# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 10:20:15 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-L-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
#
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
 ALD  ALD  N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-L-leucinamide  ligand  77  34  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ALD
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
 ALD  C9    C  C     0   0.763   3.2461   0.9421   0.3459
 ALD  O31   O  O     0  -0.520   3.2414   1.7825   1.2228
 ALD  O8    O  O2    0  -0.479   4.3571   0.4102  -0.1735
 ALD  C7    C  CH2   0  -0.240   5.6064   0.8843   0.3439
 ALD  C3    C  CR6   0   0.076   6.6888   0.1696  -0.4060
 ALD  C4    C  CR16  0  -0.291   7.2164   0.7146  -1.5730
 ALD  C5    C  CR16  0  -0.242   8.2043   0.0440  -2.2813
 ALD  C6    C  CR16  0  -0.262   8.6720  -1.1829  -1.8280
 ALD  C1    C  CR16  0  -0.242   8.1498  -1.7345  -0.6649
 ALD  C2    C  CR16  0  -0.289   7.1624  -1.0608   0.0406
 ALD  N10   N  NH1   0  -0.661   2.1496   0.4055  -0.2222
 ALD  C11   C  CH1   0  -0.207   0.8226   0.9149   0.0408
 ALD  C12   C  C     0   0.566  -0.1548  -0.2463  -0.0898
 ALD  O32   O  O     0  -0.486  -0.1597  -0.9400  -1.0965
 ALD  C30   C  CH2   0  -0.400   0.4455   2.0257  -0.9466
 ALD  C31   C  CH1   0  -0.260  -0.9491   2.6323  -0.7794
 ALD  C32   C  CH3   0  -0.655  -1.1577   3.2471   0.6009
 ALD  C33   C  CH3   0  -0.653  -1.1700   3.6796  -1.8668
 ALD  N13   N  NH1   0  -0.621  -0.9899  -0.4081   0.9446
 ALD  C14   C  CH1   0  -0.255  -2.1078  -1.3223   0.9579
 ALD  C15   C  C     0   0.591  -3.3827  -0.5013   1.1450
 ALD  O34   O  O     0  -0.499  -3.4267   0.3874   1.9852
 ALD  C24   C  CH2   0  -0.400  -2.0003  -2.3477   2.0899
 ALD  C25   C  CH1   0  -0.237  -0.7667  -3.2482   2.0266
 ALD  C26   C  CH3   0  -0.651  -0.7138  -4.1287   3.2719
 ALD  C27   C  CH3   0  -0.669  -0.7413  -4.1092   0.7675
 ALD  N16   N  NH1   0  -0.622  -4.4013  -0.8486   0.3530
 ALD  C17   C  CH1   0  -0.140  -5.7174  -0.2387   0.3843
 ALD  C22   C  CH2   0  -0.135  -6.7230  -1.1595   1.0605
 ALD  C18   C  CH2   0  -0.410  -6.1503   0.1764  -1.0219
 ALD  C19   C  CH1   0  -0.231  -5.1758   1.0960  -1.7598
 ALD  C20   C  CH3   0  -0.649  -5.7267   1.4187  -3.1457
 ALD  C21   C  CH3   0  -0.677  -4.8880   2.3798  -0.9874
 ALD  O33   O  OH1   0  -0.673  -6.8352  -2.3506   0.3177
 ALD  H71   H  HCH2  0   0.248   5.6862   1.9641   0.2026
 ALD  H72   H  HCH2  0   0.248   5.6731   0.6762   1.4137
 ALD  H4    H  HCR6  0   0.255   6.8580   1.6742  -1.9267
 ALD  H5    H  HCR6  0   0.258   8.6102   0.4800  -3.1848
 ALD  H6    H  HCR6  0   0.259   9.4436  -1.7063  -2.3775
 ALD  H1    H  HCR6  0   0.259   8.5131  -2.6889  -0.3067
