# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 07:42:20 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: methyl 3-[({2'-(aminomethyl)-5'-[(3-fluoropyridin-4-yl)carbamoyl]biphenyl-3-yl}carbonyl)amino]-4-fluorobenzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1ccc(F)c(NC(=O)c2cccc(c2)c3cc(ccc3CN)C(=O)Nc4ccncc4F)c1
#
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
 3SG  3SG  'methyl 3-[({2'-(aminomethyl)-5'-[(3-fluoropyridin-4-yl)carbamoyl]biphenyl-3-yl}carbonyl)amino]-4-fluorobenzoate'  ligand  60  38  .  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_3SG
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
 3SG  C2   C  CR6   0   0.368    8.7300   0.3383   0.1992
 3SG  C3   C  CR16  0  -0.204    9.9629   0.7542  -0.2441
 3SG  C5   C  CR16  0  -0.075    9.0099   1.7908  -2.0172
 3SG  C6   C  CR16  0  -0.366    7.7274   1.4152  -1.6461
 3SG  C7   C  CR6   0   0.334    7.5579   0.6560  -0.4885
 3SG  C11  C  CR6   0  -0.038    4.0056  -0.1415   0.3936
 3SG  C12  C  CR16  0  -0.288    4.1108  -0.2260   1.7772
 3SG  C17  C  CR6   0   0.062    1.7332  -0.9791   0.5284
 3SG  C18  C  CR16  0  -0.301    2.8065  -0.5073  -0.2146
 3SG  C19  C  CR6   0   0.101    0.4870  -1.3492  -0.1839
 3SG  C21  C  CR16  0  -0.230   -0.6707  -2.7151  -1.8016
 3SG  C23  C  CR6   0  -0.025   -1.8611  -0.9799  -0.6381
 3SG  C24  C  CR16  0  -0.324   -0.6869  -0.6377   0.0271
 3SG  C30  C  CR6   0  -0.086   -7.2125   1.3769  -0.0173
 3SG  C31  C  CR16  0  -0.270   -8.1993   0.4227   0.2090
 3SG  C32  C  CR16  0  -0.392   -7.8662  -0.9215   0.1885
 3SG  C33  C  CR6   0   0.490   -6.5591  -1.2831  -0.0435
 3SG  C35  C  C     0   0.606   -7.5054   2.8338  -0.0106
 3SG  C38  C  CH3   0  -0.424   -9.1719   4.4655   0.3008
 3SG  F1   F  F     0  -0.305    8.6391  -0.3902   1.3232
 3SG  N4   N  N     0  -0.400   10.1103   1.4786  -1.3473
 3SG  N8   N  NH1   0  -0.762    6.3593   0.2097   0.0372
 3SG  C9   C  C     0   0.547    5.1019   0.3751  -0.4728
 3SG  O10  O  O     0  -0.440    4.8805   0.8914  -1.5499
 3SG  C13  C  CR16  0  -0.283    3.0403  -0.6944   2.5224
 3SG  C14  C  CR6   0   0.087    1.8480  -1.0819   1.9231
 3SG  N16  N  NH2   0  -0.774    0.6254  -3.0952   2.4856
 3SG  C20  C  CR16  0  -0.284    0.4857  -2.3889  -1.1105
 3SG  C22  C  CR16  0  -0.307   -1.8475  -2.0216  -1.5628
 3SG  C25  C  C     0   0.533   -3.0830  -0.1763  -0.3399
 3SG  N27  N  NH1   0  -0.763   -4.2586  -0.8400  -0.5145
 3SG  C28  C  CR6   0   0.252   -5.5425  -0.3542  -0.2715
 3SG  C29  C  CR16  0  -0.317   -5.8966   0.9901  -0.2633
 3SG  O36  O  O     0  -0.446   -6.6777   3.6866  -0.2241
 3SG  O37  O  O2    0  -0.457   -8.7727   3.0951   0.2588
