# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 05:10:09 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: N-{4-methyl-3-[8-methyl-7-oxo-2-(phenylamino)-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl]phenyl}-3-(trifluoromethyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)C(=Cc2cnc(Nc3ccccc3)nc12)c4cc(NC(=O)c5cccc(c5)C(F)(F)F)ccc4C
#
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
 FPX  FPX  N-{4-methyl-3-[8-methyl-7-oxo-2-(phenylamino)-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl]phenyl}-3-(trifluoromethyl)benzamide  ligand  61  39  .  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_FPX
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
 FPX  C1    C  CH3   0  -0.747   1.0072   4.8734  -0.8911
 FPX  C2    C  CR6   0   0.064  -0.2098   4.0126  -0.7220
 FPX  C3    C  CR16  0  -0.284  -1.4740   4.5193  -1.0081
 FPX  C4    C  CR16  0  -0.349  -2.6148   3.7473  -0.8893
 FPX  C5    C  CR6   0   0.382  -2.5277   2.4171  -0.4828
 FPX  N6    N  NH1   0  -0.765  -3.7308   1.7068  -0.3911
 FPX  C7    C  C     0   0.538  -3.9368   0.4101  -0.0641
 FPX  O8    O  O     0  -0.459  -3.0462  -0.3919   0.1579
 FPX  C9    C  CR6   0  -0.021  -5.3744  -0.0036  -0.0041
 FPX  C10   C  CR16  0  -0.288  -6.4097   0.8806   0.2941
 FPX  C11   C  CR16  0  -0.223  -7.7170   0.4286   0.3598
 FPX  C12   C  CR16  0  -0.280  -8.0108  -0.9063   0.1243
 FPX  C13   C  CR6   0  -0.172  -6.9805  -1.7913  -0.1635
 FPX  C14   C  CR16  0  -0.292  -5.6669  -1.3453  -0.2170
 FPX  C15   C  CT    0   1.057  -7.2501  -3.2393  -0.4349
 FPX  F16   F  F     0  -0.301  -8.5299  -3.5693  -0.2473
 FPX  F17   F  F     0  -0.313  -6.9396  -3.5689  -1.6971
 FPX  F18   F  F     0  -0.312  -6.5170  -4.0344   0.3562
 FPX  C19   C  CR16  0  -0.347  -1.2710   1.8907  -0.1895
 FPX  C20   C  CR6   0   0.090  -0.1293   2.6809  -0.3015
 FPX  C21   C  CR6   0  -0.223   1.1759   2.0499  -0.0046
 FPX  C22   C  CR16  0  -0.172   1.6869   1.0685  -0.7774
 FPX  C23   C  CR66  0  -0.114   2.9384   0.4765  -0.4612
 FPX  C24   C  CR16  0  -0.013   3.5558  -0.5228  -1.2054
 FPX  N25   N  N     0  -0.474   4.7255  -1.0420  -0.8983
 FPX  C26   C  CR6   0   0.625   5.3188  -0.5484   0.1939
 FPX  N27   N  NH1   0  -0.763   6.5326  -1.0155   0.5728
 FPX  C28   C  CR6   0   0.364   7.3816  -1.9718   0.0188
 FPX  C29   C  CR16  0  -0.351   8.6367  -2.1025   0.6249
 FPX  C30   C  CR16  0  -0.245   9.5547  -3.0272   0.1608
 FPX  C31   C  CR16  0  -0.275   9.2455  -3.8450  -0.9194
 FPX  C32   C  CR16  0  -0.245   8.0018  -3.7181  -1.5191
 FPX  C33   C  CR16  0  -0.309   7.0680  -2.7956  -1.0645
 FPX  N34   N  N     0  -0.510   4.8268   0.4009   0.9882
 FPX  C35   C  CR66  0   0.572   3.6514   0.9101   0.6729