 ALD  H2    H  HCR6  0   0.255   6.7621  -1.4932   0.9504
 ALD  HNA   H  HNH1  0   0.399   2.2635  -0.1930  -1.0270
 ALD  H11   H  HCH1  0   0.272   0.8141   1.3083   1.0581
 ALD  H301  H  HCH2  0   0.238   1.1919   2.8209  -0.8462
 ALD  H302  H  HCH2  0   0.233   0.5491   1.6299  -1.9615
 ALD  H31   H  HCH1  0   0.228  -1.7032   1.8469  -0.9171
 ALD  H321  H  HCH3  0   0.231  -2.1272   3.7447   0.6543
 ALD  H322  H  HCH3  0   0.221  -1.1408   2.5044   1.3987
 ALD  H323  H  HCH3  0   0.218  -0.3892   3.9931   0.8174
 ALD  H331  H  HCH3  0   0.226  -1.0672   3.2485  -2.8639
 ALD  H332  H  HCH3  0   0.230  -2.1664   4.1179  -1.7954
 ALD  H333  H  HCH3  0   0.218  -0.4445   4.4917  -1.7780
 ALD  HND   H  HNH1  0   0.402  -0.9040   0.2082   1.7384
 ALD  H14   H  HCH1  0   0.281  -2.1245  -1.8342  -0.0045
 ALD  H241  H  HCH2  0   0.238  -2.0110  -1.8157   3.0464
 ALD  H242  H  HCH2  0   0.234  -2.9022  -2.9697   2.0706
 ALD  H25   H  HCH1  0   0.223   0.1230  -2.6088   2.0284
 ALD  H261  H  HCH3  0   0.214  -1.5768  -4.7978   3.3120
 ALD  H262  H  HCH3  0   0.228   0.1850  -4.7474   3.2768
 ALD  H263  H  HCH3  0   0.225  -0.7127  -3.5329   4.1864
 ALD  H271  H  HCH3  0   0.214  -1.6312  -4.7417   0.7145
 ALD  H272  H  HCH3  0   0.235  -0.6981  -3.5126  -0.1438
 ALD  H273  H  HCH3  0   0.229   0.1308  -4.7651   0.7662
 ALD  HNG   H  HNH1  0   0.399  -4.2646  -1.6071  -0.2972
 ALD  H17   H  HCH1  0   0.262  -5.6476   0.6491   1.0141
 ALD  H221  H  HCH2  0   0.209  -6.3833  -1.3544   2.0854
 ALD  H222  H  HCH2  0   0.198  -7.6820  -0.6294   1.1325
 ALD  H181  H  HCH2  0   0.231  -6.3249  -0.7170  -1.6288
 ALD  H182  H  HCH2  0   0.221  -7.1198   0.6798  -0.9361
 ALD  H19   H  HCH1  0   0.216  -4.2322   0.5552  -1.8948
 ALD  H201  H  HCH3  0   0.225  -5.0251   2.0285  -3.7173
 ALD  H202  H  HCH3  0   0.222  -5.9227   0.5105  -3.7188
 ALD  H203  H  HCH3  0   0.212  -6.6662   1.9728  -3.0737
 ALD  H211  H  HCH3  0   0.233  -4.3792   2.1919  -0.0417
 ALD  H212  H  HCH3  0   0.230  -4.2491   3.0473  -1.5687
 ALD  H213  H  HCH3  0   0.221  -5.8141   2.9174  -0.7667
 ALD  HOX   H  HOH1  0   0.461  -7.4217  -2.9482   0.7895

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
 ALD  C1   C2    aromatic  1.388  0.020  1.388
 ALD  C1   C6    aromatic  1.389  0.020  1.389
 ALD  C1   H1    single    0.930  0.020  1.080
 ALD  C2   C3    aromatic  1.392  0.020  1.392
 ALD  C2   H2    single    0.930  0.020  1.080
 ALD  C3   C4    aromatic  1.392  0.020  1.392
 ALD  C3   C7    single    1.498  0.020  1.498
 ALD  C4   C5    aromatic  1.388  0.020  1.388
 ALD  C4   H4    single    0.930  0.020  1.080
 ALD  C5   C6    aromatic  1.389  0.020  1.389
 ALD  C5   H5    single    0.930  0.020  1.080
 ALD  C6   H6    single    0.930  0.020  1.080
