# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 23:35:04 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: methyl 1-[3-carbamimidoyl-N-(naphthalen-2-ylsulfonyl)-L-phenylalanyl]piperidine-4-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)[C@H]1CCN(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
 FD2  FD2  'methyl 1-[3-carbamimidoyl-N-(naphthalen-2-ylsulfonyl)-L-phenylalanyl]piperidine-4-carboxylate'  ligand  67  37  .  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_FD2
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
 FD2  C65   C  CR6   0   0.180   0.9509   0.9582  -3.6661
 FD2  C66   C  CR16  0  -0.347   1.8961  -0.0533  -3.7740
 FD2  C64   C  CR16  0  -0.296   0.0827   1.1819  -4.7315
 FD2  C63   C  CR16  0  -0.229   0.1652   0.4058  -5.8770
 FD2  C62   C  CR16  0  -0.311   1.1162  -0.6003  -5.9763
 FD2  C61   C  CR6   0   0.072   1.9955  -0.8356  -4.9220
 FD2  C25   C  C     0   0.334   3.0313  -1.9052  -4.9834
 FD2  N43   N  NH2   0  -0.823   3.4014  -2.2869  -6.2409
 FD2  N54   N  N     0  -0.653   3.4548  -2.4096  -3.8884
 FD2  C34   C  CH2   0  -0.533   0.8566   1.7644  -2.4038
 FD2  C31   C  CH1   0  -0.256  -0.1003   1.1189  -1.3852
 FD2  C35   C  C     0   0.585  -0.0255   1.8781  -0.0517
 FD2  O36   O  O     0  -0.489  -0.8454   2.7609   0.1626
 FD2  N81   N  NT    0  -0.448   0.9657   1.5718   0.8012
 FD2  C71   C  CH2   0  -0.334   2.0117   0.5840   0.5918
 FD2  C72   C  CH2   0  -0.410   2.0025  -0.4688   1.6892
 FD2  C74   C  CH2   0  -0.428   1.0215   1.2500   3.2306
 FD2  C75   C  CH2   0  -0.316   1.0761   2.2498   2.0833
 FD2  C40   C  CH1   0  -0.417   2.1042   0.1802   3.0658
 FD2  C48   C  C     0   0.643   2.0923  -0.8615   4.1617
 FD2  O49   O  O     0  -0.448   2.2392  -2.0450   3.9845
 FD2  O55   O  O2    0  -0.452   1.9376  -0.3205   5.3619
 FD2  C99   C  CH3   0  -0.427   1.9368  -1.1985   6.4866
 FD2  N29   N  NC1   0  -0.693  -1.4520   1.1683  -1.9080
 FD2  S12   S  S     0   1.376  -2.4958  -0.0544  -1.5451
 FD2  O32   O  OS    0  -0.657  -3.7882   0.3672  -2.0583
 FD2  O33   O  OS    0  -0.645  -1.8923  -1.2902  -2.0117
 FD2  C2    C  CR6   0  -0.220  -2.5871  -0.1234   0.2213
 FD2  C3    C  CR16  0  -0.218  -3.3450   0.8589   0.8960
 FD2  C4    C  CR16  0  -0.306  -3.3706   0.8582   2.2590
 FD2  C9    C  CR66  0   0.129  -1.9015  -1.0942   2.3109
 FD2  C10   C  CR66  0   0.124  -2.6493  -0.1073   3.0027
 FD2  C1    C  CR16  0  -0.308  -1.8829  -1.0794   0.8982
 FD2  C5    C  CR16  0  -0.305  -2.6446  -0.1108   4.4151
 FD2  C6    C  CR16  0  -0.246  -1.9294  -1.0529   5.1046
 FD2  C7    C  CR16  0  -0.256  -1.1935  -2.0381   4.4157
 FD2  C8    C  CR16  0  -0.305  -1.1785  -2.0588   3.0480
 FD2  H661  H  HCR6  0   0.245   2.5870  -0.2382  -2.9598
 FD2  H641  H  HCR6  0   0.249  -0.6578   1.9683  -4.6643
