# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 00:02:32 2021
#   Inital geometry file: a 163 line input string
#   Ligand name: trans-4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl}cyclohexane-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1CC[C@H](CC1)C(=O)N2CC[C@](C2)(c3ccc(cc3)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c4ccc(F)cc4
#
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
 O5A  O5A  'trans-4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl}cyclohexane-1-carboxylic acid'  ligand  67  42  .  2021-08-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_O5A
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
 O5A  C1   C  CR16  0  -0.258  -7.8916   7.7478  -6.0115
 O5A  C2   C  CR6   0  -0.028  -7.4158   8.3716  -4.8608
 O5A  C3   C  CR16  0  -0.252  -6.6240   7.6481  -3.9774
 O5A  C4   C  CR16  0  -0.274  -6.3075   6.3270  -4.2457
 O5A  C5   C  CR6   0   0.150  -6.7750   5.6976  -5.3932
 O5A  C6   C  CR16  0  -0.251  -7.5736   6.4257  -6.2697
 O5A  C7   C  CT    0  -0.003  -7.7015   9.8275  -4.5598
 O5A  C8   C  CT    0  -0.395  -6.3735   4.2877  -5.7217
 O5A  C9   C  CT    0   1.016  -9.2099  10.1655  -4.6146
 O5A  C10  C  CT    0   1.005  -6.8290  10.7406  -5.4490
 O5A  S11  S  S     0   1.237  -4.9356   4.3961  -6.8834
 O5A  C12  C  CR6   0  -0.190  -3.8041   5.5185  -6.1156
 O5A  C13  C  CR16  0  -0.216  -2.7991   5.0207  -5.2960
 O5A  C14  C  CR16  0  -0.403  -1.9182   5.8994  -4.6874
 O5A  C15  C  CR6   0   0.558  -2.0668   7.2537  -4.9225
 O5A  C16  C  CR16  0  -0.398  -3.0573   7.7642  -5.7433
 O5A  C17  C  CR16  0  -0.191  -3.9344   6.8834  -6.3483
 O5A  O18  O  OS    0  -0.648  -5.4218   5.0133  -8.1154
 O5A  O19  O  OS    0  -0.638  -4.2938   3.0852  -6.9582
 O5A  F20  F  F     0  -0.288  -9.4601  11.3528  -4.0751
 O5A  F21  F  F     0  -0.289  -9.6733  10.1800  -5.8626
 O5A  F22  F  F     0  -0.287  -9.8930   9.2552  -3.9279
 O5A  C23  C  CH2   0  -0.230  -5.9925   3.4180  -4.5229
 O5A  N24  N  NT    0  -0.471  -6.2458   2.0627  -4.9650
 O5A  C25  C  CH2   0  -0.277  -7.0673   2.0032  -6.1668
 O5A  C26  C  CH2   0  -0.481  -7.4625   3.4535  -6.4096
 O5A  F27  F  F     0  -0.343  -7.3276  10.1210  -3.2718
 O5A  F28  F  F     0  -0.289  -7.0219  12.0299  -5.1862
 O5A  F29  F  F     0  -0.289  -5.5466  10.4676  -5.2239
 O5A  F30  F  F     0  -0.284  -7.0730  10.5425  -6.7405
 O5A  F31  F  F     0  -0.299  -1.2186   8.1027  -4.3391
 O5A  C32  C  C     0   0.594  -5.6745   1.0178  -4.3366
 O5A  O33  O  O     0  -0.503  -4.9653   1.1815  -3.3507
 O5A  C34  C  CH1   0  -0.407  -5.9956  -0.3628  -4.8718