 ALD  C7   O8    single    1.433  0.020  1.433
 ALD  C7   H71   single    0.970  0.020  1.090
 ALD  C7   H72   single    0.970  0.020  1.090
 ALD  O8   C9    single    1.337  0.020  1.337
 ALD  C9   N10   single    1.347  0.020  1.347
 ALD  C9   O31   double    1.215  0.020  1.215
 ALD  N10  C11   single    1.446  0.020  1.446
 ALD  N10  HNA   single    0.860  0.020  1.020
 ALD  C11  C12   single    1.523  0.020  1.523
 ALD  C11  C30   single    1.533  0.020  1.533
 ALD  C11  H11   single    0.970  0.020  1.090
 ALD  C12  N13   single    1.339  0.020  1.339
 ALD  C12  O32   double    1.223  0.020  1.223
 ALD  N13  C14   single    1.444  0.020  1.444
 ALD  N13  HND   single    0.860  0.020  1.020
 ALD  C14  C15   single    1.528  0.020  1.528
 ALD  C14  C24   single    1.531  0.020  1.531
 ALD  C14  H14   single    0.970  0.020  1.090
 ALD  C15  N16   single    1.336  0.020  1.336
 ALD  C15  O34   double    1.224  0.020  1.224
 ALD  N16  C17   single    1.451  0.020  1.451
 ALD  N16  HNG   single    0.860  0.020  1.020
 ALD  C17  C18   single    1.529  0.020  1.529
 ALD  C17  C22   single    1.522  0.020  1.522
 ALD  C17  H17   single    0.970  0.020  1.090
 ALD  C18  C19   single    1.530  0.020  1.530
 ALD  C18  H181  single    0.970  0.020  1.090
 ALD  C18  H182  single    0.970  0.020  1.090
 ALD  C19  C20   single    1.526  0.020  1.526
 ALD  C19  C21   single    1.526  0.020  1.526
 ALD  C19  H19   single    0.970  0.020  1.090
 ALD  C20  H201  single    0.970  0.020  1.090
 ALD  C20  H202  single    0.970  0.020  1.090
 ALD  C20  H203  single    0.970  0.020  1.090
 ALD  C21  H211  single    0.970  0.020  1.090
 ALD  C21  H212  single    0.970  0.020  1.090
 ALD  C21  H213  single    0.970  0.020  1.090
 ALD  C22  O33   single    1.408  0.020  1.408
 ALD  C22  H221  single    0.970  0.020  1.090
 ALD  C22  H222  single    0.970  0.020  1.090
 ALD  C24  C25   single    1.529  0.020  1.529
 ALD  C24  H241  single    0.970  0.020  1.090
 ALD  C24  H242  single    0.970  0.020  1.090
 ALD  C25  C26   single    1.526  0.020  1.526
 ALD  C25  C27   single    1.526  0.020  1.526
 ALD  C25  H25   single    0.970  0.020  1.090
 ALD  C26  H261  single    0.970  0.020  1.090
 ALD  C26  H262  single    0.970  0.020  1.090
 ALD  C26  H263  single    0.970  0.020  1.090
 ALD  C27  H271  single    0.970  0.020  1.090
 ALD  C27  H272  single    0.970  0.020  1.090
 ALD  C27  H273  single    0.970  0.020  1.090
 ALD  C30  C31   single    1.530  0.020  1.530
 ALD  C30  H301  single    0.970  0.020  1.090
 ALD  C30  H302  single    0.970  0.020  1.090
 ALD  C31  C32   single    1.525  0.020  1.525
 ALD  C31  C33   single    1.526  0.020  1.526
 ALD  C31  H31   single    0.970  0.020  1.090