 3SG  H1   H  HCR6  0   0.289   10.8526   0.4910   0.3178
 3SG  H2   H  HCR6  0   0.273    9.1407   2.3817  -2.9162
 3SG  H3   H  HCR6  0   0.303    6.8916   1.7137  -2.2552
 3SG  H4   H  HCR6  0   0.262    5.0048   0.0910   2.2993
 3SG  H5   H  HCH2  0   0.224    0.9683  -1.4476   3.8243
 3SG  H6   H  HCH2  0   0.245   -0.2002  -1.1986   2.5475
 3SG  H7   H  HCR6  0   0.261    2.7070  -0.4211  -1.2894
 3SG  H8   H  HCR6  0   0.268   -0.6573  -3.5149  -2.5296
 3SG  H9   H  HCR6  0   0.265   -0.6928   0.1953   0.7185
 3SG  H10  H  HCR6  0   0.277   -9.2237   0.7063   0.4004
 3SG  H11  H  HCR6  0   0.295   -8.6125  -1.6858   0.3583
 3SG  H12  H  HCH3  0   0.255  -10.2317   4.4588   0.5363
 3SG  H13  H  HCH3  0   0.242   -8.6327   5.0124   1.0738
 3SG  H14  H  HCH3  0   0.242   -9.0170   4.9530  -0.6611
 3SG  H15  H  HNH1  0   0.425    6.4358  -0.3399   0.8793
 3SG  H16  H  HCR6  0   0.263    3.1381  -0.7623   3.5989
 3SG  H17  H  HNH2  0   0.342    1.4296  -3.5886   2.8526
 3SG  H18  H  HNH2  0   0.352   -0.1780  -3.4625   2.9794
 3SG  H20  H  HCR6  0   0.259    1.3957  -2.9474  -1.2905
 3SG  H21  H  HCR6  0   0.266   -2.7326  -2.2839  -2.1288
 3SG  H22  H  HNH1  0   0.425   -4.1950  -1.8294  -0.6978
 3SG  H23  H  HCR6  0   0.291   -5.1519   1.7465  -0.4476
 3SG  C15  C  CH2   0  -0.386    0.7544  -1.6758   2.7724
 3SG  F34  F  F     0  -0.304   -6.2345  -2.5828  -0.0573
 3SG  O26  O  O     0  -0.452   -3.0124   0.9742   0.0506

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
 3SG  F1   C2   single    1.343  0.020  1.343
 3SG  C3   C2   aromatic  1.375  0.020  1.375
 3SG  C3   N4   aromatic  1.328  0.020  1.328
 3SG  C2   C7   aromatic  1.396  0.020  1.396
 3SG  N4   C5   aromatic  1.326  0.020  1.326
 3SG  C7   N8   single    1.383  0.020  1.383
 3SG  C7   C6   aromatic  1.395  0.020  1.395
 3SG  N8   C9   single    1.367  0.020  1.367
 3SG  C5   C6   aromatic  1.387  0.020  1.387
 3SG  C12  C13  aromatic  1.386  0.020  1.386
 3SG  C12  C11  aromatic  1.390  0.020  1.390
 3SG  C9   C11  single    1.490  0.020  1.490
 3SG  C9   O10  double    1.215  0.020  1.215
 3SG  C13  C14  aromatic  1.390  0.020  1.390
 3SG  C11  C18  aromatic  1.393  0.020  1.393
 3SG  C14  C15  single    1.507  0.020  1.507
 3SG  C14  C17  aromatic  1.403  0.020  1.403
 3SG  C18  C17  aromatic  1.388  0.020  1.388
 3SG  C20  C21  aromatic  1.386  0.020  1.386
 3SG  C20  C19  aromatic  1.393  0.020  1.393
 3SG  C15  N16  single    1.454  0.020  1.454
 3SG  C17  C19  single    1.482  0.020  1.482
 3SG  C21  C22  aromatic  1.387  0.020  1.387
 3SG  C19  C24  aromatic  1.389  0.020  1.389
 3SG  C22  C23  aromatic  1.393  0.020  1.393
 3SG  C24  C23  aromatic  1.392  0.020  1.392
