# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 24 02:04:36 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: (1S)-2-hydroxy-1-[(nonanoyloxy)methyl]ethyl tetradecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCC
#
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
 1EM  1EM  '(1S)-2-hydroxy-1-[(nonanoyloxy)methyl]ethyl tetradecanoate'  ligand  81  31  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1EM
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
 1EM  O11   O  O     0  -0.446   5.5644   8.5030   -4.7266
 1EM  C11   C  C     0   0.609   6.2213   8.4148   -5.7326
 1EM  C12   C  CH2   0  -0.590   7.5620   7.7436   -5.8463
 1EM  C13   C  CH2   0  -0.424   8.1047   7.2269   -4.5242
 1EM  C14   C  CH2   0  -0.418   9.4789   6.5898   -4.6866
 1EM  C15   C  CH2   0  -0.417  10.0263   6.0147   -3.3871
 1EM  C16   C  CH2   0  -0.413  11.4195   5.4185   -3.5410
 1EM  C17   C  CH2   0  -0.412  11.9733   4.8359   -2.2476
 1EM  C18   C  CH2   0  -0.422  13.3824   4.2751   -2.3933
 1EM  C19   C  CH3   0  -0.669  13.9150   3.6721   -1.1014
 1EM  O21   O  O     0  -0.451   4.5085  12.7288   -7.5229
 1EM  C21   C  C     0   0.581   5.4166  12.3004   -8.1913
 1EM  C22   C  CH2   0  -0.552   6.6426  13.0912   -8.5556
 1EM  C23   C  CH2   0  -0.438   7.5160  13.3434   -7.3218
 1EM  C24   C  CH2   0  -0.425   8.0245  12.0631   -6.6714
 1EM  C25   C  CH2   0  -0.408   9.0127  12.3098   -5.5388
 1EM  C26   C  CH2   0  -0.418   9.5136  11.0119   -4.9193
 1EM  C27   C  CH2   0  -0.407  10.5392  11.2017   -3.8101
 1EM  C28   C  CH2   0  -0.419  11.0427   9.8761   -3.2547
 1EM  C29   C  CH2   0  -0.406  12.0876  10.0197   -2.1565
 1EM  C30   C  CH2   0  -0.418  12.5779   8.6772   -1.6306
 1EM  C31   C  CH2   0  -0.405  13.6481   8.7905   -0.5532
 1EM  C32   C  CH2   0  -0.413  14.1423   7.4373   -0.0592
 1EM  C33   C  CH2   0  -0.414  15.2089   7.5338    1.0239
 1EM  C34   C  CH3   0  -0.665  15.6934   6.1731    1.5049
 1EM  C41   C  CH2   0  -0.210   4.5623   9.5684   -6.9600
 1EM  O41   O  O2    0  -0.462   5.8269   8.9110   -6.9032
 1EM  C42   C  CH1   0  -0.070   4.3931  10.1470   -8.3491
 1EM  O42   O  O2    0  -0.463   5.4603  11.0543   -8.6582
 1EM  C43   C  CH2   0  -0.168   4.4000   9.0938   -9.4472
 1EM  O43   O  OH1   0  -0.662   4.1138   9.6393  -10.7103
 1EM  H121  H  HCH2  0   0.268   8.2643   8.4475   -6.3039
 1EM  H122  H  HCH2  0   0.281   7.4660   6.9248   -6.5675
 1EM  H131  H  HCH2  0   0.225   8.1707   8.0475   -3.8032
 1EM  H132  H  HCH2  0   0.228   7.4123   6.4961   -4.0976
 1EM  H141  H  HCH2  0   0.212  10.1804   7.3360   -5.0767
 1EM  H142  H  HCH2  0   0.215   9.4285   5.7972   -5.4414
