# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 12:31:34 2020
#   Inital geometry file: a 177 line input string
#   Ligand name: N-({4-[(carboxymethyl)carbamoyl]phenyl}carbonyl)-L-valyl-N-[(1S)-3,3,3-trifluoro-1-(1-methylethyl)-2-oxopropyl]-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)NCC(O)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F
#
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
 FR1  FR1  N-({4-[(carboxymethyl)carbamoyl]phenyl}carbonyl)-L-valyl-N-[(1S)-3,3,3-trifluoro-1-(1-methylethyl)-2-oxopropyl]-L-prolinamide  ligand  72  40  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FR1
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
 FR1  C1    C  CR16   0  -0.279  -3.7017  -0.2557  -0.5452
 FR1  C2    C  CR16   0  -0.276  -4.8458   0.5089  -0.3804
 FR1  C3    C  CR6    0  -0.029  -6.0323  -0.0782   0.0496
 FR1  C4    C  C      0   0.532  -7.3042   0.6962   0.2196
 FR1  N5    N  NH1    0  -0.644  -7.1699   1.9951   0.4878
 FR1  O6    O  O      0  -0.500  -8.3927   0.1397   0.1166
 FR1  C7    C  CR16   0  -0.260  -6.0561  -1.4497   0.2904
 FR1  C8    C  CR16   0  -0.258  -4.9138  -2.2125   0.1292
 FR1  C9    C  CR6    0  -0.029  -3.7204  -1.6222  -0.2798
 FR1  C10   C  C      0   0.546  -2.5226  -2.5019  -0.4575
 FR1  O11   O  O      0  -0.488  -2.6489  -3.7034  -0.6539
 FR1  N12   N  NH1    0  -0.665  -1.3297  -1.8944  -0.3738
 FR1  C13   C  CH1    0  -0.169  -0.0766  -2.5871  -0.5705
 FR1  C14   C  CH1    0  -0.231   0.3024  -2.6520  -2.0717
 FR1  C15   C  CH3    0  -0.667   0.5069  -1.2808  -2.7044
 FR1  C16   C  CH3    0  -0.679   1.5098  -3.5463  -2.3250
 FR1  C17   C  C      0   0.580   0.9729  -1.8438   0.2447
 FR1  O18   O  O      0  -0.490   0.9310  -0.6200   0.3220
 FR1  N19   N  NR5    0  -0.482   1.9508  -2.5423   0.8354
 FR1  C20   C  CR15   0  -0.176   3.0211  -1.8163   1.5001
 FR1  C21   C  CH2    0  -0.476   3.9449  -2.9257   2.0158
 FR1  C22   C  CH2    0  -0.473   2.9979  -4.1031   2.2120
 FR1  C23   C  CH2    0  -0.282   2.0621  -3.9880   1.0178
 FR1  C24   C  C      0   0.582   3.7346  -0.8998   0.5147
 FR1  O25   O  O      0  -0.477   4.0283  -1.2715  -0.6083
 FR1  N26   N  NH1    0  -0.645   4.0669   0.3039   1.0113
 FR1  C27   C  CH1    0  -0.192   4.7093   1.3100   0.2035
 FR1  C28   C  CH1    0  -0.245   3.6773   2.1261  -0.6256
 FR1  C29   C  CH3    0  -0.672   2.6305   2.8113   0.2434
 FR1  C30   C  CH3    0  -0.676   4.3261   3.1151  -1.5880
 FR1  C31   C  C      0   0.203   5.5282   2.1886   1.1221
 FR1  O32   O  O      0  -0.334   5.2025   2.4542   2.2459
 FR1  C33   C  CT     0   0.992   6.8706   2.7863   0.6434
 FR1  F34   F  F      0  -0.295   7.8296   2.4339   1.4952
 FR1  F35   F  F      0  -0.288   7.2293   2.3766  -0.5709
 FR1  F36   F  F      0  -0.301   6.7986   4.1169   0.6289
