# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 04:06:44 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: (2S)-N-[4-[3-cyano-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(C)c1Cn2cc(C#N)c3cc(Oc4ccc(NC(=O)[C@@H]5CCCN5)cc4)ccc23
#
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
 FD9  FD9  (2S)-N-[4-[3-cyano-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide  ligand  59  34  .  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_FD9
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
 FD9  N4    N  NS    0  -0.265   0.5366   2.8859   1.6978
 FD9  C25   C  CSP   0  -0.041   1.3047   2.0707   1.4165
 FD9  C7    C  CR5   0  -0.133   2.2154   1.0572   1.0661
 FD9  C6    C  CR15  0   0.053   3.5886   1.1398   1.1338
 FD9  C8    C  CR56  0   0.138   1.8967  -0.2475   0.5675
 FD9  C13   C  CR16  0  -0.467   0.6928  -0.8950   0.2821
 FD9  C12   C  CR6   0   0.370   0.7586  -2.1827  -0.2123
 FD9  C11   C  CR16  0  -0.344   1.9920  -2.8266  -0.4177
 FD9  C10   C  CR16  0  -0.284   3.1822  -2.1948  -0.1296
 FD9  C9    C  CR56  0   0.357   3.1254  -0.8934   0.3625
 FD9  N1    N  NR5   0  -0.530   4.1323  -0.0196   0.7169
 FD9  C5    C  CH2   0  -0.433   5.5634  -0.2772   0.6463
 FD9  C2    C  CR5   0  -0.174   6.2537   0.6993  -0.2368
 FD9  C3    C  CR5   0   0.416   7.2005   1.6177   0.0791
 FD9  C4    C  CH3   0  -0.751   7.8735   1.9842   1.3449
 FD9  O     O  O     0  -0.346   7.5460   2.2820  -1.0258
 FD9  N     N  N     0  -0.177   6.8290   1.8185  -2.0937
 FD9  C1    C  CR5   0   0.264   6.0576   0.8787  -1.6363
 FD9  C     C  CH3   0  -0.749   5.1130   0.1428  -2.5159
 FD9  O1    O  O2    0  -0.518  -0.3447  -2.9263  -0.5161
 FD9  C14   C  CR6   0   0.283  -1.5587  -2.2910  -0.6077
 FD9  C19   C  CR16  0  -0.299  -2.5001  -2.4695   0.3893
 FD9  C18   C  CR16  0  -0.319  -3.7459  -1.8607   0.3025
 FD9  C17   C  CR6   0   0.380  -4.0486  -1.0473  -0.7896
 FD9  C16   C  CR16  0  -0.349  -3.0893  -0.8843  -1.7942
 FD9  C15   C  CR16  0  -0.286  -1.8552  -1.4992  -1.7086
 FD9  N2    N  NH1   0  -0.741  -5.2569  -0.3676  -0.9591
 FD9  C20   C  C     0   0.540  -6.3300  -0.2816  -0.1277
 FD9  O2    O  O     0  -0.456  -6.4357  -0.8936   0.9169
 FD9  C21   C  CH1   0  -0.250  -7.3670   0.7216  -0.6082
 FD9  N3    N  NH1   0  -0.576  -8.6541   0.4987   0.0307
 FD9  C24   C  CH2   0  -0.317  -8.8102   1.5451   1.0357
 FD9  C23   C  CH2   0  -0.454  -8.1222   2.7741   0.4461
 FD9  C22   C  CH2   0  -0.476  -6.8955   2.1611  -0.2256
 FD9  H6    H  HCR5  0   0.319   4.1998   1.9674   1.4582
 FD9  H13   H  HCR6  0   0.274  -0.2512  -0.3927   0.4488
 FD9  H11   H  HCR6  0   0.275   1.9994  -3.8361  -0.8078
