# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 15:52:19 2021
#   Inital geometry file: a 175 line input string
#   Ligand name: Nalpha-[(2S)-2-{[(R)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]methyl}-4-methylpentanoyl]-L-tryptophanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](C[P](O)(=O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=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
 P52  P52  Nalpha-[(2S)-2-{[(R)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]methyl}-4-methylpentanoyl]-L-tryptophanamide  ligand  73  36  .  2021-08-19  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P52
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
 P52  O1   O  O     0  -0.720  16.6322  13.9496  59.2002
 P52  O2   O  OH1   0  -0.751  16.6841  12.5292  61.3895
 P52  C2   C  CR6   0   0.141  20.0727   8.4999  60.5868
 P52  C3   C  CR16  0  -0.318  19.8746   7.2610  59.9853
 P52  C4   C  CR16  0  -0.211  20.0213   6.0833  60.7065
 P52  C5   C  CR16  0  -0.257  20.3784   6.1263  62.0454
 P52  C6   C  CR16  0  -0.236  20.5850   7.3556  62.6574
 P52  N1   N  NH2   0  -0.784  19.4353  12.7056  59.6643
 P52  C7   C  CR16  0  -0.312  20.4330   8.5295  61.9339
 P52  C8   C  CH2   0  -0.445  18.5679  10.4772  60.2103
 P52  C9   C  CH1   0  -0.347  18.3465  11.7720  59.4355
 P52  C10  C  C     0   0.561  14.8466   9.5067  60.5715
 P52  C11  C  CH2   0  -0.776  15.3715  11.4935  59.1440
 P52  C12  C  CH1   0  -0.349  14.3852  10.9046  60.1776
 P52  N2   N  NH1   0  -0.639  14.6237   8.5614  59.6362
 P52  C13  C  CH2   0  -0.441  12.9286  10.9087  59.6818
 P52  C14  C  CH1   0  -0.230  12.1596  12.1970  59.9897
 P52  C15  C  CH3   0  -0.653  10.6978  12.0270  59.5876
 P52  C16  C  CH3   0  -0.670  12.7459  13.4462  59.3392
 P52  C17  C  CH1   0  -0.169  14.8674   7.1551  59.8235
 P52  N3   N  NR15  0  -0.689  17.3214   5.5676  63.3982
 P52  P1   P  P     0   1.259  16.7220  12.5672  59.7688
 P52  C18  C  C     0   0.511  13.8866   6.5701  60.8488
 P52  C19  C  CH2   0  -0.570  16.3762   6.8319  60.0637
 P52  C20  C  CR5   0   0.009  16.7507   6.0754  61.2929
 P52  C21  C  CR15  0  -0.046  16.9342   6.5682  62.5527
 P52  C22  C  CR56  0   0.028  17.0599   4.6802  61.3660
 P52  C23  C  CR56  0   0.364  17.4167   4.3988  62.7041
 P52  C24  C  CR16  0  -0.378  17.0842   3.6440  60.4259
 P52  C25  C  CR16  0  -0.308  17.7871   3.1219  63.1189
 P52  C26  C  CR16  0  -0.273  17.4507   2.3746  60.8329
 P52  C27  C  CR16  0  -0.289  17.7981   2.1169  62.1686
 P52  O4   O  O     0  -0.470  13.1377   7.2685  61.5087
 P52  N4   N  NH2   0  -0.798  13.8495   5.2272  60.8813
 P52  H1   H  HOH1  0   0.485  16.0673  13.1608  61.7815
 P52  H2   H  HCH2  0   0.246  20.7094  10.4574  59.9946
 P52  H3   H  HCH2  0   0.235  19.8601   9.5660  58.7480
 P52  H4   H  HCR6  0   0.235  19.5937   7.2164  58.9390
