# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 21 04:39:07 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: (4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)-L-proline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)c2ccc(cc2)C(C)(C)C)c3sccn3)c4cnccn4)C(O)=O
#
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
 1O9  1O9  (4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)-L-proline  ligand  66  35  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1O9
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
 1O9  N1   N  NT     0  -0.460  -0.5840   1.4483   0.0387
 1O9  C2   C  CT     0   0.032  -1.9060   1.9070   0.4769
 1O9  C3   C  CH2    0  -0.491  -2.8120   0.7202   0.0823
 1O9  C4   C  CH1    0  -0.329  -2.0757   0.0285  -1.0555
 1O9  C5   C  CH1    0  -0.154  -0.5970   0.1598  -0.6333
 1O9  C6   C  C      0   0.441  -1.9595   2.0502   2.0332
 1O9  O7   O  O      0  -0.613  -3.0549   2.4578   2.4738
 1O9  O8   O  OC    -1  -0.564  -0.9662   1.7214   2.6963
 1O9  C9   C  CH2    0  -0.389  -2.3719   3.2250  -0.1681
 1O9  C10  C  CH1    0  -0.251  -2.4980   3.3290  -1.6919
 1O9  C11  C  CH3    0  -0.648  -3.2860   4.5957  -2.0252
 1O9  C12  C  CH3    0  -0.656  -1.1607   3.3558  -2.4285
 1O9  C13  C  C      0   0.534   0.5554   2.0948   0.3478
 1O9  O14  O  O      0  -0.491   0.6060   3.2520   0.7339
 1O9  C15  C  CR6    0  -0.109   1.8094   1.2865   0.2099
 1O9  C16  C  CR16   0  -0.235   2.2752   0.5992   1.3270
 1O9  C17  C  CR16   0  -0.291   3.4193  -0.1713   1.2422
 1O9  C18  C  CR6    0   0.203   4.1328  -0.2947   0.0465
 1O9  C19  C  CR16   0  -0.329   3.6671   0.4198  -1.0529
 1O9  C20  C  CR16   0  -0.253   2.5231   1.2074  -0.9743
 1O9  C21  C  CR5    0   0.086  -0.1473  -0.9946   0.2158
 1O9  S22  S  S2     0   0.251   0.9518  -2.1593  -0.4303
 1O9  C23  C  CR15   0  -0.499   0.8435  -3.0485   1.0240
 1O9  C24  C  CR15   0  -0.033  -0.0045  -2.4156   1.8773
 1O9  N25  N  N      0  -0.350  -0.5635  -1.2641   1.4090
 1O9  C26  C  CR6    0   0.225  -2.4573  -1.3790  -1.4088
 1O9  N27  N  N      0  -0.365  -2.1219  -1.7812  -2.6313
 1O9  C28  C  CR16   0  -0.120  -2.4004  -3.0305  -2.9692
 1O9  C29  C  CR16   0  -0.102  -3.0266  -3.8990  -2.0878
 1O9  N30  N  N      0  -0.353  -3.3752  -3.5081  -0.8707
 1O9  C31  C  CR16   0  -0.099  -3.0917  -2.2586  -0.5330
 1O9  C32  C  CT     0  -0.171   5.3467  -1.2148  -0.0134
 1O9  C33  C  CH3    0  -0.634   6.3975  -0.7478   1.0023
 1O9  C34  C  CH3    0  -0.628   4.8986  -2.6414   0.3339
 1O9  C35  C  CH3    0  -0.667   5.9918  -1.2389  -1.3988