 1EM  H151  H  HCH2  0   0.212  10.0543   6.8016   -2.6246
 1EM  H152  H  HCH2  0   0.209   9.3402   5.2489   -3.0084
 1EM  H161  H  HCH2  0   0.208  11.4010   4.6410   -4.3129
 1EM  H162  H  HCH2  0   0.206  12.1006   6.1948   -3.9079
 1EM  H171  H  HCH2  0   0.206  11.3039   4.0475   -1.8847
 1EM  H172  H  HCH2  0   0.212  11.9763   5.6124   -1.4742
 1EM  H181  H  HCH2  0   0.208  14.0521   5.0731   -2.7308
 1EM  H182  H  HCH2  0   0.211  13.3939   3.5171   -3.1828
 1EM  H191  H  HCH3  0   0.216  13.2980   2.8334   -0.7729
 1EM  H192  H  HCH3  0   0.222  13.9228   4.4093   -0.2968
 1EM  H193  H  HCH3  0   0.224  14.9356   3.3049   -1.2182
 1EM  H221  H  HCH2  0   0.279   6.3159  14.0459   -8.9729
 1EM  H222  H  HCH2  0   0.256   7.2215  12.5733   -9.3209
 1EM  H231  H  HCH2  0   0.231   6.9581  13.9373   -6.5933
 1EM  H232  H  HCH2  0   0.240   8.3644  13.9568   -7.6359
 1EM  H241  H  HCH2  0   0.217   8.4960  11.4291   -7.4297
 1EM  H242  H  HCH2  0   0.214   7.1814  11.4862   -6.2769
 1EM  H251  H  HCH2  0   0.211   9.8639  12.8865   -5.9171
 1EM  H252  H  HCH2  0   0.212   8.5418  12.9291   -4.7682
 1EM  H261  H  HCH2  0   0.207   8.6607  10.4483   -4.5242
 1EM  H262  H  HCH2  0   0.207   9.9506  10.3860   -5.7054
 1EM  H271  H  HCH2  0   0.208  10.1016  11.7975   -3.0018
 1EM  H272  H  HCH2  0   0.207  11.3864  11.7823   -4.1918
 1EM  H281  H  HCH2  0   0.207  11.4600   9.2812   -4.0744
 1EM  H282  H  HCH2  0   0.211  10.1923   9.2980   -2.8753
 1EM  H291  H  HCH2  0   0.206  11.6726  10.6068   -1.3297
 1EM  H292  H  HCH2  0   0.206  12.9391  10.5944   -2.5380
 1EM  H301  H  HCH2  0   0.208  11.7252   8.1125   -1.2378
 1EM  H302  H  HCH2  0   0.208  12.9666   8.0842   -2.4662
 1EM  H311  H  HCH2  0   0.205  14.4959   9.3662   -0.9417
 1EM  H312  H  HCH2  0   0.205  13.2551   9.3658    0.2927
 1EM  H321  H  HCH2  0   0.210  14.5377   6.8653   -0.9061
 1EM  H322  H  HCH2  0   0.205  13.2934   6.8567    0.3190
 1EM  H331  H  HCH2  0   0.209  16.0582   8.1110    0.6446
 1EM  H332  H  HCH2  0   0.209  14.8136   8.1020    1.8718
 1EM  H341  H  HCH3  0   0.227  16.4562   6.2696    2.2783
 1EM  H342  H  HCH3  0   0.215  14.8730   5.5859    1.9219
 1EM  H343  H  HCH3  0   0.216  16.1243   5.5943    0.6859
 1EM  H411  H  HCH2  0   0.261   3.7511   8.8600   -6.7694
 1EM  H412  H  HCH2  0   0.260   4.5018  10.3537   -6.2046
 1EM  H42   H  HCH1  0   0.269   3.4338  10.6727   -8.3690
 1EM  H431  H  HCH2  0   0.235   3.6121   8.3720   -9.2233
 1EM  H432  H  HCH2  0   0.219   5.3497   8.5474   -9.4458
 1EM  HO43  H  HOH1  0   0.451   4.8687  10.1637  -10.9934

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
 1EM  O11  C11   double  1.205  0.020  1.205