 FD9  H10   H  HCR6  0   0.278   4.1202  -2.7091  -0.2926
 FD9  H51C  H  HCH2  0   0.300   5.9818  -0.2587   1.6535
 FD9  H52C  H  HCH2  0   0.298   5.6998  -1.2936   0.2773
 FD9  H41C  H  HCH3  0   0.276   8.9400   1.7603   1.3041
 FD9  H42C  H  HCH3  0   0.275   7.7629   3.0485   1.5538
 FD9  H43C  H  HCH3  0   0.263   7.4453   1.4296   2.1767
 FD9  HC1   H  HCH3  0   0.262   4.0804   0.3818  -2.2593
 FD9  HC2   H  HCH3  0   0.270   5.2709   0.3958  -3.5622
 FD9  HC3   H  HCH3  0   0.257   5.2353  -0.9345  -2.4001
 FD9  H19   H  HCR6  0   0.273  -2.2701  -3.0923   1.2445
 FD9  H15   H  HCR6  0   0.280  -1.1264  -1.3590  -2.4969
 FD9  H18   H  HCR6  0   0.285  -4.4635  -2.0197   1.0901
 FD9  H16   H  HCR6  0   0.276  -3.3111  -0.2632  -2.6542
 FD9  H2    H  HNH1  0   0.415  -5.3138   0.1789  -1.8058
 FD9  H21   H  HCH1  0   0.279  -7.4738   0.6314  -1.6926
 FD9  H3    H  HNH1  0   0.355  -9.3792   0.6088  -0.6653
 FD9  H221  H  HCH2  0   0.245  -6.0622   2.1265   0.4802
 FD9  H222  H  HCH2  0   0.254  -6.5538   2.7176  -1.0977
 FD9  H241  H  HCH2  0   0.239  -9.8643   1.6994   1.2662
 FD9  H242  H  HCH2  0   0.223  -8.3118   1.2434   1.9612
 FD9  H231  H  HCH2  0   0.229  -8.7739   3.2479  -0.2917
 FD9  H232  H  HCH2  0   0.236  -7.8627   3.5258   1.1926

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
 FD9  N4   C25   triple    1.155  0.020  1.155
 FD9  C25  C7    single    1.407  0.020  1.407
 FD9  C7   C6    aromatic  1.377  0.020  1.377
 FD9  C7   C8    aromatic  1.433  0.020  1.433
 FD9  C6   N1    aromatic  1.347  0.020  1.347
 FD9  C8   C13   aromatic  1.396  0.020  1.396
 FD9  C8   C9    aromatic  1.403  0.020  1.403
 FD9  C13  C12   aromatic  1.381  0.020  1.381
 FD9  C12  C11   aromatic  1.406  0.020  1.406
 FD9  C12  O1    single    1.365  0.020  1.365
 FD9  C11  C10   aromatic  1.378  0.020  1.378
 FD9  C10  C9    aromatic  1.392  0.020  1.392
 FD9  C9   N1    aromatic  1.379  0.020  1.379
 FD9  N1   C5    single    1.456  0.020  1.456
 FD9  C5   C2    single    1.487  0.020  1.487
 FD9  C2   C3    aromatic  1.356  0.020  1.356
 FD9  C2   C1    aromatic  1.425  0.020  1.425
 FD9  C3   C4    single    1.480  0.020  1.480
 FD9  C3   O     aromatic  1.335  0.020  1.335
 FD9  O    N     aromatic  1.367  0.020  1.367
 FD9  N    C1    aromatic  1.299  0.020  1.299
 FD9  C1   C     single    1.486  0.020  1.486
 FD9  O1   C14   single    1.373  0.020  1.373
 FD9  C14  C19   aromatic  1.383  0.020  1.383
 FD9  C14  C15   aromatic  1.388  0.020  1.388
 FD9  C19  C18   aromatic  1.389  0.020  1.389
 FD9  C18  C17   aromatic  1.395  0.020  1.395
 FD9  C17  C16   aromatic  1.399  0.020  1.399