 1O9  H1   H  HCH2   0   0.261  -2.9218   0.0420   0.9292
 1O9  H2   H  HCH2   0   0.260  -3.8100   1.0454  -0.2114
 1O9  H3   H  HCH1   0   0.286  -2.1870   0.6129  -1.9712
 1O9  H4   H  HCH1   0   0.287   0.0304   0.1855  -1.5268
 1O9  H6   H  HCH2   0   0.224  -3.3565   3.4188   0.2594
 1O9  H7   H  HCH2   0   0.222  -1.7301   4.0395   0.1766
 1O9  H8   H  HCH1   0   0.215  -3.0841   2.4818  -2.0652
 1O9  H9   H  HCH3   0   0.212  -2.7790   5.4838  -1.6396
 1O9  H10  H  HCH3   0   0.222  -3.3966   4.7218  -3.1037
 1O9  H11  H  HCH3   0   0.222  -4.2855   4.5704  -1.5874
 1O9  H12  H  HCH3   0   0.214  -0.5138   4.1390  -2.0276
 1O9  H13  H  HCH3   0   0.228  -0.6145   2.4157  -2.3596
 1O9  H14  H  HCH3   0   0.222  -1.3111   3.5629  -3.4900
 1O9  H15  H  HCR6   0   0.257   1.7173   0.6456   2.2538
 1O9  H16  H  HCR6   0   0.243   3.7476  -0.7033   2.1267
 1O9  H17  H  HCR6   0   0.248   4.1851   0.3689  -2.0007
 1O9  H18  H  HCR6   0   0.250   2.1834   1.7398  -1.8558
 1O9  H19  H  HCR5   0   0.299   1.3925  -3.9630   1.1806
 1O9  H20  H  HCR5   0   0.266  -0.2497  -2.7653   2.8702
 1O9  H21  H  HCR6   0   0.274  -2.1245  -3.3534  -3.9658
 1O9  H22  H  HCR6   0   0.276  -3.2499  -4.9193  -2.3747
 1O9  H23  H  HCR6   0   0.267  -3.3761  -1.9501   0.4644
 1O9  H24  H  HCH3   0   0.228   5.9999  -0.7149   2.0175
 1O9  H25  H  HCH3   0   0.226   7.2509  -1.4297   1.0092
 1O9  H26  H  HCH3   0   0.228   6.7677   0.2492   0.7562
 1O9  H27  H  HCH3   0   0.226   4.1270  -2.9886  -0.3556
 1O9  H28  H  HCH3   0   0.226   5.7434  -3.3300   0.2708
 1O9  H29  H  HCH3   0   0.227   4.4913  -2.7078   1.3435
 1O9  H30  H  HCH3   0   0.229   6.3456  -0.2530  -1.7055
 1O9  H31  H  HCH3   0   0.237   6.8543  -1.9075  -1.3910
 1O9  H32  H  HCH3   0   0.229   5.3043  -1.6054  -2.1638

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
 1O9  O7   C6   deloc     1.249  0.020  1.249
 1O9  O8   C6   deloc     1.239  0.020  1.239
 1O9  C6   C2   single    1.564  0.020  1.564
 1O9  C24  N25  aromatic  1.363  0.020  1.363
 1O9  C24  C23  aromatic  1.359  0.020  1.359
 1O9  N25  C21  aromatic  1.292  0.020  1.292
 1O9  C28  N27  aromatic  1.324  0.020  1.324
 1O9  C28  C29  aromatic  1.387  0.020  1.387
 1O9  N27  C26  aromatic  1.330  0.020  1.330
 1O9  C3   C2   single    1.544  0.020  1.544
 1O9  C3   C4   single    1.522  0.020  1.522
 1O9  C23  S22  aromatic  1.708  0.020  1.708
 1O9  C2   C9   single    1.540  0.020  1.540
 1O9  C2   N1   single    1.466  0.020  1.466
 1O9  C29  N30  aromatic  1.325  0.020  1.325
 1O9  C9   C10  single    1.533  0.020  1.533