 O5A  C35  C  CH2   0  -0.426  -7.2654  -0.8876  -4.1879
 O5A  C36  C  CH2   0  -0.430  -7.6398  -2.2743  -4.6952
 O5A  C37  C  CH1   0  -0.383  -6.4710  -3.2572  -4.5251
 O5A  C38  C  CH2   0  -0.426  -5.2098  -2.7234  -5.1947
 O5A  C39  C  CH2   0  -0.416  -4.8448  -1.3426  -4.6612
 O5A  C40  C  C     0   0.566  -6.8446  -4.6241  -5.0423
 O5A  O41  O  OH1   0  -0.597  -7.8347  -5.1702  -4.3420
 O5A  O42  O  O     0  -0.441  -6.3285  -5.1788  -5.9815
 O5A  H1   H  HCR6  0   0.276  -8.5107   8.2635  -6.7302
 O5A  H2   H  HCR6  0   0.280  -6.2320   8.0958  -3.0767
 O5A  H3   H  HCR6  0   0.278  -5.6741   5.8014  -3.5436
 O5A  H4   H  HCR6  0   0.273  -7.9590   5.9711  -7.1718
 O5A  H5   H  HCR6  0   0.296  -2.6842   3.9579  -5.1309
 O5A  H6   H  HCR6  0   0.299  -1.1255   5.5336  -4.0491
 O5A  H7   H  HCR6  0   0.294  -3.1395   8.8296  -5.9091
 O5A  H8   H  HCR6  0   0.296  -4.7113   7.2683  -6.9946
 O5A  H9   H  HCH2  0   0.271  -4.9618   3.5415  -4.1882
 O5A  H10  H  HCH2  0   0.280  -6.6333   3.6833  -3.6759
 O5A  H11  H  HCH2  0   0.266  -7.9512   1.3801  -6.0265
 O5A  H12  H  HCH2  0   0.260  -6.5046   1.6013  -7.0100
 O5A  H13  H  HCH2  0   0.293  -8.4062   3.6826  -5.9117
 O5A  H14  H  HCH2  0   0.292  -7.5955   3.6762  -7.4670
 O5A  H15  H  HCH1  0   0.260  -6.1931  -0.3052  -5.9472
 O5A  H16  H  HCH2  0   0.234  -7.0981  -0.9245  -3.1068
 O5A  H17  H  HCH2  0   0.249  -8.1036  -0.2058  -4.3508
 O5A  H18  H  HCH2  0   0.233  -7.9145  -2.2147  -5.7533
 O5A  H19  H  HCH2  0   0.253  -8.5203  -2.6287  -4.1574
 O5A  H20  H  HCH1  0   0.272  -6.2831  -3.3625  -3.4490
 O5A  H21  H  HCH2  0   0.225  -5.3643  -2.6673  -6.2761
 O5A  H22  H  HCH2  0   0.243  -4.3766  -3.4102  -5.0327
 O5A  H23  H  HCH2  0   0.225  -4.6044  -1.4097  -3.5973
 O5A  H24  H  HCH2  0   0.242  -3.9453  -0.9839  -5.1666
 O5A  H25  H  HOH1  0   0.479  -8.0607  -6.0378  -4.7093

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
 O5A  O18  S11  double    1.461  0.020  1.461
 O5A  O19  S11  double    1.462  0.020  1.462
 O5A  S11  C12  single    1.769  0.020  1.769
 O5A  S11  C8   single    1.852  0.020  1.852
 O5A  C26  C8   single    1.535  0.020  1.535
 O5A  C26  C25  single    1.523  0.020  1.523
 O5A  F21  C9   single    1.331  0.020  1.331
 O5A  C6   C1   aromatic  1.384  0.020  1.384
 O5A  C6   C5   aromatic  1.392  0.020  1.392
 O5A  C12  C17  aromatic  1.391  0.020  1.391
 O5A  C12  C13  aromatic  1.389  0.020  1.389
 O5A  C17  C16  aromatic  1.382  0.020  1.382
 O5A  C1   C2   aromatic  1.393  0.020  1.393
 O5A  C8   C5   single    1.502  0.020  1.502
 O5A  C8   C23  single    1.529  0.020  1.529
