# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 22 09:16:17 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: 1-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]-L-prolyl-L-prolyl-L-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)[C@@H](O)[C@H](N)Cc3ccccc3)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
 ATN  ATN  1-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]-L-prolyl-L-prolyl-L-alaninamide  peptide  66  33  .  2022-03-11  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ATN
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
 ATN  CA    C  CH1   0  -0.113  -3.3503   0.5739  -0.5164
 ATN  C1    C  CH1   0  -0.071  -3.2913   2.1128  -0.3898
 ATN  N     N  NH2   0  -0.787  -3.0016   0.1994  -1.8721
 ATN  O1    O  OH1   0  -0.665  -4.0082   2.7411  -1.4132
 ATN  C     C  C     0   0.526  -1.8355   2.5619  -0.4165
 ATN  CB    C  CH2   0  -0.540  -4.7189   0.0565  -0.0368
 ATN  CG    C  CR6   0   0.148  -4.8002  -1.4410  -0.0909
 ATN  CD1   C  CR16  0  -0.306  -4.2628  -2.2113   0.9397
 ATN  CE1   C  CR16  0  -0.240  -4.2825  -3.5977   0.8817
 ATN  CZ    C  CR16  0  -0.273  -4.8417  -4.2413  -0.2158
 ATN  CE2   C  CR16  0  -0.240  -5.3808  -3.4865  -1.2485
 ATN  CD2   C  CR16  0  -0.325  -5.3577  -2.0987  -1.1849
 ATN  O     O  O     0  -0.498  -1.3303   2.9696  -1.4552
 ATN  N1    N  NT    0  -0.460  -1.1443   2.4674   0.7274
 ATN  CA1   C  CH1   0  -0.224   0.2771   2.7348   0.7402
 ATN  C2    C  C     0   0.584   1.0254   1.6140   0.0278
 ATN  O2    O  O     0  -0.482   0.5345   0.5035  -0.1082
 ATN  CB1   C  CH2   0  -0.476   0.6277   2.7399   2.2369
 ATN  CG1   C  CH2   0  -0.473  -0.3982   1.7896   2.8431
 ATN  CD    C  CH2   0  -0.277  -1.6585   2.0564   2.0311
 ATN  N2    N  NT    0  -0.467   2.2689   1.8987  -0.3905
 ATN  CA2   C  CH1   0  -0.217   3.1082   0.8352  -0.8990
 ATN  C3    C  C     0   0.587   3.3844  -0.1816   0.2058
 ATN  O3    O  O     0  -0.487   3.4857   0.1529   1.3755
 ATN  CB2   C  CH2   0  -0.471   4.3901   1.5674  -1.3172
 ATN  CG2   C  CH2   0  -0.473   4.4513   2.7573  -0.3658
 ATN  CD3   C  CH2   0  -0.280   2.9890   3.1585  -0.2133
 ATN  N3    N  NH1   0  -0.642   3.5679  -1.4368  -0.2277
 ATN  CA3   C  CH1   0  -0.197   3.8446  -2.5394   0.6586
 ATN  C4    C  C     0   0.520   4.5792  -3.6187  -0.1293
 ATN  O4    O  O     0  -0.486   4.4248  -3.7419  -1.3358
 ATN  CB3   C  CH3   0  -0.650   2.5633  -3.1249   1.2578
 ATN  N4    N  NH2   0  -0.797   5.3460  -4.4261   0.6088
 ATN  HA    H  HCH1  0   0.252  -2.5812   0.1449   0.1336