 1O9  C21  C5   single    1.502  0.020  1.502
 1O9  C21  S22  aromatic  1.727  0.020  1.727
 1O9  C26  C4   single    1.500  0.020  1.500
 1O9  C26  C31  aromatic  1.394  0.020  1.394
 1O9  C4   C5   single    1.543  0.020  1.543
 1O9  N1   C5   single    1.453  0.020  1.453
 1O9  N1   C13  single    1.346  0.020  1.346
 1O9  O14  C13  double    1.221  0.020  1.221
 1O9  C13  C15  single    1.498  0.020  1.498
 1O9  N30  C31  aromatic  1.325  0.020  1.325
 1O9  C10  C12  single    1.527  0.020  1.527
 1O9  C10  C11  single    1.529  0.020  1.529
 1O9  C16  C15  aromatic  1.392  0.020  1.392
 1O9  C16  C17  aromatic  1.382  0.020  1.382
 1O9  C15  C20  aromatic  1.385  0.020  1.385
 1O9  C17  C18  aromatic  1.398  0.020  1.398
 1O9  C20  C19  aromatic  1.391  0.020  1.391
 1O9  C18  C19  aromatic  1.391  0.020  1.391
 1O9  C18  C32  single    1.524  0.020  1.524
 1O9  C33  C32  single    1.534  0.020  1.534
 1O9  C32  C34  single    1.535  0.020  1.535
 1O9  C32  C35  single    1.528  0.020  1.528
 1O9  C3   H1   single    0.970  0.020  1.090
 1O9  C3   H2   single    0.970  0.020  1.090
 1O9  C4   H3   single    0.970  0.020  1.090
 1O9  C5   H4   single    0.970  0.020  1.090
 1O9  C9   H6   single    0.970  0.020  1.090
 1O9  C9   H7   single    0.970  0.020  1.090
 1O9  C10  H8   single    0.970  0.020  1.090
 1O9  C11  H9   single    0.970  0.020  1.090
 1O9  C11  H10  single    0.970  0.020  1.090
 1O9  C11  H11  single    0.970  0.020  1.090
 1O9  C12  H12  single    0.970  0.020  1.090
 1O9  C12  H13  single    0.970  0.020  1.090
 1O9  C12  H14  single    0.970  0.020  1.090
 1O9  C16  H15  single    0.930  0.020  1.080
 1O9  C17  H16  single    0.930  0.020  1.080
 1O9  C19  H17  single    0.930  0.020  1.080
 1O9  C20  H18  single    0.930  0.020  1.080
 1O9  C23  H19  single    0.930  0.020  1.080
 1O9  C24  H20  single    0.930  0.020  1.080
 1O9  C28  H21  single    0.930  0.020  1.080
 1O9  C29  H22  single    0.930  0.020  1.080
 1O9  C31  H23  single    0.930  0.020  1.080
 1O9  C33  H24  single    0.970  0.020  1.090
 1O9  C33  H25  single    0.970  0.020  1.090
 1O9  C33  H26  single    0.970  0.020  1.090
 1O9  C34  H27  single    0.970  0.020  1.090
 1O9  C34  H28  single    0.970  0.020  1.090
 1O9  C34  H29  single    0.970  0.020  1.090
 1O9  C35  H30  single    0.970  0.020  1.090
 1O9  C35  H31  single    0.970  0.020  1.090
 1O9  C35  H32  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
 1O9  C13  N1   C5   122.66  3.000
 1O9  C13  N1   C2   122.98  3.000
 1O9  C5   N1   C2   114.04  3.000
 1O9  C9   C2   C6   109.16  3.000