 3SG  C23  C25  single    1.493  0.020  1.493
 3SG  C25  O26  double    1.217  0.020  1.217
 3SG  C25  N27  single    1.361  0.020  1.361
 3SG  N27  C28  single    1.394  0.020  1.394
 3SG  C38  O37  single    1.428  0.020  1.428
 3SG  C29  C28  aromatic  1.390  0.020  1.390
 3SG  C29  C30  aromatic  1.393  0.020  1.393
 3SG  C28  C33  aromatic  1.396  0.020  1.396
 3SG  O37  C35  single    1.322  0.020  1.322
 3SG  C30  C35  single    1.486  0.020  1.486
 3SG  C30  C31  aromatic  1.391  0.020  1.391
 3SG  C35  O36  double    1.208  0.020  1.208
 3SG  C33  F34  single    1.340  0.020  1.340
 3SG  C33  C32  aromatic  1.376  0.020  1.376
 3SG  C31  C32  aromatic  1.385  0.020  1.385
 3SG  C3   H1   single    0.930  0.020  1.080
 3SG  C5   H2   single    0.930  0.020  1.080
 3SG  C6   H3   single    0.930  0.020  1.080
 3SG  C12  H4   single    0.930  0.020  1.080
 3SG  C15  H5   single    0.970  0.020  1.090
 3SG  C15  H6   single    0.970  0.020  1.090
 3SG  C18  H7   single    0.930  0.020  1.080
 3SG  C21  H8   single    0.930  0.020  1.080
 3SG  C24  H9   single    0.930  0.020  1.080
 3SG  C31  H10  single    0.930  0.020  1.080
 3SG  C32  H11  single    0.930  0.020  1.080
 3SG  C38  H12  single    0.970  0.020  1.090
 3SG  C38  H13  single    0.970  0.020  1.090
 3SG  C38  H14  single    0.970  0.020  1.090
 3SG  N8   H15  single    0.860  0.020  1.020
 3SG  C13  H16  single    0.930  0.020  1.080
 3SG  N16  H17  single    0.890  0.020  1.040
 3SG  N16  H18  single    0.890  0.020  1.040
 3SG  C20  H20  single    0.930  0.020  1.080
 3SG  C22  H21  single    0.930  0.020  1.080
 3SG  N27  H22  single    0.860  0.020  1.020
 3SG  C29  H23  single    0.930  0.020  1.080

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
 3SG  F1   C2   C7   118.63  3.000
 3SG  C7   C2   C3   121.71  3.000
 3SG  F1   C2   C3   119.66  3.000
 3SG  H1   C3   N4   118.14  3.000
 3SG  H1   C3   C2   119.69  3.000
 3SG  N4   C3   C2   122.17  3.000
 3SG  H2   C5   N4   116.58  3.000
 3SG  H2   C5   C6   118.77  3.000
 3SG  N4   C5   C6   124.65  3.000
 3SG  H3   C6   C7   121.75  3.000
 3SG  H3   C6   C5   119.44  3.000
 3SG  C7   C6   C5   118.81  3.000
 3SG  N8   C7   C6   126.63  3.000
 3SG  C6   C7   C2   115.51  3.000
 3SG  N8   C7   C2   117.85  3.000
 3SG  C9   C11  C18  118.06  3.000
 3SG  C18  C11  C12  118.92  3.000
 3SG  C9   C11  C12  122.97  3.000
 3SG  H4   C12  C13  118.51  3.000
 3SG  H4   C12  C11  121.65  3.000
 3SG  C13  C12  C11  119.82  3.000
 3SG  C14  C17  C19  121.88  3.000
 3SG  C19  C17  C18  118.54  3.000
 3SG  C14  C17  C18  119.58  3.000
 3SG  H7   C18  C17  119.16  3.000
 3SG  H7   C18  C11  119.44  3.000
 3SG  C17  C18  C11  121.40  3.000
