# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 23:37:09 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: 3-{(2S)-3-(4-acetylpiperazin-1-yl)-2-[(naphthalen-2-ylsulfonyl)amino]-3-oxopropyl}benzenecarboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3ccc4ccccc4c3
#
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
 FD4  FD4  3-{(2S)-3-(4-acetylpiperazin-1-yl)-2-[(naphthalen-2-ylsulfonyl)amino]-3-oxopropyl}benzenecarboximidamide  ligand  65  36  .  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_FD4
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
 FD4  C65   C  CR6   0   0.194   0.9650   1.2216  -3.3983
 FD4  C66   C  CR16  0  -0.334   1.5594  -0.0192  -3.5880
 FD4  C64   C  CR16  0  -0.319   0.3648   1.8512  -4.4836
 FD4  C63   C  CR16  0  -0.229   0.3698   1.2519  -5.7345
 FD4  C62   C  CR16  0  -0.312   0.9599   0.0093  -5.9118
 FD4  C61   C  CR6   0   0.072   1.5562  -0.6411  -4.8326
 FD4  C25   C  C     0   0.335   2.2039  -1.9749  -4.9791
 FD4  N43   N  NH2   0  -0.823   1.7766  -2.7175  -6.0426
 FD4  N54   N  N     0  -0.653   3.1197  -2.3059  -4.1517
 FD4  C34   C  CH2   0  -0.533   0.9564   1.8563  -2.0375
 FD4  C31   C  CH1   0  -0.257  -0.0111   1.1432  -1.0789
 FD4  C35   C  C     0   0.588   0.0678   1.7947   0.3090
 FD4  O36   O  O     0  -0.482  -0.7535   2.6496   0.6063
 FD4  N81   N  NT    0  -0.461   1.0786   1.4368   1.1215
 FD4  C71   C  CH2   0  -0.321   1.2034   2.0041   2.4538
 FD4  C72   C  CH2   0  -0.297   1.1081   0.9057   3.4986
 FD4  C74   C  CH2   0  -0.290   2.0264  -0.6802   1.8906
 FD4  C75   C  CH2   0  -0.328   2.0943   0.4349   0.8589
 FD4  N40   N  NT    0  -0.455   2.0773  -0.1438   3.2357
 FD4  N29   N  NC1   0  -0.694  -1.3605   1.2353  -1.6006
 FD4  S12   S  S     0   1.374  -2.4007  -0.0180  -1.3450
 FD4  O32   O  OS    0  -0.656  -3.6929   0.4381  -1.8278
 FD4  O33   O  OS    0  -0.644  -1.7869  -1.2069  -1.9095
 FD4  C2    C  CR6   0  -0.217  -2.4976  -0.2343   0.4099
 FD4  C3    C  CR16  0  -0.221  -3.2719   0.6764   1.1612
 FD4  C4    C  CR16  0  -0.305  -3.2892   0.5702   2.5205
 FD4  C9    C  CR66  0   0.126  -1.7795  -1.3485   2.4164
 FD4  C10   C  CR66  0   0.124  -2.5391  -0.4301   3.1849
 FD4  C1    C  CR16  0  -0.312  -1.7756  -1.2291   1.0084
 FD4  C5    C  CR16  0  -0.304  -2.5115  -0.5309   4.5939
 FD4  C6    C  CR16  0  -0.245  -1.7542  -1.4926   5.2065
 FD4  C7    C  CR16  0  -0.247  -1.0022  -2.4078   4.4411
 FD4  C8    C  CR16  0  -0.310  -1.0215  -2.3438   3.0749
 FD4  C48   C  C     0   0.527   2.7858  -0.6949   4.2516
 FD4  O49   O  O     0  -0.501   2.7167  -0.2649   5.3948
 FD4  C55   C  CH3   0  -0.810   3.6782  -1.8668   3.9181
 FD4  H661  H  HCR6  0   0.247   2.0343  -0.5271  -2.7562
 FD4  H641  H  HCR6  0   0.252  -0.1035   2.8189  -4.3503