 FD9  C17  N2    single    1.397  0.020  1.397
 FD9  C16  C15   aromatic  1.381  0.020  1.381
 FD9  N2   C20   single    1.360  0.020  1.360
 FD9  C20  O2    double    1.215  0.020  1.215
 FD9  C20  C21   single    1.521  0.020  1.521
 FD9  C21  N3    single    1.454  0.020  1.454
 FD9  C21  C22   single    1.562  0.020  1.562
 FD9  N3   C24   single    1.459  0.020  1.459
 FD9  C24  C23   single    1.527  0.020  1.527
 FD9  C23  C22   single    1.527  0.020  1.527
 FD9  C6   H6    single    0.930  0.020  1.080
 FD9  C13  H13   single    0.930  0.020  1.080
 FD9  C11  H11   single    0.930  0.020  1.080
 FD9  C10  H10   single    0.930  0.020  1.080
 FD9  C5   H51C  single    0.970  0.020  1.090
 FD9  C5   H52C  single    0.970  0.020  1.090
 FD9  C4   H41C  single    0.970  0.020  1.090
 FD9  C4   H42C  single    0.970  0.020  1.090
 FD9  C4   H43C  single    0.970  0.020  1.090
 FD9  C    HC1   single    0.970  0.020  1.090
 FD9  C    HC2   single    0.970  0.020  1.090
 FD9  C    HC3   single    0.970  0.020  1.090
 FD9  C19  H19   single    0.930  0.020  1.080
 FD9  C15  H15   single    0.930  0.020  1.080
 FD9  C18  H18   single    0.930  0.020  1.080
 FD9  C16  H16   single    0.930  0.020  1.080
 FD9  N2   H2    single    0.860  0.020  1.020
 FD9  C21  H21   single    0.970  0.020  1.090
 FD9  N3   H3    single    0.890  0.020  1.040
 FD9  C22  H221  single    0.970  0.020  1.090
 FD9  C22  H222  single    0.970  0.020  1.090
 FD9  C24  H241  single    0.970  0.020  1.090
 FD9  C24  H242  single    0.970  0.020  1.090
 FD9  C23  H231  single    0.970  0.020  1.090
 FD9  C23  H232  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
 FD9  C7    C25  N4    180.00  3.000
 FD9  C8    C7   C6    107.07  3.000
 FD9  C8    C7   C25   126.78  3.000
 FD9  C6    C7   C25   126.15  3.000
 FD9  H6    C6   N1    121.66  3.000
 FD9  H6    C6   C7    128.73  3.000
 FD9  N1    C6   C7    109.61  3.000
 FD9  C9    C8   C13   120.77  3.000
 FD9  C9    C8   C7    105.98  3.000
 FD9  C13   C8   C7    133.25  3.000
 FD9  H13   C13  C12   121.97  3.000
 FD9  H13   C13  C8    120.35  3.000
 FD9  C12   C13  C8    117.68  3.000
 FD9  O1    C12  C11   115.28  3.000
 FD9  O1    C12  C13   123.32  3.000
 FD9  C11   C12  C13   121.40  3.000
 FD9  H11   C11  C10   119.81  3.000
 FD9  H11   C11  C12   119.06  3.000
 FD9  C10   C11  C12   121.13  3.000
 FD9  H10   C10  C9    122.20  3.000
 FD9  H10   C10  C11   119.95  3.000
 FD9  C9    C10  C11   117.85  3.000
 FD9  N1    C9   C10   130.77  3.000
 FD9  N1    C9   C8    108.06  3.000
 FD9  C10   C9   C8    121.17  3.000
 FD9  C5    N1   C9    126.37  3.000
