# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 15:23:01 2021
#   Inital geometry file: a 176 line input string
#   Ligand name: (2S)-2-[[(2S)-2-[2-[(2-azanyl-4-oxidanylidene-1H-pteridin-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=NC(=O)c2ncc(nc2N1)C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc4ccccc4)C(O)=O
#
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
 19M  19M  '(2S)-2-[[(2S)-2-[2-[(2-azanyl-4-oxidanylidene-1H-pteridin-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoic acid'  peptide  67  41  .  2022-03-10  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_19M
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
 19M  C1   C  CR6   0   0.698  -24.0506   8.3188   -7.7900
 19M  N1   N  NH2   0  -0.810  -24.8098   7.3155   -7.3702
 19M  O1   O  O     0  -0.453  -20.7899   8.9318   -8.7178
 19M  C2   C  CR6   0   0.444  -21.9700   9.1079   -8.4721
 19M  N2   N  N     0  -0.521  -22.7839   8.1071   -8.0528
 19M  C3   C  CR66  0  -0.026  -22.5834  10.4545   -8.6251
 19M  N3   N  NR16  0  -0.744  -24.6587   9.5312   -7.9293
 19M  O2   O  O     0  -0.440  -25.6366  14.2680   -8.4603
 19M  C4   C  CR66  0   0.551  -23.9426  10.6166   -8.3425
 19M  N4   N  N     0  -0.389  -24.5586  11.7748   -8.4633
 19M  C5   C  CR6   0   0.116  -23.8323  12.7941   -8.8843
 19M  N5   N  N     0  -0.341  -21.8582  11.4885   -9.0102
 19M  C6   C  CR16  0  -0.132  -22.4667  12.6541   -9.1426
 19M  C7   C  C     0   0.536  -24.5912  14.0850   -9.0505
 19M  N6   N  NH1   0  -0.675  -24.0484  14.9699   -9.9108
 19M  C8   C  CH2   0  -0.404  -24.6328  16.2558  -10.1902
 19M  C9   C  C     0   0.526  -25.3706  16.3538  -11.5203
 19M  O3   O  O     0  -0.472  -25.7860  17.4268  -11.9173
 19M  N7   N  NH1   0  -0.665  -25.5184  15.1990  -12.1952
 19M  C10  C  CH1   0  -0.168  -26.0156  15.1283  -13.5462
 19M  C18  C  C     0   0.560  -27.5333  15.0319  -13.6491
 19M  O4   O  O     0  -0.491  -28.0903  15.2035  -14.7242
 19M  C11  C  CH2   0  -0.539  -25.3452  13.9524  -14.2866
 19M  C12  C  CR6   0   0.081  -25.3749  12.6721  -13.4967
 19M  C13  C  CR16  0  -0.287  -26.5397  11.9111  -13.3954
 19M  C17  C  CR16  0  -0.338  -24.2440  12.2528  -12.7965
 19M  C14  C  CR16  0  -0.204  -26.5776  10.7779  -12.5987
 19M  C16  C  CR16  0  -0.245  -24.2779  11.1112  -12.0038
 19M  C15  C  CR16  0  -0.253  -25.4485  10.3769  -11.8957
 19M  N8   N  NH1   0  -0.636  -28.2081  14.7319  -12.5347
 19M  C19  C  CH1   0  -0.138  -29.6358  14.5568  -12.5667
 19M  C27  C  C     0   0.532  -30.3591  15.7985  -13.0627
 19M  O6   O  O     0  -0.439  -31.3916  15.7473  -13.6816
 19M  C20  C  CH2   0  -0.579  -30.1690  14.2018  -11.1696
 19M  C21  C  CR6   0   0.152  -29.6123  12.9002  -10.6635
 19M  C22  C  CR16  0  -0.302  -30.1941  11.6900  -11.0358