 ATN  HC1   H  HCH1  0   0.260  -3.7562   2.4123   0.5550
 ATN  HN1   H  HNH2  0   0.355  -2.7557  -0.7806  -1.9066
 ATN  HN2   H  HNH2  0   0.340  -3.8000   0.3094  -2.4860
 ATN  HO1   H  HOH1  0   0.442  -3.4362   2.7486  -2.1917
 ATN  HB1   H  HCH2  0   0.251  -5.5053   0.5028  -0.6523
 ATN  HB2   H  HCH2  0   0.245  -4.8887   0.3973   0.9888
 ATN  HD1   H  HCR6  0   0.244  -3.8263  -1.7187   1.8013
 ATN  HE1   H  HCR6  0   0.253  -3.8627  -4.1756   1.6952
 ATN  HZ    H  HCR6  0   0.253  -4.8605  -5.3225  -0.2630
 ATN  HE2   H  HCR6  0   0.253  -5.8225  -3.9773  -2.1064
 ATN  HD2   H  HCR6  0   0.246  -5.7900  -1.5207  -1.9931
 ATN  HA1   H  HCH1  0   0.293   0.4929   3.6985   0.2749
 ATN  HB11  H  HCH2  0   0.266   1.6544   2.4268   2.4241
 ATN  HB12  H  HCH2  0   0.261   0.5048   3.7487   2.6340
 ATN  HG11  H  HCH2  0   0.248  -0.0815   0.7538   2.7169
 ATN  HG12  H  HCH2  0   0.259  -0.5566   1.9636   3.9062
 ATN  HD1A  H  HCH2  0   0.252  -2.2565   2.8568   2.4755
 ATN  HD2A  H  HCH2  0   0.251  -2.2874   1.1693   1.9674
 ATN  HA2   H  HCH1  0   0.282   2.6416   0.3416  -1.7546
 ATN  HB21  H  HCH2  0   0.263   5.2711   0.9275  -1.2746
 ATN  HB22  H  HCH2  0   0.259   4.2834   1.9094  -2.3483
 ATN  HG21  H  HCH2  0   0.247   4.8643   2.4588   0.5980
 ATN  HG22  H  HCH2  0   0.256   5.0579   3.5756  -0.7512
 ATN  HD31  H  HCH2  0   0.249   2.6965   3.8791  -0.9821
 ATN  HD32  H  HCH2  0   0.259   2.7898   3.6059   0.7600
 ATN  HN3   H  HNH1  0   0.397   3.3912  -1.6614  -1.1956
 ATN  HA3   H  HCH1  0   0.276   4.4828  -2.1806   1.4684
 ATN  HB31  H  HCH3  0   0.240   2.7861  -3.9185   1.9707
 ATN  HB32  H  HCH3  0   0.251   2.0099  -2.3471   1.7816
 ATN  HB33  H  HCH3  0   0.235   1.9224  -3.5343   0.4765
 ATN  HN41  H  HNH2  0   0.413   5.4784  -4.2805   1.5949
 ATN  HN42  H  HNH2  0   0.406   5.8142  -5.2129   0.1890

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
 ATN  O1   C1    single    1.399  0.020  1.399
 ATN  O1   HO1   single    0.850  0.020  0.980
 ATN  C1   C     single    1.524  0.020  1.524
 ATN  C1   CA    single    1.545  0.020  1.545
 ATN  C1   HC1   single    0.970  0.020  1.090
 ATN  CB   CG    single    1.501  0.020  1.501
 ATN  CB   CA    single    1.521  0.033  1.521
 ATN  CB   HB1   single    0.970  0.020  1.090
 ATN  CB   HB2   single    0.970  0.020  1.090
 ATN  CG   CD1   aromatic  1.394  0.020  1.394
 ATN  CG   CD2   aromatic  1.393  0.020  1.393
 ATN  CD1  CE1   aromatic  1.388  0.020  1.388
 ATN  CD1  HD1   single    0.930  0.020  1.080
 ATN  CD2  CE2   aromatic  1.389  0.020  1.389
