  -0.6600
 6HI  H8A   H  HCH2  0   0.246   2.3976   0.3725  -0.2943
 6HI  H10   H  HCH2  0   0.235   4.9175  -1.3260  -1.4011
 6HI  H10A  H  HCH2  0   0.246   4.4898   0.3653  -1.3117
 6HI  H13   H  HCH3  0   0.233   0.7445  -2.9321   3.1022
 6HI  H13A  H  HCH3  0   0.243  -1.0041  -3.0885   3.2894
 6HI  H13B  H  HCH3  0   0.243  -0.0226  -4.5038   2.9123
 6HI  H15   H  HCR6  0   0.281   1.9592   4.1796   1.5151
 6HI  H20   H  HCR6  0   0.280  -8.7696   0.7053  -2.5326
 6HI  H21   H  HCR6  0   0.260  -1.4562   2.0124  -1.3179
 6HI  H24   H  HCR6  0   0.279  -0.8347   4.3622  -1.7237
 6HI  H26   H  HCR6  0   0.264  -5.8336  -0.1403   1.3541
 6HI  H23   H  HCR6  0   0.281  -7.4988   1.6800   1.4388
 6HI  H1    H  HCH2  0   0.268  -5.5964  -2.6405   0.0618
 6HI  H1A   H  HCH2  0   0.261  -5.3911  -2.3771  -1.6587
 6HI  HN2   H  HNH1  0   0.406  -3.7349  -0.5139  -0.8009
 6HI  H18   H  HCR6  0   0.260   1.3213   1.8524   1.9418
 6HI  H9    H  HCH1  0   0.228   4.2825   0.0125   1.2578
 6HI  HO4   H  HOH1  0   0.441   4.1967  -2.6709   0.4205
 6HI  H11   H  HCH1  0   0.235   6.3490   0.8945   0.1259
 6HI  HO3   H  HOH1  0   0.441   6.8485  -1.8578   0.1307
 6HI  H35   H  HCH2  0   0.263   7.1457  -0.7514  -2.3223
 6HI  H35A  H  HCH2  0   0.285   6.6800   0.9401  -2.3166
 6HI  HO6   H  HOH1  0   0.478  10.3448   0.3263  -2.0426
 6HI  H17   H  HCR6  0   0.266  -7.0994  -1.1139  -2.6175
 6HI  F2    F  F     0  -0.316  -9.1212   2.2707  -0.4939

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
 6HI  C5   N3    aromatic  1.354  0.020  1.354
 6HI  N3   C2    aromatic  1.310  0.020  1.310
 6HI  C4   C6    single    1.524  0.020  1.524
 6HI  C4   H4    single    0.970  0.020  1.090
 6HI  C4   H4A   single    0.970  0.020  1.090
 6HI  C4   H4B   single    0.970  0.020  1.090
 6HI  C12  C5    aromatic  1.384  0.020  1.384
 6HI  C27  C5    single    1.467  0.020  1.467
 6HI  C6   N4    single    1.474  0.020  1.474
 6HI  C6   C13   single    1.522  0.020  1.522
 6HI  C6   H6    single    0.970  0.020  1.090
 6HI  C7   C12   single    1.494  0.020  1.494
 6HI  C7   C8    single    1.531  0.020  1.531
 6HI  C7   H7    single    0.970  0.020  1.090
 6HI  C7   H7A   single    0.970  0.020  1.090
 6HI  C9   C8    single    1.527  0.020  1.527
 6HI  C8   H8    single    0.970  0.020  1.090
 6HI  C8   H8A   single    0.970  0.020  1.090
 6HI  C9   C10   single    1.529  0.020  1.529
 6HI  C10  C11   single    1.525  0.020  1.525
 6HI  C10  H10   single    0.970  0.020  1.090
 6HI  C10  H10A  single    0.970  0.020  1.090
 6HI  C13  H13   single    0.970  0.020  1.090
 6HI  C13  H13A  single    0.970  0.020  1.090
 6HI  C13  H13B  single    0.970  0.020  1.090
