# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 04:40:43 2021
#   Inital geometry file: a 182 line input string
#   Ligand name: (2S)-1-{[(R)-hydroxy{[(1R,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(pentanoyloxy)propan-2-yl decanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCC)CO[P](O)(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O
#
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
 6ES  6ES  '(2S)-1-{[(R)-hydroxy{[(1R,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(pentanoyloxy)propan-2-yl decanoate'  ligand  83  38  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6ES
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
 6ES  C01   C  CH3   0  -0.662  126.6373  134.5669  102.3804
 6ES  C02   C  CH2   0  -0.427  125.5111  134.5621  103.4040
 6ES  C03   C  CH2   0  -0.420  125.8523  135.3593  104.6562
 6ES  C04   C  CH2   0  -0.593  124.7127  135.3552  105.6618
 6ES  C05   C  C     0   0.603  124.9524  136.2427  106.8522
 6ES  O06   O  O     0  -0.440  125.9368  136.9102  107.0328
 6ES  O07   O  O2    0  -0.468  123.9179  136.1947  107.6971
 6ES  C08   C  CH2   0  -0.200  123.8394  137.1320  108.7653
 6ES  C09   C  CH1   0  -0.025  122.8448  138.2175  108.3917
 6ES  C10   C  CH2   0  -0.233  122.6563  139.2271  109.5087
 6ES  O11   O  O2    0  -0.591  123.8709  139.9472  109.7270
 6ES  P12   P  P     0   1.479  123.9836  141.4875  109.3237
 6ES  O13   O  OH1   0  -0.743  123.2084  142.1684  110.5470
 6ES  O14   O  O     0  -0.682  123.5217  141.8802  107.9796
 6ES  O15   O  O2    0  -0.582  125.5320  141.7648  109.5162
 6ES  C16   C  CH1   0  -0.002  126.2295  141.5706  110.7524
 6ES  C17   C  CH1   0   0.019  127.4495  140.7044  110.4772
 6ES  C18   C  CH1   0   0.016  128.2328  140.5369  111.7800
 6ES  C19   C  CH1   0  -0.035  128.6109  141.8602  112.4444
 6ES  C20   C  CH1   0  -0.051  127.3592  142.7271  112.6616
 6ES  C21   C  CH1   0   0.024  126.5228  142.9239  111.3891
 6ES  O22   O  OH1   0  -0.653  127.1471  143.7605  110.4588
 6ES  O23   O  OH1   0  -0.669  126.5015  142.1393  113.6155
 6ES  O24   O  OH1   0  -0.656  129.5905  142.5100  111.6806
 6ES  O25   O  OH1   0  -0.674  129.3551  139.7437  111.4736
 6ES  O26   O  OH1   0  -0.659  128.2074  141.2434  109.4323
 6ES  O27   O  O2    0  -0.461  123.3557  138.8391  107.2176
 6ES  C28   C  C     0   0.594  122.5263  139.4971  106.4052
 6ES  O29   O  O     0  -0.449  121.3450  139.6068  106.6159
 6ES  C30   C  CH2   0  -0.542  123.2473  140.0128  105.1932
 6ES  C31   C  CH2   0  -0.440  123.6620  138.8785  104.2512
 6ES  C32   C  CH2   0  -0.413  124.3283  139.3958  102.9829
 6ES  C33   C  CH2   0  -0.435  124.6814  138.2701  102.0169
 6ES  C34   C  CH2   0  -0.421  125.3323  138.7390  100.7183
 6ES  C35   C  CH2   0  -0.418  126.7504  139.2707  100.8883