 ATN  CD2  HD2   single    0.930  0.020  1.080
 ATN  CE1  CZ    aromatic  1.390  0.020  1.390
 ATN  CE1  HE1   single    0.930  0.020  1.080
 ATN  CE2  CZ    aromatic  1.388  0.020  1.388
 ATN  CE2  HE2   single    0.930  0.020  1.080
 ATN  CZ   HZ    single    0.930  0.020  1.080
 ATN  C    O     double    1.231  0.020  1.231
 ATN  C    N1    single    1.340  0.020  1.340
 ATN  N    CA    single    1.458  0.019  1.458
 ATN  N    HN1   single    0.890  0.020  1.040
 ATN  N    HN2   single    0.890  0.020  1.040
 ATN  CA   HA    single    0.970  0.020  0.970
 ATN  N1   CA1   single    1.446  0.020  1.446
 ATN  N1   CD    single    1.460  0.020  1.460
 ATN  CA1  C2    single    1.524  0.020  1.524
 ATN  CA1  CB1   single    1.537  0.020  1.537
 ATN  CA1  HA1   single    0.970  0.020  1.090
 ATN  C2   O2    double    1.222  0.020  1.222
 ATN  C2   N2    single    1.343  0.020  1.343
 ATN  CB1  CG1   single    1.524  0.020  1.524
 ATN  CB1  HB11  single    0.970  0.020  1.090
 ATN  CB1  HB12  single    0.970  0.020  1.090
 ATN  CG1  CD    single    1.523  0.020  1.523
 ATN  CG1  HG11  single    0.970  0.020  1.090
 ATN  CG1  HG12  single    0.970  0.020  1.090
 ATN  CD   HD1A  single    0.970  0.020  1.090
 ATN  CD   HD2A  single    0.970  0.020  1.090
 ATN  N2   CA2   single    1.447  0.020  1.447
 ATN  N2   CD3   single    1.462  0.020  1.462
 ATN  CA2  C3    single    1.527  0.020  1.527
 ATN  CA2  CB2   single    1.534  0.020  1.534
 ATN  CA2  HA2   single    0.970  0.020  1.090
 ATN  C3   O3    double    1.221  0.020  1.221
 ATN  C3   N3    single    1.340  0.020  1.340
 ATN  CB2  CG2   single    1.525  0.020  1.525
 ATN  CB2  HB21  single    0.970  0.020  1.090
 ATN  CB2  HB22  single    0.970  0.020  1.090
 ATN  CG2  CD3   single    1.524  0.020  1.524
 ATN  CG2  HG21  single    0.970  0.020  1.090
 ATN  CG2  HG22  single    0.970  0.020  1.090
 ATN  CD3  HD31  single    0.970  0.020  1.090
 ATN  CD3  HD32  single    0.970  0.020  1.090
 ATN  N3   CA3   single    1.441  0.020  1.441
 ATN  N3   HN3   single    0.860  0.020  1.020
 ATN  CA3  C4    single    1.525  0.020  1.525
 ATN  CA3  CB3   single    1.531  0.020  1.531
 ATN  CA3  HA3   single    0.970  0.020  1.090
 ATN  C4   O4    double    1.223  0.020  1.223
 ATN  C4   N4    single    1.336  0.020  1.336
 ATN  CB3  HB31  single    0.970  0.020  1.090
 ATN  CB3  HB32  single    0.970  0.020  1.090
 ATN  CB3  HB33  single    0.970  0.020  1.090
 ATN  N4   HN41  single    0.860  0.020  1.020
 ATN  N4   HN42  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
