# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 22 11:21:10 2020
#   Inital geometry file: a 199 line input string
#   Ligand name: (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(NC(=O)\C(=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(=C\[C@H](C)[C@H]1O)C)C)C2=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
 GDM  GDM  '(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate'  ligand  80  40  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GDM
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
 GDM  O1    O  O     0  -0.440   1.5756   0.6535  -1.4826
 GDM  O2    O  O2    0  -0.481   1.5225   2.1522   4.2590
 GDM  O3    O  O2    0  -0.490   0.6218  -0.1046   5.3040
 GDM  O4    O  O     0  -0.511  -0.1718  -2.2201   5.2549
 GDM  O5    O  OH1   0  -0.678  -4.8329  -0.6368   0.6918
 GDM  O6    O  O2    0  -0.472  -1.4673   0.5088   0.2016
 GDM  N1    N  NH1   0  -0.748   2.8894  -0.7322  -2.6515
 GDM  N2    N  NH2   0  -0.831   0.3926  -1.2037   7.2023
 GDM  C1    C  C     0   0.556   2.5418  -0.0880  -1.4906
 GDM  C2    C  C     0  -0.062   3.3680  -0.3753  -0.2868
 GDM  C3    C  C1    0  -0.244   2.8830   0.1232   0.8646
 GDM  C4    C  C1    0  -0.239   3.4247  -0.0387   2.1961
 GDM  C5    C  C1    0  -0.227   2.8079   0.3709   3.3143
 GDM  C6    C  CH1   0  -0.021   1.4630   1.0404   3.4035
 GDM  C7    C  CH1   0  -0.036   0.3892   0.0643   3.9040
 GDM  C8    C  C     0   0.086  -1.0244   0.5073   3.6218
 GDM  C9    C  C1    0  -0.195  -1.7624  -0.2679   2.8258
 GDM  C10   C  CH1   0  -0.338  -3.1925  -0.0638   2.4164
 GDM  C11   C  CH1   0   0.067  -3.4539  -0.6116   0.9990
 GDM  C12   C  CH1   0   0.058  -2.8026   0.2044  -0.1293
 GDM  C13   C  CH2   0  -0.438  -2.8114  -0.5813  -1.4409
 GDM  C14   C  CH1   0  -0.243  -2.0984   0.1097  -2.6036
 GDM  C15   C  CH2   0  -0.495  -1.8692  -0.8834  -3.7740
 GDM  C16   C  CR6   0  -0.075  -0.4836  -0.7696  -4.3213
 GDM  C17   C  CR6   0   0.217  -0.1506  -0.4321  -5.5762
 GDM  C18   C  CR6   0   0.355   1.2811  -0.3578  -6.0098
 GDM  C19   C  CR16  0  -0.440   2.3216  -0.4121  -4.9760
 GDM  C20   C  CR6   0   0.304   2.0007  -0.6918  -3.7101
 GDM  C21   C  CR6   0   0.361   0.6073  -1.1554  -3.4002
 GDM  C22   C  CH3   0  -0.772   4.5942  -1.2233  -0.4203
 GDM  C24   C  C     0   0.718   0.2371  -1.2579   5.8697
 GDM  C25   C  CH3   0  -0.731  -1.5007   1.7970   4.2238
 GDM  C26   C  CH3   0  -0.668  -4.0803  -0.7860   3.4393
 GDM  C27   C  CH3   0  -0.406  -1.1999   1.8666   0.4176
 GDM  C28   C  CH3   0  -0.675  -2.8295   1.3516  -3.1027
 GDM  C29   C  CH3   0  -0.425  -1.2676   1.1420  -6.9146
 GDM  HO5   H  HOH1  0   0.455  -5.2390  -1.3843   1.1390
 GDM  HN1   H  HNH1  0   0.431   3.8168  -1.1038  -2.7934