 6HI  C15  C18   aromatic  1.387  0.020  1.387
 6HI  C15  C30   aromatic  1.381  0.020  1.381
 6HI  C15  H15   single    0.930  0.020  1.080
 6HI  C20  C17   aromatic  1.389  0.020  1.389
 6HI  C17  C32   aromatic  1.390  0.020  1.390
 6HI  C17  H17   single    0.930  0.020  1.080
 6HI  C20  C29   aromatic  1.379  0.020  1.379
 6HI  C20  H20   single    0.930  0.020  1.080
 6HI  C27  C21   aromatic  1.398  0.020  1.398
 6HI  C24  C21   aromatic  1.385  0.020  1.385
 6HI  C21  H21   single    0.930  0.020  1.080
 6HI  C30  C24   aromatic  1.382  0.020  1.382
 6HI  C24  H24   single    0.930  0.020  1.080
 6HI  C32  C26   aromatic  1.394  0.020  1.394
 6HI  C23  C26   aromatic  1.386  0.020  1.386
 6HI  C26  H26   single    0.930  0.020  1.080
 6HI  F2   C29   single    1.343  0.020  1.343
 6HI  C29  C23   aromatic  1.383  0.020  1.383
 6HI  C23  H23   single    0.930  0.020  1.080
 6HI  C32  C1    single    1.506  0.020  1.506
 6HI  N2   C1    single    1.444  0.020  1.444
 6HI  C1   H1    single    0.970  0.020  1.090
 6HI  C1   H1A   single    0.970  0.020  1.090
 6HI  N2   C3    single    1.341  0.020  1.341
 6HI  N2   HN2   single    0.860  0.020  1.020
 6HI  C2   C3    single    1.486  0.020  1.486
 6HI  C3   O2    double    1.225  0.020  1.225
 6HI  N4   C2    aromatic  1.361  0.020  1.361
 6HI  C12  N4    aromatic  1.370  0.020  1.370
 6HI  C18  C27   aromatic  1.395  0.020  1.395
 6HI  F1   C30   single    1.343  0.020  1.343
 6HI  C18  H18   single    0.930  0.020  1.080
 6HI  O4   C9    single    1.416  0.020  1.416
 6HI  C9   H9    single    0.970  0.020  1.090
 6HI  O4   HO4   single    0.850  0.020  0.980
 6HI  O3   C11   single    1.410  0.020  1.410
 6HI  C11  C35   single    1.529  0.020  1.529
 6HI  C11  H11   single    0.970  0.020  1.090
 6HI  O3   HO3   single    0.850  0.020  0.980
 6HI  C35  C36   single    1.504  0.020  1.504
 6HI  C35  H35   single    0.970  0.020  1.090
 6HI  C35  H35A  single    0.970  0.020  1.090
 6HI  O7   C36   double    1.207  0.020  1.207
 6HI  C36  O6    single    1.328  0.020  1.328
 6HI  O6   HO6   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
 6HI  C2    N3   C5    106.58  3.000
 6HI  H4B   C4   H4A   107.75  3.000
 6HI  H4B   C4   H4    108.44  3.000
 6HI  H4A   C4   H4    107.09  3.000
 6HI  H4B   C4   C6    111.24  3.000
 6HI  H4A   C4   C6    108.28  3.000
 6HI  H4    C4   C6    113.80  3.000
 6HI  C27   C5   C12   130.39  3.000
 6HI  C27   C5   N3    119.93  3.000
 6HI  C12   C5   N3    109.64  3.000
 6HI  H6    C6   N4    104.61  3.000
 6HI  H6    C6   C13   107.09  3.000
 6HI  N4    C6   C13   111.54  3.000
 6HI  H6    C6   C4    106.57  3.000
 6HI  C13   C6   C4    113.72  3.000
 6HI  N4    C6   C4    112.59  3.000