 19M  C26  C  CR16  0  -0.341  -28.4999  12.8777   -9.8281
 19M  C23  C  CR16  0  -0.238  -29.6793  10.4871  -10.5747
 19M  C25  C  CR16  0  -0.229  -27.9707  11.6758   -9.3788
 19M  C24  C  CR16  0  -0.266  -28.5638  10.4775   -9.7462
 19M  O5   O  OH1   0  -0.580  -29.7812  16.9209  -12.6720
 19M  H2   H  HNH2  0   0.424  -24.3955   6.4055   -7.2609
 19M  H3   H  HNH2  0   0.424  -25.7878   7.4161   -7.1585
 19M  H4   H  HNR6  0   0.432  -25.6255   9.6678   -7.6658
 19M  H1   H  HCR6  0   0.292  -21.8460  13.4914   -9.4370
 19M  H26  H  HNH1  0   0.425  -23.1576  14.7756  -10.3393
 19M  H5   H  HCH2  0   0.307  -23.8471  17.0116  -10.1999
 19M  H6   H  HCH2  0   0.300  -25.3272  16.5254   -9.3948
 19M  H25  H  HNH1  0   0.412  -25.0932  14.3675  -11.8124
 19M  H17  H  HCH1  0   0.301  -25.7438  16.0476  -14.0701
 19M  H18  H  HCH2  0   0.279  -24.3128  14.2385  -14.4936
 19M  H19  H  HCH2  0   0.281  -25.8377  13.8300  -15.2521
 19M  H24  H  HCR6  0   0.249  -27.4243  12.1985  -13.9516
 19M  H20  H  HCR6  0   0.266  -23.3211  12.8161  -12.8819
 19M  H23  H  HCR6  0   0.254  -27.4917  10.2056  -12.5240
 19M  H21  H  HCR6  0   0.258  -23.3814  10.7898  -11.4885
 19M  H22  H  HCR6  0   0.247  -25.4847   9.4923  -11.2727
 19M  H16  H  HNH1  0   0.399  -27.7010  14.5606  -11.6811
 19M  H8   H  HCH1  0   0.295  -29.9010  13.7474  -13.2537
 19M  H9   H  HCH2  0   0.279  -29.9366  15.0111  -10.4728
 19M  H10  H  HCH2  0   0.285  -31.2562  14.1384  -11.2341
 19M  H15  H  HCR6  0   0.249  -31.0652  11.6892  -11.6815
 19M  H11  H  HCR6  0   0.248  -28.0438  13.8079   -9.5084
 19M  H14  H  HCR6  0   0.254  -30.1480   9.5548  -10.8631
 19M  H12  H  HCR6  0   0.261  -27.0941  11.6896   -8.7456
 19M  H13  H  HCR6  0   0.243  -28.1596   9.5361   -9.3957
 19M  H7   H  HOH1  0   0.485  -30.3029  17.6819  -12.9683

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
 19M  O4   C18  double    1.223  0.020  1.223
 19M  C11  C12  single    1.505  0.020  1.505
 19M  C11  C10  single    1.543  0.020  1.543
 19M  C13  C12  aromatic  1.395  0.020  1.395
 19M  C13  C14  aromatic  1.386  0.020  1.386
 19M  C12  C17  aromatic  1.395  0.020  1.395
 19M  C14  C15  aromatic  1.389  0.020  1.389
 19M  C18  C10  single    1.524  0.020  1.524
 19M  C18  N8   single    1.337  0.020  1.337
 19M  C10  N7   single    1.441  0.020  1.441
 19M  C17  C16  aromatic  1.390  0.020  1.390
 19M  C15  C16  aromatic  1.386  0.020  1.386
 19M  O6   C27  double    1.205  0.020  1.205
 19M  N8   C19  single    1.439  0.020  1.439
 19M  C27  C19  single    1.520  0.020  1.520
 19M  C27  O5   single    1.321  0.020  1.321
 19M  C19  C20  single    1.537  0.020  1.537
 19M  N7   C9   single    1.346  0.020  1.346
 19M  C23  C22  aromatic  1.387  0.020  1.387
 19M  C23  C24  aromatic  1.390  0.020  1.390
