# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 05:48:00 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methylethyl)phenyl]-L-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F)C(=O)Nc1ccc(cc1)C(C)C
#
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
 0Z4  0Z4  6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methylethyl)phenyl]-L-leucinamide  peptide  69  33  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0Z4
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
 0Z4  C1    C  C     0   0.366  -4.4614  -0.3549   1.1708
 0Z4  C2    C  CT    0   0.964  -5.8339  -0.9447   1.5408
 0Z4  O     O  O     0  -0.454  -3.8308   0.1963   2.0479
 0Z4  F1    F  F     0  -0.297  -5.7651  -1.5572   2.7172
 0Z4  F2    F  F     0  -0.305  -6.7302   0.0400   1.6415
 0Z4  F3    F  F     0  -0.299  -6.2958  -1.8231   0.6477
 0Z4  N     N  NH1   0  -0.639  -4.1343  -0.4552  -0.1157
 0Z4  CA    C  CH1   0  -0.227  -2.8829   0.0102  -0.6678
 0Z4  C     C  C     0   0.583  -1.7370  -0.8905  -0.1843
 0Z4  O1    O  O     0  -0.470  -1.9071  -1.7713   0.6386
 0Z4  CB    C  CH2   0  -0.446  -2.6061   1.5007  -0.4237
 0Z4  CG    C  CH2   0  -0.428  -3.7790   2.3908  -0.8120
 0Z4  CD    C  CH2   0  -0.451  -3.4775   3.8618  -0.5541
 0Z4  CE    C  CH2   0  -0.302  -4.6691   4.7240  -0.9176
 0Z4  NZ    N  NT3   1  -0.777  -4.4100   6.1553  -0.6122
 0Z4  N1    N  NH1   0  -0.649  -0.5478  -0.6252  -0.7494
 0Z4  CA1   C  CH1   0  -0.201   0.6350  -1.4129  -0.4796
 0Z4  C3    C  C     0   0.540   1.8508  -0.5250  -0.7160
 0Z4  O2    O  O     0  -0.463   1.9394   0.1543  -1.7237
 0Z4  CB1   C  CH2   0  -0.409   0.7132  -2.6385  -1.4020
 0Z4  CG1   C  CH1   0  -0.256   1.9218  -3.5524  -1.1921
 0Z4  CD1   C  CH3   0  -0.656   1.9560  -4.1493   0.2118
 0Z4  CD2   C  CH3   0  -0.649   1.9087  -4.6577  -2.2428
 0Z4  C11   C  CR6   0   0.344   4.0663  -0.0028   0.2676
 0Z4  N11   N  NH1   0  -0.741   2.7970  -0.6034   0.2432
 0Z4  C21   C  CR16  0  -0.284   4.7543   0.3989  -0.8735
 0Z4  C31   C  CR16  0  -0.328   6.0297   0.9364  -0.7512
 0Z4  C4    C  CR6   0   0.165   6.6553   1.0881   0.4804
 0Z4  C5    C  CR16  0  -0.301   5.9497   0.6816   1.6125
 0Z4  C6    C  CR16  0  -0.322   4.6778   0.1476   1.5123
 0Z4  C1'   C  CH1   0  -0.328   8.0487   1.6609   0.5871
 0Z4  C2'   C  CH3   0  -0.644   8.0563   2.9719   1.3734
 0Z4  C3'   C  CH3   0  -0.644   9.0189   0.6511   1.2009
 0Z4  H     H  HNH1  0   0.425  -4.7254  -0.9883  -0.7329
 0Z4  HA    H  HCH1  0   0.311  -2.9780  -0.1350  -1.7470
