# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 10:49:55 2020
#   Inital geometry file: a 147 line input string
#   Ligand name: 3'-chloro-5'-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)biphenyl-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](Nc1cc2n(nc(C)c2cn1)c3cc(Cl)cc(c3)c4ccccc4C(N)=O)c5ccccc5
#
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
 3FR  3FR  3'-chloro-5'-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)biphenyl-2-carboxamide  ligand  59  35  .  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_3FR
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
 3FR  C31   C   CR16  0  -0.251   6.9671  -0.3810  -2.3590
 3FR  C30   C   CR16  0  -0.239   5.7921  -0.0129  -2.9961
 3FR  C28   C   CR6   0   0.089   4.5647  -0.2909  -0.9284
 3FR  C24   C   CH3   0  -0.654  -4.1183  -1.1548   1.6466
 3FR  C23   C   CR16  0  -0.350   2.4232   0.8153  -0.3258
 3FR  C22   C   CR6   0   0.073   3.2640  -0.2855  -0.2236
 3FR  C17   C   CR5   0   0.253  -0.0935   4.0215   0.0410
 3FR  C20   C   CR6   0  -0.020   1.6217  -1.3889   1.1220
 3FR  C12   C   CR56  0  -0.248  -1.3409   3.3275   0.0272
 3FR  C13   C   CR16  0  -0.112  -2.6878   3.6644  -0.0701
 3FR  C11   C   CR56  0   0.573  -1.0123   1.9679   0.1211
 3FR  C10   C   CR16  0  -0.484  -1.9933   0.9845   0.0847
 3FR  C9    C   CR6   0   0.512  -3.3097   1.4439  -0.0192
 3FR  C7    C   CH1   0  -0.190  -4.3039  -0.8261   0.1641
 3FR  C4    C   CR16  0  -0.324  -5.4256  -2.3612  -1.4890
 3FR  C5    C   CR6   0   0.164  -5.5358  -1.4860  -0.4135
 3FR  C6    C   CR16  0  -0.308  -6.7999  -1.2301   0.1149
 3FR  C3    C   CR16  0  -0.237  -6.5511  -2.9749  -2.0246
 3FR  C2    C   CR16  0  -0.267  -7.8055  -2.7135  -1.4919
 3FR  C1    C   CR16  0  -0.238  -7.9270  -1.8364  -0.4212
 3FR  O36   O   O     0  -0.465   5.3646  -0.0423   1.9729
 3FR  N35   N   NH2   0  -0.788   6.3721  -2.0265   1.5750
 3FR  C33   C   CR6   0  -0.081   5.7553  -0.6542  -0.2883
 3FR  C32   C   CR16  0  -0.255   6.9435  -0.7052  -1.0102
 3FR  C29   C   CR16  0  -0.292   4.6018   0.0241  -2.2847
 3FR  C21   C   CR16  0  -0.272   2.8508  -1.4087   0.4909
 3FR  CL    CL  CL    0  -0.117   1.1147  -2.7706   2.0332
 3FR  C19   C   CR16  0  -0.287   0.7827  -0.2888   1.0586
 3FR  C18   C   CR6   0   0.381   1.1848   0.8095   0.3077
 3FR  N15   N   NR5   0  -0.547   0.3460   1.9247   0.2015
 3FR  N16   N   N     0  -0.274   0.8886   3.1732   0.1388
 3FR  N14   N   N     0  -0.469  -3.6367   2.7577  -0.0835
 3FR  H31   H   HCR6  0   0.266   7.9000  -0.4118  -2.9059
 3FR  H30   H   HCR6  0   0.267   5.7970   0.2355  -4.0491
 3FR  H26   H   HCH3  0   0.256  -0.3318   5.9967   0.8121
 3FR  H26A  H   HCH3  0   0.258   1.1914   5.7219  -0.0403
 3FR  H26B  H   HCH3  0   0.255  -0.3186   5.9005  -0.9416