 19M  C22  C21  aromatic  1.393  0.020  1.393
 19M  O3   C9   double    1.217  0.020  1.217
 19M  C9   C8   single    1.524  0.020  1.524
 19M  C24  C25  aromatic  1.387  0.020  1.387
 19M  C21  C20  single    1.503  0.020  1.503
 19M  C21  C26  aromatic  1.391  0.020  1.391
 19M  C25  C26  aromatic  1.388  0.020  1.388
 19M  C8   N6   single    1.440  0.020  1.440
 19M  N6   C7   single    1.348  0.020  1.348
 19M  C6   N5   aromatic  1.322  0.020  1.322
 19M  C6   C5   aromatic  1.397  0.020  1.397
 19M  N5   C3   aromatic  1.320  0.020  1.320
 19M  O1   C2   double    1.218  0.020  1.218
 19M  C7   C5   single    1.507  0.020  1.507
 19M  C7   O2   double    1.214  0.020  1.214
 19M  C5   N4   aromatic  1.320  0.020  1.320
 19M  C3   C2   single    1.488  0.020  1.488
 19M  C3   C4   aromatic  1.398  0.020  1.398
 19M  C2   N2   single    1.356  0.020  1.356
 19M  N4   C4   aromatic  1.317  0.020  1.317
 19M  C4   N3   single    1.364  0.020  1.364
 19M  N2   C1   double    1.311  0.020  1.311
 19M  N3   C1   single    1.364  0.020  1.364
 19M  C1   N1   single    1.326  0.020  1.326
 19M  C6   H1   single    0.930  0.020  1.080
 19M  N1   H2   single    0.860  0.020  1.020
 19M  N1   H3   single    0.860  0.020  1.020
 19M  C8   H5   single    0.970  0.020  1.090
 19M  C8   H6   single    0.970  0.020  1.090
 19M  O5   H7   single    0.850  0.020  0.980
 19M  C19  H8   single    0.970  0.020  1.090
 19M  C20  H9   single    0.970  0.020  1.090
 19M  C20  H10  single    0.970  0.020  1.090
 19M  C26  H11  single    0.930  0.020  1.080
 19M  C25  H12  single    0.930  0.020  1.080
 19M  C24  H13  single    0.930  0.020  1.080
 19M  C23  H14  single    0.930  0.020  1.080
 19M  C22  H15  single    0.930  0.020  1.080
 19M  N8   H16  single    0.860  0.020  1.020
 19M  C10  H17  single    0.970  0.020  1.090
 19M  C11  H18  single    0.970  0.020  1.090
 19M  C11  H19  single    0.970  0.020  1.090
 19M  C17  H20  single    0.930  0.020  1.080
 19M  C16  H21  single    0.930  0.020  1.080
 19M  C15  H22  single    0.930  0.020  1.080
 19M  C14  H23  single    0.930  0.020  1.080
 19M  C13  H24  single    0.930  0.020  1.080
 19M  N7   H25  single    0.860  0.020  1.020
 19M  N6   H26  single    0.860  0.020  1.020
 19M  N3   H4   single    0.860  0.020  1.020

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
 19M  N3   C1   N2   123.65  3.000
 19M  N3   C1   N1   116.72  3.000
 19M  N2   C1   N1   119.63  3.000
 19M  H3   N1   H2   117.92  3.000
 19M  H3   N1   C1   123.20  3.000
 19M  H2   N1   C1   118.88  3.000
 19M  C3   C2   N2   116.89  3.000
 19M  N2   C2   O1   122.47  3.000
 19M  C3   C2   O1   120.63  3.000
 19M  C2   N2   C1   121.51  3.000
 19M  N5   C3   C4   120.15  3.000
 19M  C4   C3   C2   119.02  3.000
 19M  N5   C3   C2   120.83  3.000