 0Z4  HB2   H  HCH2  0   0.254  -2.3287   1.6732   0.6165
 0Z4  HB3   H  HCH2  0   0.248  -1.7396   1.7856  -1.0249
 0Z4  HG2   H  HCH2  0   0.238  -4.0200   2.2423  -1.8687
 0Z4  HG3   H  HCH2  0   0.235  -4.6718   2.1074  -0.2493
 0Z4  HD2   H  HCH2  0   0.249  -3.2302   4.0036   0.5023
 0Z4  HD3   H  HCH2  0   0.251  -2.6037   4.1754  -1.1324
 0Z4  HE2   H  HCH2  0   0.293  -4.9024   4.6664  -1.9785
 0Z4  HE3   H  HCH2  0   0.291  -5.5548   4.4399  -0.3527
 0Z4  HZ1   H  HNT3  0   0.478  -5.2163   6.7378  -0.8338
 0Z4  HZ2   H  HNT3  0   0.469  -4.2008   6.3004   0.3750
 0Z4  HZ3   H  HNT3  0   0.469  -3.6216   6.5218  -1.1446
 0Z4  H1    H  HNH1  0   0.403  -0.4924   0.0327  -1.5123
 0Z4  HA1   H  HCH1  0   0.278   0.5871  -1.7339   0.5621
 0Z4  HB21  H  HCH2  0   0.243  -0.2009  -3.2225  -1.2590
 0Z4  HB31  H  HCH2  0   0.237   0.6972  -2.2835  -2.4366
 0Z4  HG    H  HCH1  0   0.226   2.8386  -2.9698  -1.3389
 0Z4  HD11  H  HCH3  0   0.235   2.7859  -4.8501   0.3159
 0Z4  HD12  H  HCH3  0   0.218   2.0800  -3.3938   0.9894
 0Z4  HD13  H  HCH3  0   0.222   1.0333  -4.6932   0.4273
 0Z4  HD21  H  HCH3  0   0.228   1.9096  -4.2462  -3.2535
 0Z4  HD22  H  HCH3  0   0.230   2.7828  -5.3028  -2.1446
 0Z4  HD23  H  HCH3  0   0.217   1.0207  -5.2856  -2.1398
 0Z4  HN11  H  HNH1  0   0.416   2.5455  -1.1045   1.0815
 0Z4  H2    H  HCR6  0   0.271   4.3230   0.2867  -1.8555
 0Z4  H3    H  HCR6  0   0.251   6.5506   1.2358  -1.6531
 0Z4  H5    H  HCR6  0   0.252   6.3931   0.7803   2.5962
 0Z4  H6    H  HCR6  0   0.269   4.1543  -0.1595   2.4103
 0Z4  H1'   H  HCH1  0   0.240   8.3917   1.8797  -0.4291
 0Z4  H2'1  H  HCH3  0   0.219   7.7350   2.8188   2.4058
 0Z4  H2'2  H  HCH3  0   0.229   9.0612   3.3967   1.4016
 0Z4  H2'3  H  HCH3  0   0.231   7.3931   3.7113   0.9229
 0Z4  H3'1  H  HCH3  0   0.220   8.7293   0.3933   2.2217
 0Z4  H3'2  H  HCH3  0   0.231   9.0531  -0.2710   0.6196
 0Z4  H3'3  H  HCH3  0   0.229  10.0294   1.0612   1.2387

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
 0Z4  C1   C2    single    1.539  0.020  1.539
 0Z4  C1   O     double    1.213  0.020  1.213
 0Z4  C2   F1    single    1.328  0.020  1.328
 0Z4  C2   F2    single    1.335  0.020  1.335
 0Z4  C2   F3    single    1.335  0.020  1.335
 0Z4  N    CA    single    1.458  0.019  1.458
 0Z4  N    H     single    0.860  0.020  0.860
 0Z4  CA   C     single    1.525  0.021  1.525
 0Z4  CA   CB    single    1.521  0.033  1.521
 0Z4  CA   HA    single    0.970  0.020  0.970
 0Z4  C    O1    double    1.217  0.020  1.217
 0Z4  CB   CG    single    1.523  0.020  1.523