 6ES  C36   C  CH2   0  -0.404  127.3660  139.7427   99.5765
 6ES  C37   C  CH2   0  -0.420  128.7974  140.2431   99.7230
 6ES  C38   C  CH3   0  -0.662  129.3866  140.7343   98.4077
 6ES  H012  H  HCH3  0   0.230  126.3648  134.0040  101.4872
 6ES  H013  H  HCH3  0   0.214  126.8832  135.5834  102.0653
 6ES  H011  H  HCH3  0   0.220  127.5465  134.1210  102.7873
 6ES  H021  H  HCH2  0   0.215  124.6039  134.9738  102.9498
 6ES  H022  H  HCH2  0   0.221  125.2702  133.5311  103.6795
 6ES  H031  H  HCH2  0   0.230  126.7570  134.9526  105.1165
 6ES  H032  H  HCH2  0   0.221  126.0927  136.3878  104.3717
 6ES  H042  H  HCH2  0   0.269  123.7815  135.6823  105.1871
 6ES  H041  H  HCH2  0   0.283  124.5131  134.3398  106.0183
 6ES  H082  H  HCH2  0   0.268  123.4655  136.5922  109.6355
 6ES  H081  H  HCH2  0   0.255  124.8187  137.5444  109.0083
 6ES  H091  H  HCH1  0   0.272  121.8714  137.7576  108.1949
 6ES  H102  H  HCH2  0   0.267  121.8240  139.8944  109.2777
 6ES  H101  H  HCH2  0   0.275  122.4042  138.7060  110.4333
 6ES  H1    H  HOH1  0   0.499  122.9253  143.0775  110.3793
 6ES  H161  H  HCH1  0   0.269  125.6093  141.0127  111.4615
 6ES  H171  H  HCH1  0   0.222  127.0743  139.7043  110.2018
 6ES  H181  H  HCH1  0   0.225  127.5672  140.0161  112.4820
 6ES  H191  H  HCH1  0   0.228  129.0104  141.6202  113.4460
 6ES  H201  H  HCH1  0   0.237  127.6874  143.7218  113.0026
 6ES  H211  H  HCH1  0   0.231  125.5600  143.3496  111.7092
 6ES  H221  H  HOH1  0   0.451  127.1816  144.6455  110.8347
 6ES  H231  H  HOH1  0   0.458  126.9768  142.0554  114.4485
 6ES  H241  H  HOH1  0   0.449  129.8576  143.3069  112.1490
 6ES  H251  H  HOH1  0   0.457  129.9199  139.6824  112.2508
 6ES  H261  H  HOH1  0   0.447  129.0989  140.8866  109.5031
 6ES  H302  H  HCH2  0   0.263  124.1312  140.5688  105.5120
 6ES  H301  H  HCH2  0   0.255  122.5851  140.7062  104.6735
 6ES  H312  H  HCH2  0   0.229  122.7836  138.2845  103.9813
 6ES  H311  H  HCH2  0   0.232  124.3519  138.2072  104.7682
 6ES  H322  H  HCH2  0   0.219  125.2240  139.9614  103.2573
 6ES  H321  H  HCH2  0   0.215  123.6590  140.1027  102.4810
 6ES  H332  H  HCH2  0   0.220  123.7684  137.7154  101.7791
 6ES  H331  H  HCH2  0   0.214  125.3491  137.5564  102.5139
 6ES  H342  H  HCH2  0   0.208  124.7055  139.5088  100.2543
 6ES  H341  H  HCH2  0   0.218  125.3539  137.9025  100.0127
 6ES  H351  H  HCH2  0   0.205  127.3779  138.4847  101.3248
 6ES  H352  H  HCH2  0   0.212  126.7618  140.0984  101.6049
 6ES  H362  H  HCH2  0   0.206  126.7440  140.5400   99.1537
 6ES  H361  H  HCH2  0   0.206  127.3420  138.9234   98.8490
 6ES  H371  H  HCH2  0   0.210  129.4206  139.4409  100.1309
 6ES  H372  H  HCH2  0   0.210  128.8257  141.0527  100.4592
 6ES  H382  H  HCH3  0   0.225  130.4122  141.0844   98.5306