 FPX  N36   N  NR6   0  -0.587   3.1121   1.8818   1.4678
 FPX  C37   C  CH3   0  -0.542   3.8069   2.3369   2.6663
 FPX  C38   C  CR6   0   0.569   1.8898   2.4865   1.1924
 FPX  O39   O  O     0  -0.458   1.4561   3.3388   1.9496
 FPX  H1    H  HCH3  0   0.252   1.3968   5.2097   0.0704
 FPX  H1A   H  HCH3  0   0.241   1.8130   4.3387  -1.3953
 FPX  H1B   H  HCH3  0   0.249   0.7760   5.7587  -1.4821
 FPX  H3    H  HCR6  0   0.255  -1.5721   5.5449  -1.3428
 FPX  H4    H  HCR6  0   0.271  -3.5798   4.1823  -1.1224
 FPX  HN6   H  HNH1  0   0.426  -4.5443   2.2431  -0.6504
 FPX  H10   H  HCR6  0   0.274  -6.2136   1.9246   0.5034
 FPX  H11   H  HCR6  0   0.280  -8.5134   1.1191   0.6003
 FPX  H12   H  HCR6  0   0.280  -9.0382  -1.2386   0.1735
 FPX  H14   H  HCR6  0   0.280  -4.8588  -2.0335  -0.4304
 FPX  H19   H  HCR6  0   0.278  -1.1612   0.8683   0.1333
 FPX  H22   H  HCR6  0   0.277   1.1547   0.7297  -1.6592
 FPX  H24   H  HCR6  0   0.283   3.0647  -0.9101  -2.0924
 FPX  HN27  H  HNH1  0   0.413   6.8897  -0.5535   1.3963
 FPX  H29   H  HCR6  0   0.269   8.8926  -1.4711   1.4683
 FPX  H30   H  HCR6  0   0.259  10.5187  -3.1047   0.6465
 FPX  H31   H  HCR6  0   0.254   9.9626  -4.5669  -1.2863
 FPX  H32   H  HCR6  0   0.257   7.7417  -4.3474  -2.3608
 FPX  H33   H  HCR6  0   0.285   6.1086  -2.7194  -1.5485
 FPX  H37   H  HCH3  0   0.257   4.1097   3.3767   2.5571
 FPX  H37A  H  HCH3  0   0.258   3.1544   2.2499   3.5315
 FPX  H37B  H  HCH3  0   0.276   4.6865   1.7253   2.8208

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
 FPX  C1   C2    single    1.500  0.020  1.500
 FPX  C2   C3    aromatic  1.392  0.020  1.392
 FPX  C2   C20   aromatic  1.399  0.020  1.399
 FPX  C3   C4    aromatic  1.383  0.020  1.383
 FPX  C4   C5    aromatic  1.394  0.020  1.394
 FPX  C5   N6    single    1.400  0.020  1.400
 FPX  C5   C19   aromatic  1.394  0.020  1.394
 FPX  N6   C7    single    1.353  0.020  1.353
 FPX  C7   O8    double    1.219  0.020  1.219
 FPX  C7   C9    single    1.497  0.020  1.497
 FPX  C9   C10   aromatic  1.394  0.020  1.394
 FPX  C9   C14   aromatic  1.390  0.020  1.390
 FPX  C10  C11   aromatic  1.385  0.020  1.385
 FPX  C11  C12   aromatic  1.387  0.020  1.387
 FPX  C12  C13   aromatic  1.388  0.020  1.388
 FPX  C13  C14   aromatic  1.388  0.020  1.388
 FPX  C13  C15   single    1.498  0.020  1.498
 FPX  C15  F16   single    1.335  0.020  1.335
 FPX  C15  F17   single    1.341  0.020  1.341
 FPX  C15  F18   single    1.340  0.020  1.340
 FPX  C19  C20   aromatic  1.393  0.020  1.393
 FPX  C20  C21   single    1.480  0.020  1.480
 FPX  C21  C22   double    1.350  0.020  1.350
 FPX  C21  C38   single    1.460  0.020  1.460
 FPX  C22  C23   single    1.420  0.020  1.420
 FPX  C23  C24   aromatic  1.391  0.020  1.391
