# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 22 22:58:46 2020
#   Inital geometry file: a 185 line input string
#   Ligand name: (2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}butanoic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(C)=O)C(O)=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
 EEB  EEB  '(2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}butanoic acid (non-preferred name)'  ligand  75  45  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EEB
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
 EEB  N1U   N  NT     0  -0.565   1.6304   1.1038  -1.9260
 EEB  C2U   C  C      0   0.758   2.2985  -0.0232  -2.3684
 EEB  N3U   N  NH1    0  -0.734   3.6574   0.0067  -2.1771
 EEB  C4U   C  C      0   0.562   4.4258   1.0161  -1.6257
 EEB  C5U   C  C1     0  -0.523   3.6550   2.1685  -1.2393
 EEB  C6U   C  C1     0   0.073   2.3193   2.1517  -1.3918
 EEB  O2U   O  O      0  -0.464   1.7558  -0.9599  -2.9092
 EEB  O4U   O  O      0  -0.474   5.6327   0.8863  -1.5116
 EEB  C1D   C  CH1    0   0.237   0.1736   1.1729  -1.9721
 EEB  C2D   C  CH1    0  -0.059  -0.4452   1.1937  -3.3668
 EEB  O2D   O  OH1    0  -0.661  -0.3709   2.4900  -3.8936
 EEB  C3D   C  CH1    0  -0.034  -1.8637   0.7143  -3.0410
 EEB  C4D   C  CH1    0  -0.026  -1.5878  -0.3308  -1.9643
 EEB  O4D   O  O2     0  -0.467  -0.3923   0.0952  -1.3045
 EEB  O3D   O  OH1    0  -0.670  -2.6325   1.7571  -2.4961
 EEB  C5D   C  CH2    0  -0.147  -1.4485  -1.7105  -2.5792
 EEB  O5D   O  O2     0  -0.608  -1.0539  -2.6662  -1.6260
 EEB  PA    P  P      0   1.358  -1.9289  -4.0113  -1.3004
 EEB  O1A   O  O      0  -0.810  -3.1931  -4.0162  -2.1047
 EEB  O2A   O  OP    -1  -0.791  -1.0049  -5.1863  -1.3524
 EEB  O3A   O  O2     0  -0.743  -2.2653  -3.7983   0.2929
 EEB  PB    P  P      0   1.382  -3.0472  -2.5904   1.0722
 EEB  O1B   O  O      0  -0.800  -3.6264  -3.2221   2.3007
 EEB  O2B   O  OP    -1  -0.784  -3.8954  -1.7940   0.1348
 EEB  C1    C  CH1    0   0.275  -1.0184  -1.8460   2.6159
 EEB  C2    C  CH1    0  -0.111  -0.5236  -0.5066   3.1766
 EEB  C3    C  CH1    0  -0.031   0.4474   0.1347   2.1893
 EEB  C4    C  CH1    0   0.040   1.5850  -0.8437   1.9093
 EEB  C5    C  CH1    0  -0.024   1.0166  -2.1689   1.3959
 EEB  C6    C  CH2    0  -0.168   2.1138  -3.2057   1.2700
 EEB  C7    C  C      0   0.508  -2.4027   0.2844   4.5193
 EEB  C8    C  CH3    0  -0.779  -3.3952   1.4093   4.7052
 EEB  N2    N  NH1    0  -0.669  -1.5890   0.4171   3.4694
 EEB  O1    O  O2     0  -0.611  -1.8096  -1.5942   1.4991
 EEB  O3    O  O2     0  -0.513   0.9381   1.3232   2.7717