 3SG  C20  C19  C24  118.86  3.000
 3SG  C24  C19  C17  120.64  3.000
 3SG  C20  C19  C17  120.46  3.000
 3SG  H8   C21  C22  119.75  3.000
 3SG  H8   C21  C20  119.95  3.000
 3SG  C22  C21  C20  120.30  3.000
 3SG  C25  C23  C22  122.90  3.000
 3SG  C25  C23  C24  117.56  3.000
 3SG  C22  C23  C24  119.52  3.000
 3SG  H9   C24  C23  119.32  3.000
 3SG  H9   C24  C19  119.73  3.000
 3SG  C23  C24  C19  120.95  3.000
 3SG  C29  C30  C35  117.33  3.000
 3SG  C35  C30  C31  122.13  3.000
 3SG  C29  C30  C31  120.54  3.000
 3SG  H10  C31  C32  119.05  3.000
 3SG  H10  C31  C30  121.43  3.000
 3SG  C32  C31  C30  119.51  3.000
 3SG  H11  C32  C33  119.75  3.000
 3SG  H11  C32  C31  121.16  3.000
 3SG  C33  C32  C31  119.08  3.000
 3SG  F34  C33  C28  117.87  3.000
 3SG  F34  C33  C32  119.13  3.000
 3SG  C28  C33  C32  123.00  3.000
 3SG  O37  C35  O36  123.62  3.000
 3SG  O36  C35  C30  123.81  3.000
 3SG  O37  C35  C30  112.57  3.000
 3SG  H14  C38  H13  109.35  3.000
 3SG  H14  C38  H12  109.46  3.000
 3SG  H13  C38  H12  109.41  3.000
 3SG  H14  C38  O37  111.33  3.000
 3SG  H13  C38  O37  111.36  3.000
 3SG  H12  C38  O37  105.86  3.000
 3SG  C5   N4   C3   117.14  3.000
 3SG  H15  N8   C9   116.57  3.000
 3SG  H15  N8   C7   115.31  3.000
 3SG  C9   N8   C7   128.05  3.000
 3SG  O10  C9   N8   123.37  3.000
 3SG  O10  C9   C11  121.93  3.000
 3SG  N8   C9   C11  114.70  3.000
 3SG  H16  C13  C14  119.25  3.000
 3SG  H16  C13  C12  119.07  3.000
 3SG  C14  C13  C12  121.67  3.000
 3SG  C13  C14  C17  118.58  3.000
 3SG  C17  C14  C15  121.99  3.000
 3SG  C13  C14  C15  119.32  3.000
 3SG  H18  N16  H17  106.07  3.000
 3SG  H18  N16  C15  109.18  3.000
 3SG  H17  N16  C15  109.50  3.000
 3SG  H20  C20  C21  119.80  3.000
 3SG  H20  C20  C19  119.66  3.000
 3SG  C21  C20  C19  120.55  3.000
 3SG  H21  C22  C23  121.34  3.000
 3SG  H21  C22  C21  118.85  3.000
 3SG  C23  C22  C21  119.77  3.000
 3SG  N27  C25  O26  123.52  3.000
 3SG  N27  C25  C23  114.76  3.000
 3SG  O26  C25  C23  121.71  3.000
 3SG  H22  N27  C28  115.58  3.000
 3SG  H22  N27  C25  116.57  3.000
 3SG  C28  N27  C25  127.09  3.000
 3SG  C29  C28  N27  124.94  3.000
 3SG  C29  C28  C33  117.19  3.000
 3SG  N27  C28  C33  117.86  3.000
 3SG  H23  C29  C28  120.12  3.000
 3SG  H23  C29  C30  119.21  3.000
 3SG  C28  C29  C30  120.67  3.000
 3SG  C38  O37  C35  117.63  3.000
 3SG  H6   C15  H5   106.09  3.000
 3SG  H6   C15  N16  107.99  3.000
 3SG  H5   C15  N16  114.16  3.000
 3SG  H6   C15  C14  110.28  3.000
 3SG  H5   C15  C14  108.47  3.000
 3SG  N16  C15  C14  109.76  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
 3SG  CONST_01  C5   N4   C3   C2      0.00   0.0  0
