# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 21 12:45:51 2020
#   Inital geometry file: a 179 line input string
#   Ligand name: (2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(S)-{[(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}propanoic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[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
 EPZ  EPZ  '(2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(S)-{[(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}propanoic acid (non-preferred name)'  ligand  72  44  .  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_EPZ
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
 EPZ  C1    C  CH1    0   0.279  -2.6630   1.0508  -1.4358
 EPZ  O1    O  O2     0  -0.642  -1.8970   0.1799  -2.2243
 EPZ  C2    C  CH1    0  -0.142  -3.3293   0.2347  -0.3273
 EPZ  N2    N  NH1    0  -0.616  -2.3540  -0.4822   0.4458
 EPZ  C3    C  CH1    0   0.026  -4.3805  -0.7086  -0.9149
 EPZ  O3    O  O2     0  -0.510  -5.0901  -1.3611   0.1053
 EPZ  C4    C  CH1    0   0.028  -5.3644   0.0970  -1.7557
 EPZ  O4    O  OH1    0  -0.671  -6.2889  -0.7389  -2.4075
 EPZ  C5    C  CH1    0  -0.010  -4.6024   0.8911  -2.8173
 EPZ  O5    O  O2     0  -0.495  -3.6228   1.7092  -2.2021
 EPZ  C6    C  CH2    0  -0.161  -5.5212   1.8036  -3.6031
 EPZ  O6    O  OH1    0  -0.670  -4.7846   2.4165  -4.6346
 EPZ  C7    C  C      0   0.534  -2.2226  -0.3937   1.7815
 EPZ  O7    O  O      0  -0.510  -2.8943   0.3550   2.4782
 EPZ  C8    C  CH3    0  -0.800  -1.2224  -1.3544   2.3723
 EPZ  PA    P  P      0   1.362   1.1168   1.0952  -0.2756
 EPZ  PB    P  P      0   1.375  -0.3822   0.5785  -2.7401
 EPZ  O1A   O  O      0  -0.774   0.0513   1.8831   0.4180
 EPZ  O1B   O  OP    -1  -0.776  -0.0721  -0.3966  -3.8259
 EPZ  C1D   C  CH1    0   0.208   5.3308  -0.9271   1.5689
 EPZ  C1E   C  C      0   0.394  -4.8943  -2.9761   1.8948
 EPZ  O1E   O  OC    -1  -0.622  -4.0973  -3.7912   2.4045
 EPZ  N1U   N  NR6    0  -0.565   5.9565  -0.3284   0.3939
 EPZ  O2A   O  OP    -1  -0.777   2.3462   1.7902  -0.7843
 EPZ  O2B   O  O      0  -0.794  -0.2676   2.0563  -2.9199
 EPZ  C2D   C  CH1    0  -0.046   5.2054   0.0286   2.7549
 EPZ  O2D   O  OH1    0  -0.653   6.3922   0.0394   3.4900
 EPZ  C2E   C  CH1    0  -0.065  -4.6795  -2.6908   0.3971
 EPZ  O2E   O  O      0  -0.607  -5.8580  -2.4212   2.4495
 EPZ  C2U   C  CR6    0   0.734   7.2581  -0.6704   0.0852
 EPZ  O2U   O  O      0  -0.479   7.9160  -1.4561   0.7354
 EPZ  O3A   O  O2     0  -0.742   0.5022   0.1112  -1.4323