 P52  H5   H  HCR6  0   0.244  19.8404   5.1310  60.2247
 P52  H6   H  HCR6  0   0.241  20.4855   5.2094  62.6102
 P52  H7   H  HCR6  0   0.242  20.8648   7.4008  63.7026
 P52  H8   H  HNH2  0   0.357  19.2752  13.5699  59.1625
 P52  H9   H  HNH2  0   0.348  19.4914  12.9474  60.6465
 P52  H11  H  HCR6  0   0.236  20.6027   9.4832  62.4218
 P52  H12  H  HCH2  0   0.254  17.7353   9.7902  60.0440
 P52  H13  H  HCH2  0   0.239  18.5711  10.6861  61.2830
 P52  H14  H  HCH1  0   0.271  18.3242  11.5358  58.3642
 P52  H15  H  HCH2  0   0.296  15.8249  10.6957  58.5481
 P52  H16  H  HCH2  0   0.302  14.8385  12.1151  58.4239
 P52  H17  H  HCH1  0   0.262  14.4088  11.4883  61.0997
 P52  H18  H  HNH1  0   0.406  14.0692   8.8123  58.8341
 P52  H19  H  HCH2  0   0.226  12.8868  10.7068  58.6047
 P52  H20  H  HCH2  0   0.246  12.3912  10.0882  60.1668
 P52  H21  H  HCH1  0   0.222  12.1962  12.3383  61.0766
 P52  H22  H  HCH3  0   0.227  10.1134  12.9124  59.8423
 P52  H23  H  HCH3  0   0.215  10.6039  11.8665  58.5109
 P52  H24  H  HCH3  0   0.226  10.2433  11.1718  60.0909
 P52  H25  H  HCH3  0   0.235  12.1346  14.3189  59.5756
 P52  H26  H  HCH3  0   0.225  13.7589  13.6665  59.6775
 P52  H27  H  HCH3  0   0.216  12.7742  13.3501  58.2508
 P52  H28  H  HCH1  0   0.296  14.5911   6.6949  58.8723
 P52  H29  H  HNR5  0   0.400  17.5502   5.6938  64.3690
 P52  H30  H  HCH2  0   0.249  16.7391   6.2794  59.1952
 P52  H31  H  HCH2  0   0.287  16.9252   7.7714  60.0485
 P52  H32  H  HCR5  0   0.273  16.8231   7.5780  62.9094
 P52  H33  H  HCR6  0   0.240  16.8333   3.8317  59.3872
 P52  H34  H  HCR6  0   0.253  18.0598   2.9196  64.1473
 P52  H35  H  HCR6  0   0.242  17.4733   1.5663  60.1133
 P52  H36  H  HCR6  0   0.244  18.0815   1.1139  62.4605
 P52  H37  H  HNH2  0   0.397  13.3113   4.7660  61.5971
 P52  H38  H  HNH2  0   0.407  14.5581   4.6691  60.4368
 P52  C1   C  CH2   0  -0.494  19.8731   9.7777  59.8206
 P52  O3   O  O     0  -0.473  15.4192   9.2854  61.6250

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
 P52  N4   C18  single    1.344  0.020  1.344
 P52  C17  C18  single    1.535  0.020  1.535
 P52  C17  N2   single    1.439  0.020  1.439
 P52  C17  C19  single    1.562  0.020  1.562
 P52  C18  O4   double    1.218  0.020  1.218
 P52  C1   C2   single    1.503  0.020  1.503
 P52  C1   C8   single    1.531  0.020  1.531
 P52  N2   C10  single    1.348  0.020  1.348
 P52  C7   C2   aromatic  1.395  0.020  1.395
 P52  C7   C6   aromatic  1.387  0.020  1.387
 P52  C2   C3   aromatic  1.391  0.020  1.391
 P52  C13  C12  single    1.539  0.020  1.539
 P52  C13  C14  single    1.532  0.020  1.532
 P52  C11  C12  single    1.545  0.020  1.545
 P52  C11  P1   single    1.835  0.020  1.835
 P52  C15  C14  single    1.526  0.020  1.526
 P52  C6   C5   aromatic  1.389  0.020  1.389