 FD4  H631  H  HCR6  0   0.259  -0.0860   1.7549  -6.5772
 FD4  H621  H  HCR6  0   0.257   0.9706  -0.4335  -6.8996
 FD4  H431  H  HNH2  0   0.391   2.0825  -3.6767  -6.0863
 FD4  H432  H  HNH2  0   0.395   0.8352  -2.5825  -6.3729
 FD4  H541  H  H     0   0.324   3.4563  -3.2475  -4.3340
 FD4  H341  H  HCH2  0   0.278   0.6665   2.9068  -2.1121
 FD4  H342  H  HCH2  0   0.282   1.9619   1.8424  -1.6088
 FD4  H311  H  HCH1  0   0.291   0.2557   0.0865  -1.0334
 FD4  H711  H  HCH2  0   0.278   0.4188   2.7369   2.6177
 FD4  H712  H  HCH2  0   0.257   2.1671   2.5163   2.5311
 FD4  H721  H  HCH2  0   0.252   0.0976   0.4823   3.4931
 FD4  H722  H  HCH2  0   0.272   1.2877   1.3232   4.4850
 FD4  H741  H  HCH2  0   0.285   2.8537  -1.3621   1.7143
 FD4  H742  H  HCH2  0   0.244   1.1028  -1.2505   1.7505
 FD4  H751  H  HCH2  0   0.273   1.9948  -0.0000  -0.1317
 FD4  H752  H  HCH2  0   0.269   3.0764   0.9153   0.8983
 FD4  H291  H  HNC1  0   0.407  -1.7953   2.1365  -1.4237
 FD4  H31   H  HCR6  0   0.280  -3.8451   1.4509   0.6700
 FD4  H41   H  HCR6  0   0.269  -3.8760   1.2643   3.1090
 FD4  H11   H  HCR6  0   0.291  -1.1943  -1.9316   0.4240
 FD4  H51   H  HCR6  0   0.264  -3.0917   0.1680   5.1834
 FD4  H61   H  HCR6  0   0.267  -1.7319  -1.5569   6.2864
 FD4  H71   H  HCR6  0   0.266  -0.4137  -3.1655   4.9410
 FD4  H81   H  HCR6  0   0.270  -0.4525  -3.0518   2.4846
 FD4  H551  H  HCH3  0   0.272   4.1870  -2.1913   4.8219
 FD4  H552  H  HCH3  0   0.264   3.1075  -2.7097   3.5258
 FD4  H553  H  HCH3  0   0.268   4.4325  -1.6089   3.1738

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
 FD4  C65  C66   aromatic  1.389  0.020  1.389
 FD4  C65  C64   aromatic  1.391  0.020  1.391
 FD4  C65  C34   single    1.502  0.020  1.502
 FD4  C66  C61   aromatic  1.391  0.020  1.391
 FD4  C66  H661  single    0.930  0.020  1.080
 FD4  C64  C63   aromatic  1.387  0.020  1.387
 FD4  C64  H641  single    0.930  0.020  1.080
 FD4  C63  C62   aromatic  1.387  0.020  1.387
 FD4  C63  H631  single    0.930  0.020  1.080
 FD4  C62  C61   aromatic  1.394  0.020  1.394
 FD4  C62  H621  single    0.930  0.020  1.080
 FD4  C61  C25   single    1.490  0.020  1.490
 FD4  C25  N43   single    1.366  0.020  1.366
 FD4  C25  N54   double    1.278  0.020  1.278
 FD4  N43  H431  single    0.890  0.020  1.040
 FD4  N43  H432  single    0.890  0.020  1.040
 FD4  N54  H541  single    0.890  0.020  1.040
 FD4  C34  C31   single    1.537  0.020  1.537
 FD4  C34  H341  single    0.970  0.020  1.090
 FD4  C34  H342  single    0.970  0.020  1.090
 FD4  C31  C35   single    1.535  0.020  1.535
 FD4  C31  N29   single    1.450  0.020  1.450
 FD4  C31  H311  single    0.970  0.020  1.090
 FD4  C35  O36   double    1.222  0.020  1.222
 FD4  C35  N81   single    1.345  0.020  1.345