 1O9  C9   C2   C3   111.92  3.000
 1O9  C6   C2   C3   107.74  3.000
 1O9  C9   C2   N1   114.54  3.000
 1O9  C3   C2   N1   102.25  3.000
 1O9  C6   C2   N1   110.91  3.000
 1O9  H2   C3   H1   107.61  3.000
 1O9  H2   C3   C4   112.16  3.000
 1O9  H1   C3   C4   110.28  3.000
 1O9  H2   C3   C2   112.13  3.000
 1O9  H1   C3   C2   109.79  3.000
 1O9  C4   C3   C2   104.87  3.000
 1O9  H3   C4   C26  106.18  3.000
 1O9  H3   C4   C5   106.35  3.000
 1O9  C26  C4   C5   112.82  3.000
 1O9  H3   C4   C3   109.54  3.000
 1O9  C5   C4   C3   102.73  3.000
 1O9  C26  C4   C3   118.65  3.000
 1O9  H4   C5   C21  107.98  3.000
 1O9  H4   C5   C4   109.18  3.000
 1O9  C21  C5   C4   112.09  3.000
 1O9  H4   C5   N1   110.63  3.000
 1O9  C4   C5   N1   102.15  3.000
 1O9  C21  C5   N1   114.67  3.000
 1O9  O8   C6   O7   126.94  3.000
 1O9  O8   C6   C2   118.75  3.000
 1O9  O7   C6   C2   114.26  3.000
 1O9  H7   C9   H6   105.91  3.000
 1O9  H7   C9   C10  108.14  3.000
 1O9  H6   C9   C10  107.66  3.000
 1O9  H7   C9   C2   109.16  3.000
 1O9  H6   C9   C2   105.13  3.000
 1O9  C10  C9   C2   119.97  3.000
 1O9  H8   C10  C12  108.52  3.000
 1O9  H8   C10  C11  106.90  3.000
 1O9  C12  C10  C11  109.38  3.000
 1O9  H8   C10  C9   109.29  3.000
 1O9  C11  C10  C9   108.39  3.000
 1O9  C12  C10  C9   114.12  3.000
 1O9  H11  C11  H10  107.83  3.000
 1O9  H11  C11  H9   107.59  3.000
 1O9  H10  C11  H9   107.56  3.000
 1O9  H11  C11  C10  111.43  3.000
 1O9  H10  C11  C10  111.31  3.000
 1O9  H9   C11  C10  110.93  3.000
 1O9  H14  C12  H13  107.11  3.000
 1O9  H14  C12  H12  107.60  3.000
 1O9  H13  C12  H12  107.39  3.000
 1O9  H14  C12  C10  110.59  3.000
 1O9  H13  C12  C10  113.17  3.000
 1O9  H12  C12  C10  110.75  3.000
 1O9  C15  C13  O14  120.38  3.000
 1O9  C15  C13  N1   115.36  3.000
 1O9  O14  C13  N1   124.25  3.000
 1O9  C20  C15  C16  119.05  3.000
 1O9  C20  C15  C13  122.74  3.000
 1O9  C16  C15  C13  118.20  3.000
 1O9  H15  C16  C17  120.20  3.000
 1O9  H15  C16  C15  119.56  3.000
 1O9  C17  C16  C15  120.21  3.000
 1O9  H16  C17  C18  120.03  3.000
 1O9  H16  C17  C16  118.34  3.000
 1O9  C18  C17  C16  121.62  3.000
 1O9  C32  C18  C19  123.06  3.000
 1O9  C32  C18  C17  119.56  3.000
 1O9  C19  C18  C17  117.36  3.000
 1O9  H17  C19  C20  118.04  3.000
 1O9  H17  C19  C18  120.53  3.000
 1O9  C20  C19  C18  121.43  3.000
 1O9  H18  C20  C19  119.32  3.000
 1O9  H18  C20  C15  120.37  3.000
 1O9  C19  C20  C15  120.29  3.000
 1O9  N25  C21  S22  114.20  3.000
 1O9  S22  C21  C5   119.83  3.000
 1O9  N25  C21  C5   125.87  3.000
