# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 22 22:40:21 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: (3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4R)-7-fluoro-1,1-dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@@H]1CN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CCOC3)[S](=O)(=O)c4ccc(F)cc4C1
#
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
 23L  23L  '(3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4R)-7-fluoro-1,1-dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate'  ligand  72  37  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_23L
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
 23L  C1   C  CR16  0  -0.427   3.7763   3.6471   1.4947
 23L  C2   C  CR6   0   0.572   4.2175   3.8193   0.1979
 23L  C3   C  CR16  0  -0.494   4.2782   2.7786  -0.7054
 23L  C4   C  CR6   0   0.248   3.8874   1.4932  -0.3353
 23L  C5   C  CR6   0  -0.261   3.4409   1.3163   0.9784
 23L  C6   C  CR16  0  -0.216   3.3856   2.3779   1.8775
 23L  F7   F  F     0  -0.305   4.6007   5.0372  -0.1998
 23L  C8   C  CH2   0  -0.542   3.9460   0.4120  -1.3812
 23L  S9   S  S     0   1.370   2.9569  -0.2573   1.6503
 23L  N10  N  N     0  -0.610   2.4346  -1.1390   0.3756
 23L  O11  O  OS    0  -0.650   4.1449  -0.8707   2.2289
 23L  O12  O  OS    0  -0.648   1.8170  -0.0175   2.5261
 23L  C13  C  CH2   0  -0.323   1.0428  -1.5806   0.3469
 23L  C14  C  CH2   0  -0.256   3.4361  -1.8411  -0.4264
 23L  C15  C  CH1   0  -0.264   4.5533  -0.9247  -0.9261
 23L  C16  C  CH1   0  -0.241   5.3498  -1.5950  -2.0625
 23L  C17  C  CH1   0   0.031   0.0991  -0.5213  -0.2121
 23L  C18  C  CH1   0  -0.099  -1.3675  -0.9027   0.0253
 23L  O19  O  OH1   0  -0.653   0.3676  -0.2202  -1.5617
 23L  N20  N  NH1   0  -0.660  -2.2225   0.1734  -0.4175
 23L  C21  C  CH2   0  -0.557  -1.7783  -2.2292  -0.6381
 23L  C22  C  CR6   0   0.147  -3.2290  -2.5432  -0.4016
 23L  C23  C  CR16  0  -0.309  -4.1933  -2.2350  -1.3571
 23L  C24  C  CR16  0  -0.244  -5.5386  -2.4856  -1.1184
 23L  C25  C  CR16  0  -0.270  -5.9380  -3.0475   0.0864
 23L  C26  C  CR16  0  -0.241  -4.9840  -3.3590   1.0474
 23L  C27  C  CR16  0  -0.290  -3.6420  -3.1078   0.8030
 23L  C28  C  C     0   0.759  -3.2631   0.6197   0.3129
 23L  O29  O  O2    0  -0.492  -4.0555   1.4084  -0.4228
 23L  O30  O  O     0  -0.510  -3.4620   0.3725   1.4842
 23L  C31  C  CR15  0  -0.007  -5.1757   1.9891   0.2445
 23L  C32  C  CH2   0  -0.190  -6.2715   0.9700   0.6182
 23L  O33  O  O     0  -0.492  -7.4006   1.2759  -0.1758
 23L  C34  C  CH2   0  -0.188  -7.3493   2.6646  -0.4327
 23L  C35  C  CH2   0  -0.505  -5.8812   2.9375  -0.7238
 23L  C36  C  CH3   0  -0.656   6.6346  -0.8224  -2.3550
 23L  C37  C  CH3   0  -0.670   5.7067  -3.0476  -1.7487
 23L  H1   H  HCR6  0   0.293   3.7354   4.4757   2.1880
 23L  H2   H  HCR6  0   0.285   4.6287   2.9659  -1.7126
 23L  H3   H  HCR6  0   0.290   3.0326   2.2269   2.8887
 23L  H4   H  HCH2  0   0.280   2.9330   0.2395  -1.7582
 23L  H5   H  HCH2  0   0.271   4.5115   0.8064  -2.2251
 23L  H6   H  HCH2  0   0.272   1.0231  -2.4777  -0.2752
 23L  H7   H  HCH2  0   0.271   0.7043  -1.8991   1.3339
 23L  H8   H  HCH2  0   0.265   3.8355  -2.7000   0.1166