 6ES  H381  H  HCH3  0   0.215  129.3959  139.9413   97.6578
 6ES  H383  H  HCH3  0   0.216  128.8011  141.5619   98.0028

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
 6ES  C38  C37   single  1.523  0.020  1.523
 6ES  C37  C36   single  1.523  0.020  1.523
 6ES  C36  C35   single  1.524  0.020  1.524
 6ES  C35  C34   single  1.524  0.020  1.524
 6ES  C34  C33   single  1.526  0.020  1.526
 6ES  C33  C32   single  1.525  0.020  1.525
 6ES  C32  C31   single  1.523  0.020  1.523
 6ES  C01  C02   single  1.522  0.020  1.522
 6ES  C02  C03   single  1.523  0.020  1.523
 6ES  C31  C30   single  1.532  0.020  1.532
 6ES  C30  C28   single  1.502  0.020  1.502
 6ES  C03  C04   single  1.520  0.020  1.520
 6ES  C04  C05   single  1.504  0.020  1.504
 6ES  C28  O29   double  1.205  0.020  1.205
 6ES  C28  O27   single  1.334  0.020  1.334
 6ES  C05  O07   single  1.336  0.020  1.336
 6ES  C05  O06   double  1.203  0.020  1.203
 6ES  O07  C08   single  1.423  0.020  1.423
 6ES  O27  C09   single  1.423  0.020  1.423
 6ES  C08  C09   single  1.519  0.020  1.519
 6ES  C09  C10   single  1.517  0.020  1.517
 6ES  C10  O11   single  1.429  0.020  1.429
 6ES  O14  P12   double  1.474  0.020  1.474
 6ES  O11  P12   single  1.596  0.020  1.596
 6ES  P12  O13   single  1.600  0.020  1.600
 6ES  P12  O15   single  1.585  0.020  1.585
 6ES  O15  C16   single  1.433  0.020  1.433
 6ES  O26  C17   single  1.399  0.020  1.399
 6ES  C17  C16   single  1.521  0.020  1.521
 6ES  C17  C18   single  1.529  0.020  1.529
 6ES  C16  C21   single  1.524  0.020  1.524
 6ES  O25  C18   single  1.408  0.020  1.408
 6ES  O22  C21   single  1.398  0.020  1.398
 6ES  C18  C19   single  1.528  0.020  1.528
 6ES  C21  C20   single  1.535  0.020  1.535
 6ES  O24  C19   single  1.402  0.020  1.402
 6ES  C19  C20   single  1.538  0.020  1.538
 6ES  C20  O23   single  1.411  0.020  1.411
 6ES  C01  H012  single  0.970  0.020  1.090
 6ES  C01  H013  single  0.970  0.020  1.090
 6ES  C01  H011  single  0.970  0.020  1.090
 6ES  C02  H021  single  0.970  0.020  1.090
 6ES  C02  H022  single  0.970  0.020  1.090
 6ES  C03  H031  single  0.970  0.020  1.090
 6ES  C03  H032  single  0.970  0.020  1.090
 6ES  C04  H042  single  0.970  0.020  1.090
 6ES  C04  H041  single  0.970  0.020  1.090
 6ES  C08  H082  single  0.970  0.020  1.090
 6ES  C08  H081  single  0.970  0.020  1.090
 6ES  C09  H091  single  0.970  0.020  1.090
 6ES  C10  H102  single  0.970  0.020  1.090
 6ES  C10  H101  single  0.970  0.020  1.090
 6ES  O13  H1    single  0.850  0.020  0.980
 6ES  C16  H161  single  0.970  0.020  1.090
 6ES  C17  H171  single  0.970  0.020  1.090
 6ES  C18  H181  single  0.970  0.020  1.090
 6ES  C19  H191  single  0.970  0.020  1.090
 6ES  C20  H201  single  0.970  0.020  1.090