 ALD  C32  H321  single    0.970  0.020  1.090
 ALD  C32  H322  single    0.970  0.020  1.090
 ALD  C32  H323  single    0.970  0.020  1.090
 ALD  C33  H331  single    0.970  0.020  1.090
 ALD  C33  H332  single    0.970  0.020  1.090
 ALD  C33  H333  single    0.970  0.020  1.090
 ALD  O33  HOX   single    0.850  0.020  0.980

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
 ALD  N10   C9   O8    110.74  3.000
 ALD  N10   C9   O31   125.26  3.000
 ALD  O8    C9   O31   123.99  3.000
 ALD  C7    O8   C9    116.91  3.000
 ALD  H72   C7   H71   108.11  3.000
 ALD  H72   C7   C3    110.82  3.000
 ALD  H71   C7   C3    110.74  3.000
 ALD  H72   C7   O8    110.12  3.000
 ALD  H71   C7   O8    110.13  3.000
 ALD  C3    C7   O8    106.94  3.000
 ALD  C2    C3   C4    119.08  3.000
 ALD  C4    C3   C7    120.45  3.000
 ALD  C2    C3   C7    120.46  3.000
 ALD  H4    C4   C5    119.77  3.000
 ALD  H4    C4   C3    119.67  3.000
 ALD  C5    C4   C3    120.56  3.000
 ALD  H5    C5   C6    120.13  3.000
 ALD  H5    C5   C4    119.88  3.000
 ALD  C6    C5   C4    119.99  3.000
 ALD  H6    C6   C1    120.07  3.000
 ALD  H6    C6   C5    120.10  3.000
 ALD  C1    C6   C5    119.83  3.000
 ALD  H1    C1   C2    119.91  3.000
 ALD  H1    C1   C6    120.08  3.000
 ALD  C2    C1   C6    120.01  3.000
 ALD  H2    C2   C1    119.72  3.000
 ALD  H2    C2   C3    119.75  3.000
 ALD  C1    C2   C3    120.53  3.000
 ALD  HNA   N10  C11   117.23  3.000
 ALD  HNA   N10  C9    118.74  3.000
 ALD  C11   N10  C9    122.02  3.000
 ALD  H11   C11  C30   109.72  3.000
 ALD  H11   C11  C12   110.48  3.000
 ALD  C30   C11  C12   109.83  3.000
 ALD  H11   C11  N10   107.69  3.000
 ALD  C30   C11  N10   111.34  3.000
 ALD  C12   C11  N10   107.74  3.000
 ALD  N13   C12  O32   124.40  3.000
 ALD  O32   C12  C11   120.38  3.000
 ALD  N13   C12  C11   115.21  3.000
 ALD  H302  C30  H301  106.45  3.000
 ALD  H302  C30  C31   109.34  3.000
 ALD  H301  C30  C31   108.87  3.000
 ALD  H302  C30  C11   108.17  3.000
 ALD  H301  C30  C11   107.41  3.000
 ALD  C31   C30  C11   116.17  3.000
 ALD  H31   C31  C33   107.59  3.000
 ALD  H31   C31  C32   107.94  3.000
 ALD  C33   C31  C32   110.39  3.000
 ALD  H31   C31  C30   109.20  3.000
 ALD  C33   C31  C30   109.04  3.000
 ALD  C32   C31  C30   112.54  3.000
 ALD  H323  C32  H322  108.02  3.000
 ALD  H323  C32  H321  107.69  3.000
 ALD  H322  C32  H321  106.78  3.000
 ALD  H323  C32  C31   110.99  3.000
 ALD  H322  C32  C31   112.68  3.000
 ALD  H321  C32  C31   110.46  3.000
 ALD  H333  C33  H332  107.61  3.000
 ALD  H333  C33  H331  107.78  3.000
 ALD  H332  C33  H331  107.73  3.000
 ALD  H333  C33  C31   110.86  3.000
 ALD  H332  C33  C31   111.19  3.000
 ALD  H331  C33  C31   111.49  3.000
