# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 16 17:18:44 2020
#   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  72  36  .  2021-08-19  2021-08-19  
;
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  -0.811   2.5570   2.1873   0.9331
 P52  O2   O  OP    -1  -0.806   1.7179  -0.1748   0.1631
 P52  C2   C  CR6    0   0.144   6.1104  -0.7058  -0.8829
 P52  C3   C  CR16   0  -0.317   6.5695  -0.7808   0.4309
 P52  C4   C  CR16   0  -0.240   7.9084  -1.0229   0.7097
 P52  C5   C  CR16   0  -0.276   8.8160  -1.1950  -0.3275
 P52  C6   C  CR16   0  -0.240   8.3722  -1.1234  -1.6420
 P52  N1   N  NH2    0  -0.805   2.9857   2.8879  -2.1414
 P52  C7   C  CR16   0  -0.313   7.0322  -0.8803  -1.9139
 P52  C8   C  CH2    0  -0.417   4.4455   1.1000  -1.3830
 P52  C9   C  CH1    0  -0.329   2.9963   1.5056  -1.6527
 P52  C10  C  C      0   0.581  -2.1026   1.3125  -0.8862
 P52  C11  C  CH2    0  -0.727   0.3220   1.9934  -0.7221
 P52  C12  C  CH1    0  -0.393  -0.9084   1.4890   0.0378
 P52  N2   N  NH1    0  -0.647  -3.0007   0.4033  -0.4626
 P52  C13  C  CH2    0  -0.396  -1.3655   2.4270   1.1707
 P52  C14  C  CH1    0  -0.245  -0.4254   2.5459   2.3700
 P52  C15  C  CH3    0  -0.651  -1.0038   3.5474   3.3653
 P52  C16  C  CH3    0  -0.674  -0.1817   1.1984   3.0407
 P52  C17  C  CH1    0  -0.142  -4.2754   0.2271  -1.1008
 P52  N3   N  NR15   0  -0.685  -3.7527  -4.1785  -0.5053
 P52  P1   P  P      0   1.203   1.9392   1.3003  -0.1347
 P52  C18  C  C      0   0.506  -5.0257   1.5585  -1.1783
 P52  C19  C  CH2    0  -0.585  -5.1354  -0.7644  -0.2996
 P52  C20  C  CR5    0   0.011  -4.4827  -2.0960  -0.1191
 P52  C21  C  CR15   0  -0.071  -4.5096  -3.1506  -0.9887
 P52  C22  C  CR56   0   0.014  -3.6546  -2.5074   0.9768
 P52  C23  C  CR56   0   0.360  -3.2131  -3.8196   0.6942
 P52  C24  C  CR16   0  -0.391  -3.2458  -1.8957   2.1694
 P52  C25  C  CR16   0  -0.304  -2.3772  -4.5230   1.5597
 P52  C26  C  CR16   0  -0.263  -2.4123  -2.5869   3.0264
 P52  C27  C  CR16   0  -0.283  -1.9822  -3.8891   2.7221
 P52  O4   O  O      0  -0.483  -5.0040   2.3578  -0.2574
 P52  N4   N  NH2    0  -0.802  -5.7596   1.7164  -2.2871
 P52  H2   H  HCH2   0   0.227   4.3468  -0.9364  -2.0704
 P52  H3   H  HCH2   0   0.252   4.0413  -0.7542  -0.3555
 P52  H4   H  HCR6   0   0.243   5.8677  -0.6513   1.2472
 P52  H5   H  HCR6   0   0.250   8.2418  -1.0815   1.7383
 P52  H6   H  HCR6   0   0.251   9.8599  -1.3852  -0.1134
 P52  H7   H  HCR6   0   0.250   9.0708  -1.2594  -2.4580
 P52  H8   H  HNH2   0   0.350   2.0525   3.1423  -2.4417
 P52  H9   H  HNH2   0   0.332   3.1981   3.5083  -1.3671
 P52  H11  H  HCR6   0   0.242   6.6953  -0.8277  -2.9432
 P52  H12  H  HCH2   0   0.217   4.8112   1.6470  -0.5080
 P52  H13  H  HCH2   0   0.222   5.0529   1.4348  -2.2303
 P52  H14  H  HCH1   0   0.221   2.5970   0.8701  -2.4523