 6HI  H7A   C7   H7    104.88  3.000
 6HI  H7A   C7   C12   109.39  3.000
 6HI  H7    C7   C12   111.10  3.000
 6HI  H7A   C7   C8    109.28  3.000
 6HI  H7    C7   C8    109.69  3.000
 6HI  C12   C7   C8    112.23  3.000
 6HI  H8A   C8   H8    106.26  3.000
 6HI  H8A   C8   C9    108.73  3.000
 6HI  H8    C8   C9    109.69  3.000
 6HI  H8A   C8   C7    109.41  3.000
 6HI  H8    C8   C7    109.82  3.000
 6HI  C9    C8   C7    112.71  3.000
 6HI  H10A  C10  H10   105.72  3.000
 6HI  H10A  C10  C11   107.36  3.000
 6HI  H10   C10  C11   110.45  3.000
 6HI  H10A  C10  C9    108.88  3.000
 6HI  H10   C10  C9    109.08  3.000
 6HI  C11   C10  C9    114.94  3.000
 6HI  H13B  C13  H13A  107.97  3.000
 6HI  H13B  C13  H13   107.66  3.000
 6HI  H13A  C13  H13   108.25  3.000
 6HI  H13B  C13  C6    109.13  3.000
 6HI  H13A  C13  C6    110.77  3.000
 6HI  H13   C13  C6    112.90  3.000
 6HI  H15   C15  C18   120.71  3.000
 6HI  H15   C15  C30   120.58  3.000
 6HI  C18   C15  C30   118.70  3.000
 6HI  H17   C17  C32   119.82  3.000
 6HI  H17   C17  C20   119.00  3.000
 6HI  C32   C17  C20   121.18  3.000
 6HI  H20   C20  C29   120.63  3.000
 6HI  H20   C20  C17   120.95  3.000
 6HI  C29   C20  C17   118.42  3.000
 6HI  H21   C21  C27   119.55  3.000
 6HI  H21   C21  C24   119.05  3.000
 6HI  C27   C21  C24   121.40  3.000
 6HI  H24   C24  C30   120.55  3.000
 6HI  H24   C24  C21   120.78  3.000
 6HI  C30   C24  C21   118.67  3.000
 6HI  H26   C26  C32   119.94  3.000
 6HI  H26   C26  C23   119.01  3.000
 6HI  C32   C26  C23   121.05  3.000
 6HI  C23   C29  F2    118.85  3.000
 6HI  C23   C29  C20   122.11  3.000
 6HI  F2    C29  C20   119.04  3.000
 6HI  H23   C23  C29   120.48  3.000
 6HI  H23   C23  C26   120.99  3.000
 6HI  C29   C23  C26   118.53  3.000
 6HI  C1    C32  C26   120.62  3.000
 6HI  C1    C32  C17   120.67  3.000
 6HI  C26   C32  C17   118.71  3.000
 6HI  H1A   C1   H1    106.71  3.000
 6HI  H1A   C1   N2    110.53  3.000
 6HI  H1    C1   N2    108.26  3.000
 6HI  H1A   C1   C32   109.73  3.000
 6HI  H1    C1   C32   110.22  3.000
 6HI  N2    C1   C32   111.28  3.000
 6HI  HN2   N2   C3    117.63  3.000
 6HI  HN2   N2   C1    118.52  3.000
 6HI  C3    N2   C1    123.85  3.000
 6HI  C2    C3   O2    123.72  3.000
 6HI  O2    C3   N2    123.78  3.000
 6HI  C2    C3   N2    112.49  3.000
 6HI  N4    C2   C3    127.30  3.000
 6HI  N4    C2   N3    111.38  3.000
 6HI  C3    C2   N3    121.29  3.000
 6HI  C12   N4   C2    106.88  3.000
 6HI  C12   N4   C6    127.40  3.000
 6HI  C2    N4   C6    125.64  3.000
 6HI  N4    C12  C7    125.16  3.000
 6HI  N4    C12  C5    105.52  3.000
 6HI  C7    C12  C5    129.20  3.000
 6HI  C18   C27  C21   118.03  3.000