 ATN  HA    CA   CB    109.00  3.000
 ATN  HA    CA   N     110.00  3.000
 ATN  CB    CA   N     110.40  1.500
 ATN  HA    CA   C1    108.35  3.000
 ATN  N     CA   C1    108.95  3.000
 ATN  CB    CA   C1    110.06  3.000
 ATN  HC1   C1   C     109.89  3.000
 ATN  HC1   C1   O1    106.91  3.000
 ATN  C     C1   O1    110.15  3.000
 ATN  HC1   C1   CA    109.09  3.000
 ATN  C     C1   CA    109.18  3.000
 ATN  O1    C1   CA    111.58  3.000
 ATN  HN2   N    HN1   106.03  3.000
 ATN  HN2   N    CA    110.44  3.000
 ATN  HN1   N    CA    109.93  3.000
 ATN  HO1   O1   C1    106.84  3.000
 ATN  N1    C    O     122.32  3.000
 ATN  N1    C    C1    117.20  3.000
 ATN  O     C    C1    120.47  3.000
 ATN  HB2   CB   HB1   106.79  3.000
 ATN  HB2   CB   CG    109.65  3.000
 ATN  HB1   CB   CG    110.36  3.000
 ATN  HB2   CB   CA    108.98  3.000
 ATN  HB1   CB   CA    109.07  3.000
 ATN  CG    CB   CA    111.85  3.000
 ATN  CD2   CG   CD1   118.29  3.000
 ATN  CD2   CG   CB    121.41  3.000
 ATN  CD1   CG   CB    120.25  3.000
 ATN  HD1   CD1  CE1   119.53  3.000
 ATN  HD1   CD1  CG    119.44  3.000
 ATN  CE1   CD1  CG    121.03  3.000
 ATN  HE1   CE1  CZ    120.14  3.000
 ATN  HE1   CE1  CD1   119.76  3.000
 ATN  CZ    CE1  CD1   120.09  3.000
 ATN  HZ    CZ   CE2   120.26  3.000
 ATN  HZ    CZ   CE1   120.27  3.000
 ATN  CE2   CZ   CE1   119.47  3.000
 ATN  HE2   CE2  CD2   119.73  3.000
 ATN  HE2   CE2  CZ    120.10  3.000
 ATN  CD2   CE2  CZ    120.17  3.000
 ATN  HD2   CD2  CE2   119.48  3.000
 ATN  HD2   CD2  CG    119.57  3.000
 ATN  CE2   CD2  CG    120.95  3.000
 ATN  CD    N1   CA1   112.96  3.000
 ATN  CD    N1   C     126.90  3.000
 ATN  CA1   N1   C     120.10  3.000
 ATN  HA1   CA1  CB1   111.53  3.000
 ATN  HA1   CA1  C2    110.66  3.000
 ATN  CB1   CA1  C2    110.21  3.000
 ATN  HA1   CA1  N1    110.71  3.000
 ATN  CB1   CA1  N1    103.50  3.000
 ATN  C2    CA1  N1    110.02  3.000
 ATN  N2    C2   O2    122.02  3.000
 ATN  N2    C2   CA1   116.39  3.000
 ATN  O2    C2   CA1   121.54  3.000
 ATN  HB12  CB1  HB11  108.01  3.000
 ATN  HB12  CB1  CG1   110.85  3.000
 ATN  HB11  CB1  CG1   112.75  3.000
 ATN  HB12  CB1  CA1   109.38  3.000
 ATN  HB11  CB1  CA1   112.41  3.000
 ATN  CG1   CB1  CA1   103.39  3.000
 ATN  HG12  CG1  HG11  107.88  3.000
 ATN  HG12  CG1  CD    111.85  3.000
 ATN  HG11  CG1  CD    110.19  3.000
 ATN  HG12  CG1  CB1   112.75  3.000
 ATN  HG11  CG1  CB1   110.54  3.000
 ATN  CD    CG1  CB1   103.64  3.000
 ATN  HD2A  CD   HD1A  107.70  3.000