 P52  H15  H  HCH2   0   0.244   0.2358   1.6985  -1.7725
 P52  H16  H  HCH2   0   0.239   0.3530   3.0856  -0.7173
 P52  H17  H  HCH1   0   0.257  -0.6803   0.5056   0.4642
 P52  H18  H  HNH1   0   0.396  -2.8085  -0.0972   0.3894
 P52  H19  H  HCH2   0   0.225  -1.5296   3.4227   0.7436
 P52  H20  H  HCH2   0   0.216  -2.3432   2.0950   1.5407
 P52  H21  H  HCH1   0   0.235   0.5410   2.9195   2.0238
 P52  H22  H  HCH3   0   0.208  -1.9687   3.2076   3.7519
 P52  H23  H  HCH3   0   0.222  -0.3385   3.6859   4.2194
 P52  H24  H  HCH3   0   0.220  -1.1602   4.5250   2.9044
 P52  H25  H  HCH3   0   0.219   0.4389   1.3163   3.9314
 P52  H26  H  HCH3   0   0.202  -1.1217   0.7364   3.3567
 P52  H27  H  HCH3   0   0.235   0.3325   0.5030   2.3773
 P52  H28  H  HCH1   0   0.271  -4.1351  -0.1785  -2.1090
 P52  H29  H  HNR5   0   0.410  -3.6348  -5.0689  -0.9589
 P52  H30  H  HCH2   0   0.263  -5.3677  -0.3242   0.6748
 P52  H31  H  HCH2   0   0.276  -6.0877  -0.8798  -0.8204
 P52  H32  H  HCR5   0   0.284  -5.0243  -3.2444  -1.9323
 P52  H33  H  HCR6   0   0.244  -3.5854  -0.8982   2.4263
 P52  H34  H  HCR6   0   0.261  -2.0470  -5.5280   1.3293
 P52  H35  H  HCR6   0   0.248  -2.0851  -2.1222   3.9474
 P52  H36  H  HCR6   0   0.251  -1.3302  -4.4072   3.4132
 P52  H37  H  HNH2   0   0.407  -5.7081   1.0691  -3.0543
 P52  H38  H  HNH2   0   0.402  -6.3314   2.5360  -2.4115
 P52  O3   O  O      0  -0.491  -2.2800   1.9548  -1.9117
 P52  C1   C  CH2    0  -0.525   4.6684  -0.3993  -1.1730

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    1.339  0.020  1.339
 P52  C17  C18  single    1.530  0.020  1.530
 P52  C17  N2   single    1.436  0.020  1.436
 P52  C17  C19  single    1.538  0.020  1.538
 P52  C18  O4   double    1.220  0.020  1.220
 P52  C1   C2   single    1.503  0.020  1.503
 P52  C1   C8   single    1.530  0.020  1.530
 P52  N2   C10  single    1.346  0.020  1.346
 P52  C7   C2   aromatic  1.394  0.020  1.394
 P52  C7   C6   aromatic  1.389  0.020  1.389
 P52  C2   C3   aromatic  1.394  0.020  1.394
 P52  C13  C12  single    1.540  0.020  1.540
 P52  C13  C14  single    1.529  0.020  1.529
 P52  C11  C12  single    1.532  0.020  1.532
 P52  C11  P1   single    1.855  0.020  1.855
 P52  C15  C14  single    1.526  0.020  1.526
 P52  C6   C5   aromatic  1.389  0.020  1.389
 P52  C19  C20  single    1.494  0.020  1.494
 P52  C3   C4   aromatic  1.389  0.020  1.389
 P52  C5   C4   aromatic  1.389  0.020  1.389
 P52  C10  C12  single    1.520  0.020  1.520
 P52  C10  O3   double    1.223  0.020  1.223
 P52  C14  C16  single    1.525  0.020  1.525
 P52  C9   C8   single    1.529  0.020  1.529
 P52  C9   P1   single    1.861  0.020  1.861
 P52  C9   N1   single    1.466  0.020  1.466
 P52  O1   P1   deloc     1.519  0.020  1.519
 P52  P1   O2   deloc     1.521  0.020  1.521
 P52  C20  C22  aromatic  1.434  0.020  1.434