 3FR  H24A  H   HCH3  0   0.237  -3.2156  -0.6877   2.0430
 3FR  H24B  H   HCH3  0   0.234  -4.9619  -0.8005   2.2393
 3FR  H23   H   HCR6  0   0.276   2.7338   1.6849  -0.8889
 3FR  H13   H   HCR6  0   0.267  -3.0017   4.7014  -0.1399
 3FR  H10   H   HCR6  0   0.280  -1.7612  -0.0689   0.1138
 3FR  H7    H   HCH1  0   0.262  -3.4452  -1.2227  -0.3842
 3FR  H4    H   HCR6  0   0.253  -4.4499  -2.5673  -1.9129
 3FR  H6    H   HCR6  0   0.257  -6.9151  -0.5541   0.9542
 3FR  H3    H   HCR6  0   0.257  -6.4469  -3.6556  -2.8596
 3FR  H2    H   HCR6  0   0.258  -8.6837  -3.1915  -1.9061
 3FR  H1    H   HCR6  0   0.257  -8.9015  -1.6280   0.0010
 3FR  HN35  H   HNH2  0   0.407   6.4672  -2.2512   2.5526
 3FR  HN3A  H   HNH2  0   0.415   6.6526  -2.7253   0.9087
 3FR  H32   H   HCR6  0   0.271   7.8658  -0.9731  -0.5103
 3FR  H29   H   HCR6  0   0.264   3.6815   0.2814  -2.7939
 3FR  H21   H   HCR6  0   0.280   3.4763  -2.2898   0.5449
 3FR  H19   H   HCR6  0   0.294  -0.1459  -0.2800   1.6113
 3FR  C34   C   C     0   0.432   5.7993  -0.8766   1.1949
 3FR  N8    N   NH1   0  -0.661  -4.3692   0.6008  -0.0907
 3FR  C26   C   CH3   0  -0.741   0.1286   5.4885  -0.0362
 3FR  H24   H   HCH3  0   0.239  -4.0285  -2.2317   1.7894
 3FR  HN8   H   HNH1  0   0.387  -5.2721   1.0459  -0.0308

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
 3FR  C31  C30   aromatic  1.386  0.020  1.386
 3FR  C31  C32   aromatic  1.387  0.020  1.387
 3FR  C30  C29   aromatic  1.387  0.020  1.387
 3FR  C28  C22   single    1.479  0.020  1.479
 3FR  C28  C33   aromatic  1.400  0.020  1.400
 3FR  C28  C29   aromatic  1.393  0.020  1.393
 3FR  C26  C17   single    1.486  0.020  1.486
 3FR  C24  C7    single    1.530  0.020  1.530
 3FR  C23  C22   aromatic  1.389  0.020  1.389
 3FR  C23  C18   aromatic  1.391  0.020  1.391
 3FR  C22  C21   aromatic  1.394  0.020  1.394
 3FR  C17  C12   aromatic  1.428  0.020  1.428
 3FR  C17  N16   aromatic  1.301  0.020  1.301
 3FR  C20  C21   aromatic  1.382  0.020  1.382
 3FR  C20  CL    single    1.731  0.020  1.731
 3FR  C20  C19   aromatic  1.385  0.020  1.385
 3FR  C12  C13   aromatic  1.392  0.020  1.392
 3FR  C12  C11   aromatic  1.402  0.020  1.402
 3FR  C13  N14   aromatic  1.313  0.020  1.313
 3FR  C11  C10   aromatic  1.389  0.020  1.389
 3FR  C11  N15   aromatic  1.361  0.020  1.361
 3FR  C10  C9    aromatic  1.398  0.020  1.398
 3FR  C9   N14   aromatic  1.355  0.020  1.355
 3FR  C9   N8    single    1.356  0.020  1.356
 3FR  C7   C5    single    1.512  0.020  1.512
 3FR  C7   N8    single    1.451  0.020  1.451
 3FR  C4   C5    aromatic  1.391  0.020  1.391
 3FR  C4   C3    aromatic  1.389  0.020  1.389
 3FR  C5   C6    aromatic  1.394  0.020  1.394
 3FR  C6   C1    aromatic  1.388  0.020  1.388
 3FR  C3   C2    aromatic  1.388  0.020  1.388