 6HI  C18   C27  C5    123.01  3.000
 6HI  C21   C27  C5    118.94  3.000
 6HI  F1    C30  C24   119.05  3.000
 6HI  F1    C30  C15   119.13  3.000
 6HI  C24   C30  C15   121.83  3.000
 6HI  H18   C18  C27   120.46  3.000
 6HI  H18   C18  C15   118.18  3.000
 6HI  C27   C18  C15   121.35  3.000
 6HI  H9    C9   O4    105.27  3.000
 6HI  H9    C9   C10   108.91  3.000
 6HI  O4    C9   C10   112.31  3.000
 6HI  H9    C9   C8    108.02  3.000
 6HI  O4    C9   C8    111.32  3.000
 6HI  C10   C9   C8    110.75  3.000
 6HI  HO4   O4   C9    108.09  3.000
 6HI  H11   C11  C35   108.47  3.000
 6HI  H11   C11  O3    105.66  3.000
 6HI  C35   C11  O3    110.44  3.000
 6HI  H11   C11  C10   107.99  3.000
 6HI  C35   C11  C10   110.11  3.000
 6HI  O3    C11  C10   113.91  3.000
 6HI  HO3   O3   C11   108.84  3.000
 6HI  H35A  C35  H35   106.68  3.000
 6HI  H35A  C35  C36   107.37  3.000
 6HI  H35   C35  C36   110.71  3.000
 6HI  H35A  C35  C11   109.78  3.000
 6HI  H35   C35  C11   110.46  3.000
 6HI  C36   C35  C11   111.66  3.000
 6HI  O6    C36  O7    122.95  3.000
 6HI  O6    C36  C35   112.67  3.000
 6HI  O7    C36  C35   124.37  3.000
 6HI  HO6   O6   C36   109.91  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
 6HI  CONST_01  N4   C12  C5   N3      0.00   0.0  0
 6HI  CONST_04  C12  N4   C2   N3      0.00   0.0  0
 6HI  CONST_05  N4   C2   N3   C5      0.00   0.0  0
 6HI  CONST_06  C2   N4   C12  C5      0.00   0.0  0
 6HI  CONST_07  C24  C21  C27  C5    180.00   0.0  0
 6HI  CONST_08  C15  C18  C27  C5    180.00   0.0  0
 6HI  CONST_09  C21  C27  C18  C15     0.00   0.0  0
 6HI  CONST_10  C21  C24  C30  C15     0.00   0.0  0
 6HI  CONST_11  C23  C29  C20  C17     0.00   0.0  0
 6HI  CONST_12  C23  C26  C32  C17     0.00   0.0  0
 6HI  CONST_13  C26  C32  C17  C20     0.00   0.0  0
 6HI  CONST_14  C26  C23  C29  C20     0.00   0.0  0
 6HI  CONST_16  C18  C27  C21  C24     0.00   0.0  0
 6HI  CONST_17  C18  C15  C30  C24     0.00   0.0  0
 6HI  CONST_18  C32  C17  C20  C29     0.00   0.0  0
 6HI  CONST_19  C32  C26  C23  C29     0.00   0.0  0
 6HI  CONST_20  C12  C5   N3   C2      0.00   0.0  0
 6HI  CONST_21  C27  C5   N3   C2    180.00   0.0  0
 6HI  CONST_22  C27  C5   C12  N4    180.00   0.0  0
 6HI  CONST_24  C30  C24  C21  C27     0.00   0.0  0
 6HI  CONST_25  C30  C15  C18  C27     0.00   0.0  0
 6HI  CONST_26  C7   C12  C5   N3    180.00   0.0  0
 6HI  CONST_27  C6   N4   C2   N3    180.00   0.0  0
 6HI  CONST_28  C3   C2   N3   C5    180.00   0.0  0
 6HI  CONST_29  C6   N4   C12  C5    180.00   0.0  0
 6HI  CONST_30  C27  C5   C12  C7      0.00   0.0  0
 6HI  CONST_31  C2   N4   C12  C7    180.00   0.0  0
 6HI  CONST_32  F2   C29  C20  C17   180.00   0.0  0