 3SG  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 3SG  CONST_03  C6   C7   C2   C3      0.00   0.0  0
 3SG  CONST_04  C6   C5   N4   C3      0.00   0.0  0
 3SG  CONST_05  N4   C3   C2   C7      0.00   0.0  0
 3SG  CONST_06  N4   C5   C6   C7      0.00   0.0  0
 3SG  CONST_07  C14  C13  C12  C11     0.00   0.0  0
 3SG  CONST_08  C14  C17  C18  C11     0.00   0.0  0
 3SG  CONST_09  C19  C17  C18  C11   180.00   0.0  0
 3SG  CONST_10  C17  C14  C13  C12     0.00   0.0  0
 3SG  CONST_11  C17  C18  C11  C12     0.00   0.0  0
 3SG  CONST_12  C21  C20  C19  C17   180.00   0.0  0
 3SG  CONST_13  C23  C24  C19  C17   180.00   0.0  0
 3SG  CONST_14  C13  C12  C11  C18     0.00   0.0  0
 3SG  CONST_15  C13  C14  C17  C18     0.00   0.0  0
 3SG  CONST_18  C22  C21  C20  C19     0.00   0.0  0
 3SG  CONST_19  C13  C14  C17  C19   180.00   0.0  0
 3SG  CONST_20  C22  C23  C24  C19     0.00   0.0  0
 3SG  CONST_21  C24  C19  C20  C21     0.00   0.0  0
 3SG  CONST_22  C24  C23  C22  C21     0.00   0.0  0
 3SG  CONST_23  C20  C21  C22  C23     0.00   0.0  0
 3SG  CONST_24  C20  C19  C24  C23     0.00   0.0  0
 3SG  CONST_26  C33  C28  C29  C30     0.00   0.0  0
 3SG  CONST_27  C33  C32  C31  C30     0.00   0.0  0
 3SG  CONST_28  C28  C29  C30  C31     0.00   0.0  0
 3SG  CONST_29  C28  C33  C32  C31     0.00   0.0  0
 3SG  CONST_30  C29  C28  C33  C32     0.00   0.0  0
 3SG  CONST_31  C29  C30  C31  C32     0.00   0.0  0
 3SG  CONST_33  N8   C7   C2   C3    180.00   0.0  0
 3SG  CONST_34  N8   C7   C6   C5    180.00   0.0  0
 3SG  CONST_35  F1   C2   C7   C6    180.00   0.0  0
 3SG  CONST_36  C15  C14  C13  C12   180.00   0.0  0
 3SG  CONST_37  C18  C17  C14  C15   180.00   0.0  0
 3SG  CONST_38  C19  C17  C14  C15     0.00   0.0  0
 3SG  CONST_39  C9   C11  C18  C17   180.00   0.0  0
 3SG  CONST_40  C25  C23  C24  C19   180.00   0.0  0
 3SG  CONST_41  C25  C23  C22  C21   180.00   0.0  0
 3SG  CONST_42  N27  C28  C29  C30   180.00   0.0  0
 3SG  CONST_43  F34  C33  C32  C31   180.00   0.0  0
 3SG  CONST_44  N27  C28  C33  C32   180.00   0.0  0
 3SG  CONST_45  C35  C30  C31  C32   180.00   0.0  0
 3SG  CONST_46  C28  C29  C30  C35   180.00   0.0  0
 3SG  CONST_47  N4   C3   C2   F1    180.00   0.0  0
 3SG  CONST_48  C13  C12  C11  C9    180.00   0.0  0
 3SG  CONST_49  F34  C33  C28  C29   180.00   0.0  0
 3SG  CONST_50  H3   C6   C7   C2    180.00   0.0  0
 3SG  CONST_51  H2   C5   N4   C3    180.00   0.0  0
 3SG  CONST_52  H1   C3   N4   C5    180.00   0.0  0
 3SG  CONST_53  H16  C13  C12  C11   180.00   0.0  0
 3SG  CONST_54  H7   C18  C11  C12   180.00   0.0  0
 3SG  CONST_55  H20  C20  C19  C17     0.00   0.0  0
 3SG  CONST_56  H9   C24  C19  C17     0.00   0.0  0