 FD4  N81  C71   single    1.453  0.020  1.453
 FD4  N81  C75   single    1.451  0.020  1.451
 FD4  C71  C72   single    1.519  0.020  1.519
 FD4  C71  H711  single    0.970  0.020  1.090
 FD4  C71  H712  single    0.970  0.020  1.090
 FD4  C72  N40   single    1.453  0.020  1.453
 FD4  C72  H721  single    0.970  0.020  1.090
 FD4  C72  H722  single    0.970  0.020  1.090
 FD4  C74  C75   single    1.521  0.020  1.521
 FD4  C74  N40   single    1.449  0.020  1.449
 FD4  C74  H741  single    0.970  0.020  1.090
 FD4  C74  H742  single    0.970  0.020  1.090
 FD4  C75  H751  single    0.970  0.020  1.090
 FD4  C75  H752  single    0.970  0.020  1.090
 FD4  N40  C48   single    1.356  0.020  1.356
 FD4  N29  S12   single    1.649  0.020  1.649
 FD4  N29  H291  single    0.890  0.020  1.040
 FD4  S12  O32   double    1.453  0.020  1.453
 FD4  S12  O33   double    1.452  0.020  1.452
 FD4  S12  C2    single    1.771  0.020  1.771
 FD4  C2   C3    aromatic  1.412  0.020  1.412
 FD4  C2   C1    aromatic  1.367  0.020  1.367
 FD4  C3   C4    aromatic  1.364  0.020  1.364
 FD4  C3   H31   single    0.930  0.020  1.080
 FD4  C4   C10   aromatic  1.416  0.020  1.416
 FD4  C4   H41   single    0.930  0.020  1.080
 FD4  C9   C10   aromatic  1.418  0.020  1.418
 FD4  C9   C1    aromatic  1.413  0.020  1.413
 FD4  C9   C8    aromatic  1.414  0.020  1.414
 FD4  C10  C5    aromatic  1.413  0.020  1.413
 FD4  C1   H11   single    0.930  0.020  1.080
 FD4  C5   C6    aromatic  1.369  0.020  1.369
 FD4  C5   H51   single    0.930  0.020  1.080
 FD4  C6   C7    aromatic  1.410  0.020  1.410
 FD4  C6   H61   single    0.930  0.020  1.080
 FD4  C7   C8    aromatic  1.368  0.020  1.368
 FD4  C7   H71   single    0.930  0.020  1.080
 FD4  C8   H81   single    0.930  0.020  1.080
 FD4  C48  O49   double    1.223  0.020  1.223
 FD4  C48  C55   single    1.510  0.020  1.510
 FD4  C55  H551  single    0.970  0.020  1.090
 FD4  C55  H552  single    0.970  0.020  1.090
 FD4  C55  H553  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
 FD4  C34   C65  C64   120.89  3.000
 FD4  C34   C65  C66   120.26  3.000
 FD4  C64   C65  C66   118.85  3.000
 FD4  H661  C66  C61   118.55  3.000
 FD4  H661  C66  C65   120.08  3.000
 FD4  C61   C66  C65   121.37  3.000
 FD4  H641  C64  C63   119.90  3.000
 FD4  H641  C64  C65   119.66  3.000
 FD4  C63   C64  C65   120.44  3.000
 FD4  H631  C63  C62   119.74  3.000
 FD4  H631  C63  C64   120.00  3.000
 FD4  C62   C63  C64   120.26  3.000
 FD4  H621  C62  C61   120.75  3.000
 FD4  H621  C62  C63   119.17  3.000
 FD4  C61   C62  C63   120.06  3.000
 FD4  C25   C61  C62   121.83  3.000
 FD4  C25   C61  C66   119.15  3.000
 FD4  C62   C61  C66   119.01  3.000
 FD4  N54   C25  N43   125.99  3.000
 FD4  N54   C25  C61   118.67  3.000