 1EM  C11  C12   single  1.504  0.020  1.504
 1EM  C11  O41   single  1.331  0.020  1.331
 1EM  C12  C13   single  1.520  0.020  1.520
 1EM  C12  H121  single  0.970  0.020  1.090
 1EM  C12  H122  single  0.970  0.020  1.090
 1EM  C13  C14   single  1.523  0.020  1.523
 1EM  C13  H131  single  0.970  0.020  1.090
 1EM  C13  H132  single  0.970  0.020  1.090
 1EM  C14  C15   single  1.523  0.020  1.523
 1EM  C14  H141  single  0.970  0.020  1.090
 1EM  C14  H142  single  0.970  0.020  1.090
 1EM  C15  C16   single  1.523  0.020  1.523
 1EM  C15  H151  single  0.970  0.020  1.090
 1EM  C15  H152  single  0.970  0.020  1.090
 1EM  C16  C17   single  1.523  0.020  1.523
 1EM  C16  H161  single  0.970  0.020  1.090
 1EM  C16  H162  single  0.970  0.020  1.090
 1EM  C17  C18   single  1.524  0.020  1.524
 1EM  C17  H171  single  0.970  0.020  1.090
 1EM  C17  H172  single  0.970  0.020  1.090
 1EM  C18  C19   single  1.522  0.020  1.522
 1EM  C18  H181  single  0.970  0.020  1.090
 1EM  C18  H182  single  0.970  0.020  1.090
 1EM  C19  H191  single  0.970  0.020  1.090
 1EM  C19  H192  single  0.970  0.020  1.090
 1EM  C19  H193  single  0.970  0.020  1.090
 1EM  O21  C21   double  1.206  0.020  1.206
 1EM  C21  C22   single  1.504  0.020  1.504
 1EM  C21  O42   single  1.331  0.020  1.331
 1EM  C22  C23   single  1.533  0.020  1.533
 1EM  C22  H221  single  0.970  0.020  1.090
 1EM  C22  H222  single  0.970  0.020  1.090
 1EM  C23  C24   single  1.523  0.020  1.523
 1EM  C23  H231  single  0.970  0.020  1.090
 1EM  C23  H232  single  0.970  0.020  1.090
 1EM  C24  C25   single  1.523  0.020  1.523
 1EM  C24  H241  single  0.970  0.020  1.090
 1EM  C24  H242  single  0.970  0.020  1.090
 1EM  C25  C26   single  1.523  0.020  1.523
 1EM  C25  H251  single  0.970  0.020  1.090
 1EM  C25  H252  single  0.970  0.020  1.090
 1EM  C26  C27   single  1.523  0.020  1.523
 1EM  C26  H261  single  0.970  0.020  1.090
 1EM  C26  H262  single  0.970  0.020  1.090
 1EM  C27  C28   single  1.523  0.020  1.523
 1EM  C27  H271  single  0.970  0.020  1.090
 1EM  C27  H272  single  0.970  0.020  1.090
 1EM  C28  C29   single  1.523  0.020  1.523
 1EM  C28  H281  single  0.970  0.020  1.090
 1EM  C28  H282  single  0.970  0.020  1.090
 1EM  C29  C30   single  1.523  0.020  1.523
 1EM  C29  H291  single  0.970  0.020  1.090
 1EM  C29  H292  single  0.970  0.020  1.090
 1EM  C30  C31   single  1.523  0.020  1.523
 1EM  C30  H301  single  0.970  0.020  1.090
 1EM  C30  H302  single  0.970  0.020  1.090
 1EM  C31  C32   single  1.523  0.020  1.523
 1EM  C31  H311  single  0.970  0.020  1.090
 1EM  C31  H312  single  0.970  0.020  1.090
 1EM  C32  C33   single  1.523  0.020  1.523