 O5A  C25  N24  single    1.457  0.020  1.457
 O5A  F30  C10  single    1.329  0.020  1.329
 O5A  C5   C4   aromatic  1.390  0.020  1.390
 O5A  C38  C39  single    1.525  0.020  1.525
 O5A  C38  C37  single    1.524  0.020  1.524
 O5A  C13  C14  aromatic  1.385  0.020  1.385
 O5A  F22  C9   single    1.329  0.020  1.329
 O5A  C9   F20  single    1.328  0.020  1.328
 O5A  C9   C7   single    1.547  0.020  1.547
 O5A  C39  C34  single    1.526  0.020  1.526
 O5A  C16  C15  aromatic  1.384  0.020  1.384
 O5A  N24  C23  single    1.448  0.020  1.448
 O5A  N24  C32  single    1.347  0.020  1.347
 O5A  C34  C32  single    1.515  0.020  1.515
 O5A  C34  C35  single    1.535  0.020  1.535
 O5A  C32  O33  double    1.226  0.020  1.226
 O5A  C2   C7   single    1.514  0.020  1.514
 O5A  C2   C3   aromatic  1.389  0.020  1.389
 O5A  O42  C40  double    1.207  0.020  1.207
 O5A  C14  C15  aromatic  1.383  0.020  1.383
 O5A  C7   C10  single    1.545  0.020  1.545
 O5A  C7   F27  single    1.373  0.020  1.373
 O5A  C15  F31  single    1.334  0.020  1.334
 O5A  C10  F28  single    1.330  0.020  1.330
 O5A  C10  F29  single    1.330  0.020  1.330
 O5A  O41  C40  single    1.330  0.020  1.330
 O5A  C40  C37  single    1.508  0.020  1.508
 O5A  C4   C3   aromatic  1.385  0.020  1.385
 O5A  C37  C36  single    1.537  0.020  1.537
 O5A  C36  C35  single    1.523  0.020  1.523
 O5A  C1   H1   single    0.930  0.020  1.080
 O5A  C3   H2   single    0.930  0.020  1.080
 O5A  C4   H3   single    0.930  0.020  1.080
 O5A  C6   H4   single    0.930  0.020  1.080
 O5A  C13  H5   single    0.930  0.020  1.080
 O5A  C14  H6   single    0.930  0.020  1.080
 O5A  C16  H7   single    0.930  0.020  1.080
 O5A  C17  H8   single    0.930  0.020  1.080
 O5A  C23  H9   single    0.970  0.020  1.090
 O5A  C23  H10  single    0.970  0.020  1.090
 O5A  C25  H11  single    0.970  0.020  1.090
 O5A  C25  H12  single    0.970  0.020  1.090
 O5A  C26  H13  single    0.970  0.020  1.090
 O5A  C26  H14  single    0.970  0.020  1.090
 O5A  C34  H15  single    0.970  0.020  1.090
 O5A  C35  H16  single    0.970  0.020  1.090
 O5A  C35  H17  single    0.970  0.020  1.090
 O5A  C36  H18  single    0.970  0.020  1.090
 O5A  C36  H19  single    0.970  0.020  1.090
 O5A  C37  H20  single    0.970  0.020  1.090
 O5A  C38  H21  single    0.970  0.020  1.090
 O5A  C38  H22  single    0.970  0.020  1.090
 O5A  C39  H23  single    0.970  0.020  1.090
 O5A  C39  H24  single    0.970  0.020  1.090
 O5A  O41  H25  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
 O5A  H1   C1   C6   117.63  3.000
 O5A  H1   C1   C2   122.13  3.000