 P52  C19  C20  single    1.491  0.020  1.491
 P52  C3   C4   aromatic  1.389  0.020  1.389
 P52  C5   C4   aromatic  1.386  0.020  1.386
 P52  C10  C12  single    1.524  0.020  1.524
 P52  C10  O3   double    1.219  0.020  1.219
 P52  C14  C16  single    1.526  0.020  1.526
 P52  C9   C8   single    1.525  0.020  1.525
 P52  C9   P1   single    1.839  0.020  1.839
 P52  C9   N1   single    1.452  0.020  1.452
 P52  O1   P1   double    1.497  0.020  1.497
 P52  P1   O2   single    1.622  0.020  1.622
 P52  C20  C22  aromatic  1.431  0.020  1.431
 P52  C20  C21  aromatic  1.365  0.020  1.365
 P52  C24  C22  aromatic  1.399  0.020  1.399
 P52  C24  C26  aromatic  1.383  0.020  1.383
 P52  C22  C23  aromatic  1.413  0.020  1.413
 P52  C21  N3   aromatic  1.366  0.020  1.366
 P52  C26  C27  aromatic  1.404  0.020  1.404
 P52  C23  N3   aromatic  1.363  0.020  1.363
 P52  C23  C25  aromatic  1.393  0.020  1.393
 P52  C27  C25  aromatic  1.383  0.020  1.383
 P52  O2   H1   single    0.850  0.020  0.980
 P52  C1   H2   single    0.970  0.020  1.090
 P52  C1   H3   single    0.970  0.020  1.090
 P52  C3   H4   single    0.930  0.020  1.080
 P52  C4   H5   single    0.930  0.020  1.080
 P52  C5   H6   single    0.930  0.020  1.080
 P52  C6   H7   single    0.930  0.020  1.080
 P52  N1   H8   single    0.890  0.020  1.040
 P52  N1   H9   single    0.890  0.020  1.040
 P52  C7   H11  single    0.930  0.020  1.080
 P52  C8   H12  single    0.970  0.020  1.090
 P52  C8   H13  single    0.970  0.020  1.090
 P52  C9   H14  single    0.970  0.020  1.090
 P52  C11  H15  single    0.970  0.020  1.090
 P52  C11  H16  single    0.970  0.020  1.090
 P52  C12  H17  single    0.970  0.020  1.090
 P52  N2   H18  single    0.860  0.020  1.020
 P52  C13  H19  single    0.970  0.020  1.090
 P52  C13  H20  single    0.970  0.020  1.090
 P52  C14  H21  single    0.970  0.020  1.090
 P52  C15  H22  single    0.970  0.020  1.090
 P52  C15  H23  single    0.970  0.020  1.090
 P52  C15  H24  single    0.970  0.020  1.090
 P52  C16  H25  single    0.970  0.020  1.090
 P52  C16  H26  single    0.970  0.020  1.090
 P52  C16  H27  single    0.970  0.020  1.090
 P52  C17  H28  single    0.970  0.020  1.090
 P52  N3   H29  single    0.860  0.020  1.020
 P52  C19  H30  single    0.970  0.020  1.090
 P52  C19  H31  single    0.970  0.020  1.090
 P52  C21  H32  single    0.930  0.020  1.080
 P52  C24  H33  single    0.930  0.020  1.080
 P52  C25  H34  single    0.930  0.020  1.080
 P52  C26  H35  single    0.930  0.020  1.080
 P52  C27  H36  single    0.930  0.020  1.080
 P52  N4   H37  single    0.890  0.020  1.040
 P52  N4   H38  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
 P52  H1   O2   P1   113.91  3.000
 P52  C7   C2   C3   118.24  3.000
 P52  C3   C2   C1   121.17  3.000
 P52  C7   C2   C1   120.57  3.000