 P52  C20  C21  aromatic  1.367  0.020  1.367
 P52  C24  C22  aromatic  1.401  0.020  1.401
 P52  C24  C26  aromatic  1.381  0.020  1.381
 P52  C22  C23  aromatic  1.413  0.020  1.413
 P52  C21  N3   aromatic  1.365  0.020  1.365
 P52  C26  C27  aromatic  1.405  0.020  1.405
 P52  C23  N3   aromatic  1.363  0.020  1.363
 P52  C23  C25  aromatic  1.394  0.020  1.394
 P52  C27  C25  aromatic  1.382  0.020  1.382
 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    0.860  0.020  1.020
 P52  N4   H38  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
 P52  C7   C2   C3   118.21  3.000
 P52  C3   C2   C1   120.61  3.000
 P52  C7   C2   C1   121.16  3.000
 P52  H4   C3   C4   119.59  3.000
 P52  H4   C3   C2   119.34  3.000
 P52  C4   C3   C2   121.07  3.000
 P52  H5   C4   C5   120.09  3.000
 P52  H5   C4   C3   119.80  3.000
 P52  C5   C4   C3   120.11  3.000
 P52  H6   C5   C6   120.28  3.000
 P52  H6   C5   C4   120.28  3.000
 P52  C6   C5   C4   119.44  3.000
 P52  H7   C6   C7   119.80  3.000
 P52  H7   C6   C5   120.03  3.000
 P52  C7   C6   C5   120.16  3.000
 P52  H9   N1   H8   105.41  3.000
 P52  H9   N1   C9   108.70  3.000
 P52  H8   N1   C9   110.02  3.000
 P52  H11  C7   C6   119.61  3.000
 P52  H11  C7   C2   119.38  3.000
 P52  C6   C7   C2   121.01  3.000
 P52  H13  C8   H12  106.28  3.000
 P52  H13  C8   C9   107.95  3.000
 P52  H12  C8   C9   108.97  3.000
 P52  H13  C8   C1   108.96  3.000
 P52  H12  C8   C1   109.34  3.000
 P52  C9   C8   C1   114.97  3.000
 P52  H14  C9   P1   108.90  3.000
 P52  H14  C9   C8   108.67  3.000
 P52  P1   C9   C8   111.42  3.000
 P52  H14  C9   N1   107.50  3.000
 P52  P1   C9   N1   111.82  3.000
 P52  C8   C9   N1   108.41  3.000
 P52  N2   C10  C12  114.27  3.000
 P52  C12  C10  O3   124.24  3.000
 P52  N2   C10  O3   121.46  3.000
 P52  H16  C11  H15  106.01  3.000
 P52  H16  C11  P1   110.32  3.000
 P52  H15  C11  P1   105.78  3.000
 P52  H16  C11  C12  110.48  3.000
 P52  H15  C11  C12  108.92  3.000
 P52  P1   C11  C12  114.85  3.000
 P52  H17  C12  C13  108.79  3.000
 P52  H17  C12  C11  108.74  3.000
 P52  C13  C12  C11  113.75  3.000
 P52  H17  C12  C10  107.21  3.000
 P52  C11  C12  C10  111.57  3.000
 P52  C13  C12  C10  106.54  3.000
 P52  H18  N2   C17  118.98  3.000
 P52  H18  N2   C10  118.34  3.000
 P52  C17  N2   C10  122.34  3.000
 P52  H20  C13  H19  105.84  3.000
 P52  H20  C13  C14  107.88  3.000
 P52  H19  C13  C14  109.10  3.000
 P52  H20  C13  C12  109.17  3.000
 P52  H19  C13  C12  108.13  3.000
 P52  C14  C13  C12  116.23  3.000
 P52  H21  C14  C16  107.47  3.000
 P52  H21  C14  C15  108.52  3.000
 P52  C16  C14  C15  110.72  3.000
 P52  H21  C14  C13  108.79  3.000
 P52  C16  C14  C13  112.00  3.000
 P52  C15  C14  C13  109.25  3.000
 P52  H24  C15  H23  107.70  3.000
 P52  H24  C15  H22  107.52  3.000
 P52  H23  C15  H22  107.49  3.000
 P52  H24  C15  C14  111.51  3.000