 O5A  C6   C1   C2   120.24  3.000
 O5A  C7   C2   C3   118.81  3.000
 O5A  C3   C2   C1   119.12  3.000
 O5A  C7   C2   C1   122.05  3.000
 O5A  H2   C3   C4   118.31  3.000
 O5A  H2   C3   C2   121.43  3.000
 O5A  C4   C3   C2   120.26  3.000
 O5A  H3   C4   C5   120.85  3.000
 O5A  H3   C4   C3   118.14  3.000
 O5A  C5   C4   C3   121.01  3.000
 O5A  C8   C5   C6   120.45  3.000
 O5A  C8   C5   C4   121.04  3.000
 O5A  C6   C5   C4   118.44  3.000
 O5A  H4   C6   C5   120.67  3.000
 O5A  H4   C6   C1   118.39  3.000
 O5A  C5   C6   C1   120.94  3.000
 O5A  F27  C7   C10  105.06  3.000
 O5A  F27  C7   C9   104.60  3.000
 O5A  C10  C7   C9   113.66  3.000
 O5A  F27  C7   C2   109.92  3.000
 O5A  C10  C7   C2   110.33  3.000
 O5A  C9   C7   C2   112.78  3.000
 O5A  C26  C8   C23  102.65  3.000
 O5A  C23  C8   S11  109.37  3.000
 O5A  C26  C8   S11  107.56  3.000
 O5A  C23  C8   C5   115.40  3.000
 O5A  C26  C8   C5   114.74  3.000
 O5A  S11  C8   C5   106.84  3.000
 O5A  F22  C9   F21  108.23  3.000
 O5A  F22  C9   F20  107.79  3.000
 O5A  F21  C9   F20  107.79  3.000
 O5A  F20  C9   C7   111.39  3.000
 O5A  F22  C9   C7   109.47  3.000
 O5A  F21  C9   C7   112.03  3.000
 O5A  F30  C10  F29  108.11  3.000
 O5A  F29  C10  F28  107.78  3.000
 O5A  F30  C10  F28  108.06  3.000
 O5A  F29  C10  C7   109.02  3.000
 O5A  F28  C10  C7   112.17  3.000
 O5A  F30  C10  C7   111.56  3.000
 O5A  O19  S11  O18  118.80  3.000
 O5A  O19  S11  C12  108.09  3.000
 O5A  O18  S11  C12  108.11  3.000
 O5A  C12  S11  C8   105.16  3.000
 O5A  O19  S11  C8   108.70  3.000
 O5A  O18  S11  C8   107.18  3.000
 O5A  C17  C12  C13  121.21  3.000
 O5A  C13  C12  S11  119.43  3.000
 O5A  C17  C12  S11  119.35  3.000
 O5A  H5   C13  C14  119.26  3.000
 O5A  H5   C13  C12  121.27  3.000
 O5A  C14  C13  C12  119.47  3.000
 O5A  H6   C14  C15  120.69  3.000
 O5A  H6   C14  C13  120.72  3.000
 O5A  C15  C14  C13  118.58  3.000
 O5A  F31  C15  C16  118.65  3.000
 O5A  F31  C15  C14  118.72  3.000
 O5A  C16  C15  C14  122.62  3.000
 O5A  H7   C16  C17  120.82  3.000
 O5A  H7   C16  C15  120.59  3.000
 O5A  C17  C16  C15  118.59  3.000
 O5A  H8   C17  C16  119.38  3.000
 O5A  H8   C17  C12  121.10  3.000
 O5A  C16  C17  C12  119.51  3.000
 O5A  H10  C23  H9   106.76  3.000
 O5A  H10  C23  N24  111.14  3.000
 O5A  H9   C23  N24  111.40  3.000
 O5A  H10  C23  C8   108.84  3.000
 O5A  H9   C23  C8   114.30  3.000
 O5A  N24  C23  C8   104.44  3.000
 O5A  C32  N24  C25  126.33  3.000
 O5A  C32  N24  C23  120.64  3.000
 O5A  C25  N24  C23  112.88  3.000
 O5A  H12  C25  H11  107.89  3.000