 ATN  HD2A  CD   CG1   111.49  3.000
 ATN  HD1A  CD   CG1   111.35  3.000
 ATN  HD2A  CD   N1    112.35  3.000
 ATN  HD1A  CD   N1    110.45  3.000
 ATN  CG1   CD   N1    103.53  3.000
 ATN  CD3   N2   CA2   112.97  3.000
 ATN  CD3   N2   C2    126.95  3.000
 ATN  CA2   N2   C2    119.40  3.000
 ATN  HA2   CA2  CB2   111.04  3.000
 ATN  HA2   CA2  C3    110.06  3.000
 ATN  CB2   CA2  C3    111.34  3.000
 ATN  HA2   CA2  N2    111.07  3.000
 ATN  CB2   CA2  N2    103.28  3.000
 ATN  C3    CA2  N2    109.89  3.000
 ATN  N3    C3   O3    123.72  3.000
 ATN  N3    C3   CA2   114.48  3.000
 ATN  O3    C3   CA2   121.73  3.000
 ATN  HB22  CB2  HB21  107.45  3.000
 ATN  HB22  CB2  CG2   110.41  3.000
 ATN  HB21  CB2  CG2   113.67  3.000
 ATN  HB22  CB2  CA2   108.99  3.000
 ATN  HB21  CB2  CA2   112.62  3.000
 ATN  CG2   CB2  CA2   103.64  3.000
 ATN  HG22  CG2  HG21  107.91  3.000
 ATN  HG22  CG2  CD3   111.84  3.000
 ATN  HG21  CG2  CD3   110.31  3.000
 ATN  HG22  CG2  CB2   112.82  3.000
 ATN  HG21  CG2  CB2   110.68  3.000
 ATN  CD3   CG2  CB2   103.26  3.000
 ATN  HD32  CD3  HD31  107.98  3.000
 ATN  HD32  CD3  CG2   111.90  3.000
 ATN  HD31  CD3  CG2   111.08  3.000
 ATN  HD32  CD3  N2    111.85  3.000
 ATN  HD31  CD3  N2    110.54  3.000
 ATN  CG2   CD3  N2    103.51  3.000
 ATN  HN3   N3   CA3   116.94  3.000
 ATN  HN3   N3   C3    119.64  3.000
 ATN  CA3   N3   C3    122.93  3.000
 ATN  HA3   CA3  CB3   108.94  3.000
 ATN  HA3   CA3  C4    109.53  3.000
 ATN  CB3   CA3  C4    109.55  3.000
 ATN  HA3   CA3  N3    108.48  3.000
 ATN  CB3   CA3  N3    111.87  3.000
 ATN  C4    CA3  N3    108.44  3.000
 ATN  N4    C4   O4    123.84  3.000
 ATN  N4    C4   CA3   114.76  3.000
 ATN  O4    C4   CA3   121.36  3.000
 ATN  HB33  CB3  HB32  108.31  3.000
 ATN  HB33  CB3  HB31  108.40  3.000
 ATN  HB32  CB3  HB31  108.03  3.000
 ATN  HB33  CB3  CA3   110.80  3.000
 ATN  HB32  CB3  CA3   109.90  3.000
 ATN  HB31  CB3  CA3   111.31  3.000
 ATN  HN42  N4   HN41  117.42  3.000
 ATN  HN42  N4   C4    120.58  3.000
 ATN  HN41  N4   C4    122.00  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
 ATN  CONST_01  CZ    CE1  CD1  CG     0.00   0.0  0
 ATN  CONST_02  CZ    CE2  CD2  CG     0.00   0.0  0
 ATN  CONST_03  CE2   CD2  CG   CD1    0.00   0.0  0
 ATN  CONST_04  CE2   CZ   CE1  CD1    0.00   0.0  0
 ATN  CONST_05  CD2   CG   CD1  CE1    0.00   0.0  0
 ATN  CONST_06  CD2   CE2  CZ   CE1    0.00   0.0  0
 ATN  CONST_07  CE1   CD1  CG   CB   180.00   0.0  0
 ATN  CONST_08  CE2   CD2  CG   CB   180.00   0.0  0