 6ES  C21  H211  single  0.970  0.020  1.090
 6ES  O22  H221  single  0.850  0.020  0.980
 6ES  O23  H231  single  0.850  0.020  0.980
 6ES  O24  H241  single  0.850  0.020  0.980
 6ES  O25  H251  single  0.850  0.020  0.980
 6ES  O26  H261  single  0.850  0.020  0.980
 6ES  C30  H302  single  0.970  0.020  1.090
 6ES  C30  H301  single  0.970  0.020  1.090
 6ES  C31  H312  single  0.970  0.020  1.090
 6ES  C31  H311  single  0.970  0.020  1.090
 6ES  C32  H322  single  0.970  0.020  1.090
 6ES  C32  H321  single  0.970  0.020  1.090
 6ES  C33  H332  single  0.970  0.020  1.090
 6ES  C33  H331  single  0.970  0.020  1.090
 6ES  C34  H342  single  0.970  0.020  1.090
 6ES  C34  H341  single  0.970  0.020  1.090
 6ES  C35  H351  single  0.970  0.020  1.090
 6ES  C35  H352  single  0.970  0.020  1.090
 6ES  C36  H362  single  0.970  0.020  1.090
 6ES  C36  H361  single  0.970  0.020  1.090
 6ES  C37  H371  single  0.970  0.020  1.090
 6ES  C37  H372  single  0.970  0.020  1.090
 6ES  C38  H382  single  0.970  0.020  1.090
 6ES  C38  H381  single  0.970  0.020  1.090
 6ES  C38  H383  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
 6ES  H011  C01  H013  107.47  3.000
 6ES  H011  C01  H012  107.62  3.000
 6ES  H013  C01  H012  107.48  3.000
 6ES  H011  C01  C02   111.38  3.000
 6ES  H013  C01  C02   111.32  3.000
 6ES  H012  C01  C02   111.37  3.000
 6ES  H022  C02  H021  106.04  3.000
 6ES  H022  C02  C03   109.61  3.000
 6ES  H021  C02  C03   109.26  3.000
 6ES  H022  C02  C01   109.59  3.000
 6ES  H021  C02  C01   109.45  3.000
 6ES  C03   C02  C01   112.68  3.000
 6ES  H032  C03  H031  106.10  3.000
 6ES  H032  C03  C04   109.84  3.000
 6ES  H031  C03  C04   109.93  3.000
 6ES  H032  C03  C02   109.12  3.000
 6ES  H031  C03  C02   109.68  3.000
 6ES  C04   C03  C02   112.00  3.000
 6ES  H041  C04  H042  105.26  3.000
 6ES  H041  C04  C05   108.58  3.000
 6ES  H042  C04  C05   107.60  3.000
 6ES  H041  C04  C03   110.78  3.000
 6ES  H042  C04  C03   110.49  3.000
 6ES  C05   C04  C03   113.74  3.000
 6ES  O07   C05  O06   123.95  3.000
 6ES  O06   C05  C04   125.21  3.000
 6ES  O07   C05  C04   110.84  3.000
 6ES  C08   O07  C05   119.57  3.000
 6ES  H081  C08  H082  108.51  3.000
 6ES  H081  C08  C09   111.88  3.000
 6ES  H082  C08  C09   109.00  3.000
 6ES  H081  C08  O07   111.53  3.000
 6ES  H082  C08  O07   106.97  3.000
 6ES  C09   C08  O07   108.79  3.000
 6ES  H091  C09  O27   110.76  3.000
 6ES  H091  C09  C10   107.54  3.000
 6ES  O27   C09  C10   111.18  3.000
 6ES  H091  C09  C08   109.04  3.000
 6ES  C10   C09  C08   112.08  3.000
 6ES  O27   C09  C08   106.26  3.000
 6ES  H101  C10  H102  107.17  3.000
 6ES  H101  C10  O11   107.92  3.000
 6ES  H102  C10  O11   111.87  3.000
 6ES  H101  C10  C09   109.56  3.000
 6ES  H102  C10  C09   110.23  3.000