 23L  H9   H  HCH2  0   0.260   2.8981  -2.2227  -1.2961
 23L  H10  H  HCH1  0   0.248   5.2649  -0.7456  -0.1123
 23L  H11  H  HCH1  0   0.225   4.7205  -1.5834  -2.9614
 23L  H12  H  HCH1  0   0.252   0.2652   0.4126   0.3312
 23L  H13  H  HCH1  0   0.271  -1.4992  -1.0011   1.1043
 23L  H14  H  HOH1  0   0.449   0.3656  -1.0309  -2.0816
 23L  H15  H  HNH1  0   0.393  -2.1939   0.4110  -1.3977
 23L  H16  H  HCH2  0   0.249  -1.5878  -2.1801  -1.7144
 23L  H17  H  HCH2  0   0.268  -1.1590  -3.0380  -0.2429
 23L  H18  H  HCR6  0   0.246  -3.8886  -1.7968  -2.3003
 23L  H19  H  HCR6  0   0.252  -6.2744  -2.2409  -1.8738
 23L  H20  H  HCR6  0   0.253  -6.9855  -3.2431   0.2763
 23L  H21  H  HCR6  0   0.252  -5.2874  -3.7999   1.9885
 23L  H22  H  HCR6  0   0.243  -2.9035  -3.3494   1.5591
 23L  H23  H  HCR5  0   0.259  -4.8269   2.5186   1.1327
 23L  H24  H  HCH2  0   0.249  -5.9787  -0.0636   0.4269
 23L  H25  H  HCH2  0   0.214  -6.5092   1.0665   1.6842
 23L  H26  H  HCH2  0   0.242  -8.0081   2.8949  -1.2702
 23L  H27  H  HCH2  0   0.209  -7.6894   3.2422   0.4380
 23L  H28  H  HCH2  0   0.257  -5.6032   3.9800  -0.5762
 23L  H29  H  HCH2  0   0.253  -5.6464   2.6619  -1.7537
 23L  H30  H  HCH3  0   0.219   7.3008  -0.8522  -1.4900
 23L  H31  H  HCH3  0   0.232   7.1667  -1.2641  -3.1989
 23L  H32  H  HCH3  0   0.229   6.4596   0.2259  -2.5998
 23L  H33  H  HCH3  0   0.220   6.2693  -3.1176  -0.8143
 23L  H34  H  HCH3  0   0.235   4.8309  -3.6904  -1.6629
 23L  H35  H  HCH3  0   0.235   6.3323  -3.4625  -2.5399

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
 23L  C1   C6   aromatic  1.382  0.020  1.382
 23L  C1   C2   aromatic  1.381  0.020  1.381
 23L  F7   C2   single    1.337  0.020  1.337
 23L  C26  C27  aromatic  1.387  0.020  1.387
 23L  C26  C25  aromatic  1.389  0.020  1.389
 23L  C27  C22  aromatic  1.393  0.020  1.393
 23L  C6   C5   aromatic  1.392  0.020  1.392
 23L  C25  C24  aromatic  1.388  0.020  1.388
 23L  C22  C21  single    1.503  0.020  1.503
 23L  C22  C23  aromatic  1.392  0.020  1.392
 23L  C24  C23  aromatic  1.389  0.020  1.389
 23L  C2   C3   aromatic  1.379  0.020  1.379
 23L  C21  C18  single    1.539  0.020  1.539
 23L  O11  S9   double    1.457  0.020  1.457
 23L  C5   S9   single    1.778  0.020  1.778
 23L  C5   C4   aromatic  1.399  0.020  1.399
 23L  O19  C17  single    1.409  0.020  1.409
 23L  C3   C4   aromatic  1.393  0.020  1.393
 23L  C13  C17  single    1.525  0.020  1.525
 23L  C13  N10  single    1.461  0.020  1.461
 23L  C18  C17  single    1.534  0.020  1.534
 23L  C18  N20  single    1.444  0.020  1.444
 23L  S9   N10  single    1.636  0.020  1.636
 23L  S9   O12  double    1.457  0.020  1.457
 23L  C4   C8   single    1.505  0.020  1.505
 23L  N20  C28  single    1.347  0.020  1.347
 23L  N10  C14  single    1.463  0.020  1.463
 23L  C28  O29  single    1.338  0.020  1.338
 23L  C28  O30  double    1.214  0.020  1.214
 23L  C8   C15  single    1.537  0.020  1.537
 23L  C14  C15  single    1.529  0.020  1.529
 23L  O29  C31  single    1.427  0.020  1.427
 23L  C15  C16  single    1.541  0.020  1.541
 23L  C31  C32  single    1.542  0.020  1.542
 23L  C31  C35  single    1.528  0.020  1.528
 23L  C32  O33  single    1.414  0.020  1.414