 ALD  HND   N13  C14   116.45  3.000
 ALD  HND   N13  C12   118.75  3.000
 ALD  C14   N13  C12   124.49  3.000
 ALD  H14   C14  C24   109.83  3.000
 ALD  H14   C14  C15   110.34  3.000
 ALD  C24   C14  C15   109.14  3.000
 ALD  H14   C14  N13   107.52  3.000
 ALD  C24   C14  N13   112.11  3.000
 ALD  C15   C14  N13   107.87  3.000
 ALD  N16   C15  O34   124.62  3.000
 ALD  O34   C15  C14   120.29  3.000
 ALD  N16   C15  C14   115.08  3.000
 ALD  H242  C24  H241  106.46  3.000
 ALD  H242  C24  C25   109.22  3.000
 ALD  H241  C24  C25   109.30  3.000
 ALD  H242  C24  C14   108.02  3.000
 ALD  H241  C24  C14   108.65  3.000
 ALD  C25   C24  C14   114.87  3.000
 ALD  H25   C25  C27   108.50  3.000
 ALD  H25   C25  C26   107.89  3.000
 ALD  C27   C25  C26   110.32  3.000
 ALD  H25   C25  C24   108.15  3.000
 ALD  C27   C25  C24   112.34  3.000
 ALD  C26   C25  C24   109.51  3.000
 ALD  H263  C26  H262  107.76  3.000
 ALD  H263  C26  H261  107.72  3.000
 ALD  H262  C26  H261  107.65  3.000
 ALD  H263  C26  C25   111.64  3.000
 ALD  H262  C26  C25   111.06  3.000
 ALD  H261  C26  C25   110.85  3.000
 ALD  H273  C27  H272  107.24  3.000
 ALD  H273  C27  H271  107.63  3.000
 ALD  H272  C27  H271  107.97  3.000
 ALD  H273  C27  C25   110.70  3.000
 ALD  H272  C27  C25   112.44  3.000
 ALD  H271  C27  C25   110.67  3.000
 ALD  HNG   N16  C17   116.94  3.000
 ALD  HNG   N16  C15   118.32  3.000
 ALD  C17   N16  C15   124.71  3.000
 ALD  H17   C17  C18   109.16  3.000
 ALD  H17   C17  C22   106.15  3.000
 ALD  C18   C17  C22   112.70  3.000
 ALD  H17   C17  N16   107.25  3.000
 ALD  C22   C17  N16   110.77  3.000
 ALD  C18   C17  N16   110.56  3.000
 ALD  H222  C22  H221  107.15  3.000
 ALD  H222  C22  O33   111.92  3.000
 ALD  H221  C22  O33   111.53  3.000
 ALD  H222  C22  C17   108.31  3.000
 ALD  H221  C22  C17   108.54  3.000
 ALD  O33   C22  C17   109.27  3.000
 ALD  H182  C18  H181  106.10  3.000
 ALD  H182  C18  C19   108.98  3.000
 ALD  H181  C18  C19   108.97  3.000
 ALD  H182  C18  C17   107.65  3.000
 ALD  H181  C18  C17   109.49  3.000
 ALD  C19   C18  C17   115.25  3.000
 ALD  H19   C19  C21   108.37  3.000
 ALD  H19   C19  C20   107.66  3.000
 ALD  C21   C19  C20   110.49  3.000
 ALD  H19   C19  C18   108.13  3.000
 ALD  C21   C19  C18   112.45  3.000
 ALD  C20   C19  C18   109.59  3.000
 ALD  H203  C20  H202  107.57  3.000
 ALD  H203  C20  H201  107.69  3.000
 ALD  H202  C20  H201  107.78  3.000
 ALD  H203  C20  C19   110.96  3.000
 ALD  H202  C20  C19   111.45  3.000
 ALD  H201  C20  C19   111.21  3.000
 ALD  H213  C21  H212  107.62  3.000
 ALD  H213  C21  H211  107.76  3.000
 ALD  H212  C21  H211  107.11  3.000
 ALD  H213  C21  C19   110.86  3.000
 ALD  H212  C21  C19   110.81  3.000
 ALD  H211  C21  C19   112.46  3.000