 FR1  C37   C  CH2    0  -0.412  -8.2779   2.9009   0.6475
 FR1  C38   C  C      0   0.401  -7.7704   4.3298   0.9318
 FR1  O39   O  O      0  -0.598  -6.5383   4.4790   1.0478
 FR1  O40   O  OC    -1  -0.607  -8.6529   5.1992   1.0213
 FR1  HC1   H  HCR6   0   0.258  -2.8094   0.2328  -0.9157
 FR1  HC2   H  HCR6   0   0.262  -4.7999   1.5624  -0.6242
 FR1  HN5   H  HNH1   0   0.392  -6.2673   2.4167   0.6579
 FR1  HC7   H  HCR6   0   0.263  -6.9743  -1.9236   0.6100
 FR1  HC8   H  HCR6   0   0.264  -4.9496  -3.2755   0.3250
 FR1  H12   H  HNH1   0   0.405  -1.2712  -0.9132  -0.1495
 FR1  H13   H  HCH1   0   0.277  -0.2001  -3.6114  -0.2149
 FR1  H14   H  HCH1   0   0.245  -0.5615  -3.1218  -2.5523
 FR1  H151  H  HCH3   0   0.231   0.6143  -1.3914  -3.7843
 FR1  H152  H  HCH3   0   0.224  -0.3360  -0.6109  -2.5301
 FR1  H153  H  HCH3   0   0.232   1.4096  -0.7936  -2.3335
 FR1  H161  H  HCH3   0   0.234   2.4200  -3.1300  -1.8917
 FR1  H162  H  HCH3   0   0.229   1.3644  -4.5501  -1.9224
 FR1  H163  H  HCH3   0   0.240   1.6764  -3.6474  -3.3982
 FR1  H20   H  HCR5   0   0.280   2.6195  -1.2375   2.3385
 FR1  H211  H  HCH2   0   0.268   4.4619  -2.6269   2.9258
 FR1  H212  H  HCH2   0   0.253   4.6969  -3.1719   1.2634
 FR1  H221  H  HCH2   0   0.247   2.4376  -3.9949   3.1428
 FR1  H222  H  HCH2   0   0.261   3.5131  -5.0622   2.2377
 FR1  H231  H  HCH2   0   0.264   1.0899  -4.4410   1.2061
 FR1  H232  H  HCH2   0   0.250   2.5002  -4.4619   0.1372
 FR1  H26   H  HNH1   0   0.406   3.6931   0.5723   1.9081
 FR1  H27   H  HCH1   0   0.304   5.3717   0.8007  -0.4985
 FR1  H28   H  HCH1   0   0.265   3.1696   1.3670  -1.2277
 FR1  H291  H  HCH3   0   0.224   3.0600   3.5867   0.8804
 FR1  H292  H  HCH3   0   0.244   1.8921   3.2958  -0.3963
 FR1  H293  H  HCH3   0   0.241   2.0917   2.1028   0.8718
 FR1  H301  H  HCH3   0   0.240   5.0864   2.6461  -2.2130
 FR1  H302  H  HCH3   0   0.250   3.5654   3.5228  -2.2538
 FR1  H303  H  HCH3   0   0.218   4.7757   3.9659  -1.0731
 FR1  H371  H  HCH2   0   0.244  -8.9024   2.9107  -0.2503
 FR1  H372  H  HCH2   0   0.244  -8.9259   2.5857   1.4719

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
 FR1  C1   C2    aromatic  1.386  0.020  1.386
 FR1  C1   C9    aromatic  1.392  0.020  1.392
 FR1  C1   HC1   single    0.930  0.020  1.080
 FR1  C2   C3    aromatic  1.392  0.020  1.392
 FR1  C2   HC2   single    0.930  0.020  1.080
 FR1  C3   C4    single    1.499  0.020  1.499
 FR1  C3   C7    aromatic  1.393  0.020  1.393
 FR1  C4   N5    single    1.333  0.020  1.333
 FR1  C4   O6    double    1.227  0.020  1.227
 FR1  N5   C37   single    1.440  0.020  1.440
 FR1  N5   HN5   single    0.860  0.020  1.020
 FR1  C7   C8    aromatic  1.383  0.020  1.383
 FR1  C7   HC7   single    0.930  0.020  1.080