 1EM  C32  H321  single  0.970  0.020  1.090
 1EM  C32  H322  single  0.970  0.020  1.090
 1EM  C33  C34   single  1.522  0.020  1.522
 1EM  C33  H331  single  0.970  0.020  1.090
 1EM  C33  H332  single  0.970  0.020  1.090
 1EM  C34  H341  single  0.970  0.020  1.090
 1EM  C34  H342  single  0.970  0.020  1.090
 1EM  C34  H343  single  0.970  0.020  1.090
 1EM  C41  O41   single  1.426  0.020  1.426
 1EM  C41  C42   single  1.514  0.020  1.514
 1EM  C41  H411  single  0.970  0.020  1.090
 1EM  C41  H412  single  0.970  0.020  1.090
 1EM  C42  O42   single  1.434  0.020  1.434
 1EM  C42  C43   single  1.522  0.020  1.522
 1EM  C42  H42   single  0.970  0.020  1.090
 1EM  C43  O43   single  1.405  0.020  1.405
 1EM  C43  H431  single  0.970  0.020  1.090
 1EM  C43  H432  single  0.970  0.020  1.090
 1EM  O43  HO43  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
 1EM  O41   C11  C12   111.35  3.000
 1EM  O41   C11  O11   123.05  3.000
 1EM  C12   C11  O11   125.59  3.000
 1EM  H122  C12  H121  105.17  3.000
 1EM  H122  C12  C13   110.48  3.000
 1EM  H121  C12  C13   110.68  3.000
 1EM  H122  C12  C11   107.78  3.000
 1EM  H121  C12  C11   108.46  3.000
 1EM  C13   C12  C11   113.86  3.000
 1EM  H132  C13  H131  106.40  3.000
 1EM  H132  C13  C14   109.47  3.000
 1EM  H131  C13  C14   109.24  3.000
 1EM  H132  C13  C12   109.90  3.000
 1EM  H131  C13  C12   109.86  3.000
 1EM  C14   C13  C12   111.82  3.000
 1EM  H142  C14  H141  106.07  3.000
 1EM  H142  C14  C15   109.34  3.000
 1EM  H141  C14  C15   109.32  3.000
 1EM  H142  C14  C13   109.54  3.000
 1EM  H141  C14  C13   109.30  3.000
 1EM  C15   C14  C13   113.03  3.000
 1EM  H152  C15  H151  106.11  3.000
 1EM  H152  C15  C16   109.51  3.000
 1EM  H151  C15  C16   109.14  3.000
 1EM  H152  C15  C14   109.50  3.000
 1EM  H151  C15  C14   109.37  3.000
 1EM  C16   C15  C14   112.98  3.000
 1EM  H162  C16  H161  106.10  3.000
 1EM  H162  C16  C17   109.23  3.000
 1EM  H161  C16  C17   109.45  3.000
 1EM  H162  C16  C15   108.97  3.000
 1EM  H161  C16  C15   109.48  3.000
 1EM  C17   C16  C15   113.36  3.000
 1EM  H172  C17  H171  106.12  3.000
 1EM  H172  C17  C18   109.01  3.000
 1EM  H171  C17  C18   109.38  3.000
 1EM  H172  C17  C16   109.23  3.000
 1EM  H171  C17  C16   109.53  3.000
 1EM  C18   C17  C16   113.32  3.000
 1EM  H182  C18  H181  106.01  3.000
 1EM  H182  C18  C19   109.53  3.000
 1EM  H181  C18  C19   109.65  3.000
 1EM  H182  C18  C17   109.49  3.000
 1EM  H181  C18  C17   109.08  3.000
 1EM  C19   C18  C17   112.85  3.000
 1EM  H193  C19  H192  107.44  3.000
 1EM  H193  C19  H191  107.60  3.000
 1EM  H192  C19  H191  107.52  3.000
 1EM  H193  C19  C18   111.71  3.000