 FD2  H631  H  HCR6  0   0.258  -0.5160   0.5825  -6.6992
 FD2  H621  H  HCR6  0   0.256   1.1508  -1.2051  -6.8733
 FD2  H431  H  HNH2  0   0.391   4.2004  -2.8949  -6.3256
 FD2  H432  H  HNH2  0   0.395   3.3231  -1.6179  -6.9890
 FD2  H541  H  H     0   0.323   4.1766  -3.1053  -4.0572
 FD2  H341  H  HCH2  0   0.278   0.5062   2.7780  -2.6137
 FD2  H342  H  HCH2  0   0.281   1.8464   1.8642  -1.9524
 FD2  H311  H  HCH1  0   0.296   0.1741   0.0700  -1.2622
 FD2  H711  H  HCH2  0   0.257   2.9753   1.1047   0.5847
 FD2  H712  H  HCH2  0   0.267   1.9176   0.1011  -0.3769
 FD2  H721  H  HCH2  0   0.257   2.8356  -1.1522   1.5214
 FD2  H722  H  HCH2  0   0.239   1.0848  -1.0579   1.6196
 FD2  H741  H  HCH2  0   0.247   0.0332   0.7826   3.2516
 FD2  H742  H  HCH2  0   0.257   1.1429   1.7951   4.1664
 FD2  H751  H  HCH2  0   0.246   2.0229   2.8006   2.1083
 FD2  H752  H  HCH2  0   0.274   0.2740   2.9755   2.1777
 FD2  H401  H  HCH1  0   0.283   3.0815   0.6794   3.1380
 FD2  H991  H  HCH3  0   0.252   1.8263  -0.5647   7.3616
 FD2  H992  H  HCH3  0   0.236   1.1031  -1.8986   6.4415
 FD2  H993  H  HCH3  0   0.240   2.8696  -1.7570   6.5593
 FD2  H291  H  HNC1  0   0.406  -1.8812   2.0823  -1.7904
 FD2  H31   H  HCR6  0   0.278  -3.8969   1.6062   0.3427
 FD2  H41   H  HCR6  0   0.268  -3.9436   1.6091   2.7886
 FD2  H11   H  HCR6  0   0.288  -1.3110  -1.8346   0.3736
 FD2  H51   H  HCR6  0   0.263  -3.2105   0.6446   4.9459
 FD2  H61   H  HCR6  0   0.266  -1.9288  -1.0462   6.1868
 FD2  H71   H  HCR6  0   0.267  -0.6399  -2.7815   4.9733
 FD2  H81   H  HCR6  0   0.267  -0.6136  -2.8152   2.5173

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
 FD2  C65  C66   aromatic  1.389  0.020  1.389
 FD2  C65  C64   aromatic  1.392  0.020  1.392
 FD2  C65  C34   single    1.501  0.020  1.501
 FD2  C66  C61   aromatic  1.393  0.020  1.393
 FD2  C66  H661  single    0.930  0.020  1.080
 FD2  C64  C63   aromatic  1.386  0.020  1.386
 FD2  C64  H641  single    0.930  0.020  1.080
 FD2  C63  C62   aromatic  1.388  0.020  1.388
 FD2  C63  H631  single    0.930  0.020  1.080
 FD2  C62  C61   aromatic  1.393  0.020  1.393
 FD2  C62  H621  single    0.930  0.020  1.080
 FD2  C61  C25   single    1.490  0.020  1.490
 FD2  C25  N43   single    1.365  0.020  1.365
 FD2  C25  N54   double    1.278  0.020  1.278
 FD2  N43  H431  single    0.890  0.020  1.040
 FD2  N43  H432  single    0.890  0.020  1.040
 FD2  N54  H541  single    0.890  0.020  1.040
 FD2  C34  C31   single    1.539  0.020  1.539
 FD2  C34  H341  single    0.970  0.020  1.090
 FD2  C34  H342  single    0.970  0.020  1.090
 FD2  C31  C35   single    1.536  0.020  1.536
 FD2  C31  N29   single    1.450  0.020  1.450
 FD2  C31  H311  single    0.970  0.020  1.090