 EPZ  C3D   C  CH1    0  -0.031   3.9990  -0.5715   3.4853
 EPZ  O3D   O  OH1    0  -0.668   4.3698  -1.7205   4.2013
 EPZ  C3E   C  CH3    0  -0.688  -5.4694  -3.6835  -0.4475
 EPZ  N3U   N  NR16   0  -0.733   7.7626  -0.0486  -1.0266
 EPZ  C4D   C  CH1    0  -0.041   3.1228  -0.9756   2.3077
 EPZ  O4D   O  O2     0  -0.489   4.0271  -1.3122   1.2494
 EPZ  C4U   C  CR6    0   0.568   7.1341   0.8702  -1.8544
 EPZ  O4U   O  O      0  -0.467   7.7227   1.3456  -2.8083
 EPZ  C5D   C  CH2    0  -0.164   2.1902   0.1506   1.8985
 EPZ  O5D   O  O2     0  -0.617   1.5810  -0.1726   0.6742
 EPZ  C5U   C  CR16   0  -0.525   5.7805   1.1607  -1.4576
 EPZ  C6U   C  CR16   0   0.080   5.2601   0.5622  -0.3740
 EPZ  H1    H  HCH1   0   0.251  -2.0432   1.8301  -0.9891
 EPZ  H2    H  HCH1   0   0.263  -3.8300   0.9351   0.3449
 EPZ  HN2   H  HNH1   0   0.392  -1.7122  -1.0738  -0.0572
 EPZ  H3    H  HCH1   0   0.217  -3.8860  -1.4358  -1.5764
 EPZ  H4    H  HCH1   0   0.205  -5.8795   0.8115  -1.0929
 EPZ  HO4   H  HOH1   0   0.452  -6.7539  -1.2434  -1.7315
 EPZ  H5    H  HCH1   0   0.223  -4.1311   0.1828  -3.5135
 EPZ  H6    H  HCH2   0   0.210  -6.3468   1.2032  -3.9990
 EPZ  H6A   H  HCH2   0   0.193  -5.9592   2.5443  -2.9191
 EPZ  HO6   H  HOH1   0   0.455  -5.3907   2.9525  -5.1535
 EPZ  H8    H  HCH3   0   0.248  -0.8343  -0.9674   3.3121
 EPZ  H8A   H  HCH3   0   0.268  -1.7322  -2.2987   2.5754
 EPZ  H8B   H  HCH3   0   0.252  -0.3887  -1.5536   1.7026
 EPZ  H1D   H  HCH1   0   0.271   5.9436  -1.7884   1.8438
 EPZ  H2D   H  HCH1   0   0.250   4.9488   1.0336   2.3966
 EPZ  HO2D  H  HOH1   0   0.470   6.4075   0.8271   4.0433
 EPZ  H2E   H  HCH1   0   0.200  -3.6143  -2.8098   0.1741
 EPZ  H3D   H  HCH1   0   0.253   3.5009   0.1650   4.1301
 EPZ  HO3D  H  HOH1   0   0.449   5.1885  -1.5227   4.6715
 EPZ  H3E   H  HCH3   0   0.221  -6.5405  -3.5853  -0.2602
 EPZ  H3EA  H  HCH3   0   0.227  -5.2937  -3.5306  -1.5147
 EPZ  H3EB  H  HCH3   0   0.229  -5.1767  -4.7070  -0.2109
 EPZ  H4D   H  HCH1   0   0.263   2.5346  -1.8685   2.5402
 EPZ  H5D   H  HCH2   0   0.236   1.4432   0.2759   2.6909
 EPZ  H5DA  H  HCH2   0   0.211   2.7460   1.0950   1.8354
 EPZ  H5U   H  HCR6   0   0.286   5.1817   1.8480  -2.0348
 EPZ  H6U   H  HCR6   0   0.347   4.2345   0.7669  -0.0968
 EPZ  HN3U  H  HNR6   0   0.425   8.7179  -0.2931  -1.2576

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
 EPZ  C2   C1    single  1.529  0.020  1.529
 EPZ  O1   C1    single  1.402  0.020  1.402
 EPZ  C1   O5    single  1.394  0.020  1.394