 O5A  H12  C25  C26  111.21  3.000
 O5A  H11  C25  C26  110.76  3.000
 O5A  H12  C25  N24  111.22  3.000
 O5A  H11  C25  N24  111.97  3.000
 O5A  C26  C25  N24  103.83  3.000
 O5A  H14  C26  H13  107.13  3.000
 O5A  H14  C26  C25  112.42  3.000
 O5A  H13  C26  C25  110.59  3.000
 O5A  H14  C26  C8   114.26  3.000
 O5A  H13  C26  C8   107.16  3.000
 O5A  C25  C26  C8   105.19  3.000
 O5A  C34  C32  O33  121.91  3.000
 O5A  O33  C32  N24  121.15  3.000
 O5A  C34  C32  N24  116.90  3.000
 O5A  H15  C34  C39  107.78  3.000
 O5A  H15  C34  C35  107.85  3.000
 O5A  C39  C34  C35  110.06  3.000
 O5A  H15  C34  C32  109.70  3.000
 O5A  C35  C34  C32  109.24  3.000
 O5A  C39  C34  C32  112.11  3.000
 O5A  H17  C35  H16  106.59  3.000
 O5A  H17  C35  C36  109.26  3.000
 O5A  H16  C35  C36  109.62  3.000
 O5A  H17  C35  C34  110.79  3.000
 O5A  H16  C35  C34  108.98  3.000
 O5A  C36  C35  C34  111.48  3.000
 O5A  H19  C36  H18  106.95  3.000
 O5A  H19  C36  C37  110.59  3.000
 O5A  H18  C36  C37  109.43  3.000
 O5A  H19  C36  C35  109.26  3.000
 O5A  H18  C36  C35  109.51  3.000
 O5A  C37  C36  C35  111.01  3.000
 O5A  H20  C37  C40  106.95  3.000
 O5A  H20  C37  C38  108.82  3.000
 O5A  C40  C37  C38  111.82  3.000
 O5A  H20  C37  C36  107.47  3.000
 O5A  C40  C37  C36  110.69  3.000
 O5A  C38  C37  C36  110.90  3.000
 O5A  H22  C38  H21  106.66  3.000
 O5A  H22  C38  C39  109.58  3.000
 O5A  H21  C38  C39  109.47  3.000
 O5A  H22  C38  C37  110.24  3.000
 O5A  H21  C38  C37  109.59  3.000
 O5A  C39  C38  C37  111.19  3.000
 O5A  H24  C39  H23  106.83  3.000
 O5A  H24  C39  C38  109.43  3.000
 O5A  H23  C39  C38  109.73  3.000
 O5A  H24  C39  C34  110.27  3.000
 O5A  H23  C39  C34  109.86  3.000
 O5A  C38  C39  C34  110.65  3.000
 O5A  O42  C40  O41  122.65  3.000
 O5A  O41  C40  C37  112.08  3.000
 O5A  O42  C40  C37  125.27  3.000
 O5A  H25  O41  C40  109.98  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
 O5A  CONST_01  C4   C5   C6   C1     0.00   0.0  0
 O5A  CONST_02  C4   C3   C2   C1     0.00   0.0  0
 O5A  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 O5A  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 O5A  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 O5A  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 O5A  CONST_07  C15  C16  C17  C12    0.00   0.0  0
 O5A  CONST_08  C15  C14  C13  C12    0.00   0.0  0
 O5A  CONST_09  C16  C17  C12  C13    0.00   0.0  0
 O5A  CONST_10  C16  C15  C14  C13    0.00   0.0  0
 O5A  CONST_11  C17  C12  C13  C14    0.00   0.0  0
 O5A  CONST_12  C17  C16  C15  C14    0.00   0.0  0
 O5A  CONST_13  C8   C5   C6   C1   180.00   0.0  0