 GDM  HN21  H  HNH2  0   0.407   0.1126  -1.9869   7.7657
 GDM  HN22  H  HNH2  0   0.405   0.6717  -0.3602   7.6726
 GDM  H3    H  H     0   0.265   1.9696   0.6978   0.7787
 GDM  H4    H  H     0   0.263   4.3837  -0.5316   2.3050
 GDM  H5    H  H     0   0.269   3.3040   0.1976   4.2643
 GDM  H6    H  HCH1  0   0.230   1.1288   1.3543   2.4049
 GDM  H7    H  HCH1  0   0.265   0.5596  -0.8841   3.3869
 GDM  H9    H  H     0   0.220  -1.3175  -1.1991   2.4836
 GDM  H10   H  HCH1  0   0.232  -3.4511   1.0003   2.4322
 GDM  H11   H  HCH1  0   0.194  -3.0423  -1.6335   0.9650
 GDM  H12   H  HCH1  0   0.206  -3.3891   1.1293  -0.2371
 GDM  H131  H  HCH2  0   0.223  -2.3089  -1.5365  -1.2517
 GDM  H132  H  HCH2  0   0.228  -3.8407  -0.8225  -1.7201
 GDM  H14   H  HCH1  0   0.265  -1.1223   0.4271  -2.2296
 GDM  H151  H  HCH2  0   0.264  -2.0135  -1.9094  -3.4249
 GDM  H152  H  HCH2  0   0.258  -2.6058  -0.7255  -4.5617
 GDM  H19   H  HCR6  0   0.300   3.3359  -0.1766  -5.2744
 GDM  H221  H  HCH3  0   0.270   5.1026  -1.3519   0.5318
 GDM  H222  H  HCH3  0   0.259   4.3523  -2.2201  -0.7953
 GDM  H223  H  HCH3  0   0.258   5.3155  -0.7811  -1.1114
 GDM  H231  H  HCH3  0   0.240   2.1257   4.0802   4.3986
 GDM  H232  H  HCH3  0   0.213   3.2013   3.0691   3.4192
 GDM  H233  H  HCH3  0   0.206   1.6394   3.5931   2.7646
 GDM  H251  H  HCH3  0   0.236  -2.5755   1.9225   4.1093
 GDM  H252  H  HCH3  0   0.237  -1.2782   1.8455   5.2904
 GDM  H253  H  HCH3  0   0.240  -1.0215   2.6633   3.7644
 GDM  H261  H  HCH3  0   0.241  -3.8458  -0.4483   4.4482
 GDM  H262  H  HCH3  0   0.230  -5.1416  -0.5986   3.2725
 GDM  H263  H  HCH3  0   0.223  -3.9134  -1.8657   3.4113
 GDM  H271  H  HCH3  0   0.224  -0.1460   1.9622   0.6762
 GDM  H272  H  HCH3  0   0.212  -1.3789   2.4710  -0.4790
 GDM  H273  H  HCH3  0   0.208  -1.7911   2.2916   1.2360
 GDM  H281  H  HCH3  0   0.233  -2.3019   1.8025  -3.9460
 GDM  H282  H  HCH3  0   0.220  -3.8400   1.1085  -3.4387
 GDM  H283  H  HCH3  0   0.231  -2.9106   2.1208  -2.3331
 GDM  H291  H  HCH3  0   0.250  -2.0100   1.1404  -7.7084
 GDM  H292  H  HCH3  0   0.232  -1.6448   1.7312  -6.0759
 GDM  H293  H  HCH3  0   0.235  -0.3523   1.6022  -7.2882
 GDM  C23   C  CH3   0  -0.405   2.1549   3.2669   3.6755
 GDM  O7    O  O2    0  -0.469  -1.0735  -0.2182  -6.5301
 GDM  O8    O  O     0  -0.389   1.5585  -0.1999  -7.1806
 GDM  O9    O  O     0  -0.350   0.4102  -1.8749  -2.4502

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
 GDM  O1   C1    double  1.218  0.020  1.218
 GDM  O2   C6    single  1.404  0.020  1.404
 GDM  O2   C23   single  1.408  0.020  1.408
 GDM  O3   C7    single  1.429  0.020  1.429
 GDM  O3   C24   single  1.341  0.020  1.341
 GDM  O4   C24   double  1.213  0.020  1.213