 3FR  C2   C1    aromatic  1.389  0.020  1.389
 3FR  O36  C34   double    1.221  0.020  1.221
 3FR  C34  N35   single    1.340  0.020  1.340
 3FR  C34  C33   single    1.500  0.020  1.500
 3FR  C33  C32   aromatic  1.391  0.020  1.391
 3FR  C19  C18   aromatic  1.390  0.020  1.390
 3FR  C18  N15   single    1.399  0.020  1.399
 3FR  N15  N16   aromatic  1.363  0.020  1.363
 3FR  C31  H31   single    0.930  0.020  1.080
 3FR  C30  H30   single    0.930  0.020  1.080
 3FR  C26  H26   single    0.970  0.020  1.090
 3FR  C26  H26A  single    0.970  0.020  1.090
 3FR  C26  H26B  single    0.970  0.020  1.090
 3FR  C24  H24   single    0.970  0.020  1.090
 3FR  C24  H24A  single    0.970  0.020  1.090
 3FR  C24  H24B  single    0.970  0.020  1.090
 3FR  C23  H23   single    0.930  0.020  1.080
 3FR  C13  H13   single    0.930  0.020  1.080
 3FR  C10  H10   single    0.930  0.020  1.080
 3FR  C7   H7    single    0.970  0.020  1.090
 3FR  C4   H4    single    0.930  0.020  1.080
 3FR  C6   H6    single    0.930  0.020  1.080
 3FR  C3   H3    single    0.930  0.020  1.080
 3FR  C2   H2    single    0.930  0.020  1.080
 3FR  C1   H1    single    0.930  0.020  1.080
 3FR  N35  HN35  single    0.860  0.020  1.020
 3FR  N35  HN3A  single    0.860  0.020  1.020
 3FR  C32  H32   single    0.930  0.020  1.080
 3FR  C29  H29   single    0.930  0.020  1.080
 3FR  C21  H21   single    0.930  0.020  1.080
 3FR  C19  H19   single    0.930  0.020  1.080
 3FR  N8   HN8   single    0.890  0.020  1.040

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
 3FR  H31   C31  C32   119.96  3.000
 3FR  H31   C31  C30   120.40  3.000
 3FR  C32   C31  C30   119.63  3.000
 3FR  H30   C30  C29   119.79  3.000
 3FR  H30   C30  C31   120.30  3.000
 3FR  C29   C30  C31   119.91  3.000
 3FR  C29   C28  C33   118.77  3.000
 3FR  C29   C28  C22   119.11  3.000
 3FR  C33   C28  C22   122.07  3.000
 3FR  H24B  C24  H24A  107.67  3.000
 3FR  H24B  C24  H24   108.28  3.000
 3FR  H24A  C24  H24   107.89  3.000
 3FR  H24B  C24  C7    111.29  3.000
 3FR  H24A  C24  C7    111.13  3.000
 3FR  H24   C24  C7    110.45  3.000
 3FR  H23   C23  C18   119.75  3.000
 3FR  H23   C23  C22   120.11  3.000
 3FR  C18   C23  C22   120.14  3.000
 3FR  C21   C22  C23   119.79  3.000
 3FR  C21   C22  C28   120.13  3.000
 3FR  C23   C22  C28   120.01  3.000
 3FR  N16   C17  C12   110.08  3.000
 3FR  N16   C17  C26   122.33  3.000
 3FR  C12   C17  C26   127.60  3.000
 3FR  C19   C20  CL    118.73  3.000
 3FR  C19   C20  C21   121.96  3.000
 3FR  CL    C20  C21   119.30  3.000
 3FR  C11   C12  C13   117.79  3.000
 3FR  C11   C12  C17   105.42  3.000
 3FR  C13   C12  C17   136.77  3.000
 3FR  H13   C13  N14   116.75  3.000
 3FR  H13   C13  C12   121.03  3.000
 3FR  N14   C13  C12   122.22  3.000
 3FR  N15   C11  C10   133.12  3.000