 1O9  C23  S22  C21   89.55  3.000
 1O9  H19  C23  C24  128.42  3.000
 1O9  H19  C23  S22  122.21  3.000
 1O9  C24  C23  S22  109.37  3.000
 1O9  H20  C24  N25  119.73  3.000
 1O9  H20  C24  C23  124.58  3.000
 1O9  N25  C24  C23  115.69  3.000
 1O9  C24  N25  C21  111.19  3.000
 1O9  C31  C26  N27  120.10  3.000
 1O9  C31  C26  C4   124.04  3.000
 1O9  N27  C26  C4   115.84  3.000
 1O9  C28  N27  C26  117.83  3.000
 1O9  H21  C28  C29  120.86  3.000
 1O9  H21  C28  N27  117.55  3.000
 1O9  C29  C28  N27  121.59  3.000
 1O9  H22  C29  N30  117.84  3.000
 1O9  H22  C29  C28  120.98  3.000
 1O9  N30  C29  C28  121.18  3.000
 1O9  C31  N30  C29  117.13  3.000
 1O9  H23  C31  N30  116.58  3.000
 1O9  H23  C31  C26  121.25  3.000
 1O9  N30  C31  C26  122.16  3.000
 1O9  C35  C32  C34  108.27  3.000
 1O9  C35  C32  C33  108.41  3.000
 1O9  C34  C32  C33  109.45  3.000
 1O9  C35  C32  C18  112.41  3.000
 1O9  C34  C32  C18  108.64  3.000
 1O9  C33  C32  C18  109.62  3.000
 1O9  H26  C33  H25  107.86  3.000
 1O9  H26  C33  H24  107.80  3.000
 1O9  H25  C33  H24  107.32  3.000
 1O9  H26  C33  C32  111.16  3.000
 1O9  H25  C33  C32  110.45  3.000
 1O9  H24  C33  C32  112.06  3.000
 1O9  H29  C34  H28  107.70  3.000
 1O9  H29  C34  H27  107.54  3.000
 1O9  H28  C34  H27  108.06  3.000
 1O9  H29  C34  C32  112.02  3.000
 1O9  H28  C34  C32  110.32  3.000
 1O9  H27  C34  C32  111.04  3.000
 1O9  H32  C35  H31  107.28  3.000
 1O9  H32  C35  H30  108.09  3.000
 1O9  H31  C35  H30  107.41  3.000
 1O9  H32  C35  C32  112.00  3.000
 1O9  H31  C35  C32  109.68  3.000
 1O9  H30  C35  C32  112.16  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
 1O9  CONST_01  C18  C17  C16  C15    0.00   0.0  0
 1O9  CONST_02  C18  C19  C20  C15    0.00   0.0  0
 1O9  CONST_03  C19  C20  C15  C16    0.00   0.0  0
 1O9  CONST_04  C19  C18  C17  C16    0.00   0.0  0
 1O9  CONST_05  C20  C15  C16  C17    0.00   0.0  0
 1O9  CONST_06  C20  C19  C18  C17    0.00   0.0  0
 1O9  CONST_07  C23  C24  N25  C21    0.00   0.0  0
 1O9  CONST_08  C24  C23  S22  C21    0.00   0.0  0
 1O9  CONST_09  N25  C24  C23  S22    0.00   0.0  0
 1O9  CONST_10  C24  N25  C21  S22    0.00   0.0  0
 1O9  CONST_11  N25  C21  S22  C23    0.00   0.0  0
 1O9  CONST_12  C29  C28  N27  C26    0.00   0.0  0
 1O9  CONST_13  C29  N30  C31  C26    0.00   0.0  0
 1O9  CONST_14  N30  C29  C28  N27    0.00   0.0  0
 1O9  CONST_15  N30  C31  C26  N27    0.00   0.0  0
 1O9  CONST_16  C31  C26  N27  C28    0.00   0.0  0
 1O9  CONST_17  C31  N30  C29  C28    0.00   0.0  0
 1O9  CONST_18  C28  N27  C26  C4   180.00   0.0  0