 EPZ  C1   H1    single  0.970  0.020  1.090
 EPZ  O1   PB    single  1.649  0.020  1.649
 EPZ  N2   C2    single  1.436  0.020  1.436
 EPZ  C2   C3    single  1.530  0.020  1.530
 EPZ  C2   H2    single  0.970  0.020  1.090
 EPZ  C7   N2    single  1.345  0.020  1.345
 EPZ  N2   HN2   single  0.860  0.020  1.020
 EPZ  O3   C3    single  1.404  0.020  1.404
 EPZ  C3   C4    single  1.524  0.020  1.524
 EPZ  C3   H3    single  0.970  0.020  1.090
 EPZ  C2E  O3    single  1.422  0.020  1.422
 EPZ  C4   O4    single  1.407  0.020  1.407
 EPZ  C4   C5    single  1.529  0.020  1.529
 EPZ  C4   H4    single  0.970  0.020  1.090
 EPZ  O4   HO4   single  0.850  0.020  0.980
 EPZ  O5   C5    single  1.417  0.020  1.417
 EPZ  C5   C6    single  1.515  0.020  1.515
 EPZ  C5   H5    single  0.970  0.020  1.090
 EPZ  C6   O6    single  1.408  0.020  1.408
 EPZ  C6   H6    single  0.970  0.020  1.090
 EPZ  C6   H6A   single  0.970  0.020  1.090
 EPZ  O6   HO6   single  0.850  0.020  0.980
 EPZ  C8   C7    single  1.507  0.020  1.507
 EPZ  C7   O7    double  1.224  0.020  1.224
 EPZ  C8   H8    single  0.970  0.020  1.090
 EPZ  C8   H8A   single  0.970  0.020  1.090
 EPZ  C8   H8B   single  0.970  0.020  1.090
 EPZ  O3A  PA    single  1.638  0.020  1.638
 EPZ  O1A  PA    deloc   1.496  0.020  1.496
 EPZ  PA   O5D   single  1.651  0.020  1.651
 EPZ  PA   O2A   deloc   1.501  0.020  1.501
 EPZ  O2B  PB    deloc   1.493  0.020  1.493
 EPZ  PB   O1B   deloc   1.492  0.020  1.492
 EPZ  PB   O3A   single  1.646  0.020  1.646
 EPZ  C2D  C1D   single  1.528  0.020  1.528
 EPZ  N1U  C1D   single  1.460  0.020  1.460
 EPZ  C1D  O4D   single  1.396  0.020  1.396
 EPZ  C1D  H1D   single  0.970  0.020  1.090
 EPZ  O2E  C1E   deloc   1.243  0.020  1.243
 EPZ  O1E  C1E   deloc   1.249  0.020  1.249
 EPZ  C1E  C2E   single  1.540  0.020  1.540
 EPZ  C6U  N1U   single  1.367  0.020  1.367
 EPZ  N1U  C2U   single  1.381  0.020  1.381
 EPZ  O2D  C2D   single  1.396  0.020  1.396
 EPZ  C2D  C3D   single  1.533  0.020  1.533
 EPZ  C2D  H2D   single  0.970  0.020  1.090
 EPZ  O2D  HO2D  single  0.850  0.020  0.980
 EPZ  C2E  C3E   single  1.524  0.020  1.524
 EPZ  C2E  H2E   single  0.970  0.020  1.090
 EPZ  N3U  C2U   single  1.370  0.020  1.370
 EPZ  C2U  O2U   double  1.214  0.020  1.214
 EPZ  C3D  O3D   single  1.404  0.020  1.404
 EPZ  C3D  C4D   single  1.522  0.020  1.522
 EPZ  C3D  H3D   single  0.970  0.020  1.090
 EPZ  O3D  HO3D  single  0.850  0.020  0.980
 EPZ  C3E  H3E   single  0.970  0.020  1.090