 P52  H4   C3   C4   119.58  3.000
 P52  H4   C3   C2   119.38  3.000
 P52  C4   C3   C2   121.03  3.000
 P52  H5   C4   C5   120.02  3.000
 P52  H5   C4   C3   119.81  3.000
 P52  C5   C4   C3   120.16  3.000
 P52  H6   C5   C6   120.35  3.000
 P52  H6   C5   C4   120.22  3.000
 P52  C6   C5   C4   119.43  3.000
 P52  H7   C6   C7   119.76  3.000
 P52  H7   C6   C5   120.05  3.000
 P52  C7   C6   C5   120.19  3.000
 P52  H9   N1   H8   106.59  3.000
 P52  H9   N1   C9   110.34  3.000
 P52  H8   N1   C9   110.62  3.000
 P52  H11  C7   C6   119.49  3.000
 P52  H11  C7   C2   119.57  3.000
 P52  C6   C7   C2   120.94  3.000
 P52  H13  C8   H12  105.78  3.000
 P52  H13  C8   C9   109.68  3.000
 P52  H12  C8   C9   110.25  3.000
 P52  H13  C8   C1   109.55  3.000
 P52  H12  C8   C1   108.89  3.000
 P52  C9   C8   C1   112.48  3.000
 P52  H14  C9   P1   104.60  3.000
 P52  H14  C9   C8   108.43  3.000
 P52  P1   C9   C8   113.78  3.000
 P52  H14  C9   N1   107.90  3.000
 P52  P1   C9   N1   110.84  3.000
 P52  C8   C9   N1   110.91  3.000
 P52  N2   C10  C12  114.44  3.000
 P52  C12  C10  O3   122.14  3.000
 P52  N2   C10  O3   123.35  3.000
 P52  H16  C11  H15  104.98  3.000
 P52  H16  C11  P1   104.54  3.000
 P52  H15  C11  P1   107.89  3.000
 P52  H16  C11  C12  110.30  3.000
 P52  H15  C11  C12  110.54  3.000
 P52  P1   C11  C12  117.71  3.000
 P52  H17  C12  C13  106.94  3.000
 P52  H17  C12  C11  110.33  3.000
 P52  C13  C12  C11  112.81  3.000
 P52  H17  C12  C10  105.40  3.000
 P52  C11  C12  C10  109.22  3.000
 P52  C13  C12  C10  111.87  3.000
 P52  H18  N2   C17  116.12  3.000
 P52  H18  N2   C10  117.97  3.000
 P52  C17  N2   C10  124.52  3.000
 P52  H20  C13  H19  106.17  3.000
 P52  H20  C13  C14  107.16  3.000
 P52  H19  C13  C14  109.46  3.000
 P52  H20  C13  C12  108.66  3.000
 P52  H19  C13  C12  110.62  3.000
 P52  C14  C13  C12  114.38  3.000
 P52  H21  C14  C16  107.71  3.000
 P52  H21  C14  C15  107.91  3.000
 P52  C16  C14  C15  110.31  3.000
 P52  H21  C14  C13  106.91  3.000
 P52  C16  C14  C13  114.21  3.000
 P52  C15  C14  C13  109.54  3.000
 P52  H24  C15  H23  107.67  3.000
 P52  H24  C15  H22  107.76  3.000
 P52  H23  C15  H22  107.66  3.000
 P52  H24  C15  C14  111.39  3.000
 P52  H23  C15  C14  111.00  3.000
 P52  H22  C15  C14  111.18  3.000
 P52  H27  C16  H26  107.62  3.000
 P52  H27  C16  H25  107.49  3.000
 P52  H26  C16  H25  106.96  3.000
 P52  H27  C16  C14  111.25  3.000
 P52  H26  C16  C14  112.96  3.000
 P52  H25  C16  C14  110.31  3.000
 P52  H28  C17  C19  106.93  3.000
 P52  H28  C17  C18  105.04  3.000
 P52  C19  C17  C18  115.84  3.000
 P52  H28  C17  N2   104.81  3.000
 P52  C19  C17  N2   112.69  3.000
 P52  C18  C17  N2   110.55  3.000
 P52  H29  N3   C23  125.70  3.000
 P52  H29  N3   C21  124.77  3.000
 P52  C23  N3   C21  109.44  3.000
 P52  C11  P1   C9   109.60  3.000