 GDM  O5   C11   single  1.413  0.020  1.413
 GDM  O5   HO5   single  0.850  0.020  0.980
 GDM  O6   C12   single  1.409  0.020  1.409
 GDM  O6   C27   single  1.401  0.020  1.401
 GDM  O7   C17   single  1.344  0.020  1.344
 GDM  O7   C29   single  1.427  0.020  1.427
 GDM  O8   C18   double  1.214  0.020  1.214
 GDM  O9   C21   double  1.208  0.020  1.208
 GDM  N1   C1    single  1.372  0.020  1.372
 GDM  N1   C20   single  1.383  0.020  1.383
 GDM  N1   HN1   single  0.860  0.020  1.020
 GDM  N2   C24   single  1.343  0.020  1.343
 GDM  N2   HN21  single  0.860  0.020  1.020
 GDM  N2   HN22  single  0.860  0.020  1.020
 GDM  C1   C2    single  1.488  0.020  1.488
 GDM  C2   C3    double  1.345  0.020  1.345
 GDM  C2   C22   single  1.497  0.020  1.497
 GDM  C3   C4    single  1.447  0.020  1.447
 GDM  C3   H3    single  0.930  0.020  1.080
 GDM  C4   C5    double  1.341  0.020  1.341
 GDM  C4   H4    single  0.930  0.020  1.080
 GDM  C5   C6    single  1.505  0.020  1.505
 GDM  C5   H5    single  0.930  0.020  1.080
 GDM  C6   C7    single  1.535  0.020  1.535
 GDM  C6   H6    single  0.970  0.020  1.090
 GDM  C7   C8    single  1.508  0.020  1.508
 GDM  C7   H7    single  0.970  0.020  1.090
 GDM  C8   C9    double  1.334  0.020  1.334
 GDM  C8   C25   single  1.501  0.020  1.501
 GDM  C9   C10   single  1.502  0.020  1.502
 GDM  C9   H9    single  0.930  0.020  1.080
 GDM  C10  C11   single  1.542  0.020  1.542
 GDM  C10  C26   single  1.535  0.020  1.535
 GDM  C10  H10   single  0.970  0.020  1.090
 GDM  C11  C12   single  1.537  0.020  1.537
 GDM  C11  H11   single  0.970  0.020  1.090
 GDM  C12  C13   single  1.529  0.020  1.529
 GDM  C12  H12   single  0.970  0.020  1.090
 GDM  C13  C14   single  1.529  0.020  1.529
 GDM  C13  H131  single  0.970  0.020  1.090
 GDM  C13  H132  single  0.970  0.020  1.090
 GDM  C14  C15   single  1.552  0.020  1.552
 GDM  C14  C28   single  1.525  0.020  1.525
 GDM  C14  H14   single  0.970  0.020  1.090
 GDM  C15  C16   single  1.494  0.020  1.494
 GDM  C15  H151  single  0.970  0.020  1.090
 GDM  C15  H152  single  0.970  0.020  1.090
 GDM  C16  C17   double  1.341  0.020  1.341
 GDM  C16  C21   single  1.479  0.020  1.479
 GDM  C17  C18   single  1.498  0.020  1.498
 GDM  C18  C19   single  1.468  0.020  1.468
 GDM  C19  C20   double  1.336  0.020  1.336
 GDM  C19  H19   single  0.930  0.020  1.080
 GDM  C20  C21   single  1.501  0.020  1.501
 GDM  C22  H221  single  0.970  0.020  1.090
 GDM  C22  H222  single  0.970  0.020  1.090
 GDM  C22  H223  single  0.970  0.020  1.090
 GDM  C23  H231  single  0.970  0.020  1.090
 GDM  C23  H232  single  0.970  0.020  1.090
 GDM  C23  H233  single  0.970  0.020  1.090
 GDM  C25  H251  single  0.970  0.020  1.090
 GDM  C25  H252  single  0.970  0.020  1.090