 EEB  O4    O  OH1    0  -0.657   2.4910  -0.3482   0.9487
 EEB  O5    O  O2     0  -0.508   0.0723  -2.6712   2.3307
 EEB  O6    O  OH1    0  -0.654   1.5763  -4.4048   0.7694
 EEB  O7    O  O      0  -0.530  -2.3723  -0.6716   5.2916
 EEB  C1E   C  C      0   0.446  -0.2270   3.0572   1.4207
 EEB  C2E   C  CH1    0  -0.083   1.0955   2.4196   1.8994
 EEB  C3E   C  CH2    0  -0.454   1.9560   3.4539   2.6175
 EEB  C4E   C  CH3    0  -0.672   3.3425   2.9323   2.9709
 EEB  O1E   O  O      0  -0.580  -1.2877   2.7823   2.0229
 EEB  O2E   O  OC    -1  -0.590  -0.1109   3.8464   0.4636
 EEB  HN3U  H  HNH1   0   0.419   4.1479  -0.8215  -2.4907
 EEB  H5U   H  H      0   0.286   4.1454   3.0279  -0.8092
 EEB  H6U   H  H      0   0.327   1.7127   2.9908  -1.0748
 EEB  H1D   H  HCH1   0   0.249  -0.0776   2.1148  -1.4703
 EEB  H2D   H  HCH1   0   0.257   0.0414   0.4646  -4.0204
 EEB  HO2U  H  HOH1   0   0.467  -0.4756   2.4406  -4.8487
 EEB  H3D   H  HCH1   0   0.236  -2.3541   0.2757  -3.9210
 EEB  H4D   H  HCH1   0   0.259  -2.3891  -0.3655  -1.2228
 EEB  HO3U  H  HOH1   0   0.443  -2.4710   2.5458  -3.0273
 EEB  H5'1  H  HCH2   0   0.206  -0.7119  -1.6987  -3.3882
 EEB  H5'2  H  HCH2   0   0.208  -2.4156  -1.9658  -3.0199
 EEB  H1    H  HCH1   0   0.231  -1.5880  -2.3784   3.3806
 EEB  H2    H  HCH1   0   0.238   0.0255  -0.7422   4.0980
 EEB  H3    H  HCH1   0   0.266  -0.0675   0.3453   1.2433
 EEB  H4    H  HCH1   0   0.196   2.1060  -1.0409   2.8608
 EEB  H5    H  HCH1   0   0.276   0.5463  -2.0128   0.4175
 EEB  H61   H  HCH2   0   0.204   2.8867  -2.8005   0.6077
 EEB  H62   H  HCH2   0   0.175   2.5808  -3.3506   2.2566
 EEB  H81   H  HCH3   0   0.255  -3.2841   1.8335   5.7032
 EEB  H82   H  HCH3   0   0.243  -3.2847   2.2088   3.9753
 EEB  H83   H  HCH3   0   0.257  -4.4093   1.0146   4.6344
 EEB  HN2   H  HNH1   0   0.433  -1.5749   1.3032   2.9479
 EEB  HO4   H  HOH1   0   0.447   3.0402   0.3195   1.3688
 EEB  HO6   H  HOH1   0   0.447   2.3085  -5.0029   0.5971
 EEB  H2E   H  HCH1   0   0.208   1.6400   2.1060   1.0028
 EEB  HE31  H  HCH2   0   0.222   1.4401   3.7933   3.5212
 EEB  HE32  H  HCH2   0   0.229   2.0470   4.3229   1.9646
 EEB  HE41  H  HCH3   0   0.233   3.9494   3.7130   3.4303
 EEB  HE42  H  HCH3   0   0.227   3.2972   2.0948   3.6659
 EEB  HE43  H  HCH3   0   0.209   3.8729   2.5956   2.0760

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
 EEB  N1U  C2U   single  1.383  0.020  1.383
 EEB  N1U  C6U   single  1.363  0.020  1.363
 EEB  N1U  C1D   single  1.459  0.020  1.459
 EEB  C2U  N3U   single  1.373  0.020  1.373
 EEB  C2U  O2U   double  1.210  0.020  1.210