 FD9  C5    N1   C6    124.35  3.000
 FD9  C9    N1   C6    109.28  3.000
 FD9  H52C  C5   H51C  106.28  3.000
 FD9  H52C  C5   C2    110.69  3.000
 FD9  H51C  C5   C2    111.05  3.000
 FD9  H52C  C5   N1    107.73  3.000
 FD9  H51C  C5   N1    109.23  3.000
 FD9  C2    C5   N1    111.66  3.000
 FD9  C1    C2   C3    103.87  3.000
 FD9  C1    C2   C5    127.04  3.000
 FD9  C3    C2   C5    129.09  3.000
 FD9  O     C3   C4    117.85  3.000
 FD9  O     C3   C2    108.96  3.000
 FD9  C4    C3   C2    133.19  3.000
 FD9  H43C  C4   H42C  108.15  3.000
 FD9  H43C  C4   H41C  107.99  3.000
 FD9  H42C  C4   H41C  107.87  3.000
 FD9  H43C  C4   C3    110.42  3.000
 FD9  H42C  C4   C3    111.07  3.000
 FD9  H41C  C4   C3    111.22  3.000
 FD9  N     O    C3    110.00  3.000
 FD9  C1    N    O     106.36  3.000
 FD9  C     C1   N     121.83  3.000
 FD9  C     C1   C2    127.36  3.000
 FD9  N     C1   C2    110.81  3.000
 FD9  HC3   C    HC2   108.40  3.000
 FD9  HC3   C    HC1   107.32  3.000
 FD9  HC2   C    HC1   108.23  3.000
 FD9  HC3   C    C1    110.80  3.000
 FD9  HC2   C    C1    111.21  3.000
 FD9  HC1   C    C1    110.74  3.000
 FD9  C14   O1   C12   118.52  3.000
 FD9  C15   C14  C19   120.00  3.000
 FD9  C15   C14  O1    120.37  3.000
 FD9  C19   C14  O1    119.61  3.000
 FD9  H19   C19  C18   119.47  3.000
 FD9  H19   C19  C14   119.94  3.000
 FD9  C18   C19  C14   120.59  3.000
 FD9  H18   C18  C17   120.93  3.000
 FD9  H18   C18  C19   119.14  3.000
 FD9  C17   C18  C19   119.93  3.000
 FD9  N2    C17  C16   116.72  3.000
 FD9  N2    C17  C18   124.51  3.000
 FD9  C16   C17  C18   118.78  3.000
 FD9  H16   C16  C15   119.15  3.000
 FD9  H16   C16  C17   119.76  3.000
 FD9  C15   C16  C17   121.09  3.000
 FD9  H15   C15  C16   119.91  3.000
 FD9  H15   C15  C14   120.50  3.000
 FD9  C16   C15  C14   119.59  3.000
 FD9  H2    N2   C20   115.73  3.000
 FD9  H2    N2   C17   114.45  3.000
 FD9  C20   N2   C17   129.73  3.000
 FD9  C21   C20  O2    122.99  3.000
 FD9  C21   C20  N2    112.74  3.000
 FD9  O2    C20  N2    124.20  3.000
 FD9  H21   C21  C22   110.39  3.000
 FD9  H21   C21  N3    109.67  3.000
 FD9  C22   C21  N3    107.51  3.000
 FD9  H21   C21  C20   109.00  3.000
 FD9  C22   C21  C20   108.94  3.000
 FD9  N3    C21  C20   111.32  3.000
 FD9  H3    N3   C24   108.62  3.000
 FD9  H3    N3   C21   108.40  3.000
 FD9  C24   N3   C21   106.70  3.000
 FD9  H242  C24  H241  107.50  3.000
 FD9  H242  C24  C23   110.09  3.000
 FD9  H241  C24  C23   113.80  3.000
 FD9  H242  C24  N3    109.65  3.000
 FD9  H241  C24  N3    110.52  3.000
 FD9  C23   C24  N3    105.26  3.000
 FD9  H232  C23  H231  107.77  3.000