 O5A  CONST_14  C8   C5   C4   C3   180.00   0.0  0
 O5A  CONST_15  C7   C2   C3   C4   180.00   0.0  0
 O5A  CONST_16  C7   C2   C1   C6   180.00   0.0  0
 O5A  CONST_17  C16  C17  C12  S11  180.00   0.0  0
 O5A  CONST_18  C14  C13  C12  S11  180.00   0.0  0
 O5A  CONST_19  F31  C15  C14  C13  180.00   0.0  0
 O5A  CONST_20  F31  C15  C16  C17  180.00   0.0  0
 O5A  CONST_21  C34  C32  N24  C23  180.00   0.0  0
 O5A  CONST_22  C34  C32  N24  C25    0.00   0.0  0
 O5A  CONST_23  H2   C3   C2   C1   180.00   0.0  0
 O5A  CONST_24  H4   C6   C1   C2   180.00   0.0  0
 O5A  CONST_25  H3   C4   C3   C2   180.00   0.0  0
 O5A  CONST_26  H1   C1   C2   C3   180.00   0.0  0
 O5A  CONST_27  H7   C16  C17  C12  180.00   0.0  0
 O5A  CONST_28  H6   C14  C13  C12  180.00   0.0  0
 O5A  CONST_29  H8   C17  C12  C13  180.00   0.0  0
 O5A  CONST_30  H5   C13  C14  C15  180.00   0.0  0
 O5A  CONST_31  O33  C32  N24  C23    0.00   0.0  0
 O5A  CONST_32  O33  C32  N24  C25  180.00   0.0  0
 O5A  CONST_33  H25  O41  C40  C37  180.00   0.0  0
 O5A  Var_01    N24  C25  C26  C8    24.21  30.0  1
 O5A  Var_02    C25  N24  C23  C8   -15.26  30.0  1
 O5A  Var_03    C26  C25  N24  C23   -5.62  30.0  1
 O5A  Var_04    C37  C38  C39  C34  -57.72  30.0  1
 O5A  Var_05    C37  C36  C35  C34   55.46  30.0  1
 O5A  Var_06    C17  C12  S11  C8   -87.38  30.0  2
 O5A  Var_07    C9   C7   C2   C1    53.03  30.0  2
 O5A  Var_08    F21  C9   C7   C2   -72.61  30.0  3
 O5A  Var_09    F30  C10  C7   C2    60.49  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
 O5A  chir_01  C8   C26  C5   C23  negativ
 O5A  chir_02  C34  C39  C32  C35  positiv
 O5A  chir_03  C37  C36  C40  C38  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
 O5A  plan-1  C1   0.020
 O5A  plan-1  C2   0.020
 O5A  plan-1  C3   0.020
 O5A  plan-1  C4   0.020
 O5A  plan-1  C5   0.020
 O5A  plan-1  C6   0.020
 O5A  plan-1  C7   0.020
 O5A  plan-1  C8   0.020
 O5A  plan-1  H1   0.020
 O5A  plan-1  H2   0.020
 O5A  plan-1  H3   0.020
 O5A  plan-1  H4   0.020
 O5A  plan-2  S11  0.020
 O5A  plan-2  C12  0.020
 O5A  plan-2  C13  0.020
 O5A  plan-2  C14  0.020
 O5A  plan-2  C15  0.020
 O5A  plan-2  C16  0.020
 O5A  plan-2  C17  0.020
 O5A  plan-2  F31  0.020
 O5A  plan-2  H5   0.020
 O5A  plan-2  H6   0.020
 O5A  plan-2  H7   0.020
 O5A  plan-2  H8   0.020
 O5A  plan-3  C23  0.020
 O5A  plan-3  N24  0.020
 O5A  plan-3  C25  0.020
 O5A  plan-3  C32  0.020
 O5A  plan-3  O33  0.020
 O5A  plan-3  C34  0.020
 O5A  plan-4  C37  0.020
 O5A  plan-4  C40  0.020
 O5A  plan-4  O41  0.020
 O5A  plan-4  O42  0.020
 O5A  plan-4  H25  0.020