 FR1  C8   C9    aromatic  1.393  0.020  1.393
 FR1  C8   HC8   single    0.930  0.020  1.080
 FR1  C9   C10   single    1.497  0.020  1.497
 FR1  C10  O11   double    1.224  0.020  1.224
 FR1  C10  N12   single    1.341  0.020  1.341
 FR1  N12  C13   single    1.445  0.020  1.445
 FR1  N12  H12   single    0.860  0.020  1.020
 FR1  C13  C14   single    1.550  0.020  1.550
 FR1  C13  C17   single    1.523  0.020  1.523
 FR1  C13  H13   single    0.970  0.020  1.090
 FR1  C14  C15   single    1.524  0.020  1.524
 FR1  C14  C16   single    1.524  0.020  1.524
 FR1  C14  H14   single    0.970  0.020  1.090
 FR1  C15  H151  single    0.970  0.020  1.090
 FR1  C15  H152  single    0.970  0.020  1.090
 FR1  C15  H153  single    0.970  0.020  1.090
 FR1  C16  H161  single    0.970  0.020  1.090
 FR1  C16  H162  single    0.970  0.020  1.090
 FR1  C16  H163  single    0.970  0.020  1.090
 FR1  C17  O18   double    1.227  0.020  1.227
 FR1  C17  N19   single    1.339  0.020  1.339
 FR1  N19  C20   single    1.454  0.020  1.454
 FR1  N19  C23   single    1.461  0.020  1.461
 FR1  C20  C21   single    1.533  0.020  1.533
 FR1  C20  C24   single    1.523  0.020  1.523
 FR1  C20  H20   single    0.970  0.020  1.090
 FR1  C21  C22   single    1.524  0.020  1.524
 FR1  C21  H211  single    0.970  0.020  1.090
 FR1  C21  H212  single    0.970  0.020  1.090
 FR1  C22  C23   single    1.522  0.020  1.522
 FR1  C22  H221  single    0.970  0.020  1.090
 FR1  C22  H222  single    0.970  0.020  1.090
 FR1  C23  H231  single    0.970  0.020  1.090
 FR1  C23  H232  single    0.970  0.020  1.090
 FR1  C24  O25   double    1.219  0.020  1.219
 FR1  C24  N26   single    1.344  0.020  1.344
 FR1  N26  C27   single    1.441  0.020  1.441
 FR1  N26  H26   single    0.860  0.020  1.020
 FR1  C27  C28   single    1.555  0.020  1.555
 FR1  C27  C31   single    1.512  0.020  1.512
 FR1  C27  H27   single    0.970  0.020  1.090
 FR1  C28  C29   single    1.523  0.020  1.523
 FR1  C28  C30   single    1.525  0.020  1.525
 FR1  C28  H28   single    0.970  0.020  1.090
 FR1  C29  H291  single    0.970  0.020  1.090
 FR1  C29  H292  single    0.970  0.020  1.090
 FR1  C29  H293  single    0.970  0.020  1.090
 FR1  C30  H301  single    0.970  0.020  1.090
 FR1  C30  H302  single    0.970  0.020  1.090
 FR1  C30  H303  single    0.970  0.020  1.090
 FR1  C31  O32   double    1.200  0.020  1.200
 FR1  C31  C33   single    1.545  0.020  1.545
 FR1  C33  F34   single    1.330  0.020  1.330
 FR1  C33  F35   single    1.331  0.020  1.331
 FR1  C33  F36   single    1.333  0.020  1.333
 FR1  C37  C38   single    1.543  0.020  1.543
 FR1  C37  H371  single    0.970  0.020  1.090
 FR1  C37  H372  single    0.970  0.020  1.090
 FR1  C38  O39   deloc     1.246  0.020  1.246
 FR1  C38  O40   deloc     1.242  0.020  1.242