 P52  C9   P1   O2   101.05  3.000
 P52  C11  P1   O2   108.02  3.000
 P52  O2   P1   O1   113.56  3.000
 P52  C9   P1   O1   112.54  3.000
 P52  C11  P1   O1   111.52  3.000
 P52  N4   C18  O4   122.87  3.000
 P52  O4   C18  C17  122.43  3.000
 P52  N4   C18  C17  114.50  3.000
 P52  H31  C19  H30  104.96  3.000
 P52  H31  C19  C20  108.83  3.000
 P52  H30  C19  C20  108.40  3.000
 P52  H31  C19  C17  107.85  3.000
 P52  H30  C19  C17  107.67  3.000
 P52  C20  C19  C17  118.32  3.000
 P52  C22  C20  C21  106.01  3.000
 P52  C21  C20  C19  127.68  3.000
 P52  C22  C20  C19  126.23  3.000
 P52  H32  C21  C20  129.08  3.000
 P52  H32  C21  N3   120.75  3.000
 P52  C20  C21  N3   110.17  3.000
 P52  C24  C22  C23  118.97  3.000
 P52  C23  C22  C20  107.28  3.000
 P52  C24  C22  C20  133.75  3.000
 P52  C25  C23  C22  122.12  3.000
 P52  C25  C23  N3   130.78  3.000
 P52  C22  C23  N3   107.09  3.000
 P52  H33  C24  C26  120.13  3.000
 P52  H33  C24  C22  120.74  3.000
 P52  C26  C24  C22  119.13  3.000
 P52  H34  C25  C27  120.98  3.000
 P52  H34  C25  C23  121.40  3.000
 P52  C27  C25  C23  117.62  3.000
 P52  H35  C26  C27  119.36  3.000
 P52  H35  C26  C24  119.70  3.000
 P52  C27  C26  C24  120.94  3.000
 P52  H36  C27  C26  119.43  3.000
 P52  H36  C27  C25  119.34  3.000
 P52  C26  C27  C25  121.22  3.000
 P52  H38  N4   H37  115.88  3.000
 P52  H38  N4   C18  121.63  3.000
 P52  H37  N4   C18  119.31  3.000
 P52  H3   C1   H2   106.62  3.000
 P52  H3   C1   C8   109.15  3.000
 P52  H2   C1   C8   109.15  3.000
 P52  H3   C1   C2   109.70  3.000
 P52  H2   C1   C2   110.26  3.000
 P52  C8   C1   C2   111.82  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
 P52  CONST_01  C5   C6   C7   C2      0.00   0.0  0
 P52  CONST_02  C5   C4   C3   C2      0.00   0.0  0
 P52  CONST_03  C6   C7   C2   C3      0.00   0.0  0
 P52  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 P52  CONST_05  C7   C2   C3   C4      0.00   0.0  0
 P52  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 P52  CONST_07  C22  C20  C21  N3      0.00   0.0  0
 P52  CONST_08  C20  C22  C23  N3      0.00   0.0  0
 P52  CONST_09  C24  C22  C23  N3    180.00   0.0  0
 P52  CONST_10  C27  C25  C23  N3    180.00   0.0  0
 P52  CONST_11  C26  C24  C22  C20   180.00   0.0  0
 P52  CONST_12  C25  C23  C22  C20   180.00   0.0  0
 P52  CONST_13  C23  N3   C21  C20     0.00   0.0  0
 P52  CONST_14  C24  C22  C20  C21   180.00   0.0  0
 P52  CONST_15  C23  C22  C20  C21     0.00   0.0  0
 P52  CONST_16  C22  C23  N3   C21     0.00   0.0  0
 P52  CONST_17  C25  C23  N3   C21   180.00   0.0  0
 P52  CONST_18  C27  C26  C24  C22     0.00   0.0  0
 P52  CONST_19  C27  C25  C23  C22     0.00   0.0  0
 P52  CONST_20  C26  C24  C22  C23     0.00   0.0  0
 P52  CONST_21  C26  C27  C25  C23     0.00   0.0  0