 FPX  C23  C35   aromatic  1.408  0.020  1.408
 FPX  C24  N25   aromatic  1.316  0.020  1.316
 FPX  N25  C26   aromatic  1.337  0.020  1.337
 FPX  C26  N27   single    1.355  0.020  1.355
 FPX  C26  N34   aromatic  1.332  0.020  1.332
 FPX  N27  C28   single    1.394  0.020  1.394
 FPX  C28  C29   aromatic  1.400  0.020  1.400
 FPX  C28  C33   aromatic  1.397  0.020  1.397
 FPX  C29  C30   aromatic  1.383  0.020  1.383
 FPX  C30  C31   aromatic  1.390  0.020  1.390
 FPX  C31  C32   aromatic  1.387  0.020  1.387
 FPX  C32  C33   aromatic  1.389  0.020  1.389
 FPX  N34  C35   aromatic  1.319  0.020  1.319
 FPX  C35  N36   single    1.366  0.020  1.366
 FPX  N36  C37   single    1.458  0.020  1.458
 FPX  N36  C38   single    1.391  0.020  1.391
 FPX  C38  O39   double    1.220  0.020  1.220
 FPX  C1   H1    single    0.970  0.020  1.090
 FPX  C1   H1A   single    0.970  0.020  1.090
 FPX  C1   H1B   single    0.970  0.020  1.090
 FPX  C3   H3    single    0.930  0.020  1.080
 FPX  C4   H4    single    0.930  0.020  1.080
 FPX  N6   HN6   single    0.860  0.020  1.020
 FPX  C10  H10   single    0.930  0.020  1.080
 FPX  C11  H11   single    0.930  0.020  1.080
 FPX  C12  H12   single    0.930  0.020  1.080
 FPX  C14  H14   single    0.930  0.020  1.080
 FPX  C19  H19   single    0.930  0.020  1.080
 FPX  C22  H22   single    0.930  0.020  1.080
 FPX  C24  H24   single    0.930  0.020  1.080
 FPX  N27  HN27  single    0.860  0.020  1.020
 FPX  C29  H29   single    0.930  0.020  1.080
 FPX  C30  H30   single    0.930  0.020  1.080
 FPX  C31  H31   single    0.930  0.020  1.080
 FPX  C32  H32   single    0.930  0.020  1.080
 FPX  C33  H33   single    0.930  0.020  1.080
 FPX  C37  H37   single    0.970  0.020  1.090
 FPX  C37  H37A  single    0.970  0.020  1.090
 FPX  C37  H37B  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
 FPX  H1B   C1   H1A   107.73  3.000
 FPX  H1B   C1   H1    107.67  3.000
 FPX  H1A   C1   H1    107.15  3.000
 FPX  H1B   C1   C2    110.81  3.000
 FPX  H1A   C1   C2    111.73  3.000
 FPX  H1    C1   C2    111.55  3.000
 FPX  C20   C2   C3    117.44  3.000
 FPX  C20   C2   C1    122.24  3.000
 FPX  C3    C2   C1    120.32  3.000
 FPX  H3    C3   C4    118.71  3.000
 FPX  H3    C3   C2    119.38  3.000
 FPX  C4    C3   C2    121.91  3.000
 FPX  H4    C4   C5    120.09  3.000
 FPX  H4    C4   C3    119.48  3.000
 FPX  C5    C4   C3    120.43  3.000
 FPX  C19   C5   N6    124.71  3.000
 FPX  C19   C5   C4    118.57  3.000
 FPX  N6    C5   C4    116.72  3.000
 FPX  HN6   N6   C7    116.68  3.000
 FPX  HN6   N6   C5    113.99  3.000
 FPX  C7    N6   C5    129.26  3.000
 FPX  C9    C7   O8    120.83  3.000
 FPX  C9    C7   N6    114.88  3.000
 FPX  O8    C7   N6    124.29  3.000