 EPZ  C3E  H3EA  single  0.970  0.020  1.090
 EPZ  C3E  H3EB  single  0.970  0.020  1.090
 EPZ  C4U  N3U   single  1.387  0.020  1.387
 EPZ  C5D  C4D   single  1.518  0.020  1.518
 EPZ  C4D  O4D   single  1.432  0.020  1.432
 EPZ  C4D  H4D   single  0.970  0.020  1.090
 EPZ  C5U  C4U   single  1.440  0.020  1.440
 EPZ  O4U  C4U   double  1.218  0.020  1.218
 EPZ  O5D  C5D   single  1.405  0.020  1.405
 EPZ  C5D  H5D   single  0.970  0.020  1.090
 EPZ  C5D  H5DA  single  0.970  0.020  1.090
 EPZ  C5U  C6U   double  1.343  0.020  1.343
 EPZ  C5U  H5U   single  0.930  0.020  1.080
 EPZ  C6U  H6U   single  0.930  0.020  1.080
 EPZ  N3U  HN3U  single  0.860  0.020  1.020

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
 EPZ  H1    C1   O5    106.20  3.000
 EPZ  H1    C1   C2    109.38  3.000
 EPZ  O5    C1   C2    110.53  3.000
 EPZ  H1    C1   O1    111.31  3.000
 EPZ  O5    C1   O1    111.12  3.000
 EPZ  C2    C1   O1    108.31  3.000
 EPZ  PB    O1   C1    121.84  3.000
 EPZ  H2    C2   C3    108.47  3.000
 EPZ  H2    C2   N2    107.46  3.000
 EPZ  C3    C2   N2    111.45  3.000
 EPZ  H2    C2   C1    107.67  3.000
 EPZ  C3    C2   C1    110.49  3.000
 EPZ  N2    C2   C1    111.14  3.000
 EPZ  HN2   N2   C7    118.18  3.000
 EPZ  HN2   N2   C2    117.19  3.000
 EPZ  C7    N2   C2    124.62  3.000
 EPZ  H3    C3   C4    107.92  3.000
 EPZ  H3    C3   O3    110.91  3.000
 EPZ  C4    C3   O3    108.68  3.000
 EPZ  H3    C3   C2    109.25  3.000
 EPZ  C4    C3   C2    109.24  3.000
 EPZ  O3    C3   C2    110.79  3.000
 EPZ  C2E   O3   C3    115.97  3.000
 EPZ  H4    C4   C5    108.28  3.000
 EPZ  H4    C4   O4    110.90  3.000
 EPZ  C5    C4   O4    108.33  3.000
 EPZ  H4    C4   C3    108.21  3.000
 EPZ  C5    C4   C3    109.61  3.000
 EPZ  O4    C4   C3    111.45  3.000
 EPZ  HO4   O4   C4    107.66  3.000
 EPZ  H5    C5   C6    108.64  3.000
 EPZ  H5    C5   O5    110.52  3.000
 EPZ  C6    C5   O5    107.27  3.000
 EPZ  H5    C5   C4    108.59  3.000
 EPZ  C6    C5   C4    111.76  3.000
 EPZ  O5    C5   C4    110.06  3.000
 EPZ  C5    O5   C1    116.24  3.000
 EPZ  H6A   C6   H6    107.10  3.000
 EPZ  H6A   C6   O6    111.77  3.000
 EPZ  H6    C6   O6    111.61  3.000
 EPZ  H6A   C6   C5    108.96  3.000
 EPZ  H6    C6   C5    108.34  3.000
 EPZ  O6    C6   C5    108.96  3.000
 EPZ  HO6   O6   C6    107.96  3.000
 EPZ  C8    C7   O7    122.08  3.000
 EPZ  O7    C7   N2    123.50  3.000
 EPZ  C8    C7   N2    114.33  3.000
 EPZ  H8B   C8   H8A   108.30  3.000
 EPZ  H8B   C8   H8    108.88  3.000
 EPZ  H8A   C8   H8    108.27  3.000