 6HI  CONST_33  C1   C32  C17  C20   180.00   0.0  0
 6HI  CONST_34  F1   C30  C24  C21   180.00   0.0  0
 6HI  CONST_35  F2   C29  C23  C26   180.00   0.0  0
 6HI  CONST_36  C1   C32  C26  C23   180.00   0.0  0
 6HI  CONST_37  C12  N4   C2   C3    180.00   0.0  0
 6HI  CONST_38  C18  C15  C30  F1    180.00   0.0  0
 6HI  CONST_39  H21  C21  C27  C5      0.00   0.0  0
 6HI  CONST_40  H18  C18  C27  C5      0.00   0.0  0
 6HI  CONST_41  H24  C24  C30  C15   180.00   0.0  0
 6HI  CONST_42  H26  C26  C32  C17   180.00   0.0  0
 6HI  CONST_43  H23  C23  C29  C20   180.00   0.0  0
 6HI  CONST_44  H15  C15  C30  C24   180.00   0.0  0
 6HI  CONST_45  H17  C17  C32  C26   180.00   0.0  0
 6HI  CONST_46  H20  C20  C29  C23   180.00   0.0  0
 6HI  CONST_47  C2   C3   N2   C1    180.00   0.0  0
 6HI  CONST_48  HN2  N2   C3   C2      0.00   0.0  0
 6HI  CONST_49  O2   C3   N2   C1      0.00   0.0  0
 6HI  CONST_50  HO6  O6   C36  C35   180.00   0.0  0
 6HI  Var_01    N2   C3   C2   N3     16.54  30.0  2
 6HI  Var_02    C2   N4   C6   C4    118.93  30.0  2
 6HI  Var_03    C8   C7   C12  C5    -66.39  30.0  2
 6HI  Var_04    N2   C1   C32  C17   124.33  30.0  2
 6HI  Var_05    C3   N2   C1   C32   140.83  30.0  1
 6HI  Var_06    C9   C8   C7   C12  -178.88  30.0  3
 6HI  Var_07    H4   C4   C6   N4     75.95  30.0  3
 6HI  Var_08    H13  C13  C6   N4    -65.70  30.0  3
 6HI  Var_09    O7   C36  C35  C11   -43.28  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
 6HI  chir_01  C9   C8  C10  O4   positiv
 6HI  chir_02  C11  O3  C35  C10  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
 6HI  plan-1  N3   0.020
 6HI  plan-1  C5   0.020
 6HI  plan-1  C6   0.020
 6HI  plan-1  C7   0.020
 6HI  plan-1  C3   0.020
 6HI  plan-1  C2   0.020
 6HI  plan-1  N4   0.020
 6HI  plan-1  C12  0.020
 6HI  plan-1  C27  0.020
 6HI  plan-2  C5   0.020
 6HI  plan-2  C15  0.020
 6HI  plan-2  C21  0.020
 6HI  plan-2  C24  0.020
 6HI  plan-2  C27  0.020
 6HI  plan-2  C30  0.020
 6HI  plan-2  F1   0.020
 6HI  plan-2  C18  0.020
 6HI  plan-2  H15  0.020
 6HI  plan-2  H21  0.020
 6HI  plan-2  H24  0.020
 6HI  plan-2  H18  0.020
 6HI  plan-3  C17  0.020
 6HI  plan-3  C20  0.020
 6HI  plan-3  C26  0.020
 6HI  plan-3  C29  0.020
 6HI  plan-3  C23  0.020
 6HI  plan-3  C32  0.020
 6HI  plan-3  C1   0.020
 6HI  plan-3  H20  0.020
 6HI  plan-3  H26  0.020
 6HI  plan-3  H23  0.020
 6HI  plan-3  H17  0.020
 6HI  plan-3  F2   0.020
 6HI  plan-4  C1   0.020
 6HI  plan-4  N2   0.020
 6HI  plan-4  C3   0.020
 6HI  plan-4  O2   0.020
 6HI  plan-4  C2   0.020
 6HI  plan-4  HN2  0.020
 6HI  plan-5  C35  0.020
 6HI  plan-5  C36  0.020
 6HI  plan-5  O7   0.020
 6HI  plan-5  O6   0.020
 6HI  plan-5  HO6  0.020