 FD2  C35  O36   double    1.224  0.020  1.224
 FD2  C35  N81   single    1.343  0.020  1.343
 FD2  N81  C71   single    1.454  0.020  1.454
 FD2  N81  C75   single    1.455  0.020  1.455
 FD2  C71  C72   single    1.521  0.020  1.521
 FD2  C71  H711  single    0.970  0.020  1.090
 FD2  C71  H712  single    0.970  0.020  1.090
 FD2  C72  C40   single    1.525  0.020  1.525
 FD2  C72  H721  single    0.970  0.020  1.090
 FD2  C72  H722  single    0.970  0.020  1.090
 FD2  C74  C75   single    1.523  0.020  1.523
 FD2  C74  C40   single    1.531  0.020  1.531
 FD2  C74  H741  single    0.970  0.020  1.090
 FD2  C74  H742  single    0.970  0.020  1.090
 FD2  C75  H751  single    0.970  0.020  1.090
 FD2  C75  H752  single    0.970  0.020  1.090
 FD2  C40  C48   single    1.512  0.020  1.512
 FD2  C40  H401  single    0.970  0.020  1.090
 FD2  C48  O49   double    1.206  0.020  1.206
 FD2  C48  O55   single    1.326  0.020  1.326
 FD2  O55  C99   single    1.427  0.020  1.427
 FD2  C99  H991  single    0.970  0.020  1.090
 FD2  C99  H992  single    0.970  0.020  1.090
 FD2  C99  H993  single    0.970  0.020  1.090
 FD2  N29  S12   single    1.648  0.020  1.648
 FD2  N29  H291  single    0.890  0.020  1.040
 FD2  S12  O32   double    1.453  0.020  1.453
 FD2  S12  O33   double    1.452  0.020  1.452
 FD2  S12  C2    single    1.770  0.020  1.770
 FD2  C2   C3    aromatic  1.412  0.020  1.412
 FD2  C2   C1    aromatic  1.367  0.020  1.367
 FD2  C3   C4    aromatic  1.363  0.020  1.363
 FD2  C3   H31   single    0.930  0.020  1.080
 FD2  C4   C10   aromatic  1.416  0.020  1.416
 FD2  C4   H41   single    0.930  0.020  1.080
 FD2  C9   C10   aromatic  1.418  0.020  1.418
 FD2  C9   C1    aromatic  1.413  0.020  1.413
 FD2  C9   C8    aromatic  1.413  0.020  1.413
 FD2  C10  C5    aromatic  1.412  0.020  1.412
 FD2  C1   H11   single    0.930  0.020  1.080
 FD2  C5   C6    aromatic  1.369  0.020  1.369
 FD2  C5   H51   single    0.930  0.020  1.080
 FD2  C6   C7    aromatic  1.410  0.020  1.410
 FD2  C6   H61   single    0.930  0.020  1.080
 FD2  C7   C8    aromatic  1.368  0.020  1.368
 FD2  C7   H71   single    0.930  0.020  1.080
 FD2  C8   H81   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
 FD2  C34   C65  C64   121.20  3.000
 FD2  C34   C65  C66   119.97  3.000
 FD2  C64   C65  C66   118.81  3.000
 FD2  H661  C66  C61   118.55  3.000
 FD2  H661  C66  C65   119.99  3.000
 FD2  C61   C66  C65   121.46  3.000
 FD2  H641  C64  C63   119.92  3.000
 FD2  H641  C64  C65   119.72  3.000
 FD2  C63   C64  C65   120.35  3.000
 FD2  H631  C63  C62   119.69  3.000
 FD2  H631  C63  C64   119.94  3.000
 FD2  C62   C63  C64   120.38  3.000
 FD2  H621  C62  C61   120.84  3.000
 FD2  H621  C62  C63   119.09  3.000
 FD2  C61   C62  C63   120.06  3.000
 FD2  C25   C61  C62   121.92  3.000