 EPZ  H8B   C8   C7    112.58  3.000
 EPZ  H8A   C8   C7    108.31  3.000
 EPZ  H8    C8   C7    110.40  3.000
 EPZ  O5D   PA   O3A    92.89  3.000
 EPZ  O5D   PA   O2A   108.68  3.000
 EPZ  O3A   PA   O2A   110.25  3.000
 EPZ  O2A   PA   O1A   119.78  3.000
 EPZ  O5D   PA   O1A   109.76  3.000
 EPZ  O3A   PA   O1A   112.12  3.000
 EPZ  O3A   PB   O2B   109.59  3.000
 EPZ  O3A   PB   O1B   106.32  3.000
 EPZ  O2B   PB   O1B   122.91  3.000
 EPZ  O3A   PB   O1    100.16  3.000
 EPZ  O1B   PB   O1    105.10  3.000
 EPZ  O2B   PB   O1    110.33  3.000
 EPZ  H1D   C1D  O4D   111.34  3.000
 EPZ  H1D   C1D  C2D   110.11  3.000
 EPZ  O4D   C1D  C2D   105.87  3.000
 EPZ  H1D   C1D  N1U   106.59  3.000
 EPZ  O4D   C1D  N1U   109.21  3.000
 EPZ  C2D   C1D  N1U   113.79  3.000
 EPZ  O2E   C1E  C2E   117.36  3.000
 EPZ  C2E   C1E  O1E   115.40  3.000
 EPZ  O2E   C1E  O1E   127.17  3.000
 EPZ  C6U   N1U  C2U   121.07  3.000
 EPZ  C2U   N1U  C1D   118.85  3.000
 EPZ  C6U   N1U  C1D   120.08  3.000
 EPZ  H2D   C2D  C3D   109.28  3.000
 EPZ  H2D   C2D  O2D   111.32  3.000
 EPZ  C3D   C2D  O2D   114.91  3.000
 EPZ  H2D   C2D  C1D   109.79  3.000
 EPZ  C3D   C2D  C1D   100.92  3.000
 EPZ  O2D   C2D  C1D   110.10  3.000
 EPZ  HO2D  O2D  C2D   108.81  3.000
 EPZ  H2E   C2E  C3E   108.70  3.000
 EPZ  H2E   C2E  C1E   108.29  3.000
 EPZ  C3E   C2E  C1E   110.25  3.000
 EPZ  H2E   C2E  O3    109.93  3.000
 EPZ  C3E   C2E  O3    110.22  3.000
 EPZ  C1E   C2E  O3    109.43  3.000
 EPZ  N3U   C2U  O2U   121.94  3.000
 EPZ  O2U   C2U  N1U   123.47  3.000
 EPZ  N3U   C2U  N1U   114.59  3.000
 EPZ  PB    O3A  PA    126.29  3.000
 EPZ  H3D   C3D  C4D   111.78  3.000
 EPZ  H3D   C3D  O3D   111.66  3.000
 EPZ  C4D   C3D  O3D   109.23  3.000
 EPZ  H3D   C3D  C2D   111.97  3.000
 EPZ  C4D   C3D  C2D   100.86  3.000
 EPZ  O3D   C3D  C2D   110.84  3.000
 EPZ  HO3D  O3D  C3D   107.76  3.000
 EPZ  H3EB  C3E  H3EA  107.47  3.000
 EPZ  H3EB  C3E  H3E   108.09  3.000
 EPZ  H3EA  C3E  H3E   108.23  3.000
 EPZ  H3EB  C3E  C2E   110.61  3.000
 EPZ  H3EA  C3E  C2E   111.53  3.000
 EPZ  H3E   C3E  C2E   110.78  3.000
 EPZ  HN3U  N3U  C4U   116.81  3.000
 EPZ  HN3U  N3U  C2U   115.01  3.000
 EPZ  C4U   N3U  C2U   128.17  3.000
 EPZ  H4D   C4D  C5D   109.41  3.000
 EPZ  H4D   C4D  O4D   107.74  3.000
 EPZ  C5D   C4D  O4D   111.28  3.000
 EPZ  H4D   C4D  C3D   111.20  3.000
 EPZ  O4D   C4D  C3D   105.69  3.000
 EPZ  C5D   C4D  C3D   111.41  3.000
 EPZ  C4D   O4D  C1D   110.83  3.000
 EPZ  C5U   C4U  O4U   126.26  3.000
