# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 16:52:06 2021
#   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  73  40  .  2021-08-09  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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  -0.275  -17.4853  17.7265  40.5673
 FR1  C2    C  CR16  0  -0.253  -18.2638  17.4800  41.6846
 FR1  C3    C  CR6   0  -0.027  -17.6778  17.0490  42.8711
 FR1  C4    C  C     0   0.551  -18.5679  16.8155  44.0476
 FR1  N5    N  NH1   0  -0.651  -17.9979  16.8800  45.2614
 FR1  O6    O  O     0  -0.480  -19.7622  16.5893  43.9113
 FR1  C7    C  CR16  0  -0.281  -16.3031  16.8252  42.9068
 FR1  C8    C  CR16  0  -0.252  -15.5275  17.0478  41.7818
 FR1  C9    C  CR6   0  -0.037  -16.1082  17.5214  40.6094
 FR1  C10   C  C     0   0.544  -15.2302  17.7638  39.4254
 FR1  O11   O  O     0  -0.474  -14.1915  17.1403  39.2594
 FR1  N12   N  NH1   0  -0.652  -15.6540  18.7012  38.5600
 FR1  C13   C  CH1   0  -0.149  -14.8547  19.0685  37.4150
 FR1  C14   C  CH1   0  -0.278  -15.6521  20.0120  36.4999
 FR1  C15   C  CH3   0  -0.683  -14.8233  20.4340  35.2912
 FR1  C16   C  CH3   0  -0.649  -16.9465  19.3471  36.0371
 FR1  C17   C  C     0   0.569  -13.5709  19.7420  37.9081
 FR1  O18   O  O     0  -0.490  -13.6278  20.5943  38.7849
 FR1  N19   N  NR5   0  -0.475  -12.4068  19.4021  37.3366
 FR1  C20   C  CR15  0  -0.180  -11.1897  20.0676  37.7578
 FR1  C21   C  CH2   0  -0.473  -10.1136  19.4600  36.8484
 FR1  C22   C  CH2   0  -0.478  -10.6529  18.0642  36.5653
 FR1  C23   C  CH2   0  -0.278  -12.1515  18.2925  36.4206
 FR1  C24   C  C     0   0.588  -11.2607  21.5747  37.5685
 FR1  O25   O  O     0  -0.463  -11.8140  22.0907  36.6170
 FR1  N26   N  NH1   0  -0.668  -10.5596  22.2669  38.4932
 FR1  C27   C  CH1   0  -0.220  -10.4237  23.7000  38.4888
 FR1  C28   C  CH1   0  -0.231  -11.1254  24.3772  39.6755
 FR1  C29   C  CH3   0  -0.667  -12.6336  24.1828  39.5647
 FR1  C30   C  CH3   0  -0.677  -10.6128  23.8830  41.0255
 FR1  C31   C  C     0   0.221   -8.9687  24.1077  38.3481
 FR1  O32   O  O     0  -0.330   -8.4870  25.0853  38.8436
 FR1  C33   C  CT    0   0.989   -8.0608  23.2248  37.4586
 FR1  F34   F  F     0  -0.296   -8.6777  22.8704  36.3313
 FR1  F35   F  F     0  -0.292   -6.9538  23.8784  37.1318
 FR1  F36   F  F     0  -0.304   -7.7019  22.1143  38.1076
 FR1  C37   C  CH2   0  -0.403  -18.7833  16.6755  46.4438
 FR1  C38   C  C     0   0.530  -19.3851  15.2918  46.5698
 FR1  O39   O  O     0  -0.446  -20.3684  15.0677  47.2294
 FR1  O40   O  OH1   0  -0.580  -18.6897  14.3632  45.9361
 FR1  HC1   H  HCR6  0   0.267  -17.9713  18.0543  39.6568
 FR1  HC2   H  HCR6  0   0.269  -19.3332  17.6307  41.6331
 FR1  HN5   H  HNH1  0   0.420  -17.0265  17.1176  45.3680
 FR1  HC7   H  HCR6  0   0.266  -15.8200  16.4526  43.8010
 FR1  HC8   H  HCR6  0   0.270  -14.4631  16.8603  41.8220
 FR1  H12   H  HNH1  0   0.408  -16.3690  19.3474  38.8553
 FR1  H13   H  HCH1  0   0.272  -14.6308  18.1635  36.8464
 FR1  H14   H  HCH1  0   0.240  -15.9047  20.9084  37.0782
 FR1  H151  H  HCH3  0   0.220  -14.5420  19.5645  34.6918
 FR1  H152  H  HCH3  0   0.240  -15.4054  21.0974  34.6508
 FR1  H153  H  HCH3  0   0.254  -13.9109  20.9607  35.5693