 FPX  C14   C9   C10   119.27  3.000
 FPX  C14   C9   C7    117.57  3.000
 FPX  C10   C9   C7    123.13  3.000
 FPX  H10   C10  C11   118.47  3.000
 FPX  H10   C10  C9    121.23  3.000
 FPX  C11   C10  C9    120.29  3.000
 FPX  H11   C11  C12   119.76  3.000
 FPX  H11   C11  C10   119.84  3.000
 FPX  C12   C11  C10   120.40  3.000
 FPX  H12   C12  C13   121.25  3.000
 FPX  H12   C12  C11   119.31  3.000
 FPX  C13   C12  C11   119.44  3.000
 FPX  C15   C13  C14   118.29  3.000
 FPX  C15   C13  C12   121.35  3.000
 FPX  C14   C13  C12   120.35  3.000
 FPX  H14   C14  C13   120.64  3.000
 FPX  H14   C14  C9    119.13  3.000
 FPX  C13   C14  C9    120.23  3.000
 FPX  F18   C15  F17   106.45  3.000
 FPX  F18   C15  F16   107.15  3.000
 FPX  F17   C15  F16   107.07  3.000
 FPX  F18   C15  C13   111.60  3.000
 FPX  F17   C15  C13   111.50  3.000
 FPX  F16   C15  C13   112.71  3.000
 FPX  H19   C19  C20   118.60  3.000
 FPX  H19   C19  C5    120.88  3.000
 FPX  C20   C19  C5    120.52  3.000
 FPX  C21   C20  C19   117.70  3.000
 FPX  C21   C20  C2    121.14  3.000
 FPX  C19   C20  C2    121.13  3.000
 FPX  C38   C21  C22   120.11  3.000
 FPX  C38   C21  C20   117.91  3.000
 FPX  C22   C21  C20   121.94  3.000
 FPX  H22   C22  C23   118.90  3.000
 FPX  H22   C22  C21   120.47  3.000
 FPX  C23   C22  C21   120.61  3.000
 FPX  C35   C23  C24   115.31  3.000
 FPX  C35   C23  C22   119.82  3.000
 FPX  C24   C23  C22   124.87  3.000
 FPX  H24   C24  N25   116.88  3.000
 FPX  H24   C24  C23   119.53  3.000
 FPX  N25   C24  C23   123.58  3.000
 FPX  C26   N25  C24   116.06  3.000
 FPX  N34   C26  N27   114.20  3.000
 FPX  N34   C26  N25   125.89  3.000
 FPX  N27   C26  N25   119.91  3.000
 FPX  HN27  N27  C28   115.01  3.000
 FPX  HN27  N27  C26   112.79  3.000
 FPX  C28   N27  C26   132.17  3.000
 FPX  C33   C28  C29   118.83  3.000
 FPX  C33   C28  N27   125.19  3.000
 FPX  C29   C28  N27   115.98  3.000
 FPX  H29   C29  C30   119.58  3.000
 FPX  H29   C29  C28   119.62  3.000
 FPX  C30   C29  C28   120.80  3.000
 FPX  H30   C30  C31   120.33  3.000
 FPX  H30   C30  C29   119.24  3.000
 FPX  C31   C30  C29   120.44  3.000
 FPX  H31   C31  C32   120.60  3.000
 FPX  H31   C31  C30   120.59  3.000
 FPX  C32   C31  C30   118.81  3.000
 FPX  H32   C32  C33   118.62  3.000
 FPX  H32   C32  C31   119.90  3.000
 FPX  C33   C32  C31   121.48  3.000
 FPX  H33   C33  C32   119.91  3.000
 FPX  H33   C33  C28   120.45  3.000
 FPX  C32   C33  C28   119.64  3.000
 FPX  C35   N34  C26   117.50  3.000
 FPX  N36   C35  N34   119.16  3.000
 FPX  N36   C35  C23   119.19  3.000
 FPX  N34   C35  C23   121.65  3.000
 FPX  C38   N36  C37   116.46  3.000
 FPX  C38   N36  C35   122.74  3.000
 FPX  C37   N36  C35   120.80  3.000