 EEB  N3U  C4U   single  1.383  0.020  1.383
 EEB  N3U  HN3U  single  0.860  0.020  1.020
 EEB  C4U  C5U   single  1.439  0.020  1.439
 EEB  C4U  O4U   double  1.219  0.020  1.219
 EEB  C5U  C6U   double  1.344  0.020  1.344
 EEB  C5U  H5U   single  0.930  0.020  1.080
 EEB  C6U  H6U   single  0.930  0.020  1.080
 EEB  C1D  C2D   single  1.526  0.020  1.526
 EEB  C1D  O4D   single  1.388  0.020  1.388
 EEB  C1D  H1D   single  0.970  0.020  1.090
 EEB  C2D  O2D   single  1.401  0.020  1.401
 EEB  C2D  C3D   single  1.532  0.020  1.532
 EEB  C2D  H2D   single  0.970  0.020  1.090
 EEB  O2D  HO2U  single  0.850  0.020  0.980
 EEB  C3D  C4D   single  1.526  0.020  1.526
 EEB  C3D  O3D   single  1.405  0.020  1.405
 EEB  C3D  H3D   single  0.970  0.020  1.090
 EEB  C4D  O4D   single  1.430  0.020  1.430
 EEB  C4D  C5D   single  1.517  0.020  1.517
 EEB  C4D  H4D   single  0.970  0.020  1.090
 EEB  O3D  HO3U  single  0.850  0.020  0.980
 EEB  C5D  O5D   single  1.406  0.020  1.406
 EEB  C5D  H5'1  single  0.970  0.020  1.090
 EEB  C5D  H5'2  single  0.970  0.020  1.090
 EEB  O5D  PA    single  1.637  0.020  1.637
 EEB  PA   O1A   deloc   1.498  0.020  1.498
 EEB  PA   O2A   deloc   1.496  0.020  1.496
 EEB  PA   O3A   single  1.642  0.020  1.642
 EEB  O3A  PB    single  1.636  0.020  1.636
 EEB  PB   O1B   deloc   1.498  0.020  1.498
 EEB  PB   O2B   deloc   1.494  0.020  1.494
 EEB  PB   O1    single  1.645  0.020  1.645
 EEB  C1   C2    single  1.534  0.020  1.534
 EEB  C1   O1    single  1.392  0.020  1.392
 EEB  C1   O5    single  1.397  0.020  1.397
 EEB  C1   H1    single  0.970  0.020  1.090
 EEB  C2   C3    single  1.526  0.020  1.526
 EEB  C2   N2    single  1.440  0.020  1.440
 EEB  C2   H2    single  0.970  0.020  1.090
 EEB  C3   C4    single  1.526  0.020  1.526
 EEB  C3   O3    single  1.412  0.020  1.412
 EEB  C3   H3    single  0.970  0.020  1.090
 EEB  C4   C5    single  1.531  0.020  1.531
 EEB  C4   O4    single  1.410  0.020  1.410
 EEB  C4   H4    single  0.970  0.020  1.090
 EEB  C5   C6    single  1.515  0.020  1.515
 EEB  C5   O5    single  1.420  0.020  1.420
 EEB  C5   H5    single  0.970  0.020  1.090
 EEB  C6   O6    single  1.406  0.020  1.406
 EEB  C6   H61   single  0.970  0.020  1.090
 EEB  C6   H62   single  0.970  0.020  1.090
 EEB  C7   C8    single  1.512  0.020  1.512
 EEB  C7   N2    single  1.335  0.020  1.335
 EEB  C7   O7    double  1.229  0.020  1.229
 EEB  C8   H81   single  0.970  0.020  1.090
 EEB  C8   H82   single  0.970  0.020  1.090
 EEB  C8   H83   single  0.970  0.020  1.090
 EEB  N2   HN2   single  0.860  0.020  1.020