 FR1  H161  H  HCH3  0   0.230  -17.6083  19.0838  36.8625
 FR1  H162  H  HCH3  0   0.237  -17.4988  20.0190  35.3796
 FR1  H163  H  HCH3  0   0.223  -16.7333  18.4338  35.4774
 FR1  H20   H  HCR5  0   0.277  -10.9748  19.8284  38.8054
 FR1  H211  H  HCH2  0   0.265   -9.1345  19.4603  37.3237
 FR1  H212  H  HCH2  0   0.253  -10.0401  20.0277  35.9184
 FR1  H221  H  HCH2  0   0.247  -10.4539  17.4001  37.4086
 FR1  H222  H  HCH2  0   0.261  -10.2174  17.6159  35.6736
 FR1  H231  H  HCH2  0   0.247  -12.4129  18.5661  35.3956
 FR1  H232  H  HCH2  0   0.261  -12.7272  17.4123  36.7008
 FR1  H26   H  HNH1  0   0.408  -10.2172  21.7649  39.2974
 FR1  H27   H  HCH1  0   0.328  -10.9007  24.0595  37.5678
 FR1  H28   H  HCH1  0   0.249  -10.9156  25.4467  39.5961
 FR1  H291  H  HCH3  0   0.236  -12.9093  23.1295  39.6339
 FR1  H292  H  HCH3  0   0.236  -13.1402  24.7132  40.3718
 FR1  H293  H  HCH3  0   0.231  -13.0201  24.5666  38.6193
 FR1  H301  H  HCH3  0   0.239   -9.5370  24.0147  41.1428
 FR1  H302  H  HCH3  0   0.247  -11.0968  24.4363  41.8305
 FR1  H303  H  HCH3  0   0.220  -10.8454  22.8281  41.1852
 FR1  H371  H  HCH2  0   0.285  -19.5955  17.4002  46.5206
 FR1  H372  H  HCH2  0   0.310  -18.1356  16.8305  47.3085
 FR1  H40   H  HOH1  0   0.485  -19.1031  13.4963  46.0650

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  1.384  0.020  1.384
 FR1  C1   C9    aromatic  1.393  0.020  1.393
 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    1.494  0.020  1.494
 FR1  C3   C7    aromatic  1.393  0.020  1.393
 FR1  C4   N5    single    1.342  0.020  1.342
 FR1  C4   O6    double    1.223  0.020  1.223
 FR1  N5   C37   single    1.434  0.020  1.434
 FR1  N5   HN5   single    0.860  0.020  1.020
 FR1  C7   C8    aromatic  1.384  0.020  1.384
 FR1  C7   HC7   single    0.930  0.020  1.080
 FR1  C8   C9    aromatic  1.391  0.020  1.391
 FR1  C8   HC8   single    0.930  0.020  1.080
 FR1  C9   C10   single    1.494  0.020  1.494
 FR1  C10  O11   double    1.223  0.020  1.223
 FR1  C10  N12   single    1.344  0.020  1.344
 FR1  N12  C13   single    1.444  0.020  1.444
 FR1  N12  H12   single    0.860  0.020  1.020
 FR1  C13  C14   single    1.537  0.020  1.537
 FR1  C13  C17   single    1.531  0.020  1.531
 FR1  C13  H13   single    0.970  0.020  1.090
 FR1  C14  C15   single    1.525  0.020  1.525
 FR1  C14  C16   single    1.527  0.020  1.527
 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    1.224  0.020  1.224
 FR1  C17  N19   single    1.341  0.020  1.341
 FR1  N19  C20   single    1.450  0.020  1.450
 FR1  N19  C23   single    1.461  0.020  1.461
 FR1  C20  C21   single    1.534  0.020  1.534
 FR1  C20  C24   single    1.521  0.020  1.521
 FR1  C20  H20   single    0.970  0.020  1.090
 FR1  C21  C22   single    1.523  0.020  1.523
 FR1  C21  H211  single    0.970  0.020  1.090
 FR1  C21  H212  single    0.970  0.020  1.090
 FR1  C22  C23   single    1.523  0.020  1.523
 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    1.216  0.020  1.216
 FR1  C24  N26   single    1.351  0.020  1.351
 FR1  N26  C27   single    1.440  0.020  1.440
 FR1  N26  H26   single    0.860  0.020  1.020
 FR1  C27  C28   single    1.536  0.020  1.536
 FR1  C27  C31   single    1.518  0.020  1.518