 FPX  H37B  C37  H37A  109.20  3.000
 FPX  H37B  C37  H37   109.14  3.000
 FPX  H37A  C37  H37   108.86  3.000
 FPX  H37B  C37  N36   109.16  3.000
 FPX  H37A  C37  N36   110.08  3.000
 FPX  H37   C37  N36   110.38  3.000
 FPX  O39   C38  N36   119.55  3.000
 FPX  O39   C38  C21   122.95  3.000
 FPX  N36   C38  C21   117.50  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
 FPX  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 FPX  CONST_02  C5   C19  C20  C2      0.00   0.0  0
 FPX  CONST_03  C19  C20  C2   C3      0.00   0.0  0
 FPX  CONST_04  C19  C5   C4   C3      0.00   0.0  0
 FPX  CONST_05  C20  C2   C3   C4      0.00   0.0  0
 FPX  CONST_06  C20  C19  C5   C4      0.00   0.0  0
 FPX  CONST_07  C12  C11  C10  C9      0.00   0.0  0
 FPX  CONST_08  C12  C13  C14  C9      0.00   0.0  0
 FPX  CONST_09  C13  C14  C9   C10     0.00   0.0  0
 FPX  CONST_10  C13  C12  C11  C10     0.00   0.0  0
 FPX  CONST_11  C14  C9   C10  C11     0.00   0.0  0
 FPX  CONST_12  C14  C13  C12  C11     0.00   0.0  0
 FPX  CONST_13  C26  N25  C24  C23     0.00   0.0  0
 FPX  CONST_14  C26  N34  C35  C23     0.00   0.0  0
 FPX  CONST_15  N34  C35  C23  C24     0.00   0.0  0
 FPX  CONST_16  N34  C26  N25  C24     0.00   0.0  0
 FPX  CONST_17  C35  C23  C24  N25     0.00   0.0  0
 FPX  CONST_18  C35  N34  C26  N25     0.00   0.0  0
 FPX  CONST_19  C31  C30  C29  C28     0.00   0.0  0
 FPX  CONST_20  C31  C32  C33  C28     0.00   0.0  0
 FPX  CONST_21  C32  C33  C28  C29     0.00   0.0  0
 FPX  CONST_22  C32  C31  C30  C29     0.00   0.0  0
 FPX  CONST_23  C33  C28  C29  C30     0.00   0.0  0
 FPX  CONST_24  C33  C32  C31  C30     0.00   0.0  0
 FPX  CONST_25  C21  C20  C2   C3    180.00   0.0  0
 FPX  CONST_26  C21  C20  C19  C5    180.00   0.0  0
 FPX  CONST_27  C35  N36  C38  C21     0.00   0.0  0
 FPX  CONST_28  C4   C3   C2   C1    180.00   0.0  0
 FPX  CONST_29  C19  C20  C2   C1    180.00   0.0  0
 FPX  CONST_30  C21  C20  C2   C1      0.00   0.0  0
 FPX  CONST_31  N6   C5   C4   C3    180.00   0.0  0
 FPX  CONST_32  C20  C19  C5   N6    180.00   0.0  0
 FPX  CONST_33  C11  C10  C9   C7    180.00   0.0  0
 FPX  CONST_34  C13  C14  C9   C7    180.00   0.0  0
 FPX  CONST_35  C15  C13  C14  C9    180.00   0.0  0
 FPX  CONST_36  C15  C13  C12  C11   180.00   0.0  0
 FPX  CONST_37  N27  C26  N25  C24   180.00   0.0  0
 FPX  CONST_38  C35  N34  C26  N27   180.00   0.0  0
 FPX  CONST_39  C30  C29  C28  N27   180.00   0.0  0
 FPX  CONST_40  C32  C33  C28  N27   180.00   0.0  0
 FPX  CONST_41  C37  N36  C38  C21   180.00   0.0  0
 FPX  CONST_42  O39  C38  N36  C35   180.00   0.0  0
 FPX  CONST_43  H4   C4   C3   C2    180.00   0.0  0
 FPX  CONST_44  H19  C19  C20  C2    180.00   0.0  0
 FPX  CONST_45  H3   C3   C4   C5    180.00   0.0  0