 FD9  H232  C23  C22   112.74  3.000
 FD9  H231  C23  C22   110.87  3.000
 FD9  H232  C23  C24   113.43  3.000
 FD9  H231  C23  C24   109.94  3.000
 FD9  C22   C23  C24   102.05  3.000
 FD9  H222  C22  H221  107.10  3.000
 FD9  H222  C22  C23   113.52  3.000
 FD9  H221  C22  C23   109.95  3.000
 FD9  H222  C22  C21   111.67  3.000
 FD9  H221  C22  C21   111.05  3.000
 FD9  C23   C22  C21   103.60  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
 FD9  CONST_01  C9    N1   C6   C7      0.00   0.0  0
 FD9  CONST_02  C12   C13  C8   C7    180.00   0.0  0
 FD9  CONST_03  C10   C9   C8   C7    180.00   0.0  0
 FD9  CONST_04  N1    C9   C8   C7      0.00   0.0  0
 FD9  CONST_05  C13   C8   C7   C6    180.00   0.0  0
 FD9  CONST_06  C9    C8   C7   C6      0.00   0.0  0
 FD9  CONST_07  C8    C9   N1   C6      0.00   0.0  0
 FD9  CONST_08  C10   C9   N1   C6    180.00   0.0  0
 FD9  CONST_09  N1    C6   C7   C8      0.00   0.0  0
 FD9  CONST_10  C11   C12  C13  C8      0.00   0.0  0
 FD9  CONST_11  C11   C10  C9   C8      0.00   0.0  0
 FD9  CONST_12  C10   C9   C8   C13     0.00   0.0  0
 FD9  CONST_13  N1    C9   C8   C13   180.00   0.0  0
 FD9  CONST_14  C10   C11  C12  C13     0.00   0.0  0
 FD9  CONST_15  C9    C8   C13  C12     0.00   0.0  0
 FD9  CONST_16  C9    C10  C11  C12     0.00   0.0  0
 FD9  CONST_17  N1    C9   C10  C11   180.00   0.0  0
 FD9  CONST_18  N     O    C3   C2      0.00   0.0  0
 FD9  CONST_19  O     N    C1   C2      0.00   0.0  0
 FD9  CONST_20  N     C1   C2   C3      0.00   0.0  0
 FD9  CONST_21  C1    N    O    C3      0.00   0.0  0
 FD9  CONST_22  C1    C2   C3   O       0.00   0.0  0
 FD9  CONST_23  C17   C18  C19  C14     0.00   0.0  0
 FD9  CONST_24  C17   C16  C15  C14     0.00   0.0  0
 FD9  CONST_25  C16   C15  C14  C19     0.00   0.0  0
 FD9  CONST_26  C16   C17  C18  C19     0.00   0.0  0
 FD9  CONST_27  C15   C14  C19  C18     0.00   0.0  0
 FD9  CONST_28  C15   C16  C17  C18     0.00   0.0  0
 FD9  CONST_29  N1    C6   C7   C25   180.00   0.0  0
 FD9  CONST_30  C13   C8   C7   C25     0.00   0.0  0
 FD9  CONST_31  C9    C8   C7   C25   180.00   0.0  0
 FD9  CONST_32  C5    N1   C6   C7    180.00   0.0  0
 FD9  CONST_33  O1    C12  C13  C8    180.00   0.0  0
 FD9  CONST_34  C5    N1   C9   C8    180.00   0.0  0
 FD9  CONST_35  O1    C12  C11  C10   180.00   0.0  0
 FD9  CONST_36  C5    N1   C9   C10     0.00   0.0  0
 FD9  CONST_37  O     C3   C2   C5    180.00   0.0  0
 FD9  CONST_38  N     C1   C2   C5    180.00   0.0  0
 FD9  CONST_39  C     C1   C2   C3    180.00   0.0  0
 FD9  CONST_40  C1    C2   C3   C4    180.00   0.0  0