 FD2  C25   C61  C66   119.13  3.000
 FD2  C62   C61  C66   118.94  3.000
 FD2  N54   C25  N43   126.10  3.000
 FD2  N54   C25  C61   118.57  3.000
 FD2  N43   C25  C61   115.28  3.000
 FD2  H432  N43  H431  113.59  3.000
 FD2  H432  N43  C25   118.53  3.000
 FD2  H431  N43  C25   117.46  3.000
 FD2  H541  N54  C25   111.28  3.000
 FD2  H342  C34  H341  106.57  3.000
 FD2  H342  C34  C31   109.15  3.000
 FD2  H341  C34  C31   108.47  3.000
 FD2  H342  C34  C65   109.86  3.000
 FD2  H341  C34  C65   110.91  3.000
 FD2  C31   C34  C65   111.74  3.000
 FD2  H311  C31  N29   107.93  3.000
 FD2  H311  C31  C35   111.40  3.000
 FD2  N29   C31  C35   109.97  3.000
 FD2  H311  C31  C34   108.75  3.000
 FD2  N29   C31  C34   109.06  3.000
 FD2  C35   C31  C34   109.68  3.000
 FD2  N81   C35  O36   123.22  3.000
 FD2  N81   C35  C31   118.32  3.000
 FD2  O36   C35  C31   118.41  3.000
 FD2  C75   N81  C71   112.89  3.000
 FD2  C75   N81  C35   120.63  3.000
 FD2  C71   N81  C35   126.48  3.000
 FD2  H712  C71  H711  106.36  3.000
 FD2  H712  C71  C72   109.58  3.000
 FD2  H711  C71  C72   109.82  3.000
 FD2  H712  C71  N81   111.59  3.000
 FD2  H711  C71  N81   108.11  3.000
 FD2  C72   C71  N81   111.23  3.000
 FD2  H722  C72  H721  107.09  3.000
 FD2  H722  C72  C40   110.05  3.000
 FD2  H721  C72  C40   110.77  3.000
 FD2  H722  C72  C71   109.41  3.000
 FD2  H721  C72  C71   108.55  3.000
 FD2  C40   C72  C71   110.87  3.000
 FD2  H742  C74  H741  107.33  3.000
 FD2  H742  C74  C40   111.30  3.000
 FD2  H741  C74  C40   110.03  3.000
 FD2  H742  C74  C75   108.34  3.000
 FD2  H741  C74  C75   109.12  3.000
 FD2  C40   C74  C75   110.63  3.000
 FD2  H752  C75  H751  107.48  3.000
 FD2  H752  C75  C74   110.30  3.000
 FD2  H751  C75  C74   110.11  3.000
 FD2  H752  C75  N81   109.40  3.000
 FD2  H751  C75  N81   108.66  3.000
 FD2  C74   C75  N81   110.81  3.000
 FD2  H401  C40  C48   105.79  3.000
 FD2  H401  C40  C74   107.71  3.000
 FD2  C48   C40  C74   113.44  3.000
 FD2  H401  C40  C72   108.15  3.000
 FD2  C48   C40  C72   111.13  3.000
 FD2  C74   C40  C72   110.33  3.000
 FD2  O55   C48  O49   123.22  3.000
 FD2  O55   C48  C40   112.09  3.000
 FD2  O49   C48  C40   124.67  3.000
 FD2  C99   O55  C48   117.56  3.000
 FD2  H993  C99  H992  109.17  3.000
 FD2  H993  C99  H991  109.42  3.000
 FD2  H992  C99  H991  109.30  3.000
 FD2  H993  C99  O55   111.56  3.000
 FD2  H992  C99  O55   111.29  3.000
 FD2  H991  C99  O55   106.02  3.000
 FD2  H291  N29  S12   111.98  3.000
 FD2  H291  N29  C31   112.49  3.000
 FD2  S12   N29  C31   119.06  3.000
 FD2  C2    S12  O33   107.99  3.000
 FD2  C2    S12  O32   108.54  3.000
 FD2  O33   S12  O32   120.20  3.000
 FD2  C2    S12  N29   106.34  3.000
 FD2  O33   S12  N29   107.30  3.000
 FD2  O32   S12  N29   105.68  3.000