 P52  CONST_22  C25  C23  C22  C24     0.00   0.0  0
 P52  CONST_23  C25  C27  C26  C24     0.00   0.0  0
 P52  CONST_24  C6   C7   C2   C1    180.00   0.0  0
 P52  CONST_25  C4   C3   C2   C1    180.00   0.0  0
 P52  CONST_26  C19  C20  C21  N3    180.00   0.0  0
 P52  CONST_27  C24  C22  C20  C19     0.00   0.0  0
 P52  CONST_28  C23  C22  C20  C19   180.00   0.0  0
 P52  CONST_29  H7   C6   C7   C2    180.00   0.0  0
 P52  CONST_30  H5   C4   C3   C2    180.00   0.0  0
 P52  CONST_31  H11  C7   C2   C3    180.00   0.0  0
 P52  CONST_32  H6   C5   C4   C3    180.00   0.0  0
 P52  CONST_33  H4   C3   C4   C5    180.00   0.0  0
 P52  CONST_34  H34  C25  C23  N3      0.00   0.0  0
 P52  CONST_35  H33  C24  C22  C20     0.00   0.0  0
 P52  CONST_36  H29  N3   C21  C20   180.00   0.0  0
 P52  CONST_37  H32  C21  C20  C22   180.00   0.0  0
 P52  CONST_38  H35  C26  C24  C22   180.00   0.0  0
 P52  CONST_39  H36  C27  C25  C23   180.00   0.0  0
 P52  CONST_40  C17  N2   C10  O3      0.00   0.0  0
 P52  CONST_41  C17  N2   C10  C12   180.00   0.0  0
 P52  CONST_42  H18  N2   C10  O3    180.00   0.0  0
 P52  CONST_43  H37  N4   C18  C17   180.00   0.0  0
 P52  CONST_44  H38  N4   C18  C17     0.00   0.0  0
 P52  Var_01    C8   C1   C2   C3    104.81  30.0  2
 P52  Var_02    C22  C20  C19  C17   101.21  30.0  2
 P52  Var_03    C9   C8   C1   C2   -179.67  30.0  3
 P52  Var_04    C12  C11  P1   O1   -118.82  30.0  2
 P52  Var_05    C15  C14  C13  C12  -173.99  30.0  3
 P52  Var_06    H22  C15  C14  C13   177.11  30.0  3
 P52  Var_07    H25  C16  C14  C13   178.35  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
 P52  chir_01  C9   C8   P1   N1   negativ
 P52  chir_02  C12  C13  C11  C10  positiv
 P52  chir_03  C17  N2   C19  C18  negativ
 P52  chir_04  P1   C9   O1   O2   both

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
 P52  plan-1  C2   0.020
 P52  plan-1  C3   0.020
 P52  plan-1  C4   0.020
 P52  plan-1  C5   0.020
 P52  plan-1  C6   0.020
 P52  plan-1  C7   0.020
 P52  plan-1  H4   0.020
 P52  plan-1  H5   0.020
 P52  plan-1  H6   0.020
 P52  plan-1  H7   0.020
 P52  plan-1  H11  0.020
 P52  plan-1  C1   0.020
 P52  plan-2  N3   0.020
 P52  plan-2  C19  0.020
 P52  plan-2  C20  0.020
 P52  plan-2  C21  0.020
 P52  plan-2  C22  0.020
 P52  plan-2  C23  0.020
 P52  plan-2  C24  0.020
 P52  plan-2  C25  0.020
 P52  plan-2  C26  0.020
 P52  plan-2  C27  0.020
 P52  plan-2  H29  0.020
 P52  plan-2  H32  0.020
 P52  plan-2  H33  0.020
 P52  plan-2  H34  0.020
 P52  plan-2  H35  0.020
 P52  plan-2  H36  0.020
 P52  plan-3  C10  0.020
 P52  plan-3  C12  0.020
 P52  plan-3  N2   0.020
 P52  plan-3  C17  0.020
 P52  plan-3  H18  0.020
 P52  plan-3  O3   0.020
 P52  plan-4  C17  0.020
 P52  plan-4  C18  0.020
 P52  plan-4  O4   0.020
 P52  plan-4  N4   0.020
 P52  plan-4  H37  0.020
 P52  plan-4  H38  0.020