 FD4  N43   C25  C61   115.30  3.000
 FD4  H432  N43  H431  113.41  3.000
 FD4  H432  N43  C25   118.37  3.000
 FD4  H431  N43  C25   117.16  3.000
 FD4  H541  N54  C25   111.17  3.000
 FD4  H342  C34  H341  106.45  3.000
 FD4  H342  C34  C31   109.18  3.000
 FD4  H341  C34  C31   108.76  3.000
 FD4  H342  C34  C65   110.16  3.000
 FD4  H341  C34  C65   110.25  3.000
 FD4  C31   C34  C65   111.88  3.000
 FD4  H311  C31  N29   107.71  3.000
 FD4  H311  C31  C35   111.15  3.000
 FD4  N29   C31  C35   110.26  3.000
 FD4  H311  C31  C34   108.75  3.000
 FD4  N29   C31  C34   109.39  3.000
 FD4  C35   C31  C34   109.54  3.000
 FD4  N81   C35  O36   122.96  3.000
 FD4  N81   C35  C31   118.15  3.000
 FD4  O36   C35  C31   118.83  3.000
 FD4  C75   N81  C71   112.04  3.000
 FD4  C75   N81  C35   126.90  3.000
 FD4  C71   N81  C35   120.95  3.000
 FD4  H712  C71  H711  108.05  3.000
 FD4  H712  C71  C72   110.19  3.000
 FD4  H711  C71  C72   109.80  3.000
 FD4  H712  C71  N81   108.85  3.000
 FD4  H711  C71  N81   109.85  3.000
 FD4  C72   C71  N81   110.06  3.000
 FD4  H722  C72  H721  107.80  3.000
 FD4  H722  C72  N40   109.38  3.000
 FD4  H721  C72  N40   109.59  3.000
 FD4  H722  C72  C71   109.66  3.000
 FD4  H721  C72  C71   109.51  3.000
 FD4  N40   C72  C71   110.86  3.000
 FD4  H742  C74  H741  107.14  3.000
 FD4  H742  C74  N40   109.96  3.000
 FD4  H741  C74  N40   110.87  3.000
 FD4  H742  C74  C75   109.45  3.000
 FD4  H741  C74  C75   108.43  3.000
 FD4  N40   C74  C75   110.90  3.000
 FD4  H752  C75  H751  106.91  3.000
 FD4  H752  C75  C74   109.74  3.000
 FD4  H751  C75  C74   108.72  3.000
 FD4  H752  C75  N81   108.59  3.000
 FD4  H751  C75  N81   112.17  3.000
 FD4  C74   C75  N81   110.63  3.000
 FD4  C48   N40  C74   124.30  3.000
 FD4  C48   N40  C72   120.45  3.000
 FD4  C74   N40  C72   114.33  3.000
 FD4  H291  N29  S12   112.16  3.000
 FD4  H291  N29  C31   113.08  3.000
 FD4  S12   N29  C31   118.89  3.000
 FD4  C2    S12  O33   107.96  3.000
 FD4  C2    S12  O32   108.61  3.000
 FD4  O33   S12  O32   120.25  3.000
 FD4  C2    S12  N29   106.32  3.000
 FD4  O33   S12  N29   107.18  3.000
 FD4  O32   S12  N29   105.73  3.000
 FD4  C1    C2   C3    121.73  3.000
 FD4  C1    C2   S12   119.60  3.000
 FD4  C3    C2   S12   118.59  3.000
 FD4  H31   C3   C4    120.12  3.000
 FD4  H31   C3   C2    120.73  3.000
 FD4  C4    C3   C2    119.16  3.000
 FD4  H41   C4   C10   119.01  3.000
 FD4  H41   C4   C3    119.92  3.000
 FD4  C10   C4   C3    121.07  3.000
 FD4  C8    C9   C1    121.48  3.000
 FD4  C8    C9   C10   119.38  3.000
 FD4  C1    C9   C10   119.13  3.000
 FD4  C5    C10  C9    118.94  3.000
 FD4  C5    C10  C4    121.92  3.000
 FD4  C9    C10  C4    119.14  3.000
 FD4  H11   C1   C9    118.97  3.000