 GDM  C25  H253  single  0.970  0.020  1.090
 GDM  C26  H261  single  0.970  0.020  1.090
 GDM  C26  H262  single  0.970  0.020  1.090
 GDM  C26  H263  single  0.970  0.020  1.090
 GDM  C27  H271  single  0.970  0.020  1.090
 GDM  C27  H272  single  0.970  0.020  1.090
 GDM  C27  H273  single  0.970  0.020  1.090
 GDM  C28  H281  single  0.970  0.020  1.090
 GDM  C28  H282  single  0.970  0.020  1.090
 GDM  C28  H283  single  0.970  0.020  1.090
 GDM  C29  H291  single  0.970  0.020  1.090
 GDM  C29  H292  single  0.970  0.020  1.090
 GDM  C29  H293  single  0.970  0.020  1.090

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
 GDM  C23   O2   C6    113.16  3.000
 GDM  C24   O3   C7    117.92  3.000
 GDM  HO5   O5   C11   108.97  3.000
 GDM  C27   O6   C12   115.25  3.000
 GDM  HN1   N1   C20   119.58  3.000
 GDM  HN1   N1   C1    121.64  3.000
 GDM  C20   N1   C1    118.10  3.000
 GDM  HN22  N2   HN21  117.98  3.000
 GDM  HN22  N2   C24   122.03  3.000
 GDM  HN21  N2   C24   119.53  3.000
 GDM  C2    C1   N1    116.94  3.000
 GDM  C2    C1   O1    123.55  3.000
 GDM  N1    C1   O1    119.49  3.000
 GDM  C22   C2   C3    125.56  3.000
 GDM  C22   C2   C1    119.48  3.000
 GDM  C3    C2   C1    114.88  3.000
 GDM  H3    C3   C4    116.64  3.000
 GDM  H3    C3   C2    115.66  3.000
 GDM  C4    C3   C2    127.69  3.000
 GDM  H4    C4   C5    117.52  3.000
 GDM  H4    C4   C3    118.34  3.000
 GDM  C5    C4   C3    124.13  3.000
 GDM  H5    C5   C6    115.32  3.000
 GDM  H5    C5   C4    118.08  3.000
 GDM  C6    C5   C4    126.60  3.000
 GDM  H6    C6   C7    105.38  3.000
 GDM  H6    C6   C5    110.19  3.000
 GDM  C7    C6   C5    111.20  3.000
 GDM  H6    C6   O2    109.90  3.000
 GDM  C7    C6   O2    109.54  3.000
 GDM  C5    C6   O2    110.51  3.000
 GDM  H7    C7   C8    108.20  3.000
 GDM  H7    C7   C6    106.75  3.000
 GDM  C8    C7   C6    114.07  3.000
 GDM  H7    C7   O3    109.60  3.000
 GDM  C8    C7   O3    111.75  3.000
 GDM  C6    C7   O3    106.31  3.000
 GDM  C25   C8   C9    124.28  3.000
 GDM  C25   C8   C7    118.35  3.000
 GDM  C9    C8   C7    117.36  3.000
 GDM  H9    C9   C10   114.86  3.000
 GDM  H9    C9   C8    117.33  3.000
 GDM  C10   C9   C8    127.64  3.000
 GDM  H10   C10  C26   108.12  3.000
 GDM  H10   C10  C11   108.57  3.000
 GDM  C26   C10  C11   110.33  3.000
 GDM  H10   C10  C9    110.67  3.000
 GDM  C26   C10  C9    107.77  3.000
 GDM  C11   C10  C9    111.33  3.000
 GDM  H11   C11  C12   108.14  3.000
 GDM  H11   C11  C10   107.12  3.000
 GDM  C12   C11  C10   114.47  3.000
 GDM  H11   C11  O5    109.95  3.000
 GDM  C12   C11  O5    105.27  3.000
 GDM  C10   C11  O5    111.82  3.000
 GDM  H12   C12  C13   110.17  3.000
 GDM  H12   C12  C11   106.99  3.000