 EPZ  O4U   C4U  N3U   120.47  3.000
 EPZ  C5U   C4U  N3U   113.27  3.000
 EPZ  H5DA  C5D  H5D   106.75  3.000
 EPZ  H5DA  C5D  O5D   111.56  3.000
 EPZ  H5D   C5D  O5D   111.15  3.000
 EPZ  H5DA  C5D  C4D   110.03  3.000
 EPZ  H5D   C5D  C4D   107.97  3.000
 EPZ  O5D   C5D  C4D   109.30  3.000
 EPZ  C5D   O5D  PA    116.52  3.000
 EPZ  H5U   C5U  C6U   120.03  3.000
 EPZ  H5U   C5U  C4U   120.18  3.000
 EPZ  C6U   C5U  C4U   119.78  3.000
 EPZ  H6U   C6U  C5U   119.33  3.000
 EPZ  H6U   C6U  N1U   117.54  3.000
 EPZ  C5U   C6U  N1U   123.12  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
 EPZ  CONST_01  N3U   C2U  N1U  C1D   180.00   0.0  0
 EPZ  CONST_02  C4U   N3U  C2U  N1U     0.00   0.0  0
 EPZ  CONST_03  C5U   C4U  N3U  C2U     0.00   0.0  0
 EPZ  CONST_04  C6U   N1U  C2U  N3U     0.00   0.0  0
 EPZ  CONST_05  O2U   C2U  N1U  C1D     0.00   0.0  0
 EPZ  CONST_06  O4U   C4U  N3U  C2U   180.00   0.0  0
 EPZ  CONST_07  C6U   N1U  C2U  O2U   180.00   0.0  0
 EPZ  CONST_08  C4U   N3U  C2U  O2U   180.00   0.0  0
 EPZ  CONST_09  HN3U  N3U  C2U  N1U   180.00   0.0  0
 EPZ  CONST_10  C8    C7   N2   C2    180.00   0.0  0
 EPZ  CONST_11  O7    C7   N2   C2      0.00   0.0  0
 EPZ  CONST_12  HN2   N2   C7   O7    180.00   0.0  0
 EPZ  Var_01    O2B   PB   O1   C1    -30.24  30.0  3
 EPZ  Var_02    C4D   C5D  O5D  PA   -152.62  30.0  3
 EPZ  Var_03    O1A   PA   O3A  PB     58.81  30.0  3
 EPZ  Var_04    H8    C8   C7   N2    154.76  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
 EPZ  chir_01  C1   C2   O1   O5   negativ
 EPZ  chir_02  C2   N2   C3   C1   positiv
 EPZ  chir_03  C3   O3   C4   C2   negativ
 EPZ  chir_04  C4   O4   C3   C5   negativ
 EPZ  chir_05  C5   O5   C4   C6   negativ
 EPZ  chir_08  C1D  C2D  N1U  O4D  positiv
 EPZ  chir_09  C2D  O2D  C3D  C1D  positiv
 EPZ  chir_10  C2E  O3   C1E  C3E  negativ
 EPZ  chir_11  C3D  C2D  O3D  C4D  positiv
 EPZ  chir_12  C4D  O4D  C3D  C5D  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
 EPZ  plan-1  C2    0.020
 EPZ  plan-1  N2    0.020
 EPZ  plan-1  C7    0.020
 EPZ  plan-1  O7    0.020
 EPZ  plan-1  C8    0.020
 EPZ  plan-1  HN2   0.020
 EPZ  plan-2  C1D   0.020
 EPZ  plan-2  N1U   0.020
 EPZ  plan-2  C2U   0.020
 EPZ  plan-2  O2U   0.020
 EPZ  plan-2  N3U   0.020
 EPZ  plan-2  C4U   0.020
 EPZ  plan-2  O4U   0.020
 EPZ  plan-2  C5U   0.020
 EPZ  plan-2  C6U   0.020
 EPZ  plan-2  H5U   0.020
 EPZ  plan-2  H6U   0.020
 EPZ  plan-2  HN3U  0.020
 EPZ  plan-3  C1E   0.020
 EPZ  plan-3  O1E   0.020
 EPZ  plan-3  C2E   0.020
 EPZ  plan-3  O2E   0.020