 FD2  C1    C2   C3    121.76  3.000
 FD2  C1    C2   S12   119.66  3.000
 FD2  C3    C2   S12   118.51  3.000
 FD2  H31   C3   C4    120.16  3.000
 FD2  H31   C3   C2    120.67  3.000
 FD2  C4    C3   C2    119.17  3.000
 FD2  H41   C4   C10   119.04  3.000
 FD2  H41   C4   C3    119.90  3.000
 FD2  C10   C4   C3    121.05  3.000
 FD2  C8    C9   C1    121.46  3.000
 FD2  C8    C9   C10   119.37  3.000
 FD2  C1    C9   C10   119.16  3.000
 FD2  C5    C10  C9    118.96  3.000
 FD2  C5    C10  C4    121.91  3.000
 FD2  C9    C10  C4    119.13  3.000
 FD2  H11   C1   C9    118.95  3.000
 FD2  H11   C1   C2    121.33  3.000
 FD2  C9    C1   C2    119.72  3.000
 FD2  H51   C5   C6    120.41  3.000
 FD2  H51   C5   C10   119.12  3.000
 FD2  C6    C5   C10   120.47  3.000
 FD2  H61   C6   C7    119.52  3.000
 FD2  H61   C6   C5    119.98  3.000
 FD2  C7    C6   C5    120.50  3.000
 FD2  H71   C7   C8    119.96  3.000
 FD2  H71   C7   C6    119.71  3.000
 FD2  C8    C7   C6    120.33  3.000
 FD2  H81   C8   C7    120.42  3.000
 FD2  H81   C8   C9    119.21  3.000
 FD2  C7    C8   C9    120.37  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
 FD2  CONST_01  C62   C61  C66  C65     0.00   0.0  0
 FD2  CONST_02  C62   C63  C64  C65     0.00   0.0  0
 FD2  CONST_03  C63   C64  C65  C66     0.00   0.0  0
 FD2  CONST_04  C63   C62  C61  C66     0.00   0.0  0
 FD2  CONST_05  C61   C66  C65  C64     0.00   0.0  0
 FD2  CONST_06  C61   C62  C63  C64     0.00   0.0  0
 FD2  CONST_07  C10   C4   C3   C2      0.00   0.0  0
 FD2  CONST_08  C10   C9   C1   C2      0.00   0.0  0
 FD2  CONST_09  C8    C9   C1   C2    180.00   0.0  0
 FD2  CONST_10  C9    C1   C2   C3      0.00   0.0  0
 FD2  CONST_11  C9    C10  C4   C3      0.00   0.0  0
 FD2  CONST_12  C5    C10  C4   C3    180.00   0.0  0
 FD2  CONST_13  C1    C2   C3   C4      0.00   0.0  0
 FD2  CONST_14  C1    C9   C10  C4      0.00   0.0  0
 FD2  CONST_15  C8    C9   C10  C4    180.00   0.0  0
 FD2  CONST_16  C6    C5   C10  C4    180.00   0.0  0
 FD2  CONST_17  C6    C5   C10  C9      0.00   0.0  0
 FD2  CONST_18  C6    C7   C8   C9      0.00   0.0  0
 FD2  CONST_19  C7    C8   C9   C10     0.00   0.0  0
 FD2  CONST_20  C7    C6   C5   C10     0.00   0.0  0
 FD2  CONST_21  C5    C10  C9   C1    180.00   0.0  0
 FD2  CONST_22  C7    C8   C9   C1    180.00   0.0  0
 FD2  CONST_23  C8    C9   C10  C5      0.00   0.0  0
 FD2  CONST_24  C8    C7   C6   C5      0.00   0.0  0
 FD2  CONST_25  C25   C61  C66  C65   180.00   0.0  0
 FD2  CONST_26  C34   C65  C64  C63   180.00   0.0  0
 FD2  CONST_27  C25   C61  C62  C63   180.00   0.0  0
 FD2  CONST_28  C34   C65  C66  C61   180.00   0.0  0
 FD2  CONST_29  C4    C3   C2   S12   180.00   0.0  0
 FD2  CONST_30  C9    C1   C2   S12   180.00   0.0  0