 GDM  C13   C12  C11   110.76  3.000
 GDM  H12   C12  O6    110.27  3.000
 GDM  C13   C12  O6    108.54  3.000
 GDM  C11   C12  O6    110.11  3.000
 GDM  H132  C13  H131  106.47  3.000
 GDM  H132  C13  C14   110.15  3.000
 GDM  H131  C13  C14   108.15  3.000
 GDM  H132  C13  C12   109.74  3.000
 GDM  H131  C13  C12   107.29  3.000
 GDM  C14   C13  C12   114.67  3.000
 GDM  H14   C14  C28   107.69  3.000
 GDM  H14   C14  C15   108.19  3.000
 GDM  C28   C14  C15   110.19  3.000
 GDM  H14   C14  C13   106.72  3.000
 GDM  C28   C14  C13   113.16  3.000
 GDM  C15   C14  C13   110.68  3.000
 GDM  H152  C15  H151  106.11  3.000
 GDM  H152  C15  C16   110.55  3.000
 GDM  H151  C15  C16   108.11  3.000
 GDM  H152  C15  C14   110.64  3.000
 GDM  H151  C15  C14   109.89  3.000
 GDM  C16   C15  C14   111.37  3.000
 GDM  C21   C16  C17   117.72  3.000
 GDM  C21   C16  C15   115.85  3.000
 GDM  C17   C16  C15   126.30  3.000
 GDM  C18   C17  C16   121.37  3.000
 GDM  C18   C17  O7    116.29  3.000
 GDM  C16   C17  O7    122.24  3.000
 GDM  C19   C18  C17   118.16  3.000
 GDM  C19   C18  O8    121.49  3.000
 GDM  C17   C18  O8    120.28  3.000
 GDM  H19   C19  C20   122.11  3.000
 GDM  H19   C19  C18   117.50  3.000
 GDM  C20   C19  C18   120.33  3.000
 GDM  C21   C20  C19   118.91  3.000
 GDM  C21   C20  N1    115.44  3.000
 GDM  C19   C20  N1    125.27  3.000
 GDM  C20   C21  C16   118.40  3.000
 GDM  C20   C21  O9    119.86  3.000
 GDM  C16   C21  O9    121.66  3.000
 GDM  H223  C22  H222  107.36  3.000
 GDM  H223  C22  H221  107.05  3.000
 GDM  H222  C22  H221  107.24  3.000
 GDM  H223  C22  C2    111.59  3.000
 GDM  H222  C22  C2    111.49  3.000
 GDM  H221  C22  C2    111.84  3.000
 GDM  N2    C24  O4    125.04  3.000
 GDM  N2    C24  O3    110.54  3.000
 GDM  O4    C24  O3    124.42  3.000
 GDM  H253  C25  H252  106.67  3.000
 GDM  H253  C25  H251  107.33  3.000
 GDM  H252  C25  H251  107.41  3.000
 GDM  H253  C25  C8    111.96  3.000
 GDM  H252  C25  C8    111.45  3.000
 GDM  H251  C25  C8    111.74  3.000
 GDM  H263  C26  H262  108.33  3.000
 GDM  H263  C26  H261  107.28  3.000
 GDM  H262  C26  H261  107.33  3.000
 GDM  H263  C26  C10   111.06  3.000
 GDM  H262  C26  C10   112.34  3.000
 GDM  H261  C26  C10   110.29  3.000
 GDM  H273  C27  H272  108.00  3.000
 GDM  H273  C27  H271  108.11  3.000
 GDM  H272  C27  H271  107.69  3.000
 GDM  H273  C27  O6    112.84  3.000
 GDM  H272  C27  O6    112.17  3.000
 GDM  H271  C27  O6    107.84  3.000
 GDM  H283  C28  H282  107.77  3.000
 GDM  H283  C28  H281  106.83  3.000
 GDM  H282  C28  H281  107.53  3.000
 GDM  H283  C28  C14   112.26  3.000
 GDM  H282  C28  C14   111.28  3.000
 GDM  H281  C28  C14   110.93  3.000
 GDM  H293  C29  H292  108.98  3.000