 0Z4  CB   HB2   single    0.970  0.020  1.090
 0Z4  CB   HB3   single    0.970  0.020  1.090
 0Z4  CG   CD    single    1.524  0.020  1.524
 0Z4  CG   HG2   single    0.970  0.020  1.090
 0Z4  CG   HG3   single    0.970  0.020  1.090
 0Z4  CD   CE    single    1.515  0.020  1.515
 0Z4  CD   HD2   single    0.970  0.020  1.090
 0Z4  CD   HD3   single    0.970  0.020  1.090
 0Z4  CE   NZ    single    1.486  0.020  1.486
 0Z4  CE   HE2   single    0.970  0.020  1.090
 0Z4  CE   HE3   single    0.970  0.020  1.090
 0Z4  NZ   HZ1   single    0.890  0.020  1.040
 0Z4  NZ   HZ2   single    0.890  0.020  1.040
 0Z4  NZ   HZ3   single    0.890  0.020  1.040
 0Z4  N1   CA1   single    1.446  0.020  1.446
 0Z4  N1   H1    single    0.860  0.020  1.020
 0Z4  CA1  C3    single    1.524  0.020  1.524
 0Z4  CA1  CB1   single    1.536  0.020  1.536
 0Z4  CA1  HA1   single    0.970  0.020  1.090
 0Z4  C3   O2    double    1.218  0.020  1.218
 0Z4  CB1  CG1   single    1.530  0.020  1.530
 0Z4  CB1  HB21  single    0.970  0.020  1.090
 0Z4  CB1  HB31  single    0.970  0.020  1.090
 0Z4  CG1  CD1   single    1.526  0.020  1.526
 0Z4  CG1  CD2   single    1.525  0.020  1.525
 0Z4  CG1  HG    single    0.970  0.020  1.090
 0Z4  CD1  HD11  single    0.970  0.020  1.090
 0Z4  CD1  HD12  single    0.970  0.020  1.090
 0Z4  CD1  HD13  single    0.970  0.020  1.090
 0Z4  CD2  HD21  single    0.970  0.020  1.090
 0Z4  CD2  HD22  single    0.970  0.020  1.090
 0Z4  CD2  HD23  single    0.970  0.020  1.090
 0Z4  C11  N11   single    1.404  0.020  1.404
 0Z4  C11  C21   aromatic  1.392  0.020  1.392
 0Z4  C11  C6    aromatic  1.395  0.020  1.395
 0Z4  N11  HN11  single    0.860  0.020  1.020
 0Z4  C21  C31   aromatic  1.389  0.020  1.389
 0Z4  C21  H2    single    0.930  0.020  1.080
 0Z4  C31  C4    aromatic  1.390  0.020  1.390
 0Z4  C31  H3    single    0.930  0.020  1.080
 0Z4  C4   C5    aromatic  1.395  0.020  1.395
 0Z4  C4   C1'   single    1.510  0.020  1.510
 0Z4  C5   C6    aromatic  1.383  0.020  1.383
 0Z4  C5   H5    single    0.930  0.020  1.080
 0Z4  C6   H6    single    0.930  0.020  1.080
 0Z4  C1'  C2'   single    1.529  0.020  1.529
 0Z4  C1'  C3'   single    1.529  0.020  1.529
 0Z4  C1'  H1'   single    0.970  0.020  1.090
 0Z4  C2'  H2'1  single    0.970  0.020  1.090
 0Z4  C2'  H2'2  single    0.970  0.020  1.090
 0Z4  C2'  H2'3  single    0.970  0.020  1.090
 0Z4  C3'  H3'1  single    0.970  0.020  1.090
 0Z4  C3'  H3'2  single    0.970  0.020  1.090
 0Z4  C3'  H3'3  single    0.970  0.020  1.090