 6ES  O11   C10  C09   110.01  3.000
 6ES  P12   O11  C10   120.51  3.000
 6ES  O15   P12  O14   111.73  3.000
 6ES  O15   P12  O13   107.81  3.000
 6ES  O14   P12  O13   115.58  3.000
 6ES  O15   P12  O11   101.95  3.000
 6ES  O13   P12  O11   100.56  3.000
 6ES  O14   P12  O11   117.73  3.000
 6ES  H1    O13  P12   114.16  3.000
 6ES  C16   O15  P12   123.84  3.000
 6ES  H161  C16  C21   106.91  3.000
 6ES  H161  C16  C17   106.34  3.000
 6ES  C21   C16  C17   115.27  3.000
 6ES  H161  C16  O15   110.62  3.000
 6ES  C21   C16  O15   109.50  3.000
 6ES  C17   C16  O15   108.15  3.000
 6ES  H171  C17  O26   110.31  3.000
 6ES  H171  C17  C18   106.71  3.000
 6ES  O26   C17  C18   113.64  3.000
 6ES  H171  C17  C16   106.77  3.000
 6ES  C18   C17  C16   108.60  3.000
 6ES  O26   C17  C16   110.50  3.000
 6ES  H181  C18  O25   110.78  3.000
 6ES  H181  C18  C19   106.41  3.000
 6ES  O25   C18  C19   112.66  3.000
 6ES  H181  C18  C17   106.62  3.000
 6ES  C19   C18  C17   113.72  3.000
 6ES  O25   C18  C17   106.53  3.000
 6ES  H191  C19  O24   110.00  3.000
 6ES  H191  C19  C20   106.78  3.000
 6ES  O24   C19  C20   112.60  3.000
 6ES  H191  C19  C18   107.19  3.000
 6ES  C20   C19  C18   110.37  3.000
 6ES  O24   C19  C18   109.71  3.000
 6ES  H201  C20  O23   110.36  3.000
 6ES  H201  C20  C21   107.64  3.000
 6ES  O23   C20  C21   106.41  3.000
 6ES  H201  C20  C19   108.08  3.000
 6ES  O23   C20  C19   110.82  3.000
 6ES  C21   C20  C19   113.49  3.000
 6ES  H211  C21  O22   110.66  3.000
 6ES  H211  C21  C20   106.57  3.000
 6ES  O22   C21  C20   112.63  3.000
 6ES  H211  C21  C16   107.25  3.000
 6ES  C20   C21  C16   109.71  3.000
 6ES  O22   C21  C16   109.83  3.000
 6ES  H221  O22  C21   107.84  3.000
 6ES  H231  O23  C20   108.73  3.000
 6ES  H241  O24  C19   108.22  3.000
 6ES  H251  O25  C18   109.13  3.000
 6ES  H261  O26  C17   107.69  3.000
 6ES  C28   O27  C09   119.63  3.000
 6ES  C30   C28  O29   125.49  3.000
 6ES  O29   C28  O27   123.21  3.000
 6ES  C30   C28  O27   111.24  3.000
 6ES  H301  C30  H302  107.87  3.000
 6ES  H301  C30  C31   110.01  3.000
 6ES  H302  C30  C31   109.73  3.000
 6ES  H301  C30  C28   108.15  3.000
 6ES  H302  C30  C28   109.14  3.000
 6ES  C31   C30  C28   111.85  3.000
 6ES  H311  C31  H312  106.87  3.000
 6ES  H311  C31  C32   109.05  3.000
 6ES  H312  C31  C32   109.28  3.000
 6ES  H311  C31  C30   109.57  3.000
 6ES  H312  C31  C30   109.66  3.000
 6ES  C32   C31  C30   112.27  3.000
 6ES  H321  C32  H322  106.35  3.000
 6ES  H321  C32  C33   109.13  3.000
 6ES  H322  C32  C33   110.54  3.000
 6ES  H321  C32  C31   109.48  3.000
 6ES  H322  C32  C31   108.95  3.000
 6ES  C33   C32  C31   112.21  3.000
 6ES  H331  C33  H332  106.06  3.000
 6ES  H331  C33  C34   109.02  3.000
 6ES  H332  C33  C34   109.06  3.000