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
 FR1  HC1   C1   C9    121.27  3.000
 FR1  HC1   C1   C2    118.18  3.000
 FR1  C9    C1   C2    120.52  3.000
 FR1  HC2   C2   C3    121.08  3.000
 FR1  HC2   C2   C1    118.38  3.000
 FR1  C3    C2   C1    120.52  3.000
 FR1  C7    C3   C4    118.34  3.000
 FR1  C7    C3   C2    118.90  3.000
 FR1  C4    C3   C2    122.72  3.000
 FR1  O6    C4   N5    123.24  3.000
 FR1  O6    C4   C3    120.60  3.000
 FR1  N5    C4   C3    116.15  3.000
 FR1  HN5   N5   C37   113.96  3.000
 FR1  HN5   N5   C4    122.02  3.000
 FR1  C37   N5   C4    123.90  3.000
 FR1  HC7   C7   C8    119.60  3.000
 FR1  HC7   C7   C3    119.81  3.000
 FR1  C8    C7   C3    120.59  3.000
 FR1  HC8   C8   C9    119.88  3.000
 FR1  HC8   C8   C7    119.58  3.000
 FR1  C9    C8   C7    120.54  3.000
 FR1  C10   C9   C8    118.13  3.000
 FR1  C10   C9   C1    122.93  3.000
 FR1  C8    C9   C1    118.92  3.000
 FR1  N12   C10  O11   123.12  3.000
 FR1  N12   C10  C9    115.98  3.000
 FR1  O11   C10  C9    120.89  3.000
 FR1  H12   N12  C13   116.52  3.000
 FR1  H12   N12  C10   120.41  3.000
 FR1  C13   N12  C10   123.06  3.000
 FR1  H13   C13  C17   111.21  3.000
 FR1  H13   C13  C14   107.70  3.000
 FR1  C17   C13  C14   111.75  3.000
 FR1  H13   C13  N12   107.90  3.000
 FR1  C17   C13  N12   106.91  3.000
 FR1  C14   C13  N12   111.34  3.000
 FR1  H14   C14  C16   107.49  3.000
 FR1  H14   C14  C15   108.05  3.000
 FR1  C16   C14  C15   110.65  3.000
 FR1  H14   C14  C13   104.50  3.000
 FR1  C16   C14  C13   112.30  3.000
 FR1  C15   C14  C13   113.41  3.000
 FR1  H153  C15  H152  108.11  3.000
 FR1  H153  C15  H151  107.48  3.000
 FR1  H152  C15  H151  107.25  3.000
 FR1  H153  C15  C14   111.83  3.000
 FR1  H152  C15  C14   112.50  3.000
 FR1  H151  C15  C14   109.45  3.000
 FR1  H163  C16  H162  107.35  3.000
 FR1  H163  C16  H161  107.39  3.000
 FR1  H162  C16  H161  108.40  3.000
 FR1  H163  C16  C14   109.82  3.000
 FR1  H162  C16  C14   111.90  3.000
 FR1  H161  C16  C14   111.79  3.000
 FR1  N19   C17  O18   121.16  3.000
 FR1  N19   C17  C13   119.01  3.000
 FR1  O18   C17  C13   119.81  3.000
 FR1  C23   N19  C20   112.39  3.000
 FR1  C23   N19  C17   128.80  3.000
 FR1  C20   N19  C17   118.60  3.000
 FR1  H20   C20  C24   110.43  3.000
 FR1  H20   C20  C21   110.24  3.000
 FR1  C24   C20  C21   111.76  3.000
 FR1  H20   C20  N19   110.12  3.000
 FR1  C24   C20  N19   110.45  3.000
 FR1  C21   C20  N19   103.65  3.000
 FR1  H212  C21  H211  108.11  3.000
 FR1  H212  C21  C22   110.03  3.000
 FR1  H211  C21  C22   113.55  3.000
 FR1  H212  C21  C20   110.27  3.000
 FR1  H211  C21  C20   111.65  3.000
 FR1  C22   C21  C20   103.18  3.000
 FR1  H222  C22  H221  108.05  3.000
 FR1  H222  C22  C23   112.09  3.000