 ALD  HOX   O33  C22   108.40  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
 ALD  CONST_01  C6    C1   C2   C3      0.00   0.0  0
 ALD  CONST_02  C6    C5   C4   C3      0.00   0.0  0
 ALD  CONST_03  C1    C2   C3   C4      0.00   0.0  0
 ALD  CONST_04  C1    C6   C5   C4      0.00   0.0  0
 ALD  CONST_05  C2    C3   C4   C5      0.00   0.0  0
 ALD  CONST_06  C2    C1   C6   C5      0.00   0.0  0
 ALD  CONST_07  C1    C2   C3   C7    180.00   0.0  0
 ALD  CONST_08  C5    C4   C3   C7    180.00   0.0  0
 ALD  CONST_09  H1    C1   C2   C3    180.00   0.0  0
 ALD  CONST_10  H5    C5   C4   C3    180.00   0.0  0
 ALD  CONST_11  H2    C2   C3   C4    180.00   0.0  0
 ALD  CONST_12  H6    C6   C5   C4    180.00   0.0  0
 ALD  CONST_13  H4    C4   C5   C6    180.00   0.0  0
 ALD  CONST_14  C14   N13  C12  C11   180.00   0.0  0
 ALD  CONST_15  C14   N13  C12  O32     0.00   0.0  0
 ALD  CONST_16  C17   N16  C15  C14   180.00   0.0  0
 ALD  CONST_17  C17   N16  C15  O34     0.00   0.0  0
 ALD  CONST_18  HND   N13  C12  C11     0.00   0.0  0
 ALD  CONST_19  HNG   N16  C15  C14     0.00   0.0  0
 ALD  Var_01    C2    C3   C7   O8    -88.08  30.0  2
 ALD  Var_02    C3    C7   O8   C9   -178.83  30.0  1
 ALD  Var_03    C11   N10  C9   O31     8.40  30.0  2
 ALD  Var_04    N10   C9   O8   C7   -179.69  30.0  3
 ALD  Var_05    C32   C31  C30  C11    59.06  30.0  3
 ALD  Var_06    C26   C25  C24  C14   174.80  30.0  3
 ALD  Var_07    C20   C19  C18  C17   179.56  30.0  3
 ALD  Var_08    H321  C32  C31  C30   175.06  30.0  3
 ALD  Var_09    H331  C33  C31  C30    58.32  30.0  3
 ALD  Var_10    H261  C26  C25  C24    63.21  30.0  3
 ALD  Var_11    H271  C27  C25  C24   -58.80  30.0  3
 ALD  Var_12    H201  C20  C19  C18  -176.80  30.0  3
 ALD  Var_13    H211  C21  C19  C18    64.28  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
 ALD  chir_01  C11  N10  C12  C30  positiv
 ALD  chir_02  C14  N13  C15  C24  positiv
 ALD  chir_03  C17  N16  C18  C22  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
 ALD  plan-1  C7   0.020
 ALD  plan-1  C3   0.020
 ALD  plan-1  C4   0.020
 ALD  plan-1  C5   0.020
 ALD  plan-1  C6   0.020
 ALD  plan-1  C1   0.020
 ALD  plan-1  C2   0.020
 ALD  plan-1  H4   0.020
 ALD  plan-1  H5   0.020
 ALD  plan-1  H6   0.020
 ALD  plan-1  H1   0.020
 ALD  plan-1  H2   0.020
 ALD  plan-2  C11  0.020
 ALD  plan-2  C12  0.020
 ALD  plan-2  O32  0.020
 ALD  plan-2  N13  0.020
 ALD  plan-2  C14  0.020
 ALD  plan-2  HND  0.020
 ALD  plan-3  C14  0.020
 ALD  plan-3  C15  0.020
 ALD  plan-3  O34  0.020
 ALD  plan-3  N16  0.020
 ALD  plan-3  C17  0.020
 ALD  plan-3  HNG  0.020
 ALD  plan-4  C9   0.020
 ALD  plan-4  O31  0.020
 ALD  plan-4  O8   0.020
 ALD  plan-4  N10  0.020