 3SG  CONST_57  H4   C12  C11  C18   180.00   0.0  0
 3SG  CONST_58  H8   C21  C20  C19   180.00   0.0  0
 3SG  CONST_59  H21  C22  C23  C24   180.00   0.0  0
 3SG  CONST_60  H11  C32  C31  C30   180.00   0.0  0
 3SG  CONST_61  H23  C29  C30  C31   180.00   0.0  0
 3SG  CONST_62  H10  C31  C32  C33   180.00   0.0  0
 3SG  CONST_63  C11  C9   N8   C7    180.00   0.0  0
 3SG  CONST_64  C28  N27  C25  C23   180.00   0.0  0
 3SG  CONST_65  C9   N8   C7   C2    180.00   0.0  0
 3SG  CONST_66  C9   N8   C7   C6      0.00   0.0  0
 3SG  CONST_69  H15  N8   C7   C2      0.00   0.0  0
 3SG  CONST_70  H22  N27  C28  C33     0.00   0.0  0
 3SG  CONST_71  O10  C9   N8   C7      0.00   0.0  0
 3SG  CONST_72  C28  N27  C25  O26     0.00   0.0  0
 3SG  Var_01    N8   C9   C11  C12    27.54  30.0  2
 3SG  Var_02    N16  C15  C14  C17    67.08  30.0  2
 3SG  Var_03    O26  C25  C23  C24    26.03  30.0  2
 3SG  Var_04    O37  C35  C30  C31     1.40  30.0  2
 3SG  Var_05    H17  N16  C15  C14    70.71  30.0  3
 3SG  Var_06    H12  C38  O37  C35  -179.85  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
 3SG  plan-1  C2   0.020
 3SG  plan-1  C3   0.020
 3SG  plan-1  C5   0.020
 3SG  plan-1  C6   0.020
 3SG  plan-1  C7   0.020
 3SG  plan-1  F1   0.020
 3SG  plan-1  N4   0.020
 3SG  plan-1  N8   0.020
 3SG  plan-1  H1   0.020
 3SG  plan-1  H2   0.020
 3SG  plan-1  H3   0.020
 3SG  plan-2  C30  0.020
 3SG  plan-2  C35  0.020
 3SG  plan-2  O36  0.020
 3SG  plan-2  O37  0.020
 3SG  plan-3  C11  0.020
 3SG  plan-3  C12  0.020
 3SG  plan-3  C17  0.020
 3SG  plan-3  C18  0.020
 3SG  plan-3  C19  0.020
 3SG  plan-3  C9   0.020
 3SG  plan-3  C13  0.020
 3SG  plan-3  C14  0.020
 3SG  plan-3  H4   0.020
 3SG  plan-3  H7   0.020
 3SG  plan-3  H16  0.020
 3SG  plan-3  C15  0.020
 3SG  plan-4  C17  0.020
 3SG  plan-4  C19  0.020
 3SG  plan-4  C21  0.020
 3SG  plan-4  C23  0.020
 3SG  plan-4  C24  0.020
 3SG  plan-4  C20  0.020
 3SG  plan-4  C22  0.020
 3SG  plan-4  C25  0.020
 3SG  plan-4  H8   0.020
 3SG  plan-4  H9   0.020
 3SG  plan-4  H20  0.020
 3SG  plan-4  H21  0.020
 3SG  plan-5  C30  0.020
 3SG  plan-5  C31  0.020
 3SG  plan-5  C32  0.020
 3SG  plan-5  C33  0.020
 3SG  plan-5  C35  0.020
 3SG  plan-5  N27  0.020
 3SG  plan-5  C28  0.020
 3SG  plan-5  C29  0.020
 3SG  plan-5  H10  0.020
 3SG  plan-5  H11  0.020
 3SG  plan-5  H23  0.020
 3SG  plan-5  F34  0.020
 3SG  plan-6  C7   0.020
 3SG  plan-6  C11  0.020
 3SG  plan-6  N8   0.020
 3SG  plan-6  C9   0.020
 3SG  plan-6  O10  0.020
 3SG  plan-6  H15  0.020
 3SG  plan-7  C23  0.020
 3SG  plan-7  C25  0.020
 3SG  plan-7  N27  0.020
 3SG  plan-7  C28  0.020
 3SG  plan-7  H22  0.020
 3SG  plan-7  O26  0.020