 3FR  N15   C11  C12   105.58  3.000
 3FR  C10   C11  C12   121.28  3.000
 3FR  H10   C10  C9    121.69  3.000
 3FR  H10   C10  C11   122.58  3.000
 3FR  C9    C10  C11   115.73  3.000
 3FR  N8    C9   N14   114.31  3.000
 3FR  N8    C9   C10   122.37  3.000
 3FR  N14   C9   C10   123.31  3.000
 3FR  H7    C7   N8    107.70  3.000
 3FR  H7    C7   C5    106.85  3.000
 3FR  N8    C7   C5    108.99  3.000
 3FR  H7    C7   C24   108.23  3.000
 3FR  N8    C7   C24   112.77  3.000
 3FR  C5    C7   C24   112.04  3.000
 3FR  H4    C4   C3    119.64  3.000
 3FR  H4    C4   C5    119.57  3.000
 3FR  C3    C4   C5    120.79  3.000
 3FR  C6    C5   C4    118.72  3.000
 3FR  C6    C5   C7    120.92  3.000
 3FR  C4    C5   C7    120.36  3.000
 3FR  H6    C6   C1    119.04  3.000
 3FR  H6    C6   C5    120.30  3.000
 3FR  C1    C6   C5    120.66  3.000
 3FR  H3    C3   C2    120.11  3.000
 3FR  H3    C3   C4    119.82  3.000
 3FR  C2    C3   C4    120.07  3.000
 3FR  H2    C2   C1    120.18  3.000
 3FR  H2    C2   C3    120.23  3.000
 3FR  C1    C2   C3    119.59  3.000
 3FR  H1    C1   C2    120.06  3.000
 3FR  H1    C1   C6    119.77  3.000
 3FR  C2    C1   C6    120.17  3.000
 3FR  HN3A  N35  HN35  117.49  3.000
 3FR  HN3A  N35  C34   121.85  3.000
 3FR  HN35  N35  C34   120.47  3.000
 3FR  C32   C33  C34   118.84  3.000
 3FR  C32   C33  C28   119.91  3.000
 3FR  C34   C33  C28   121.03  3.000
 3FR  H32   C32  C33   119.80  3.000
 3FR  H32   C32  C31   119.49  3.000
 3FR  C33   C32  C31   120.69  3.000
 3FR  H29   C29  C28   119.27  3.000
 3FR  H29   C29  C30   119.64  3.000
 3FR  C28   C29  C30   121.08  3.000
 3FR  H21   C21  C20   120.21  3.000
 3FR  H21   C21  C22   120.70  3.000
 3FR  C20   C21  C22   119.09  3.000
 3FR  H19   C19  C18   121.22  3.000
 3FR  H19   C19  C20   120.24  3.000
 3FR  C18   C19  C20   118.50  3.000
 3FR  N15   C18  C19   119.83  3.000
 3FR  N15   C18  C23   119.72  3.000
 3FR  C19   C18  C23   120.45  3.000
 3FR  N16   N15  C18   119.67  3.000
 3FR  N16   N15  C11   111.44  3.000
 3FR  C18   N15  C11   128.88  3.000
 3FR  N15   N16  C17   107.47  3.000
 3FR  C9    N14  C13   119.65  3.000
 3FR  C33   C34  N35   114.85  3.000
 3FR  C33   C34  O36   121.22  3.000
 3FR  N35   C34  O36   123.91  3.000
 3FR  HN8   N8   C7    117.64  3.000
 3FR  HN8   N8   C9    114.97  3.000
 3FR  C7    N8   C9    124.55  3.000
 3FR  H26B  C26  H26A  108.44  3.000
 3FR  H26B  C26  H26   107.25  3.000
 3FR  H26A  C26  H26   108.38  3.000
 3FR  H26B  C26  C17   110.79  3.000
 3FR  H26A  C26  C17   110.98  3.000
 3FR  H26   C26  C17   110.89  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
 3FR  CONST_01  C28   C29  C30  C31    0.00   0.0  0
 3FR  CONST_02  C28   C33  C32  C31    0.00   0.0  0
 3FR  CONST_03  C33   C32  C31  C30    0.00   0.0  0