 FD2  CONST_31  H631  C63  C64  C65   180.00   0.0  0
 FD2  CONST_32  H641  C64  C65  C66   180.00   0.0  0
 FD2  CONST_33  H621  C62  C61  C66   180.00   0.0  0
 FD2  CONST_34  H661  C66  C65  C64   180.00   0.0  0
 FD2  CONST_35  H41   C4   C3   C2    180.00   0.0  0
 FD2  CONST_36  H11   C1   C2   C3    180.00   0.0  0
 FD2  CONST_37  H51   C5   C10  C4      0.00   0.0  0
 FD2  CONST_38  H71   C7   C8   C9    180.00   0.0  0
 FD2  CONST_39  H31   C3   C4   C10   180.00   0.0  0
 FD2  CONST_40  H81   C8   C9   C10   180.00   0.0  0
 FD2  CONST_41  H61   C6   C5   C10   180.00   0.0  0
 FD2  CONST_42  C71   N81  C35  C31     0.00   0.0  0
 FD2  CONST_43  C75   N81  C35  C31   180.00   0.0  0
 FD2  CONST_44  C71   N81  C35  O36   180.00   0.0  0
 FD2  CONST_45  C75   N81  C35  O36     0.00   0.0  0
 FD2  CONST_46  H431  N43  C25  C61   180.00   0.0  0
 FD2  CONST_48  H541  N54  C25  C61   180.00   0.0  0
 FD2  Var_01    C40   C72  C71  N81   -54.95  30.0  1
 FD2  Var_02    C40   C74  C75  N81    55.76  30.0  1
 FD2  Var_03    C74   C75  N81  C71   -58.49  30.0  1
 FD2  Var_04    C75   N81  C71  C72    58.10  30.0  1
 FD2  Var_05    C31   C34  C65  C66   -88.87  30.0  2
 FD2  Var_06    N43   C25  C61  C66  -157.11  30.0  2
 FD2  Var_07    C3    C2   S12  N29    75.91  30.0  2
 FD2  Var_08    C2    S12  N29  C31    57.59  30.0  3
 FD2  Var_09    H991  C99  O55  C48   178.52  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
 FD2  chir_01  C31  C34  C35  N29  negativ
 FD2  chir_02  C40  C72  C74  C48  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
 FD2  plan-1  C65   0.020
 FD2  plan-1  C66   0.020
 FD2  plan-1  C64   0.020
 FD2  plan-1  C63   0.020
 FD2  plan-1  C62   0.020
 FD2  plan-1  C61   0.020
 FD2  plan-1  C25   0.020
 FD2  plan-1  C34   0.020
 FD2  plan-1  H661  0.020
 FD2  plan-1  H641  0.020
 FD2  plan-1  H631  0.020
 FD2  plan-1  H621  0.020
 FD2  plan-2  S12   0.020
 FD2  plan-2  C2    0.020
 FD2  plan-2  C3    0.020
 FD2  plan-2  C4    0.020
 FD2  plan-2  C9    0.020
 FD2  plan-2  C10   0.020
 FD2  plan-2  C1    0.020
 FD2  plan-2  C5    0.020
 FD2  plan-2  C6    0.020
 FD2  plan-2  C7    0.020
 FD2  plan-2  C8    0.020
 FD2  plan-2  H31   0.020
 FD2  plan-2  H41   0.020
 FD2  plan-2  H11   0.020
 FD2  plan-2  H51   0.020
 FD2  plan-2  H61   0.020
 FD2  plan-2  H71   0.020
 FD2  plan-2  H81   0.020
 FD2  plan-3  C31   0.020
 FD2  plan-3  C35   0.020
 FD2  plan-3  O36   0.020
 FD2  plan-3  N81   0.020
 FD2  plan-3  C71   0.020
 FD2  plan-3  C75   0.020
 FD2  plan-4  C61   0.020
 FD2  plan-4  C25   0.020
 FD2  plan-4  N43   0.020
 FD2  plan-4  N54   0.020
 FD2  plan-4  H431  0.020
 FD2  plan-4  H432  0.020
 FD2  plan-4  H541  0.020
 FD2  plan-5  C40   0.020
 FD2  plan-5  C48   0.020
 FD2  plan-5  O49   0.020
 FD2  plan-5  O55   0.020