 0Z4  C1   N     single    1.331  0.020  1.331
 0Z4  C    N1    single    1.343  0.020  1.343
 0Z4  C3   N11   single    1.350  0.020  1.350

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
 0Z4  N     C1   O     127.26  3.000
 0Z4  N     C1   C2    115.00  3.000
 0Z4  O     C1   C2    117.65  3.000
 0Z4  F3    C2   F2    107.66  3.000
 0Z4  F3    C2   F1    107.88  3.000
 0Z4  F2    C2   F1    107.94  3.000
 0Z4  F3    C2   C1    113.57  3.000
 0Z4  F2    C2   C1    109.52  3.000
 0Z4  F1    C2   C1    110.09  3.000
 0Z4  H     N    CA    114.00  3.000
 0Z4  H     N    C1    119.20  3.000
 0Z4  CA    N    C1    123.91  3.000
 0Z4  HA    CA   CB    109.00  3.000
 0Z4  HA    CA   C     110.00  3.000
 0Z4  CB    CA   C     110.50  1.500
 0Z4  HA    CA   N     110.00  3.000
 0Z4  CB    CA   N     110.40  1.500
 0Z4  C     CA   N     111.00  2.800
 0Z4  N1    C    O1    123.44  3.000
 0Z4  N1    C    CA    114.36  3.000
 0Z4  O1    C    CA    122.20  3.000
 0Z4  HB3   CB   HB2   106.38  3.000
 0Z4  HB3   CB   CG    108.56  3.000
 0Z4  HB2   CB   CG    110.29  3.000
 0Z4  HB3   CB   CA    107.98  3.000
 0Z4  HB2   CB   CA    110.55  3.000
 0Z4  CG    CB   CA    112.83  3.000
 0Z4  HG3   CG   HG2   106.39  3.000
 0Z4  HG3   CG   CD    108.96  3.000
 0Z4  HG2   CG   CD    109.77  3.000
 0Z4  HG3   CG   CB    110.27  3.000
 0Z4  HG2   CG   CB    109.67  3.000
 0Z4  CD    CG   CB    111.64  3.000
 0Z4  HD3   CD   HD2   107.02  3.000
 0Z4  HD3   CD   CE    109.78  3.000
 0Z4  HD2   CD   CE    109.61  3.000
 0Z4  HD3   CD   CG    110.21  3.000
 0Z4  HD2   CD   CG    109.47  3.000
 0Z4  CE    CD   CG    110.68  3.000
 0Z4  HE3   CE   HE2   108.54  3.000
 0Z4  HE3   CE   NZ    106.66  3.000
 0Z4  HE2   CE   NZ    106.78  3.000
 0Z4  HE3   CE   CD    111.53  3.000
 0Z4  HE2   CE   CD    111.87  3.000
 0Z4  NZ    CE   CD    111.20  3.000
 0Z4  HZ3   NZ   HZ2   107.21  3.000
 0Z4  HZ3   NZ   HZ1   107.03  3.000
 0Z4  HZ2   NZ   HZ1   106.95  3.000
 0Z4  HZ3   NZ   CE    111.95  3.000
 0Z4  HZ2   NZ   CE    111.82  3.000
 0Z4  HZ1   NZ   CE    111.58  3.000
 0Z4  H1    N1   CA1   116.82  3.000
 0Z4  H1    N1   C     119.71  3.000
 0Z4  CA1   N1   C     122.55  3.000
 0Z4  HA1   CA1  CB1   109.93  3.000
 0Z4  HA1   CA1  C3    110.77  3.000
 0Z4  CB1   CA1  C3    109.34  3.000
 0Z4  HA1   CA1  N1    107.60  3.000
 0Z4  CB1   CA1  N1    111.36  3.000
 0Z4  C3    CA1  N1    107.83  3.000
 0Z4  N11   C3   O2    124.69  3.000
 0Z4  N11   C3   CA1   114.53  3.000
 0Z4  O2    C3   CA1   120.74  3.000