 FR1  C27  H27   single    0.970  0.020  1.090
 FR1  C28  C29   single    1.525  0.020  1.525
 FR1  C28  C30   single    1.526  0.020  1.526
 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    1.197  0.020  1.197
 FR1  C31  C33   single    1.548  0.020  1.548
 FR1  C33  F34   single    1.333  0.020  1.333
 FR1  C33  F35   single    1.326  0.020  1.326
 FR1  C33  F36   single    1.335  0.020  1.335
 FR1  C37  C38   single    1.514  0.020  1.514
 FR1  C37  H371  single    0.970  0.020  1.090
 FR1  C37  H372  single    0.970  0.020  1.090
 FR1  C38  O39   double    1.205  0.020  1.205
 FR1  C38  O40   single    1.322  0.020  1.322
 FR1  O40  H40   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
 FR1  HC1   C1   C9    120.91  3.000
 FR1  HC1   C1   C2    118.70  3.000
 FR1  C9    C1   C2    120.36  3.000
 FR1  HC2   C2   C3    120.02  3.000
 FR1  HC2   C2   C1    119.54  3.000
 FR1  C3    C2   C1    120.44  3.000
 FR1  C7    C3   C4    122.86  3.000
 FR1  C7    C3   C2    119.15  3.000
 FR1  C4    C3   C2    117.97  3.000
 FR1  O6    C4   N5    121.62  3.000
 FR1  O6    C4   C3    121.53  3.000
 FR1  N5    C4   C3    116.85  3.000
 FR1  HN5   N5   C37   118.37  3.000
 FR1  HN5   N5   C4    121.15  3.000
 FR1  C37   N5   C4    120.40  3.000
 FR1  HC7   C7   C8    118.47  3.000
 FR1  HC7   C7   C3    121.11  3.000
 FR1  C8    C7   C3    120.40  3.000
 FR1  HC8   C8   C9    120.07  3.000
 FR1  HC8   C8   C7    119.55  3.000
 FR1  C9    C8   C7    120.37  3.000
 FR1  C10   C9   C8    118.54  3.000
 FR1  C10   C9   C1    122.22  3.000
 FR1  C8    C9   C1    119.22  3.000
 FR1  N12   C10  O11   122.41  3.000
 FR1  N12   C10  C9    115.98  3.000
 FR1  O11   C10  C9    121.61  3.000
 FR1  H12   N12  C13   117.51  3.000
 FR1  H12   N12  C10   118.82  3.000
 FR1  C13   N12  C10   120.89  3.000
 FR1  H13   C13  C17   111.12  3.000
 FR1  H13   C13  C14   107.76  3.000
 FR1  C17   C13  C14   110.89  3.000
 FR1  H13   C13  N12   108.40  3.000
 FR1  C17   C13  N12   108.70  3.000
 FR1  C14   C13  N12   109.94  3.000
 FR1  H14   C14  C16   108.70  3.000
 FR1  H14   C14  C15   108.49  3.000
 FR1  C16   C14  C15   109.94  3.000
 FR1  H14   C14  C13   107.90  3.000
 FR1  C16   C14  C13   110.66  3.000
 FR1  C15   C14  C13   111.08  3.000
 FR1  H153  C15  H152  107.62  3.000
 FR1  H153  C15  H151  108.00  3.000
 FR1  H152  C15  H151  107.42  3.000
 FR1  H153  C15  C14   112.74  3.000
 FR1  H152  C15  C14   110.10  3.000
 FR1  H151  C15  C14   110.76  3.000
 FR1  H163  C16  H162  107.77  3.000
 FR1  H163  C16  H161  107.73  3.000
 FR1  H162  C16  H161  107.33  3.000
 FR1  H163  C16  C14   110.73  3.000
 FR1  H162  C16  C14   110.11  3.000
 FR1  H161  C16  C14   112.98  3.000
 FR1  N19   C17  O18   121.48  3.000
 FR1  N19   C17  C13   118.64  3.000
 FR1  O18   C17  C13   119.86  3.000
 FR1  C23   N19  C20   112.59  3.000
 FR1  C23   N19  C17   127.69  3.000
 FR1  C20   N19  C17   119.26  3.000
 FR1  H20   C20  C24   110.16  3.000
 FR1  H20   C20  C21   110.04  3.000
 FR1  C24   C20  C21   110.57  3.000
 FR1  H20   C20  N19   110.01  3.000
 FR1  C24   C20  N19   112.31  3.000
 FR1  C21   C20  N19   103.58  3.000
 FR1  H212  C21  H211  108.14  3.000
 FR1  H212  C21  C22   110.00  3.000
 FR1  H211  C21  C22   113.58  3.000