 FR1  H221  C22  C23   110.24  3.000
 FR1  H222  C22  C21   112.93  3.000
 FR1  H221  C22  C21   110.62  3.000
 FR1  C23   C22  C21   102.87  3.000
 FR1  H232  C23  H231  108.49  3.000
 FR1  H232  C23  C22   110.69  3.000
 FR1  H231  C23  C22   112.45  3.000
 FR1  H232  C23  N19   111.06  3.000
 FR1  H231  C23  N19   111.42  3.000
 FR1  C22   C23  N19   102.69  3.000
 FR1  N26   C24  O25   123.64  3.000
 FR1  N26   C24  C20   114.57  3.000
 FR1  O25   C24  C20   121.70  3.000
 FR1  H26   N26  C27   118.56  3.000
 FR1  H26   N26  C24   118.39  3.000
 FR1  C27   N26  C24   121.90  3.000
 FR1  H27   C27  C31   109.47  3.000
 FR1  H27   C27  C28   107.74  3.000
 FR1  C31   C27  C28   112.23  3.000
 FR1  H27   C27  N26   107.78  3.000
 FR1  C31   C27  N26   107.85  3.000
 FR1  C28   C27  N26   111.67  3.000
 FR1  H28   C28  C30   107.47  3.000
 FR1  H28   C28  C29   107.89  3.000
 FR1  C30   C28  C29   111.14  3.000
 FR1  H28   C28  C27   103.73  3.000
 FR1  C30   C28  C27   113.23  3.000
 FR1  C29   C28  C27   112.83  3.000
 FR1  H293  C29  H292  107.00  3.000
 FR1  H293  C29  H291  108.67  3.000
 FR1  H292  C29  H291  107.05  3.000
 FR1  H293  C29  C28   112.10  3.000
 FR1  H292  C29  C28   109.30  3.000
 FR1  H291  C29  C28   112.46  3.000
 FR1  H303  C30  H302  106.51  3.000
 FR1  H303  C30  H301  108.57  3.000
 FR1  H302  C30  H301  107.30  3.000
 FR1  H303  C30  C28   112.53  3.000
 FR1  H302  C30  C28   109.34  3.000
 FR1  H301  C30  C28   112.30  3.000
 FR1  C33   C31  O32   116.12  3.000
 FR1  C33   C31  C27   120.46  3.000
 FR1  O32   C31  C27   123.41  3.000
 FR1  F36   C33  F35   108.18  3.000
 FR1  F36   C33  F34   108.08  3.000
 FR1  F35   C33  F34   107.96  3.000
 FR1  F36   C33  C31   110.04  3.000
 FR1  F35   C33  C31   113.44  3.000
 FR1  F34   C33  C31   108.99  3.000
 FR1  H372  C37  H371  106.42  3.000
 FR1  H372  C37  C38   108.82  3.000
 FR1  H371  C37  C38   109.32  3.000
 FR1  H372  C37  N5    110.96  3.000
 FR1  H371  C37  N5    110.72  3.000
 FR1  C38   C37  N5    110.48  3.000
 FR1  O40   C38  O39   127.72  3.000
 FR1  O40   C38  C37   115.33  3.000
 FR1  O39   C38  C37   116.95  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
 FR1  CONST_01  C7    C3   C2   C1      0.00   0.0  0
 FR1  CONST_02  C7    C8   C9   C1      0.00   0.0  0
 FR1  CONST_03  C8    C9   C1   C2      0.00   0.0  0
 FR1  CONST_04  C8    C7   C3   C2      0.00   0.0  0
 FR1  CONST_05  C9    C1   C2   C3      0.00   0.0  0
 FR1  CONST_06  C9    C8   C7   C3      0.00   0.0  0
 FR1  CONST_07  C4    C3   C2   C1    180.00   0.0  0
 FR1  CONST_08  C10   C9   C1   C2    180.00   0.0  0
 FR1  CONST_09  C8    C7   C3   C4    180.00   0.0  0
 FR1  CONST_10  C10   C9   C8   C7    180.00   0.0  0
 FR1  CONST_11  HC8   C8   C9   C1    180.00   0.0  0
 FR1  CONST_12  HC7   C7   C3   C2    180.00   0.0  0