 ATN  CONST_09  CA2   N2   C2   CA1  180.00   0.0  0
 ATN  CONST_10  CD3   N2   C2   CA1    0.00   0.0  0
 ATN  CONST_11  HE1   CE1  CD1  CG   180.00   0.0  0
 ATN  CONST_12  HE2   CE2  CD2  CG   180.00   0.0  0
 ATN  CONST_13  HD2   CD2  CG   CD1  180.00   0.0  0
 ATN  CONST_14  HZ    CZ   CE1  CD1  180.00   0.0  0
 ATN  CONST_15  HD1   CD1  CE1  CZ   180.00   0.0  0
 ATN  CONST_16  CA1   N1   C    C1   180.00   0.0  0
 ATN  CONST_17  CD    N1   C    C1     0.00   0.0  0
 ATN  CONST_18  CA1   N1   C    O      0.00   0.0  0
 ATN  CONST_19  CD    N1   C    O    180.00   0.0  0
 ATN  CONST_20  CA2   N2   C2   O2     0.00   0.0  0
 ATN  CONST_21  CD3   N2   C2   O2   180.00   0.0  0
 ATN  CONST_22  CA3   N3   C3   CA2  180.00   0.0  0
 ATN  CONST_23  HN3   N3   C3   CA2    0.00   0.0  0
 ATN  CONST_24  CA3   N3   C3   O3     0.00   0.0  0
 ATN  CONST_25  HN41  N4   C4   CA3    0.00   0.0  0
 ATN  CONST_26  HN42  N4   C4   CA3  180.00   0.0  0
 ATN  Var_01    CB1   CG1  CD   N1    29.47  30.0  1
 ATN  Var_02    CG1   CD   N1   CA1  -11.61  30.0  1
 ATN  Var_03    CD    CG1  CB1  CA1  -36.29  30.0  1
 ATN  Var_04    CB2   CG2  CD3  N2    29.76  30.0  1
 ATN  Var_05    CG2   CD3  N2   CA2  -11.79  30.0  1
 ATN  Var_06    CD3   CG2  CB2  CA2  -36.80  30.0  1
 ATN  Var_07    CD1   CG   CB   CA    81.81  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
 ATN  chir_01  CA   C1  CB  N    negativ
 ATN  chir_02  C1   O1  CA  C    negativ
 ATN  chir_03  CA1  N1  C2  CB1  positiv
 ATN  chir_04  CA2  N2  C3  CB2  positiv
 ATN  chir_05  CA3  N3  C4  CB3  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
 ATN  plan-1  C1    0.020
 ATN  plan-1  C     0.020
 ATN  plan-1  O     0.020
 ATN  plan-1  N1    0.020
 ATN  plan-1  CA1   0.020
 ATN  plan-1  CD    0.020
 ATN  plan-2  CB    0.020
 ATN  plan-2  CG    0.020
 ATN  plan-2  CD1   0.020
 ATN  plan-2  CE1   0.020
 ATN  plan-2  CZ    0.020
 ATN  plan-2  CE2   0.020
 ATN  plan-2  CD2   0.020
 ATN  plan-2  HD1   0.020
 ATN  plan-2  HE1   0.020
 ATN  plan-2  HZ    0.020
 ATN  plan-2  HE2   0.020
 ATN  plan-2  HD2   0.020
 ATN  plan-3  CA2   0.020
 ATN  plan-3  C3    0.020
 ATN  plan-3  O3    0.020
 ATN  plan-3  N3    0.020
 ATN  plan-3  CA3   0.020
 ATN  plan-3  HN3   0.020
 ATN  plan-4  CA3   0.020
 ATN  plan-4  C4    0.020
 ATN  plan-4  O4    0.020
 ATN  plan-4  N4    0.020
 ATN  plan-4  HN41  0.020
 ATN  plan-4  HN42  0.020
 ATN  plan-5  CA1   0.020
 ATN  plan-5  C2    0.020
 ATN  plan-5  O2    0.020
 ATN  plan-5  N2    0.020
 ATN  plan-5  CA2   0.020
 ATN  plan-5  CD3   0.020