 FD4  H11   C1   C2    121.28  3.000
 FD4  C9    C1   C2    119.75  3.000
 FD4  H51   C5   C6    120.41  3.000
 FD4  H51   C5   C10   119.11  3.000
 FD4  C6    C5   C10   120.48  3.000
 FD4  H61   C6   C7    119.48  3.000
 FD4  H61   C6   C5    119.99  3.000
 FD4  C7    C6   C5    120.53  3.000
 FD4  H71   C7   C8    120.13  3.000
 FD4  H71   C7   C6    119.59  3.000
 FD4  C8    C7   C6    120.27  3.000
 FD4  H81   C8   C7    120.41  3.000
 FD4  H81   C8   C9    119.20  3.000
 FD4  C7    C8   C9    120.38  3.000
 FD4  C55   C48  O49   120.83  3.000
 FD4  C55   C48  N40   117.31  3.000
 FD4  O49   C48  N40   121.86  3.000
 FD4  H553  C55  H552  107.41  3.000
 FD4  H553  C55  H551  108.32  3.000
 FD4  H552  C55  H551  108.26  3.000
 FD4  H553  C55  C48   112.08  3.000
 FD4  H552  C55  C48   111.71  3.000
 FD4  H551  C55  C48   108.94  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
 FD4  CONST_01  C62   C61  C66  C65    0.00   0.0  0
 FD4  CONST_02  C62   C63  C64  C65    0.00   0.0  0
 FD4  CONST_03  C63   C64  C65  C66    0.00   0.0  0
 FD4  CONST_04  C63   C62  C61  C66    0.00   0.0  0
 FD4  CONST_05  C61   C66  C65  C64    0.00   0.0  0
 FD4  CONST_06  C61   C62  C63  C64    0.00   0.0  0
 FD4  CONST_07  C10   C4   C3   C2     0.00   0.0  0
 FD4  CONST_08  C10   C9   C1   C2     0.00   0.0  0
 FD4  CONST_09  C8    C9   C1   C2   180.00   0.0  0
 FD4  CONST_10  C9    C1   C2   C3     0.00   0.0  0
 FD4  CONST_11  C9    C10  C4   C3     0.00   0.0  0
 FD4  CONST_12  C5    C10  C4   C3   180.00   0.0  0
 FD4  CONST_13  C1    C2   C3   C4     0.00   0.0  0
 FD4  CONST_14  C1    C9   C10  C4     0.00   0.0  0
 FD4  CONST_15  C8    C9   C10  C4   180.00   0.0  0
 FD4  CONST_16  C6    C5   C10  C4   180.00   0.0  0
 FD4  CONST_17  C6    C5   C10  C9     0.00   0.0  0
 FD4  CONST_18  C6    C7   C8   C9     0.00   0.0  0
 FD4  CONST_19  C7    C8   C9   C10    0.00   0.0  0
 FD4  CONST_20  C7    C6   C5   C10    0.00   0.0  0
 FD4  CONST_21  C5    C10  C9   C1   180.00   0.0  0
 FD4  CONST_22  C7    C8   C9   C1   180.00   0.0  0
 FD4  CONST_23  C8    C9   C10  C5     0.00   0.0  0
 FD4  CONST_24  C8    C7   C6   C5     0.00   0.0  0
 FD4  CONST_25  C25   C61  C66  C65  180.00   0.0  0
 FD4  CONST_26  C34   C65  C64  C63  180.00   0.0  0
 FD4  CONST_27  C25   C61  C62  C63  180.00   0.0  0
 FD4  CONST_28  C34   C65  C66  C61  180.00   0.0  0
 FD4  CONST_29  C4    C3   C2   S12  180.00   0.0  0
 FD4  CONST_30  C9    C1   C2   S12  180.00   0.0  0
 FD4  CONST_31  H631  C63  C64  C65  180.00   0.0  0
 FD4  CONST_32  H641  C64  C65  C66  180.00   0.0  0
 FD4  CONST_33  H621  C62  C61  C66  180.00   0.0  0
 FD4  CONST_34  H661  C66  C65  C64  180.00   0.0  0
 FD4  CONST_35  H41   C4   C3   C2   180.00   0.0  0
 FD4  CONST_36  H11   C1   C2   C3   180.00   0.0  0