 FR1  H212  C21  C20   110.25  3.000
 FR1  H211  C21  C20   111.83  3.000
 FR1  C22   C21  C20   102.99  3.000
 FR1  H222  C22  H221  108.02  3.000
 FR1  H222  C22  C23   112.18  3.000
 FR1  H221  C22  C23   110.12  3.000
 FR1  H222  C22  C21   112.82  3.000
 FR1  H221  C22  C21   110.45  3.000
 FR1  C23   C22  C21   103.22  3.000
 FR1  H232  C23  H231  108.51  3.000
 FR1  H232  C23  C22   112.01  3.000
 FR1  H231  C23  C22   111.23  3.000
 FR1  H232  C23  N19   111.12  3.000
 FR1  H231  C23  N19   110.86  3.000
 FR1  C22   C23  N19   103.07  3.000
 FR1  N26   C24  O25   123.67  3.000
 FR1  N26   C24  C20   113.47  3.000
 FR1  O25   C24  C20   122.64  3.000
 FR1  H26   N26  C27   117.78  3.000
 FR1  H26   N26  C24   117.85  3.000
 FR1  C27   N26  C24   123.84  3.000
 FR1  H27   C27  C31   104.53  3.000
 FR1  H27   C27  C28   107.78  3.000
 FR1  C31   C27  C28   113.03  3.000
 FR1  H27   C27  N26   106.71  3.000
 FR1  C31   C27  N26   110.99  3.000
 FR1  C28   C27  N26   113.17  3.000
 FR1  H28   C28  C30   108.46  3.000
 FR1  H28   C28  C29   108.02  3.000
 FR1  C30   C28  C29   110.81  3.000
 FR1  H28   C28  C27   106.72  3.000
 FR1  C30   C28  C27   112.78  3.000
 FR1  C29   C28  C27   109.85  3.000
 FR1  H293  C29  H292  107.80  3.000
 FR1  H293  C29  H291  107.76  3.000
 FR1  H292  C29  H291  107.77  3.000
 FR1  H293  C29  C28   111.62  3.000
 FR1  H292  C29  C28   110.11  3.000
 FR1  H291  C29  C28   111.62  3.000
 FR1  H303  C30  H302  106.72  3.000
 FR1  H303  C30  H301  108.13  3.000
 FR1  H302  C30  H301  107.30  3.000
 FR1  H303  C30  C28   111.76  3.000
 FR1  H302  C30  C28   109.86  3.000
 FR1  H301  C30  C28   112.80  3.000
 FR1  C33   C31  O32   117.89  3.000
 FR1  C33   C31  C27   117.55  3.000
 FR1  O32   C31  C27   124.53  3.000
 FR1  F36   C33  F35   107.78  3.000
 FR1  F36   C33  F34   108.32  3.000
 FR1  F35   C33  F34   107.99  3.000
 FR1  F36   C33  C31   110.65  3.000
 FR1  F35   C33  C31   110.49  3.000
 FR1  F34   C33  C31   111.48  3.000
 FR1  H372  C37  H371  106.96  3.000
 FR1  H372  C37  C38   107.44  3.000
 FR1  H371  C37  C38   107.77  3.000
 FR1  H372  C37  N5    107.94  3.000
 FR1  H371  C37  N5    111.77  3.000
 FR1  C38   C37  N5    114.62  3.000
 FR1  O40   C38  O39   124.13  3.000
 FR1  O40   C38  C37   113.14  3.000
 FR1  O39   C38  C37   122.67  3.000
 FR1  H40   O40  C38   109.89  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_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  CONST_28  H40   O40  C38  C37   180.00   0.0  0
 FR1  Var_01    C21   C22  C23  N19   -32.21  30.0  1
 FR1  Var_02    C22   C23  N19  C20    14.21  30.0  1
 FR1  Var_03    C23   C22  C21  C20    38.28  30.0  1
 FR1  Var_04    O11   C10  C9   C1   -151.19  30.0  2
 FR1  Var_05    N5    C4   C3   C2   -156.54  30.0  2
 FR1  Var_06    C38   C37  N5   C4     63.63  30.0  3
 FR1  Var_07    O39   C38  C37  N5   -156.13  30.0  3
 FR1  Var_08    F34   C33  C31  C27    42.72  30.0  3
 FR1  Var_09    H151  C15  C14  C13    61.02  30.0  3
 FR1  Var_10    H161  C16  C14  C13    60.69  30.0  3
 FR1  Var_11    H291  C29  C28  C27    63.78  30.0  3
 FR1  Var_12    H301  C30  C28  C27    56.88  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-2  H40  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