 EEB  O3   C2E   single  1.410  0.020  1.410
 EEB  O4   HO4   single  0.850  0.020  0.980
 EEB  O6   HO6   single  0.850  0.020  0.980
 EEB  C1E  C2E   single  1.544  0.020  1.544
 EEB  C1E  O1E   deloc   1.250  0.020  1.250
 EEB  C1E  O2E   deloc   1.246  0.020  1.246
 EEB  C2E  C3E   single  1.525  0.020  1.525
 EEB  C2E  H2E   single  0.970  0.020  1.090
 EEB  C3E  C4E   single  1.523  0.020  1.523
 EEB  C3E  HE31  single  0.970  0.020  1.090
 EEB  C3E  HE32  single  0.970  0.020  1.090
 EEB  C4E  HE41  single  0.970  0.020  1.090
 EEB  C4E  HE42  single  0.970  0.020  1.090
 EEB  C4E  HE43  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
 EEB  C1D   N1U  C6U   118.72  3.000
 EEB  C1D   N1U  C2U   120.73  3.000
 EEB  C6U   N1U  C2U   120.51  3.000
 EEB  O2U   C2U  N3U   121.54  3.000
 EEB  O2U   C2U  N1U   123.86  3.000
 EEB  N3U   C2U  N1U   114.58  3.000
 EEB  HN3U  N3U  C4U   116.83  3.000
 EEB  HN3U  N3U  C2U   114.75  3.000
 EEB  C4U   N3U  C2U   128.42  3.000
 EEB  O4U   C4U  C5U   126.18  3.000
 EEB  O4U   C4U  N3U   120.63  3.000
 EEB  C5U   C4U  N3U   113.19  3.000
 EEB  H5U   C5U  C6U   120.44  3.000
 EEB  H5U   C5U  C4U   120.09  3.000
 EEB  C6U   C5U  C4U   119.45  3.000
 EEB  H6U   C6U  C5U   120.91  3.000
 EEB  H6U   C6U  N1U   115.30  3.000
 EEB  C5U   C6U  N1U   123.79  3.000
 EEB  H1D   C1D  O4D   110.70  3.000
 EEB  H1D   C1D  C2D   108.28  3.000
 EEB  O4D   C1D  C2D   106.55  3.000
 EEB  H1D   C1D  N1U   104.78  3.000
 EEB  O4D   C1D  N1U   110.79  3.000
 EEB  C2D   C1D  N1U   115.75  3.000
 EEB  H2D   C2D  C3D   109.29  3.000
 EEB  H2D   C2D  O2D   111.63  3.000
 EEB  C3D   C2D  O2D   114.74  3.000
 EEB  H2D   C2D  C1D   110.90  3.000
 EEB  C3D   C2D  C1D   100.18  3.000
 EEB  O2D   C2D  C1D   109.56  3.000
 EEB  HO2U  O2D  C2D   108.66  3.000
 EEB  H3D   C3D  O3D   111.26  3.000
 EEB  H3D   C3D  C4D   111.87  3.000
 EEB  O3D   C3D  C4D   109.49  3.000
 EEB  H3D   C3D  C2D   111.58  3.000
 EEB  O3D   C3D  C2D   110.90  3.000
 EEB  C4D   C3D  C2D   101.36  3.000
 EEB  H4D   C4D  C5D   108.28  3.000
 EEB  H4D   C4D  O4D   108.03  3.000
 EEB  C5D   C4D  O4D   112.40  3.000
 EEB  H4D   C4D  C3D   111.60  3.000
 EEB  C5D   C4D  C3D   110.71  3.000
 EEB  O4D   C4D  C3D   105.82  3.000
 EEB  C4D   O4D  C1D   110.49  3.000
 EEB  HO3U  O3D  C3D   107.56  3.000
 EEB  H5'2  C5D  H5'1  107.46  3.000
 EEB  H5'2  C5D  O5D   111.28  3.000
 EEB  H5'1  C5D  O5D   108.64  3.000
 EEB  H5'2  C5D  C4D   107.14  3.000
 EEB  H5'1  C5D  C4D   110.59  3.000
 EEB  O5D   C5D  C4D   111.66  3.000
 EEB  PA    O5D  C5D   122.89  3.000
 EEB  O3A   PA   O2A   105.20  3.000