 19M  H4   N3   C4   118.25  3.000
 19M  H4   N3   C1   121.32  3.000
 19M  C4   N3   C1   120.28  3.000
 19M  N4   C4   N3   118.80  3.000
 19M  N3   C4   C3   118.65  3.000
 19M  N4   C4   C3   122.56  3.000
 19M  C5   N4   C4   116.79  3.000
 19M  C7   C5   C6   123.91  3.000
 19M  C7   C5   N4   114.80  3.000
 19M  C6   C5   N4   121.29  3.000
 19M  C6   N5   C3   117.85  3.000
 19M  H1   C6   N5   116.44  3.000
 19M  H1   C6   C5   122.21  3.000
 19M  N5   C6   C5   121.33  3.000
 19M  N6   C7   C5   115.46  3.000
 19M  C5   C7   O2   120.60  3.000
 19M  N6   C7   O2   123.91  3.000
 19M  H26  N6   C8   116.65  3.000
 19M  H26  N6   C7   120.05  3.000
 19M  C8   N6   C7   123.13  3.000
 19M  H6   C8   H5   107.11  3.000
 19M  H6   C8   C9   108.22  3.000
 19M  H5   C8   C9   107.25  3.000
 19M  H6   C8   N6   109.75  3.000
 19M  H5   C8   N6   109.17  3.000
 19M  C9   C8   N6   115.04  3.000
 19M  N7   C9   O3   123.74  3.000
 19M  O3   C9   C8   120.43  3.000
 19M  N7   C9   C8   115.82  3.000
 19M  H25  N7   C10  117.42  3.000
 19M  H25  N7   C9   118.07  3.000
 19M  C10  N7   C9   123.37  3.000
 19M  H17  C10  C11  107.65  3.000
 19M  H17  C10  C18  105.58  3.000
 19M  C11  C10  C18  110.62  3.000
 19M  H17  C10  N7   108.81  3.000
 19M  C18  C10  N7   114.19  3.000
 19M  C11  C10  N7   109.71  3.000
 19M  N8   C18  O4   122.30  3.000
 19M  N8   C18  C10  117.43  3.000
 19M  O4   C18  C10  120.26  3.000
 19M  H19  C11  H18  106.79  3.000
 19M  H19  C11  C12  111.12  3.000
 19M  H18  C11  C12  109.96  3.000
 19M  H19  C11  C10  108.30  3.000
 19M  H18  C11  C10  107.60  3.000
 19M  C12  C11  C10  112.83  3.000
 19M  C17  C12  C13  118.46  3.000
 19M  C17  C12  C11  120.22  3.000
 19M  C13  C12  C11  121.25  3.000
 19M  H24  C13  C14  119.31  3.000
 19M  H24  C13  C12  119.97  3.000
 19M  C14  C13  C12  120.71  3.000
 19M  H20  C17  C16  119.48  3.000
 19M  H20  C17  C12  119.62  3.000
 19M  C16  C17  C12  120.89  3.000
 19M  H23  C14  C15  119.97  3.000
 19M  H23  C14  C13  119.72  3.000
 19M  C15  C14  C13  120.31  3.000
 19M  H21  C16  C15  120.32  3.000
 19M  H21  C16  C17  119.67  3.000
 19M  C15  C16  C17  120.00  3.000
 19M  H22  C15  C16  120.40  3.000
 19M  H22  C15  C14  120.00  3.000
 19M  C16  C15  C14  119.61  3.000
 19M  H16  N8   C19  119.84  3.000
 19M  H16  N8   C18  119.36  3.000
 19M  C19  N8   C18  120.64  3.000
 19M  H8   C19  C20  108.40  3.000
 19M  H8   C19  C27  106.50  3.000
 19M  C20  C19  C27  108.67  3.000
 19M  H8   C19  N8   110.15  3.000
 19M  C20  C19  N8   110.62  3.000
 19M  C27  C19  N8   112.34  3.000
 19M  O5   C27  O6   124.24  3.000
 19M  O5   C27  C19  112.91  3.000
 19M  O6   C27  C19  122.72  3.000
 19M  H10  C20  H9   107.02  3.000
 19M  H10  C20  C21  109.79  3.000
 19M  H9   C20  C21  110.35  3.000