 3FR  CONST_04  C22   C28  C29  C30  180.00   0.0  0
 3FR  CONST_05  C33   C28  C29  C30    0.00   0.0  0
 3FR  CONST_06  C18   C23  C22  C28  180.00   0.0  0
 3FR  CONST_07  C20   C21  C22  C28  180.00   0.0  0
 3FR  CONST_10  C20   C21  C22  C23    0.00   0.0  0
 3FR  CONST_11  C20   C19  C18  C23    0.00   0.0  0
 3FR  CONST_14  C32   C33  C28  C22  180.00   0.0  0
 3FR  CONST_15  C19   C18  C23  C22    0.00   0.0  0
 3FR  CONST_16  N15   C18  C23  C22  180.00   0.0  0
 3FR  CONST_17  C19   C20  C21  C22    0.00   0.0  0
 3FR  CONST_18  N14   C13  C12  C17  180.00   0.0  0
 3FR  CONST_19  C10   C11  C12  C17  180.00   0.0  0
 3FR  CONST_20  N15   C11  C12  C17    0.00   0.0  0
 3FR  CONST_21  C11   N15  N16  C17    0.00   0.0  0
 3FR  CONST_22  C18   N15  N16  C17  180.00   0.0  0
 3FR  CONST_23  N15   C18  C19  C20  180.00   0.0  0
 3FR  CONST_24  N15   N16  C17  C12    0.00   0.0  0
 3FR  CONST_25  C9    N14  C13  C12    0.00   0.0  0
 3FR  CONST_26  C9    C10  C11  C12    0.00   0.0  0
 3FR  CONST_27  C18   N15  C11  C12  180.00   0.0  0
 3FR  CONST_28  N16   N15  C11  C12    0.00   0.0  0
 3FR  CONST_29  N16   C17  C12  C13  180.00   0.0  0
 3FR  CONST_30  C10   C11  C12  C13    0.00   0.0  0
 3FR  CONST_31  N15   C11  C12  C13  180.00   0.0  0
 3FR  CONST_32  C10   C9   N14  C13    0.00   0.0  0
 3FR  CONST_33  N16   C17  C12  C11    0.00   0.0  0
 3FR  CONST_34  N14   C13  C12  C11    0.00   0.0  0
 3FR  CONST_35  N14   C9   C10  C11    0.00   0.0  0
 3FR  CONST_37  C18   N15  C11  C10    0.00   0.0  0
 3FR  CONST_38  N16   N15  C11  C10  180.00   0.0  0
 3FR  CONST_39  N15   C11  C10  C9   180.00   0.0  0
 3FR  CONST_40  C1    C6   C5   C4     0.00   0.0  0
 3FR  CONST_41  C1    C2   C3   C4     0.00   0.0  0
 3FR  CONST_42  C2    C3   C4   C5     0.00   0.0  0
 3FR  CONST_43  C2    C1   C6   C5     0.00   0.0  0
 3FR  CONST_44  C3    C4   C5   C6     0.00   0.0  0
 3FR  CONST_45  C3    C2   C1   C6     0.00   0.0  0
 3FR  CONST_47  C29   C30  C31  C32    0.00   0.0  0
 3FR  CONST_48  C29   C28  C33  C32    0.00   0.0  0
 3FR  CONST_50  C18   C23  C22  C21    0.00   0.0  0
 3FR  CONST_51  C18   C19  C20  C21    0.00   0.0  0
 3FR  CONST_53  C34   C33  C32  C31  180.00   0.0  0
 3FR  CONST_54  C13   C12  C17  C26    0.00   0.0  0
 3FR  CONST_55  C11   C12  C17  C26  180.00   0.0  0
 3FR  CONST_56  N15   N16  C17  C26  180.00   0.0  0
 3FR  CONST_57  C34   C33  C28  C22    0.00   0.0  0
 3FR  CONST_58  CL    C20  C21  C22  180.00   0.0  0
 3FR  CONST_59  N8    C9   N14  C13  180.00   0.0  0
 3FR  CONST_60  N8    C9   C10  C11  180.00   0.0  0
 3FR  CONST_61  C3    C4   C5   C7   180.00   0.0  0
 3FR  CONST_62  C1    C6   C5   C7   180.00   0.0  0
 3FR  CONST_63  C29   C28  C33  C34  180.00   0.0  0
 3FR  CONST_64  C18   C19  C20  CL   180.00   0.0  0