 FR1  CONST_13  HC1   C1   C2   C3    180.00   0.0  0
 FR1  CONST_14  HC2   C2   C3   C7    180.00   0.0  0
 FR1  CONST_15  C20   N19  C17  C13   180.00   0.0  0
 FR1  CONST_16  C23   N19  C17  C13     0.00   0.0  0
 FR1  CONST_17  C20   N19  C17  O18     0.00   0.0  0
 FR1  CONST_18  C23   N19  C17  O18   180.00   0.0  0
 FR1  CONST_19  C37   N5   C4   C3    180.00   0.0  0
 FR1  CONST_20  C13   N12  C10  C9    180.00   0.0  0
 FR1  CONST_21  C27   N26  C24  C20   180.00   0.0  0
 FR1  CONST_22  HN5   N5   C4   C3      0.00   0.0  0
 FR1  CONST_23  H12   N12  C10  C9      0.00   0.0  0
 FR1  CONST_24  H26   N26  C24  C20     0.00   0.0  0
 FR1  CONST_25  C37   N5   C4   O6      0.00   0.0  0
 FR1  CONST_26  C13   N12  C10  O11     0.00   0.0  0
 FR1  CONST_27  C27   N26  C24  O25     0.00   0.0  0
 FR1  Var_01    C21   C22  C23  N19   -34.68  30.0  1
 FR1  Var_02    C22   C23  N19  C20    18.12  30.0  1
 FR1  Var_03    C23   C22  C21  C20    38.76  30.0  1
 FR1  Var_04    O11   C10  C9   C1   -155.46  30.0  2
 FR1  Var_05    N5    C4   C3   C2    -26.99  30.0  2
 FR1  Var_06    C38   C37  N5   C4   -179.27  30.0  3
 FR1  Var_07    O39   C38  C37  N5     -3.52  30.0  3
 FR1  Var_08    F34   C33  C31  C27  -124.41  30.0  3
 FR1  Var_09    H151  C15  C14  C13  -171.16  30.0  3
 FR1  Var_10    H161  C16  C14  C13   -66.86  30.0  3
 FR1  Var_11    H291  C29  C28  C27    65.91  30.0  3
 FR1  Var_12    H301  C30  C28  C27    51.21  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
 FR1  chir_01  C13  N12  C14  C17  negativ
 FR1  chir_02  C20  N19  C24  C21  positiv
 FR1  chir_03  C27  N26  C28  C31  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
 FR1  plan-1  C27  0.020
 FR1  plan-1  C31  0.020
 FR1  plan-1  O32  0.020
 FR1  plan-1  C33  0.020
 FR1  plan-2  C37  0.020
 FR1  plan-2  C38  0.020
 FR1  plan-2  O39  0.020
 FR1  plan-2  O40  0.020
 FR1  plan-3  C1   0.020
 FR1  plan-3  C2   0.020
 FR1  plan-3  C3   0.020
 FR1  plan-3  C4   0.020
 FR1  plan-3  C7   0.020
 FR1  plan-3  C8   0.020
 FR1  plan-3  C9   0.020
 FR1  plan-3  C10  0.020
 FR1  plan-3  HC1  0.020
 FR1  plan-3  HC2  0.020
 FR1  plan-3  HC7  0.020
 FR1  plan-3  HC8  0.020
 FR1  plan-4  C9   0.020
 FR1  plan-4  C10  0.020
 FR1  plan-4  O11  0.020
 FR1  plan-4  N12  0.020
 FR1  plan-4  C13  0.020
 FR1  plan-4  H12  0.020
 FR1  plan-5  C13  0.020
 FR1  plan-5  C17  0.020
 FR1  plan-5  O18  0.020
 FR1  plan-5  N19  0.020
 FR1  plan-5  C20  0.020
 FR1  plan-5  C23  0.020
 FR1  plan-6  C20  0.020
 FR1  plan-6  C24  0.020
 FR1  plan-6  O25  0.020
 FR1  plan-6  N26  0.020
 FR1  plan-6  C27  0.020
 FR1  plan-6  H26  0.020
 FR1  plan-7  C3   0.020
 FR1  plan-7  C4   0.020
 FR1  plan-7  N5   0.020
 FR1  plan-7  O6   0.020
 FR1  plan-7  C37  0.020
 FR1  plan-7  HN5  0.020