 19M  H10  C20  C19  107.78  3.000
 19M  H9   C20  C19  109.55  3.000
 19M  C21  C20  C19  112.18  3.000
 19M  C26  C21  C22  118.70  3.000
 19M  C26  C21  C20  120.81  3.000
 19M  C22  C21  C20  120.49  3.000
 19M  H15  C22  C23  119.70  3.000
 19M  H15  C22  C21  119.68  3.000
 19M  C23  C22  C21  120.62  3.000
 19M  H11  C26  C25  119.15  3.000
 19M  H11  C26  C21  119.97  3.000
 19M  C25  C26  C21  120.88  3.000
 19M  H14  C23  C24  120.03  3.000
 19M  H14  C23  C22  119.84  3.000
 19M  C24  C23  C22  120.14  3.000
 19M  H12  C25  C24  120.86  3.000
 19M  H12  C25  C26  119.18  3.000
 19M  C24  C25  C26  119.96  3.000
 19M  H13  C24  C25  120.39  3.000
 19M  H13  C24  C23  119.91  3.000
 19M  C25  C24  C23  119.70  3.000
 19M  H7   O5   C27  109.95  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
 19M  CONST_01  C5   C6   N5   C3      0.00   0.0  0
 19M  CONST_02  C5   N4   C4   C3      0.00   0.0  0
 19M  CONST_03  C6   N5   C3   C4      0.00   0.0  0
 19M  CONST_04  C6   C5   N4   C4      0.00   0.0  0
 19M  CONST_05  N5   C6   C5   N4      0.00   0.0  0
 19M  CONST_06  N5   C3   C4   N4      0.00   0.0  0
 19M  CONST_07  C15  C14  C13  C12     0.00   0.0  0
 19M  CONST_08  C15  C16  C17  C12     0.00   0.0  0
 19M  CONST_09  C16  C17  C12  C13     0.00   0.0  0
 19M  CONST_10  C16  C15  C14  C13     0.00   0.0  0
 19M  CONST_11  C14  C13  C12  C17     0.00   0.0  0
 19M  CONST_12  C14  C15  C16  C17     0.00   0.0  0
 19M  CONST_13  C24  C23  C22  C21     0.00   0.0  0
 19M  CONST_14  C24  C25  C26  C21     0.00   0.0  0
 19M  CONST_15  C25  C24  C23  C22     0.00   0.0  0
 19M  CONST_16  C25  C26  C21  C22     0.00   0.0  0
 19M  CONST_17  C23  C22  C21  C26     0.00   0.0  0
 19M  CONST_18  C23  C24  C25  C26     0.00   0.0  0
 19M  CONST_19  N3   C1   N2   C2      0.00   0.0  0
 19M  CONST_20  C4   N3   C1   N2      0.00   0.0  0
 19M  CONST_21  C7   C5   N4   C4    180.00   0.0  0
 19M  CONST_22  C7   C5   C6   N5    180.00   0.0  0
 19M  CONST_23  C14  C13  C12  C11   180.00   0.0  0
 19M  CONST_24  C16  C17  C12  C11   180.00   0.0  0
 19M  CONST_25  C23  C22  C21  C20   180.00   0.0  0
 19M  CONST_26  C25  C26  C21  C20   180.00   0.0  0
 19M  CONST_27  C2   N2   C1   N1    180.00   0.0  0
 19M  CONST_28  C4   N3   C1   N1    180.00   0.0  0
 19M  CONST_29  H1   C6   N5   C3    180.00   0.0  0
 19M  CONST_30  H23  C14  C13  C12   180.00   0.0  0
 19M  CONST_31  H21  C16  C17  C12   180.00   0.0  0
 19M  CONST_32  H20  C17  C12  C13   180.00   0.0  0
 19M  CONST_33  H22  C15  C14  C13   180.00   0.0  0
 19M  CONST_34  H24  C13  C12  C17   180.00   0.0  0
 19M  CONST_35  H14  C23  C22  C21   180.00   0.0  0
 19M  CONST_36  H12  C25  C26  C21   180.00   0.0  0
 19M  CONST_37  H13  C24  C23  C22   180.00   0.0  0
 19M  CONST_38  H11  C26  C21  C22   180.00   0.0  0