 P52  H23  C15  C14  111.26  3.000
 P52  H22  C15  C14  111.16  3.000
 P52  H27  C16  H26  108.16  3.000
 P52  H27  C16  H25  107.29  3.000
 P52  H26  C16  H25  107.35  3.000
 P52  H27  C16  C14  111.81  3.000
 P52  H26  C16  C14  111.28  3.000
 P52  H25  C16  C14  110.74  3.000
 P52  H28  C17  C19  108.20  3.000
 P52  H28  C17  C18  109.77  3.000
 P52  C19  C17  C18  108.25  3.000
 P52  H28  C17  N2   109.91  3.000
 P52  C19  C17  N2   110.11  3.000
 P52  C18  C17  N2   110.54  3.000
 P52  H29  N3   C23  125.67  3.000
 P52  H29  N3   C21  124.87  3.000
 P52  C23  N3   C21  109.44  3.000
 P52  C11  P1   C9   101.29  3.000
 P52  C9   P1   O2   110.44  3.000
 P52  C11  P1   O2   107.31  3.000
 P52  O2   P1   O1   119.19  3.000
 P52  C9   P1   O1   106.13  3.000
 P52  C11  P1   O1   111.04  3.000
 P52  N4   C18  O4   123.90  3.000
 P52  O4   C18  C17  121.55  3.000
 P52  N4   C18  C17  114.41  3.000
 P52  H31  C19  H30  106.39  3.000
 P52  H31  C19  C20  110.16  3.000
 P52  H30  C19  C20  110.11  3.000
 P52  H31  C19  C17  107.91  3.000
 P52  H30  C19  C17  108.86  3.000
 P52  C20  C19  C17  113.16  3.000
 P52  C22  C20  C21  106.03  3.000
 P52  C21  C20  C19  127.02  3.000
 P52  C22  C20  C19  126.90  3.000
 P52  H32  C21  C20  129.25  3.000
 P52  H32  C21  N3   120.58  3.000
 P52  C20  C21  N3   110.17  3.000
 P52  C24  C22  C23  118.97  3.000
 P52  C23  C22  C20  107.10  3.000
 P52  C24  C22  C20  133.93  3.000
 P52  C25  C23  C22  122.13  3.000
 P52  C25  C23  N3   130.60  3.000
 P52  C22  C23  N3   107.26  3.000
 P52  H33  C24  C26  120.15  3.000
 P52  H33  C24  C22  120.78  3.000
 P52  C26  C24  C22  119.07  3.000
 P52  H34  C25  C27  121.18  3.000
 P52  H34  C25  C23  121.28  3.000
 P52  C27  C25  C23  117.54  3.000
 P52  H35  C26  C27  119.33  3.000
 P52  H35  C26  C24  119.72  3.000
 P52  C27  C26  C24  120.95  3.000
 P52  H36  C27  C26  119.33  3.000
 P52  H36  C27  C25  119.33  3.000
 P52  C26  C27  C25  121.33  3.000
 P52  H38  N4   H37  117.32  3.000
 P52  H38  N4   C18  120.62  3.000
 P52  H37  N4   C18  121.88  3.000
 P52  H3   C1   H2   106.63  3.000
 P52  H3   C1   C8   109.77  3.000
 P52  H2   C1   C8   109.01  3.000
 P52  H3   C1   C2   109.93  3.000
 P52  H2   C1   C2   109.90  3.000
 P52  C8   C1   C2   111.48  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     0.00   0.0  0
 P52  CONST_44  H38  N4   C18  C17   180.00   0.0  0
 P52  Var_01    C8   C1   C2   C3     93.12  30.0  3
 P52  Var_02    C22  C20  C19  C17    91.88  30.0  2
 P52  Var_03    C9   C8   C1   C2   -178.67  30.0  3
 P52  Var_04    C12  C11  P1   O1    -91.31  30.0  1
 P52  Var_05    C15  C14  C13  C12   177.90  30.0  3
 P52  Var_06    H22  C15  C14  C13    62.36  30.0  3
 P52  Var_07    H25  C16  C14  C13  -176.32  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

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