 FD9  CONST_41  N     O    C3   C4    180.00   0.0  0
 FD9  CONST_42  C     C1   N    O     180.00   0.0  0
 FD9  CONST_43  C18   C19  C14  O1    180.00   0.0  0
 FD9  CONST_44  C16   C15  C14  O1    180.00   0.0  0
 FD9  CONST_45  N2    C17  C18  C19   180.00   0.0  0
 FD9  CONST_46  N2    C17  C16  C15   180.00   0.0  0
 FD9  CONST_47  H13   C13  C8   C7      0.00   0.0  0
 FD9  CONST_48  H6    C6   C7   C8    180.00   0.0  0
 FD9  CONST_49  H10   C10  C9   C8    180.00   0.0  0
 FD9  CONST_50  H11   C11  C12  C13   180.00   0.0  0
 FD9  CONST_51  H18   C18  C19  C14   180.00   0.0  0
 FD9  CONST_52  H16   C16  C15  C14   180.00   0.0  0
 FD9  CONST_53  H15   C15  C14  C19   180.00   0.0  0
 FD9  CONST_54  H19   C19  C18  C17   180.00   0.0  0
 FD9  CONST_55  C21   C20  N2   C17   180.00   0.0  0
 FD9  CONST_56  C20   N2   C17  C18     0.00   0.0  0
 FD9  CONST_57  C20   N2   C17  C16   180.00   0.0  0
 FD9  CONST_58  H2    N2   C17  C18   180.00   0.0  0
 FD9  CONST_59  O2    C20  N2   C17     0.00   0.0  0
 FD9  Var_01    C23   C24  N3   C21    33.85  30.0  1
 FD9  Var_02    C24   C23  C22  C21    28.90  30.0  1
 FD9  Var_03    C22   C23  C24  N3    -39.15  30.0  1
 FD9  Var_04    C2    C5   N1   C6    -58.37  30.0  2
 FD9  Var_05    C19   C14  O1   C12  -107.08  30.0  2
 FD9  Var_06    C3    C2   C5   N1    116.54  30.0  2
 FD9  Var_07    H41C  C4   C3   C2    115.00  30.0  2
 FD9  Var_08    HC1   C    C1   C2     67.19  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
 FD9  chir_01  C21  C20  N3  C22  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
 FD9  plan-1  C5   0.020
 FD9  plan-1  C2   0.020
 FD9  plan-1  C3   0.020
 FD9  plan-1  C4   0.020
 FD9  plan-1  O    0.020
 FD9  plan-1  N    0.020
 FD9  plan-1  C1   0.020
 FD9  plan-1  C    0.020
 FD9  plan-2  O1   0.020
 FD9  plan-2  C14  0.020
 FD9  plan-2  C19  0.020
 FD9  plan-2  C18  0.020
 FD9  plan-2  C17  0.020
 FD9  plan-2  C16  0.020
 FD9  plan-2  C15  0.020
 FD9  plan-2  N2   0.020
 FD9  plan-2  H19  0.020
 FD9  plan-2  H15  0.020
 FD9  plan-2  H18  0.020
 FD9  plan-2  H16  0.020
 FD9  plan-3  N4   0.020
 FD9  plan-3  C25  0.020
 FD9  plan-3  C7   0.020
 FD9  plan-3  C6   0.020
 FD9  plan-3  C8   0.020
 FD9  plan-3  C13  0.020
 FD9  plan-3  C12  0.020
 FD9  plan-3  C11  0.020
 FD9  plan-3  C10  0.020
 FD9  plan-3  C9   0.020
 FD9  plan-3  N1   0.020
 FD9  plan-3  C5   0.020
 FD9  plan-3  O1   0.020
 FD9  plan-3  H6   0.020
 FD9  plan-3  H13  0.020
 FD9  plan-3  H11  0.020
 FD9  plan-3  H10  0.020
 FD9  plan-4  C17  0.020
 FD9  plan-4  N2   0.020
 FD9  plan-4  C20  0.020
 FD9  plan-4  O2   0.020
 FD9  plan-4  C21  0.020
 FD9  plan-4  H2   0.020