 1EM  H192  C19  C18   111.14  3.000
 1EM  H191  C19  C18   111.22  3.000
 1EM  O42   C21  C22   112.37  3.000
 1EM  O42   C21  O21   123.47  3.000
 1EM  C22   C21  O21   124.14  3.000
 1EM  H222  C22  H221  107.81  3.000
 1EM  H222  C22  C23   109.92  3.000
 1EM  H221  C22  C23   109.53  3.000
 1EM  H222  C22  C21   110.68  3.000
 1EM  H221  C22  C21   107.97  3.000
 1EM  C23   C22  C21   110.86  3.000
 1EM  H232  C23  H231  106.42  3.000
 1EM  H232  C23  C24   109.59  3.000
 1EM  H231  C23  C24   110.03  3.000
 1EM  H232  C23  C22   107.66  3.000
 1EM  H231  C23  C22   109.58  3.000
 1EM  C24   C23  C22   113.31  3.000
 1EM  H242  C24  H241  106.02  3.000
 1EM  H242  C24  C25   108.48  3.000
 1EM  H241  C24  C25   109.22  3.000
 1EM  H242  C24  C23   109.85  3.000
 1EM  H241  C24  C23   109.54  3.000
 1EM  C25   C24  C23   113.45  3.000
 1EM  H252  C25  H251  106.22  3.000
 1EM  H252  C25  C26   109.70  3.000
 1EM  H251  C25  C26   109.49  3.000
 1EM  H252  C25  C24   109.62  3.000
 1EM  H251  C25  C24   109.43  3.000
 1EM  C26   C25  C24   112.20  3.000
 1EM  H262  C26  H261  105.98  3.000
 1EM  H262  C26  C27   108.98  3.000
 1EM  H261  C26  C27   109.00  3.000
 1EM  H262  C26  C25   109.03  3.000
 1EM  H261  C26  C25   109.21  3.000
 1EM  C27   C26  C25   114.31  3.000
 1EM  H272  C27  H271  106.12  3.000
 1EM  H272  C27  C28   109.43  3.000
 1EM  H271  C27  C28   109.66  3.000
 1EM  H272  C27  C26   109.46  3.000
 1EM  H271  C27  C26   109.65  3.000
 1EM  C28   C27  C26   112.33  3.000
 1EM  H282  C28  H281  105.56  3.000
 1EM  H282  C28  C29   109.43  3.000
 1EM  H281  C28  C29   109.23  3.000
 1EM  H282  C28  C27   109.20  3.000
 1EM  H281  C28  C27   109.01  3.000
 1EM  C29   C28  C27   114.07  3.000
 1EM  H292  C29  H291  106.03  3.000
 1EM  H292  C29  C30   109.41  3.000
 1EM  H291  C29  C30   109.49  3.000
 1EM  H292  C29  C28   109.36  3.000
 1EM  H291  C29  C28   109.56  3.000
 1EM  C30   C29  C28   112.76  3.000
 1EM  H302  C30  H301  105.70  3.000
 1EM  H302  C30  C31   109.29  3.000
 1EM  H301  C30  C31   109.37  3.000
 1EM  H302  C30  C29   109.14  3.000
 1EM  H301  C30  C29   109.13  3.000
 1EM  C31   C30  C29   113.89  3.000
 1EM  H312  C31  H311  105.98  3.000
 1EM  H312  C31  C32   109.42  3.000
 1EM  H311  C31  C32   109.31  3.000
 1EM  H312  C31  C30   109.46  3.000
 1EM  H311  C31  C30   109.39  3.000
 1EM  C32   C31  C30   113.04  3.000
 1EM  H322  C32  H321  105.65  3.000
 1EM  H322  C32  C33   109.30  3.000
 1EM  H321  C32  C33   109.27  3.000
 1EM  H322  C32  C31   109.35  3.000
 1EM  H321  C32  C31   109.28  3.000
 1EM  C33   C32  C31   113.68  3.000
 1EM  H332  C33  H331  105.96  3.000
 1EM  H332  C33  C34   109.52  3.000