 23L  C16  C36  single    1.527  0.020  1.527
 23L  C16  C37  single    1.528  0.020  1.528
 23L  O33  C34  single    1.413  0.020  1.413
 23L  C35  C34  single    1.521  0.020  1.521
 23L  C1   H1   single    0.930  0.020  1.080
 23L  C3   H2   single    0.930  0.020  1.080
 23L  C6   H3   single    0.930  0.020  1.080
 23L  C8   H4   single    0.970  0.020  1.090
 23L  C8   H5   single    0.970  0.020  1.090
 23L  C13  H6   single    0.970  0.020  1.090
 23L  C13  H7   single    0.970  0.020  1.090
 23L  C14  H8   single    0.970  0.020  1.090
 23L  C14  H9   single    0.970  0.020  1.090
 23L  C15  H10  single    0.970  0.020  1.090
 23L  C16  H11  single    0.970  0.020  1.090
 23L  C17  H12  single    0.970  0.020  1.090
 23L  C18  H13  single    0.970  0.020  1.090
 23L  O19  H14  single    0.850  0.020  0.980
 23L  N20  H15  single    0.860  0.020  1.020
 23L  C21  H16  single    0.970  0.020  1.090
 23L  C21  H17  single    0.970  0.020  1.090
 23L  C23  H18  single    0.930  0.020  1.080
 23L  C24  H19  single    0.930  0.020  1.080
 23L  C25  H20  single    0.930  0.020  1.080
 23L  C26  H21  single    0.930  0.020  1.080
 23L  C27  H22  single    0.930  0.020  1.080
 23L  C31  H23  single    0.970  0.020  1.090
 23L  C32  H24  single    0.970  0.020  1.090
 23L  C32  H25  single    0.970  0.020  1.090
 23L  C34  H26  single    0.970  0.020  1.090
 23L  C34  H27  single    0.970  0.020  1.090
 23L  C35  H28  single    0.970  0.020  1.090
 23L  C35  H29  single    0.970  0.020  1.090
 23L  C36  H30  single    0.970  0.020  1.090
 23L  C36  H31  single    0.970  0.020  1.090
 23L  C36  H32  single    0.970  0.020  1.090
 23L  C37  H33  single    0.970  0.020  1.090
 23L  C37  H34  single    0.970  0.020  1.090
 23L  C37  H35  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
 23L  H1   C1   C6   121.03  3.000
 23L  H1   C1   C2   121.26  3.000
 23L  C6   C1   C2   117.71  3.000
 23L  F7   C2   C3   118.67  3.000
 23L  C3   C2   C1   122.35  3.000
 23L  F7   C2   C1   118.98  3.000
 23L  H2   C3   C4   119.83  3.000
 23L  H2   C3   C2   119.53  3.000
 23L  C4   C3   C2   120.64  3.000
 23L  C8   C4   C5   125.03  3.000
 23L  C8   C4   C3   117.84  3.000
 23L  C5   C4   C3   117.10  3.000
 23L  S9   C5   C6   114.83  3.000
 23L  S9   C5   C4   123.62  3.000
 23L  C6   C5   C4   121.51  3.000
 23L  H3   C6   C5   120.68  3.000
 23L  H3   C6   C1   118.65  3.000
 23L  C5   C6   C1   120.67  3.000
 23L  H5   C8   H4   105.70  3.000
 23L  H5   C8   C15  109.82  3.000
 23L  H4   C8   C15  109.30  3.000
 23L  H5   C8   C4   107.35  3.000
 23L  H4   C8   C4   108.45  3.000
 23L  C15  C8   C4   115.74  3.000
 23L  O12  S9   O11  117.93  3.000
 23L  O12  S9   N10  107.90  3.000
 23L  O11  S9   N10  110.06  3.000
 23L  O12  S9   C5   107.12  3.000
 23L  N10  S9   C5   105.63  3.000
 23L  O11  S9   C5   107.50  3.000
 23L  C14  N10  C13  119.78  3.000
 23L  C14  N10  S9   117.87  3.000
 23L  C13  N10  S9   118.86  3.000
 23L  H7   C13  H6   105.66  3.000
 23L  H7   C13  C17  110.03  3.000
 23L  H6   C13  C17  110.54  3.000
 23L  H7   C13  N10  111.48  3.000
 23L  H6   C13  N10  106.07  3.000
 23L  C17  C13  N10  112.77  3.000
 23L  H9   C14  H8   107.55  3.000
 23L  H9   C14  C15  108.02  3.000