 0Z4  HB31  CB1  HB21  106.53  3.000
 0Z4  HB31  CB1  CG1   109.59  3.000
 0Z4  HB21  CB1  CG1   108.86  3.000
 0Z4  HB31  CB1  CA1   107.95  3.000
 0Z4  HB21  CB1  CA1   107.75  3.000
 0Z4  CG1   CB1  CA1   115.76  3.000
 0Z4  HG    CG1  CD2   107.47  3.000
 0Z4  HG    CG1  CD1   108.21  3.000
 0Z4  CD2   CG1  CD1   110.52  3.000
 0Z4  HG    CG1  CB1   108.96  3.000
 0Z4  CD2   CG1  CB1   109.37  3.000
 0Z4  CD1   CG1  CB1   112.19  3.000
 0Z4  HD13  CD1  HD12  107.46  3.000
 0Z4  HD13  CD1  HD11  107.68  3.000
 0Z4  HD12  CD1  HD11  106.87  3.000
 0Z4  HD13  CD1  CG1   110.93  3.000
 0Z4  HD12  CD1  CG1   112.79  3.000
 0Z4  HD11  CD1  CG1   110.86  3.000
 0Z4  HD23  CD2  HD22  107.64  3.000
 0Z4  HD23  CD2  HD21  107.74  3.000
 0Z4  HD22  CD2  HD21  107.80  3.000
 0Z4  HD23  CD2  CG1   111.02  3.000
 0Z4  HD22  CD2  CG1   111.08  3.000
 0Z4  HD21  CD2  CG1   111.40  3.000
 0Z4  C6    C11  C21   118.94  3.000
 0Z4  C6    C11  N11   117.25  3.000
 0Z4  C21   C11  N11   123.78  3.000
 0Z4  HN11  N11  C11   115.05  3.000
 0Z4  HN11  N11  C3    116.41  3.000
 0Z4  C11   N11  C3    128.40  3.000
 0Z4  H2    C21  C31   119.18  3.000
 0Z4  H2    C21  C11   121.26  3.000
 0Z4  C31   C21  C11   119.55  3.000
 0Z4  H3    C31  C4    119.41  3.000
 0Z4  H3    C31  C21   118.35  3.000
 0Z4  C4    C31  C21   122.24  3.000
 0Z4  C1'   C4   C5    121.33  3.000
 0Z4  C1'   C4   C31   121.29  3.000
 0Z4  C5    C4   C31   117.38  3.000
 0Z4  H5    C5   C6    118.51  3.000
 0Z4  H5    C5   C4    120.23  3.000
 0Z4  C6    C5   C4    121.27  3.000
 0Z4  H6    C6   C5    119.58  3.000
 0Z4  H6    C6   C11   119.80  3.000
 0Z4  C5    C6   C11   120.62  3.000
 0Z4  H1'   C1'  C3'   107.81  3.000
 0Z4  H1'   C1'  C2'   107.73  3.000
 0Z4  C3'   C1'  C2'   110.90  3.000
 0Z4  H1'   C1'  C4    107.42  3.000
 0Z4  C3'   C1'  C4    111.30  3.000
 0Z4  C2'   C1'  C4    111.48  3.000
 0Z4  H2'3  C2'  H2'2  107.86  3.000
 0Z4  H2'3  C2'  H2'1  107.85  3.000
 0Z4  H2'2  C2'  H2'1  107.52  3.000
 0Z4  H2'3  C2'  C1'   111.47  3.000
 0Z4  H2'2  C2'  C1'   110.59  3.000
 0Z4  H2'1  C2'  C1'   111.38  3.000
 0Z4  H3'3  C3'  H3'2  107.89  3.000
 0Z4  H3'3  C3'  H3'1  107.58  3.000
 0Z4  H3'2  C3'  H3'1  107.88  3.000
 0Z4  H3'3  C3'  C1'   110.69  3.000
 0Z4  H3'2  C3'  C1'   111.37  3.000
 0Z4  H3'1  C3'  C1'   111.28  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
 0Z4  CONST_01  C4    C31  C21  C11     0.00   0.0  0
 0Z4  CONST_02  C4    C5   C6   C11     0.00   0.0  0
 0Z4  CONST_03  C5    C6   C11  C21     0.00   0.0  0