 EEB  O3A   PA   O1A   110.39  3.000
 EEB  O2A   PA   O1A   120.01  3.000
 EEB  O3A   PA   O5D   101.29  3.000
 EEB  O2A   PA   O5D   107.95  3.000
 EEB  O1A   PA   O5D   110.29  3.000
 EEB  PB    O3A  PA    130.97  3.000
 EEB  O1    PB   O2B   105.49  3.000
 EEB  O1    PB   O1B   109.48  3.000
 EEB  O2B   PB   O1B   121.32  3.000
 EEB  O1    PB   O3A   102.19  3.000
 EEB  O2B   PB   O3A   111.46  3.000
 EEB  O1B   PB   O3A   105.31  3.000
 EEB  H1    C1   O5    105.20  3.000
 EEB  H1    C1   O1    110.71  3.000
 EEB  O5    C1   O1    112.76  3.000
 EEB  H1    C1   C2    109.75  3.000
 EEB  O5    C1   C2    109.79  3.000
 EEB  O1    C1   C2    108.59  3.000
 EEB  H2    C2   N2    109.68  3.000
 EEB  H2    C2   C3    108.35  3.000
 EEB  N2    C2   C3    109.44  3.000
 EEB  H2    C2   C1    106.30  3.000
 EEB  N2    C2   C1    113.31  3.000
 EEB  C3    C2   C1    109.61  3.000
 EEB  H3    C3   O3    110.93  3.000
 EEB  H3    C3   C4    108.33  3.000
 EEB  O3    C3   C4    110.88  3.000
 EEB  H3    C3   C2    109.86  3.000
 EEB  O3    C3   C2    107.94  3.000
 EEB  C4    C3   C2    108.87  3.000
 EEB  H4    C4   O4    110.30  3.000
 EEB  H4    C4   C5    108.07  3.000
 EEB  O4    C4   C5    108.32  3.000
 EEB  H4    C4   C3    107.97  3.000
 EEB  O4    C4   C3    112.24  3.000
 EEB  C5    C4   C3    109.86  3.000
 EEB  H5    C5   O5    110.63  3.000
 EEB  H5    C5   C6    109.50  3.000
 EEB  O5    C5   C6    107.11  3.000
 EEB  H5    C5   C4    109.59  3.000
 EEB  O5    C5   C4    109.41  3.000
 EEB  C6    C5   C4    110.58  3.000
 EEB  H62   C6   H61   106.92  3.000
 EEB  H62   C6   O6    111.65  3.000
 EEB  H61   C6   O6    111.71  3.000
 EEB  H62   C6   C5    108.83  3.000
 EEB  H61   C6   C5    107.94  3.000
 EEB  O6    C6   C5    109.65  3.000
 EEB  O7    C7   N2    123.80  3.000
 EEB  O7    C7   C8    121.18  3.000
 EEB  N2    C7   C8    115.02  3.000
 EEB  H83   C8   H82   108.47  3.000
 EEB  H83   C8   H81   107.16  3.000
 EEB  H82   C8   H81   108.53  3.000
 EEB  H83   C8   C7    109.46  3.000
 EEB  H82   C8   C7    113.43  3.000
 EEB  H81   C8   C7    109.59  3.000
 EEB  HN2   N2   C7    119.53  3.000
 EEB  HN2   N2   C2    116.07  3.000
 EEB  C7    N2   C2    123.17  3.000
 EEB  C1    O1   PB    121.76  3.000
 EEB  C2E   O3   C3    115.99  3.000
 EEB  HO4   O4   C4    108.26  3.000
 EEB  C5    O5   C1    116.39  3.000
 EEB  HO6   O6   C6    107.65  3.000
 EEB  O2E   C1E  O1E   126.04  3.000
 EEB  O2E   C1E  C2E   114.83  3.000
 EEB  O1E   C1E  C2E   119.10  3.000
 EEB  H2E   C2E  C3E   107.41  3.000
 EEB  H2E   C2E  C1E   106.88  3.000
 EEB  C3E   C2E  C1E   110.43  3.000