 6ES  H331  C33  C32   109.54  3.000
 6ES  H332  C33  C32   108.58  3.000
 6ES  C34   C33  C32   114.26  3.000
 6ES  H341  C34  H342  105.97  3.000
 6ES  H341  C34  C35   108.68  3.000
 6ES  H342  C34  C35   109.53  3.000
 6ES  H341  C34  C33   108.79  3.000
 6ES  H342  C34  C33   109.40  3.000
 6ES  C35   C34  C33   114.15  3.000
 6ES  H352  C35  H351  105.99  3.000
 6ES  H352  C35  C36   108.97  3.000
 6ES  H351  C35  C36   109.48  3.000
 6ES  H352  C35  C34   110.27  3.000
 6ES  H351  C35  C34   109.08  3.000
 6ES  C36   C35  C34   112.82  3.000
 6ES  H361  C36  H362  105.98  3.000
 6ES  H361  C36  C37   109.27  3.000
 6ES  H362  C36  C37   109.35  3.000
 6ES  H361  C36  C35   109.33  3.000
 6ES  H362  C36  C35   109.16  3.000
 6ES  C37   C36  C35   113.49  3.000
 6ES  H372  C37  H371  106.06  3.000
 6ES  H372  C37  C38   109.41  3.000
 6ES  H371  C37  C38   109.75  3.000
 6ES  H372  C37  C36   109.38  3.000
 6ES  H371  C37  C36   109.27  3.000
 6ES  C38   C37  C36   112.74  3.000
 6ES  H383  C38  H381  107.49  3.000
 6ES  H383  C38  H382  107.63  3.000
 6ES  H381  C38  H382  107.62  3.000
 6ES  H383  C38  C37   110.94  3.000
 6ES  H381  C38  C37   111.25  3.000
 6ES  H382  C38  C37   111.72  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
 6ES  Var_01  C04   C03  C02  C01   179.46  30.0  3
 6ES  Var_02  C05   C04  C03  C02  -174.22  30.0  3
 6ES  Var_03  O07   C05  C04  C03  -179.95  30.0  3
 6ES  Var_04  C09   C08  O07  C05   101.68  30.0  3
 6ES  Var_05  C30   C28  O27  C09  -176.95  30.0  1
 6ES  Var_06  O14   P12  O11  C10   -48.28  30.0  3
 6ES  Var_07  C31   C30  C28  O27    70.14  30.0  1
 6ES  Var_08  C32   C31  C30  C28   176.95  30.0  2
 6ES  Var_09  C33   C32  C31  C30  -177.32  30.0  1
 6ES  Var_10  C34   C33  C32  C31   179.07  30.0  1
 6ES  Var_11  C35   C34  C33  C32    70.27  30.0  1
 6ES  Var_12  C36   C35  C34  C33  -179.44  30.0  1
 6ES  Var_13  C37   C36  C35  C34  -178.47  30.0  1
 6ES  Var_14  C38   C37  C36  C35  -178.93  30.0  2
 6ES  Var_15  H012  C01  C02  C03  -179.10  30.0  3
 6ES  Var_16  H102  C10  O11  P12   -13.11  30.0  1
 6ES  Var_17  H382  C38  C37  C36  -179.75  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
 6ES  chir_01  C09  O27  C08  C10  negativ
 6ES  chir_03  C16  O15  C17  C21  negativ
 6ES  chir_04  C17  O26  C16  C18  positiv
 6ES  chir_05  C18  O25  C17  C19  positiv
 6ES  chir_06  C19  O24  C18  C20  positiv
 6ES  chir_07  C20  O23  C19  C21  negativ
 6ES  chir_08  C21  O22  C20  C16  positiv
 6ES  chir_09  P12  O11  O13  O15  both

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
 6ES  plan-1  O27  0.020
 6ES  plan-1  C28  0.020
 6ES  plan-1  O29  0.020
 6ES  plan-1  C30  0.020
 6ES  plan-2  C04  0.020
 6ES  plan-2  C05  0.020
 6ES  plan-2  O06  0.020
 6ES  plan-2  O07  0.020