 0Z4  CONST_04  C5    C4   C31  C21     0.00   0.0  0
 0Z4  CONST_05  C6    C11  C21  C31     0.00   0.0  0
 0Z4  CONST_06  C6    C5   C4   C31     0.00   0.0  0
 0Z4  CONST_07  C31   C21  C11  N11   180.00   0.0  0
 0Z4  CONST_08  C5    C6   C11  N11   180.00   0.0  0
 0Z4  CONST_09  C1'   C4   C31  C21   180.00   0.0  0
 0Z4  CONST_10  C1'   C4   C5   C6    180.00   0.0  0
 0Z4  CONST_11  H3    C31  C21  C11   180.00   0.0  0
 0Z4  CONST_12  H5    C5   C6   C11   180.00   0.0  0
 0Z4  CONST_13  H6    C6   C11  C21   180.00   0.0  0
 0Z4  CONST_14  H2    C21  C31  C4    180.00   0.0  0
 0Z4  CONST_18  C11   N11  C3   CA1   180.00   0.0  0
 0Z4  CONST_19  C11   N11  C3   O2      0.00   0.0  0
 0Z4  CONST_20  CA    N    C1   C2    180.00   0.0  0
 0Z4  CONST_21  CA    N    C1   O       0.00   0.0  0
 0Z4  CONST_22  CA1   N1   C    CA    180.00   0.0  0
 0Z4  CONST_23  CA1   N1   C    O1      0.00   0.0  0
 0Z4  CONST_24  H     N    C1   C2      0.00   0.0  0
 0Z4  CONST_25  H1    N1   C    CA      0.00   0.0  0
 0Z4  Var_01    C2'   C1'  C4   C31   117.04  30.0  2
 0Z4  Var_02    H2'1  C2'  C1'  C4     63.15  30.0  3
 0Z4  Var_03    H3'1  C3'  C1'  C4    -62.56  30.0  3
 0Z4  Var_04    F1    C2   C1   O     -42.09  30.0  3
 0Z4  Var_05    CD    CG   CB   CA    179.79  30.0  3
 0Z4  Var_06    CE    CD   CG   CB   -178.70  30.0  3
 0Z4  Var_07    NZ    CE   CD   CG    177.41  30.0  3
 0Z4  Var_08    CD1   CG1  CB1  CA1    61.08  30.0  3
 0Z4  Var_09    HZ1   NZ   CE   CD   -178.64  30.0  3
 0Z4  Var_10    HD11  CD1  CG1  CB1   176.06  30.0  3
 0Z4  Var_11    HD21  CD2  CG1  CB1    57.44  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
 0Z4  chir_01  CA   N   C    CB  positiv
 0Z4  chir_02  CA1  N1  CB1  C3  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
 0Z4  plan-1  C11   0.020
 0Z4  plan-1  N11   0.020
 0Z4  plan-1  C21   0.020
 0Z4  plan-1  C31   0.020
 0Z4  plan-1  C4    0.020
 0Z4  plan-1  C5    0.020
 0Z4  plan-1  C6    0.020
 0Z4  plan-1  C1'   0.020
 0Z4  plan-1  H2    0.020
 0Z4  plan-1  H3    0.020
 0Z4  plan-1  H5    0.020
 0Z4  plan-1  H6    0.020
 0Z4  plan-2  C1    0.020
 0Z4  plan-2  C2    0.020
 0Z4  plan-2  O     0.020
 0Z4  plan-2  N     0.020
 0Z4  plan-2  CA    0.020
 0Z4  plan-2  H     0.020
 0Z4  plan-3  CA    0.020
 0Z4  plan-3  C     0.020
 0Z4  plan-3  O1    0.020
 0Z4  plan-3  N1    0.020
 0Z4  plan-3  CA1   0.020
 0Z4  plan-3  H1    0.020
 0Z4  plan-4  CA1   0.020
 0Z4  plan-4  C3    0.020
 0Z4  plan-4  O2    0.020
 0Z4  plan-4  C11   0.020
 0Z4  plan-4  N11   0.020
 0Z4  plan-4  HN11  0.020