 FD4  CONST_37  H51   C5   C10  C4     0.00   0.0  0
 FD4  CONST_38  H71   C7   C8   C9   180.00   0.0  0
 FD4  CONST_39  H31   C3   C4   C10  180.00   0.0  0
 FD4  CONST_40  H81   C8   C9   C10  180.00   0.0  0
 FD4  CONST_41  H61   C6   C5   C10  180.00   0.0  0
 FD4  CONST_42  C71   N81  C35  C31  180.00   0.0  0
 FD4  CONST_43  C75   N81  C35  C31    0.00   0.0  0
 FD4  CONST_44  C71   N81  C35  O36    0.00   0.0  0
 FD4  CONST_45  C75   N81  C35  O36  180.00   0.0  0
 FD4  CONST_46  O49   C48  N40  C72    0.00   0.0  0
 FD4  CONST_47  C55   C48  N40  C72  180.00   0.0  0
 FD4  CONST_48  O49   C48  N40  C74  180.00   0.0  0
 FD4  CONST_49  C55   C48  N40  C74    0.00   0.0  0
 FD4  CONST_50  H431  N43  C25  C61  180.00   0.0  0
 FD4  CONST_52  H541  N54  C25  C61  180.00   0.0  0
 FD4  Var_01    N40   C72  C71  N81   54.26  30.0  1
 FD4  Var_02    N40   C74  C75  N81  -53.11  30.0  1
 FD4  Var_03    C74   C75  N81  C71   57.65  30.0  1
 FD4  Var_04    C74   N40  C72  C71  -52.75  30.0  1
 FD4  Var_05    C75   N81  C71  C72  -58.13  30.0  1
 FD4  Var_06    C75   C74  N40  C72   51.98  30.0  1
 FD4  Var_07    C31   C34  C65  C66  -72.00  30.0  2
 FD4  Var_08    N43   C25  C61  C66  158.03  30.0  2
 FD4  Var_09    C3    C2   S12  N29   76.53  30.0  2
 FD4  Var_10    C2    S12  N29  C31   57.67  30.0  3
 FD4  Var_11    H551  C55  C48  N40  179.31  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
 FD4  chir_01  C31  C34  C35  N29  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
 FD4  plan-1  C65   0.020
 FD4  plan-1  C66   0.020
 FD4  plan-1  C64   0.020
 FD4  plan-1  C63   0.020
 FD4  plan-1  C62   0.020
 FD4  plan-1  C61   0.020
 FD4  plan-1  C25   0.020
 FD4  plan-1  C34   0.020
 FD4  plan-1  H661  0.020
 FD4  plan-1  H641  0.020
 FD4  plan-1  H631  0.020
 FD4  plan-1  H621  0.020
 FD4  plan-2  S12   0.020
 FD4  plan-2  C2    0.020
 FD4  plan-2  C3    0.020
 FD4  plan-2  C4    0.020
 FD4  plan-2  C9    0.020
 FD4  plan-2  C10   0.020
 FD4  plan-2  C1    0.020
 FD4  plan-2  C5    0.020
 FD4  plan-2  C6    0.020
 FD4  plan-2  C7    0.020
 FD4  plan-2  C8    0.020
 FD4  plan-2  H31   0.020
 FD4  plan-2  H41   0.020
 FD4  plan-2  H11   0.020
 FD4  plan-2  H51   0.020
 FD4  plan-2  H61   0.020
 FD4  plan-2  H71   0.020
 FD4  plan-2  H81   0.020
 FD4  plan-3  C72   0.020
 FD4  plan-3  C74   0.020
 FD4  plan-3  N40   0.020
 FD4  plan-3  C48   0.020
 FD4  plan-3  O49   0.020
 FD4  plan-3  C55   0.020
 FD4  plan-4  C31   0.020
 FD4  plan-4  C35   0.020
 FD4  plan-4  O36   0.020
 FD4  plan-4  N81   0.020
 FD4  plan-4  C71   0.020
 FD4  plan-4  C75   0.020
 FD4  plan-5  C61   0.020
 FD4  plan-5  C25   0.020
 FD4  plan-5  N43   0.020
 FD4  plan-5  N54   0.020
 FD4  plan-5  H431  0.020
 FD4  plan-5  H432  0.020
 FD4  plan-5  H541  0.020