 23L  H8   C14  C15  111.51  3.000
 23L  H9   C14  N10  105.49  3.000
 23L  H8   C14  N10  110.82  3.000
 23L  C15  C14  N10  113.07  3.000
 23L  H10  C15  C16  106.45  3.000
 23L  H10  C15  C14  109.25  3.000
 23L  C16  C15  C14  110.97  3.000
 23L  H10  C15  C8   109.53  3.000
 23L  C16  C15  C8   111.35  3.000
 23L  C14  C15  C8   109.23  3.000
 23L  H11  C16  C37  108.19  3.000
 23L  H11  C16  C36  108.67  3.000
 23L  C37  C16  C36  108.88  3.000
 23L  H11  C16  C15  107.64  3.000
 23L  C37  C16  C15  112.50  3.000
 23L  C36  C16  C15  110.85  3.000
 23L  H12  C17  O19  105.35  3.000
 23L  H12  C17  C18  106.30  3.000
 23L  O19  C17  C18  112.57  3.000
 23L  H12  C17  C13  108.50  3.000
 23L  C18  C17  C13  111.24  3.000
 23L  O19  C17  C13  112.44  3.000
 23L  H13  C18  C21  108.44  3.000
 23L  H13  C18  N20  107.39  3.000
 23L  C21  C18  N20  110.61  3.000
 23L  H13  C18  C17  106.91  3.000
 23L  N20  C18  C17  109.47  3.000
 23L  C21  C18  C17  113.75  3.000
 23L  H14  O19  C17  109.69  3.000
 23L  H15  N20  C28  118.06  3.000
 23L  H15  N20  C18  117.17  3.000
 23L  C28  N20  C18  122.54  3.000
 23L  H17  C21  H16  106.88  3.000
 23L  H17  C21  C22  109.61  3.000
 23L  H16  C21  C22  109.40  3.000
 23L  H17  C21  C18  109.31  3.000
 23L  H16  C21  C18  109.81  3.000
 23L  C22  C21  C18  111.71  3.000
 23L  C27  C22  C23  118.55  3.000
 23L  C23  C22  C21  120.95  3.000
 23L  C27  C22  C21  120.46  3.000
 23L  H18  C23  C24  119.66  3.000
 23L  H18  C23  C22  119.48  3.000
 23L  C24  C23  C22  120.86  3.000
 23L  H19  C24  C25  120.11  3.000
 23L  H19  C24  C23  119.84  3.000
 23L  C25  C24  C23  120.05  3.000
 23L  H20  C25  C26  120.17  3.000
 23L  H20  C25  C24  120.26  3.000
 23L  C26  C25  C24  119.57  3.000
 23L  H21  C26  C27  119.87  3.000
 23L  H21  C26  C25  120.01  3.000
 23L  C27  C26  C25  120.11  3.000
 23L  H22  C27  C26  119.72  3.000
 23L  H22  C27  C22  119.44  3.000
 23L  C26  C27  C22  120.85  3.000
 23L  O30  C28  O29  123.61  3.000
 23L  O30  C28  N20  125.61  3.000
 23L  O29  C28  N20  110.76  3.000
 23L  C31  O29  C28  116.58  3.000
 23L  H23  C31  C35  111.23  3.000
 23L  H23  C31  C32  110.52  3.000
 23L  C35  C31  C32  103.63  3.000
 23L  H23  C31  O29  109.09  3.000
 23L  C35  C31  O29  108.58  3.000
 23L  C32  C31  O29  113.71  3.000
 23L  H25  C32  H24  108.18  3.000
 23L  H25  C32  O33  110.72  3.000
 23L  H24  C32  O33  108.72  3.000
 23L  H25  C32  C31  109.35  3.000
 23L  H24  C32  C31  113.13  3.000
 23L  O33  C32  C31  106.76  3.000
 23L  C34  O33  C32  106.60  3.000
 23L  H27  C34  H26  108.10  3.000
 23L  H27  C34  C35  110.86  3.000
 23L  H26  C34  C35  113.47  3.000
 23L  H27  C34  O33  111.17  3.000
 23L  H26  C34  O33  108.98  3.000
 23L  C35  C34  O33  104.25  3.000
 23L  H29  C35  H28  108.34  3.000
 23L  H29  C35  C34  110.05  3.000
 23L  H28  C35  C34  113.09  3.000
 23L  H29  C35  C31  109.99  3.000
 23L  H28  C35  C31  112.98  3.000
 23L  C34  C35  C31  102.29  3.000
 23L  H32  C36  H31  107.09  3.000
 23L  H32  C36  H30  107.57  3.000
 23L  H31  C36  H30  107.69  3.000
 23L  H32  C36  C16  113.22  3.000
 23L  H31  C36  C16  110.70  3.000
 23L  H30  C36  C16  110.34  3.000
 23L  H35  C37  H34  107.08  3.000