 1EM  H331  C33  C34   109.50  3.000
 1EM  H332  C33  C32   109.32  3.000
 1EM  H331  C33  C32   109.28  3.000
 1EM  C34   C33  C32   113.01  3.000
 1EM  H343  C34  H342  107.34  3.000
 1EM  H343  C34  H341  107.63  3.000
 1EM  H342  C34  H341  107.60  3.000
 1EM  H343  C34  C33   111.25  3.000
 1EM  H342  C34  C33   111.24  3.000
 1EM  H341  C34  C33   111.57  3.000
 1EM  H412  C41  H411  107.72  3.000
 1EM  H412  C41  C42   110.72  3.000
 1EM  H411  C41  C42   108.94  3.000
 1EM  H412  C41  O41   110.68  3.000
 1EM  H411  C41  O41   110.62  3.000
 1EM  C42   C41  O41   108.16  3.000
 1EM  C41   O41  C11   118.01  3.000
 1EM  H42   C42  C43   108.87  3.000
 1EM  H42   C42  O42   110.15  3.000
 1EM  C43   C42  O42   106.20  3.000
 1EM  H42   C42  C41   107.35  3.000
 1EM  C43   C42  C41   113.39  3.000
 1EM  O42   C42  C41   110.87  3.000
 1EM  C42   O42  C21   119.47  3.000
 1EM  H432  C43  H431  107.20  3.000
 1EM  H432  C43  O43   111.79  3.000
 1EM  H431  C43  O43   107.09  3.000
 1EM  H432  C43  C42   110.38  3.000
 1EM  H431  C43  C42   107.84  3.000
 1EM  O43   C43  C42   112.28  3.000
 1EM  HO43  O43  C43   108.44  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
 1EM  Var_01  C13   C12  C11  O11    -3.62  30.0  3
 1EM  Var_02  C14   C13  C12  C11  -178.48  30.0  3
 1EM  Var_03  C42   C41  O41  C11   175.08  30.0  2
 1EM  Var_04  C15   C14  C13  C12  -177.81  30.0  3
 1EM  Var_05  C16   C15  C14  C13  -178.12  30.0  3
 1EM  Var_06  C17   C16  C15  C14  -179.78  30.0  3
 1EM  Var_07  C18   C17  C16  C15  -178.38  30.0  3
 1EM  Var_08  C19   C18  C17  C16  -178.91  30.0  3
 1EM  Var_09  C23   C22  C21  O21    69.14  30.0  3
 1EM  Var_10  C24   C23  C22  C21    61.14  30.0  3
 1EM  Var_11  C25   C24  C23  C22   173.75  30.0  3
 1EM  Var_12  C26   C25  C24  C23  -179.39  30.0  3
 1EM  Var_13  C27   C26  C25  C24   178.15  30.0  3
 1EM  Var_14  C28   C27  C26  C25  -178.12  30.0  3
 1EM  Var_15  C29   C28  C27  C26   179.10  30.0  3
 1EM  Var_16  C30   C29  C28  C27  -179.55  30.0  3
 1EM  Var_17  C31   C30  C29  C28   178.65  30.0  3
 1EM  Var_18  C32   C31  C30  C29  -178.96  30.0  3
 1EM  Var_19  C33   C32  C31  C30  -179.73  30.0  3
 1EM  Var_20  C34   C33  C32  C31  -179.91  30.0  3
 1EM  Var_21  H191  C19  C18  C17    61.55  30.0  3
 1EM  Var_22  H341  C34  C33  C32   179.94  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
 1EM  chir_01  C42  C41  O42  C43  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
 1EM  plan-1  O11  0.020
 1EM  plan-1  C11  0.020
 1EM  plan-1  C12  0.020
 1EM  plan-1  O41  0.020
 1EM  plan-2  O21  0.020
 1EM  plan-2  C21  0.020
 1EM  plan-2  C22  0.020
 1EM  plan-2  O42  0.020