 3FR  CONST_65  H29   C29  C30  C31  180.00   0.0  0
 3FR  CONST_66  H32   C32  C31  C30  180.00   0.0  0
 3FR  CONST_67  H23   C23  C22  C28    0.00   0.0  0
 3FR  CONST_68  H21   C21  C22  C28    0.00   0.0  0
 3FR  CONST_69  H30   C30  C29  C28  180.00   0.0  0
 3FR  CONST_70  H19   C19  C18  C23  180.00   0.0  0
 3FR  CONST_71  H13   C13  C12  C17    0.00   0.0  0
 3FR  CONST_72  H10   C10  C11  C12  180.00   0.0  0
 3FR  CONST_73  H6    C6   C5   C4   180.00   0.0  0
 3FR  CONST_74  H2    C2   C3   C4   180.00   0.0  0
 3FR  CONST_75  H3    C3   C4   C5   180.00   0.0  0
 3FR  CONST_76  H1    C1   C6   C5   180.00   0.0  0
 3FR  CONST_77  H4    C4   C5   C6   180.00   0.0  0
 3FR  CONST_78  H31   C31  C32  C33  180.00   0.0  0
 3FR  CONST_79  C7    N8   C9   C10    0.00   0.0  0
 3FR  CONST_80  N14   C9   N8   C7   180.00   0.0  0
 3FR  CONST_81  HN8   N8   C9   C10  180.00   0.0  0
 3FR  CONST_82  HN35  N35  C34  C33  180.00   0.0  0
 3FR  CONST_83  HN3A  N35  C34  C33    0.00   0.0  0
 3FR  Var_01    O36   C34  C33  C28  -51.53  30.0  2
 3FR  Var_02    H26   C26  C17  C12   61.58  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
 3FR  chir_01  C7  C24  C5  N8  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
 3FR  plan-1  C31   0.020
 3FR  plan-1  C30   0.020
 3FR  plan-1  C28   0.020
 3FR  plan-1  C22   0.020
 3FR  plan-1  C33   0.020
 3FR  plan-1  C32   0.020
 3FR  plan-1  C29   0.020
 3FR  plan-1  H31   0.020
 3FR  plan-1  H30   0.020
 3FR  plan-1  H32   0.020
 3FR  plan-1  H29   0.020
 3FR  plan-1  C34   0.020
 3FR  plan-2  C28   0.020
 3FR  plan-2  C23   0.020
 3FR  plan-2  C22   0.020
 3FR  plan-2  C20   0.020
 3FR  plan-2  C21   0.020
 3FR  plan-2  CL    0.020
 3FR  plan-2  C19   0.020
 3FR  plan-2  C18   0.020
 3FR  plan-2  N15   0.020
 3FR  plan-2  H23   0.020
 3FR  plan-2  H21   0.020
 3FR  plan-2  H19   0.020
 3FR  plan-3  C7    0.020
 3FR  plan-3  C4    0.020
 3FR  plan-3  C5    0.020
 3FR  plan-3  C6    0.020
 3FR  plan-3  C3    0.020
 3FR  plan-3  C2    0.020
 3FR  plan-3  C1    0.020
 3FR  plan-3  H4    0.020
 3FR  plan-3  H6    0.020
 3FR  plan-3  H3    0.020
 3FR  plan-3  H2    0.020
 3FR  plan-3  H1    0.020
 3FR  plan-4  C17   0.020
 3FR  plan-4  C12   0.020
 3FR  plan-4  C13   0.020
 3FR  plan-4  C11   0.020
 3FR  plan-4  C10   0.020
 3FR  plan-4  C9    0.020
 3FR  plan-4  C18   0.020
 3FR  plan-4  N15   0.020
 3FR  plan-4  N16   0.020
 3FR  plan-4  N14   0.020
 3FR  plan-4  H13   0.020
 3FR  plan-4  H10   0.020
 3FR  plan-4  N8    0.020
 3FR  plan-4  C26   0.020
 3FR  plan-5  O36   0.020
 3FR  plan-5  N35   0.020
 3FR  plan-5  C33   0.020
 3FR  plan-5  HN35  0.020
 3FR  plan-5  HN3A  0.020
 3FR  plan-5  C34   0.020
 3FR  plan-6  C9    0.020
 3FR  plan-6  C7    0.020
 3FR  plan-6  N8    0.020
 3FR  plan-6  HN8   0.020