 FPX  CONST_46  H11  C11  C10  C9    180.00   0.0  0
 FPX  CONST_47  H14  C14  C9   C10   180.00   0.0  0
 FPX  CONST_48  H12  C12  C11  C10   180.00   0.0  0
 FPX  CONST_49  H10  C10  C11  C12   180.00   0.0  0
 FPX  CONST_50  H24  C24  C23  C22     0.00   0.0  0
 FPX  CONST_51  H30  C30  C29  C28   180.00   0.0  0
 FPX  CONST_52  H32  C32  C33  C28   180.00   0.0  0
 FPX  CONST_53  H33  C33  C28  C29   180.00   0.0  0
 FPX  CONST_54  H31  C31  C30  C29   180.00   0.0  0
 FPX  CONST_55  H29  C29  C30  C31   180.00   0.0  0
 FPX  CONST_56  C9   C7   N6   C5    180.00   0.0  0
 FPX  CONST_57  C7   N6   C5   C4    180.00   0.0  0
 FPX  CONST_58  C19  C5   N6   C7      0.00   0.0  0
 FPX  CONST_59  O39  C38  N36  C37     0.00   0.0  0
 FPX  CONST_60  HN6  N6   C5   C4      0.00   0.0  0
 FPX  CONST_61  O8   C7   N6   C5      0.00   0.0  0
 FPX  Var_01    C22  C21  C20  C2   -111.69  30.0  2
 FPX  Var_02    C28  N27  C26  N25     0.86  30.0  2
 FPX  Var_03    C29  C28  N27  C26   173.93  30.0  2
 FPX  Var_04    C10  C9   C7   N6    -27.62  30.0  2
 FPX  Var_05    F16  C15  C13  C12    -5.69  30.0  2
 FPX  Var_06    H1   C1   C2   C3    105.02  30.0  2
 FPX  Var_07    H37  C37  N36  C35   114.42  30.0  3

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
 FPX  plan-1  C1   0.020
 FPX  plan-1  C2   0.020
 FPX  plan-1  C3   0.020
 FPX  plan-1  C4   0.020
 FPX  plan-1  C5   0.020
 FPX  plan-1  N6   0.020
 FPX  plan-1  C19  0.020
 FPX  plan-1  C20  0.020
 FPX  plan-1  C21  0.020
 FPX  plan-1  H3   0.020
 FPX  plan-1  H4   0.020
 FPX  plan-1  H19  0.020
 FPX  plan-2  C7   0.020
 FPX  plan-2  C9   0.020
 FPX  plan-2  C10  0.020
 FPX  plan-2  C11  0.020
 FPX  plan-2  C12  0.020
 FPX  plan-2  C13  0.020
 FPX  plan-2  C14  0.020
 FPX  plan-2  C15  0.020
 FPX  plan-2  H10  0.020
 FPX  plan-2  H11  0.020
 FPX  plan-2  H12  0.020
 FPX  plan-2  H14  0.020
 FPX  plan-3  N27  0.020
 FPX  plan-3  C28  0.020
 FPX  plan-3  C29  0.020
 FPX  plan-3  C30  0.020
 FPX  plan-3  C31  0.020
 FPX  plan-3  C32  0.020
 FPX  plan-3  C33  0.020
 FPX  plan-3  H29  0.020
 FPX  plan-3  H30  0.020
 FPX  plan-3  H31  0.020
 FPX  plan-3  H32  0.020
 FPX  plan-3  H33  0.020
 FPX  plan-4  C20  0.020
 FPX  plan-4  C21  0.020
 FPX  plan-4  C22  0.020
 FPX  plan-4  C23  0.020
 FPX  plan-4  C24  0.020
 FPX  plan-4  N25  0.020
 FPX  plan-4  C26  0.020
 FPX  plan-4  N27  0.020
 FPX  plan-4  N34  0.020
 FPX  plan-4  C35  0.020
 FPX  plan-4  N36  0.020
 FPX  plan-4  C37  0.020
 FPX  plan-4  C38  0.020
 FPX  plan-4  O39  0.020
 FPX  plan-4  H22  0.020
 FPX  plan-4  H24  0.020
 FPX  plan-5  C5   0.020
 FPX  plan-5  N6   0.020
 FPX  plan-5  C7   0.020
 FPX  plan-5  O8   0.020
 FPX  plan-5  C9   0.020
 FPX  plan-5  HN6  0.020