 19M  CONST_39  H15  C22  C21  C26   180.00   0.0  0
 19M  CONST_40  H4   N3   C1   N2    180.00   0.0  0
 19M  CONST_41  H2   N1   C1   N2      0.00   0.0  0
 19M  CONST_42  H3   N1   C1   N2    180.00   0.0  0
 19M  CONST_43  C8   N6   C7   C5    180.00   0.0  0
 19M  CONST_44  H26  N6   C7   C5      0.00   0.0  0
 19M  CONST_45  C8   N6   C7   O2      0.00   0.0  0
 19M  CONST_46  C10  N7   C9   C8    180.00   0.0  0
 19M  CONST_47  C10  N7   C9   O3      0.00   0.0  0
 19M  CONST_48  C19  N8   C18  C10   180.00   0.0  0
 19M  CONST_49  C19  N8   C18  O4      0.00   0.0  0
 19M  CONST_50  H25  N7   C9   C8      0.00   0.0  0
 19M  CONST_51  H16  N8   C18  C10     0.00   0.0  0
 19M  CONST_52  H7   O5   C27  C19   180.00   0.0  0
 19M  Var_01    C6   C5   C7   O2   -158.06  30.0  2
 19M  Var_02    C13  C12  C11  C10    76.55  30.0  2
 19M  Var_03    C22  C21  C20  C19   -83.59  30.0  2
 19M  Var_04    C9   C8   N6   C7   -103.17  30.0  1
 19M  Var_05    N7   C9   C8   N6      7.31  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
 19M  chir_01  C10  C11  C18  N7   negativ
 19M  chir_02  C19  N8   C27  C20  positiv

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
 19M  plan-1  C11  0.020
 19M  plan-1  C12  0.020
 19M  plan-1  C13  0.020
 19M  plan-1  C17  0.020
 19M  plan-1  C14  0.020
 19M  plan-1  C16  0.020
 19M  plan-1  C15  0.020
 19M  plan-1  H24  0.020
 19M  plan-1  H20  0.020
 19M  plan-1  H23  0.020
 19M  plan-1  H21  0.020
 19M  plan-1  H22  0.020
 19M  plan-2  C19  0.020
 19M  plan-2  C27  0.020
 19M  plan-2  O6   0.020
 19M  plan-2  O5   0.020
 19M  plan-2  H7   0.020
 19M  plan-3  C20  0.020
 19M  plan-3  C21  0.020
 19M  plan-3  C22  0.020
 19M  plan-3  C26  0.020
 19M  plan-3  C23  0.020
 19M  plan-3  C25  0.020
 19M  plan-3  C24  0.020
 19M  plan-3  H15  0.020
 19M  plan-3  H11  0.020
 19M  plan-3  H14  0.020
 19M  plan-3  H12  0.020
 19M  plan-3  H13  0.020
 19M  plan-4  C1   0.020
 19M  plan-4  N1   0.020
 19M  plan-4  O1   0.020
 19M  plan-4  C2   0.020
 19M  plan-4  N2   0.020
 19M  plan-4  C3   0.020
 19M  plan-4  N3   0.020
 19M  plan-4  C4   0.020
 19M  plan-4  N4   0.020
 19M  plan-4  C5   0.020
 19M  plan-4  N5   0.020
 19M  plan-4  C6   0.020
 19M  plan-4  C7   0.020
 19M  plan-4  H2   0.020
 19M  plan-4  H3   0.020
 19M  plan-4  H4   0.020
 19M  plan-4  H1   0.020
 19M  plan-5  O2   0.020
 19M  plan-5  C5   0.020
 19M  plan-5  C7   0.020
 19M  plan-5  N6   0.020
 19M  plan-5  C8   0.020
 19M  plan-5  H26  0.020
 19M  plan-6  C8   0.020
 19M  plan-6  C9   0.020
 19M  plan-6  O3   0.020
 19M  plan-6  N7   0.020
 19M  plan-6  C10  0.020
 19M  plan-6  H25  0.020
 19M  plan-7  C10  0.020
 19M  plan-7  C18  0.020
 19M  plan-7  O4   0.020
 19M  plan-7  N8   0.020
 19M  plan-7  C19  0.020
 19M  plan-7  H16  0.020