 EEB  H2E   C2E  O3    109.85  3.000
 EEB  C3E   C2E  O3    107.40  3.000
 EEB  C1E   C2E  O3    114.66  3.000
 EEB  HE32  C3E  HE31  106.65  3.000
 EEB  HE32  C3E  C4E   109.62  3.000
 EEB  HE31  C3E  C4E   110.10  3.000
 EEB  HE32  C3E  C2E   107.79  3.000
 EEB  HE31  C3E  C2E   109.46  3.000
 EEB  C4E   C3E  C2E   113.00  3.000
 EEB  HE43  C4E  HE42  107.80  3.000
 EEB  HE43  C4E  HE41  107.18  3.000
 EEB  HE42  C4E  HE41  107.74  3.000
 EEB  HE43  C4E  C3E   110.93  3.000
 EEB  HE42  C4E  C3E   111.93  3.000
 EEB  HE41  C4E  C3E   111.06  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
 EEB  CONST_01  C4U   N3U  C2U  N1U     0.00   0.0  0
 EEB  CONST_02  C5U   C4U  N3U  C2U     0.00   0.0  0
 EEB  CONST_03  C6U   N1U  C2U  N3U     0.00   0.0  0
 EEB  CONST_04  C1D   N1U  C2U  N3U   180.00   0.0  0
 EEB  CONST_05  O4U   C4U  N3U  C2U   180.00   0.0  0
 EEB  CONST_06  O2U   C2U  N3U  C4U   180.00   0.0  0
 EEB  CONST_07  O2U   C2U  N1U  C6U   180.00   0.0  0
 EEB  CONST_08  C1D   N1U  C2U  O2U     0.00   0.0  0
 EEB  CONST_09  HN3U  N3U  C2U  N1U   180.00   0.0  0
 EEB  CONST_10  C8    C7   N2   C2    180.00   0.0  0
 EEB  CONST_11  O7    C7   N2   C2      0.00   0.0  0
 EEB  CONST_12  HN2   N2   C7   C8      0.00   0.0  0
 EEB  Var_01    O1A   PA   O5D  C5D    -2.60  30.0  3
 EEB  Var_02    O1B   PB   O3A  PA    152.68  30.0  3
 EEB  Var_03    H5'1  C5D  O5D  PA   -115.47  30.0  2
 EEB  Var_04    H81   C8   C7   N2   -124.00  30.0  3
 EEB  Var_05    HE41  C4E  C3E  C2E   176.74  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
 EEB  chir_01  C1D  N1U  C2D  O4D  negativ
 EEB  chir_02  C2D  O2D  C3D  C1D  positiv
 EEB  chir_03  C3D  O3D  C2D  C4D  negativ
 EEB  chir_04  C4D  O4D  C3D  C5D  negativ
 EEB  chir_07  C1   C2   O1   O5   negativ
 EEB  chir_08  C2   N2   C3   C1   positiv
 EEB  chir_09  C3   O3   C4   C2   negativ
 EEB  chir_10  C4   O4   C3   C5   negativ
 EEB  chir_11  C5   O5   C4   C6   negativ
 EEB  chir_12  C2E  O3   C1E  C3E  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
 EEB  plan-1  N1U   0.020
 EEB  plan-1  C2U   0.020
 EEB  plan-1  N3U   0.020
 EEB  plan-1  C4U   0.020
 EEB  plan-1  C5U   0.020
 EEB  plan-1  C6U   0.020
 EEB  plan-1  O2U   0.020
 EEB  plan-1  O4U   0.020
 EEB  plan-1  C1D   0.020
 EEB  plan-1  HN3U  0.020
 EEB  plan-1  H5U   0.020
 EEB  plan-1  H6U   0.020
 EEB  plan-2  C2    0.020
 EEB  plan-2  C7    0.020
 EEB  plan-2  C8    0.020
 EEB  plan-2  N2    0.020
 EEB  plan-2  O7    0.020
 EEB  plan-2  HN2   0.020
 EEB  plan-3  C1E   0.020
 EEB  plan-3  C2E   0.020
 EEB  plan-3  O1E   0.020
 EEB  plan-3  O2E   0.020