 1O9  CONST_19  N30  C31  C26  C4   180.00   0.0  0
 1O9  CONST_20  C24  N25  C21  C5   180.00   0.0  0
 1O9  CONST_21  C23  S22  C21  C5   180.00   0.0  0
 1O9  CONST_22  C17  C16  C15  C13  180.00   0.0  0
 1O9  CONST_23  C19  C20  C15  C13  180.00   0.0  0
 1O9  CONST_24  C32  C18  C17  C16  180.00   0.0  0
 1O9  CONST_25  C32  C18  C19  C20  180.00   0.0  0
 1O9  CONST_27  C15  C13  N1   C5     0.00   0.0  0
 1O9  CONST_28  H23  C31  C26  C4     0.00   0.0  0
 1O9  CONST_29  H16  C17  C16  C15  180.00   0.0  0
 1O9  CONST_30  H17  C19  C20  C15  180.00   0.0  0
 1O9  CONST_31  H18  C20  C15  C16  180.00   0.0  0
 1O9  CONST_32  H15  C16  C17  C18  180.00   0.0  0
 1O9  CONST_33  H20  C24  N25  C21  180.00   0.0  0
 1O9  CONST_34  H19  C23  S22  C21  180.00   0.0  0
 1O9  CONST_35  H21  C28  N27  C26  180.00   0.0  0
 1O9  CONST_36  H22  C29  C28  N27  180.00   0.0  0
 1O9  CONST_38  O14  C13  N1   C5   180.00   0.0  0
 1O9  Var_01    C16  C15  C13  N1   -92.02  30.0  2
 1O9  Var_02    C33  C32  C18  C17  -60.04  30.0  2
 1O9  Var_03    C12  C10  C9   C2   -71.40  30.0  3
 1O9  Var_04    H24  C33  C32  C18   57.34  30.0  3
 1O9  Var_05    H27  C34  C32  C18   58.58  30.0  3
 1O9  Var_06    H30  C35  C32  C18   60.64  30.0  3
 1O9  Var_07    H12  C12  C10  C9   -53.32  30.0  3
 1O9  Var_08    H9   C11  C10  C9    59.75  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
 1O9  chir_01  C2  C3  C9   N1   positiv
 1O9  chir_02  C4  C5  C26  C3   negativ
 1O9  chir_03  C5  N1  C4   C21  positiv

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
 1O9  plan-1  C5   0.020
 1O9  plan-1  C21  0.020
 1O9  plan-1  S22  0.020
 1O9  plan-1  C23  0.020
 1O9  plan-1  C24  0.020
 1O9  plan-1  N25  0.020
 1O9  plan-1  H19  0.020
 1O9  plan-1  H20  0.020
 1O9  plan-2  C13  0.020
 1O9  plan-2  C15  0.020
 1O9  plan-2  C16  0.020
 1O9  plan-2  C17  0.020
 1O9  plan-2  C18  0.020
 1O9  plan-2  C19  0.020
 1O9  plan-2  C20  0.020
 1O9  plan-2  C32  0.020
 1O9  plan-2  H15  0.020
 1O9  plan-2  H16  0.020
 1O9  plan-2  H17  0.020
 1O9  plan-2  H18  0.020
 1O9  plan-3  C4   0.020
 1O9  plan-3  C26  0.020
 1O9  plan-3  N27  0.020
 1O9  plan-3  C28  0.020
 1O9  plan-3  C29  0.020
 1O9  plan-3  N30  0.020
 1O9  plan-3  C31  0.020
 1O9  plan-3  H21  0.020
 1O9  plan-3  H22  0.020
 1O9  plan-3  H23  0.020
 1O9  plan-4  N1   0.020
 1O9  plan-4  C2   0.020
 1O9  plan-4  C5   0.020
 1O9  plan-4  C13  0.020
 1O9  plan-4  O14  0.020
 1O9  plan-4  C15  0.020
 1O9  plan-5  C2   0.020
 1O9  plan-5  C6   0.020
 1O9  plan-5  O7   0.020
 1O9  plan-5  O8   0.020