 23L  H35  C37  H33  107.49  3.000
 23L  H34  C37  H33  107.97  3.000
 23L  H35  C37  C16  110.28  3.000
 23L  H34  C37  C16  112.90  3.000
 23L  H33  C37  C16  110.90  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
 23L  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 23L  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 23L  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 23L  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 23L  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 23L  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 23L  CONST_07  C25  C26  C27  C22     0.00   0.0  0
 23L  CONST_08  C25  C24  C23  C22     0.00   0.0  0
 23L  CONST_09  C26  C27  C22  C23     0.00   0.0  0
 23L  CONST_10  C26  C25  C24  C23     0.00   0.0  0
 23L  CONST_11  C27  C26  C25  C24     0.00   0.0  0
 23L  CONST_12  C27  C22  C23  C24     0.00   0.0  0
 23L  CONST_13  F7   C2   C3   C4    180.00   0.0  0
 23L  CONST_14  F7   C2   C1   C6    180.00   0.0  0
 23L  CONST_15  C26  C27  C22  C21   180.00   0.0  0
 23L  CONST_16  C24  C23  C22  C21   180.00   0.0  0
 23L  CONST_17  H2   C3   C2   C1    180.00   0.0  0
 23L  CONST_18  H3   C6   C1   C2    180.00   0.0  0
 23L  CONST_19  H1   C1   C2   C3    180.00   0.0  0
 23L  CONST_20  H21  C26  C27  C22   180.00   0.0  0
 23L  CONST_21  H19  C24  C23  C22   180.00   0.0  0
 23L  CONST_22  H22  C27  C22  C23   180.00   0.0  0
 23L  CONST_23  H20  C25  C24  C23   180.00   0.0  0
 23L  CONST_24  H18  C23  C24  C25   180.00   0.0  0
 23L  Var_01    C15  C8   C4   C3    135.41  30.0  1
 23L  Var_02    N10  S9   C5   C4    -27.54  30.0  1
 23L  Var_03    C14  N10  S9   C5     83.61  30.0  1
 23L  Var_04    C15  C14  N10  S9    -53.40  30.0  1
 23L  Var_05    O33  C34  C35  C31   -36.55  30.0  1
 23L  Var_06    C35  C34  O33  C32    41.59  30.0  1
 23L  Var_07    H24  C32  O33  C34  -151.48  30.0  1
 23L  Var_08    C17  C13  N10  S9     84.46  30.0  2
 23L  Var_09    C27  C22  C21  C18   -80.53  30.0  3
 23L  Var_10    H30  C36  C16  C15    64.26  30.0  3
 23L  Var_11    H33  C37  C16  C15   -56.77  30.0  3
 23L  Var_12    O29  C28  N20  C18  -166.86  30.0  2

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
 23L  chir_01  C15  C8   C14  C16  negativ
 23L  chir_02  C17  O19  C13  C18  positiv
 23L  chir_03  C18  N20  C21  C17  negativ
 23L  chir_04  C31  O29  C32  C35  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
 23L  plan-1  C21  0.020
 23L  plan-1  C22  0.020
 23L  plan-1  C23  0.020
 23L  plan-1  C24  0.020
 23L  plan-1  C25  0.020
 23L  plan-1  C26  0.020
 23L  plan-1  C27  0.020
 23L  plan-1  H18  0.020
 23L  plan-1  H19  0.020
 23L  plan-1  H20  0.020
 23L  plan-1  H21  0.020
 23L  plan-1  H22  0.020
 23L  plan-2  C1   0.020
 23L  plan-2  C2   0.020
 23L  plan-2  C3   0.020
 23L  plan-2  C4   0.020
 23L  plan-2  C5   0.020
 23L  plan-2  C6   0.020
 23L  plan-2  F7   0.020
 23L  plan-2  C8   0.020
 23L  plan-2  S9   0.020
 23L  plan-2  H1   0.020
 23L  plan-2  H2   0.020
 23L  plan-2  H3   0.020
 23L  plan-3  S9   0.020
 23L  plan-3  N10  0.020
 23L  plan-3  C13  0.020
 23L  plan-3  C14  0.020
 23L  plan-4  N20  0.020
 23L  plan-4  C28  0.020
 23L  plan-4  O29  0.020
 23L  plan-4  O30  0.020