 GDM  H293  C29  H291  108.89  3.000
 GDM  H292  C29  H291  109.01  3.000
 GDM  H293  C29  O7    112.37  3.000
 GDM  H292  C29  O7    110.76  3.000
 GDM  H291  C29  O7    106.76  3.000
 GDM  H233  C23  H232  107.98  3.000
 GDM  H233  C23  H231  108.48  3.000
 GDM  H232  C23  H231  108.42  3.000
 GDM  H233  C23  O2    111.63  3.000
 GDM  H232  C23  O2    112.52  3.000
 GDM  H231  C23  O2    107.70  3.000
 GDM  C29   O7   C17   115.87  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
 GDM  CONST_01  C20   N1   C1   C2    180.00   0.0  0
 GDM  CONST_02  C20   N1   C1   O1      0.00   0.0  0
 GDM  Var_01    C4    C3   C2   C1    177.05   0.0  0
 GDM  Var_02    C6    C5   C4   C3      0.96   0.0  0
 GDM  Var_03    C10   C9   C8   C7    178.71   0.0  0
 GDM  Var_04    C3    C2   C1   N1   -170.96  30.0  1
 GDM  Var_05    C19   C20  N1   C1    133.13  30.0  1
 GDM  Var_06    C5    C4   C3   C2   -172.66  30.0  1
 GDM  Var_07    C17   C16  C15  C14  -119.14  30.0  1
 GDM  Var_08    H3    C3   C2   C1     -1.79   0.0  0
 GDM  Var_09    H4    C4   C5   C6   -178.30   0.0  0
 GDM  Var_10    H221  C22  C2   C1    179.92  30.0  3
 GDM  Var_11    H251  C25  C8   C7   -169.42  30.0  3
 GDM  Var_12    H231  C23  O2   C6    178.34  30.0  3
 GDM  Var_13    H271  C27  O6   C12   179.24  30.0  3
 GDM  Var_14    H291  C29  O7   C17   178.04  30.0  3
 GDM  Var_15    HN21  N2   C24  O3    177.75  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
 GDM  chir_01  C6   O2   C5   C7   negativ
 GDM  chir_02  C7   O3   C6   C8   positiv
 GDM  chir_03  C10  C9   C11  C26  negativ
 GDM  chir_04  C11  O5   C12  C10  negativ
 GDM  chir_05  C12  O6   C13  C11  negativ
 GDM  chir_06  C14  C13  C15  C28  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
 GDM  plan-1  N1   0.020
 GDM  plan-1  C15  0.020
 GDM  plan-1  C16  0.020
 GDM  plan-1  C17  0.020
 GDM  plan-1  C18  0.020
 GDM  plan-1  C19  0.020
 GDM  plan-1  C20  0.020
 GDM  plan-1  C21  0.020
 GDM  plan-1  H19  0.020
 GDM  plan-1  O7   0.020
 GDM  plan-1  O8   0.020
 GDM  plan-1  O9   0.020
 GDM  plan-2  C1   0.020
 GDM  plan-2  C2   0.020
 GDM  plan-2  C3   0.020
 GDM  plan-2  C4   0.020
 GDM  plan-2  C22  0.020
 GDM  plan-2  H3   0.020
 GDM  plan-3  C3   0.020
 GDM  plan-3  C4   0.020
 GDM  plan-3  C5   0.020
 GDM  plan-3  C6   0.020
 GDM  plan-3  H4   0.020
 GDM  plan-3  H5   0.020
 GDM  plan-4  C7   0.020
 GDM  plan-4  C8   0.020
 GDM  plan-4  C9   0.020
 GDM  plan-4  C10  0.020
 GDM  plan-4  C25  0.020
 GDM  plan-4  H9   0.020
 GDM  plan-5  O1   0.020
 GDM  plan-5  N1   0.020
 GDM  plan-5  C1   0.020
 GDM  plan-5  C2   0.020
 GDM  plan-5  C20  0.020
 GDM  plan-5  HN1  0.020
 GDM  plan-6  O3   0.020
 GDM  plan-6  O4   0.020
 GDM  plan-6  N2   0.020
 GDM  plan-6  C24  0.020

