# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jul  8 06:05:12 2020
#   Inital geometry file: a 194 line input string
#   Ligand name: (2S)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(R)-{[(S)-{[(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}-2-(phosphonooxy)propanoic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@](C)(O[P](O)(O)=O)C(O)=O)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
#
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
 UDA  UDA  '(2S)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(R)-{[(S)-{[(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}-2-(phosphonooxy)propanoic acid (non-preferred name)'  ligand  76  49  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UDA
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
 UDA  C1    C  CR6    0   0.582  -3.3393   1.7616   1.3498
 UDA  N1    N  NR16   0  -0.665  -2.3992   0.7609   1.2479
 UDA  C3    C  CR6    0   0.738  -1.2863   0.5918   2.0189
 UDA  N2    N  NR6    0  -0.518  -1.1520   1.4845   3.0794
 UDA  C5    C  CR16   0   0.048  -2.0160   2.5358   3.2026
 UDA  C6    C  CR16   0  -0.452  -3.0700   2.7206   2.3971
 UDA  O1    O  O      0  -0.518  -4.3224   1.7860   0.6299
 UDA  O2    O  O      0  -0.504  -0.5065  -0.3191   1.8358
 UDA  C9    C  CH1    0  -0.033  -0.0365  -0.0361   4.7641
 UDA  C2    C  CH1    0   0.189  -0.1131   1.3286   4.0771
 UDA  O3    O  O2     0  -0.484   1.1537   1.5797   3.5486
 UDA  C4    C  CH1    0   0.057   2.1316   0.7406   4.1684
 UDA  C15   C  CH1    0  -0.091   1.4052  -0.0182   5.2766
 UDA  C12   C  CH2    0  -0.242   2.7895  -0.1621   3.1482
 UDA  O14   O  OH1    0  -0.684   1.5007   0.7223   6.4697
 UDA  O4    O  O2     0  -0.659   3.5450   0.6478   2.2736
 UDA  P1    P  P      0   1.324   4.5183  -0.0407   1.1504
 UDA  O5    O  O      0  -0.760   5.4409  -1.0291   1.7972
 UDA  O6    O  OP    -1  -0.840   5.0733   1.1075   0.3651
 UDA  O7    O  O2     0  -0.702   3.4341  -0.8123   0.2114
 UDA  P2    P  P      0   1.283   3.0862  -2.4035   0.1014
 UDA  O8    O  O2     0  -0.627   1.5195  -2.2709  -0.3767
 UDA  O9    O  O      0  -0.831   3.0501  -3.0349   1.4571
 UDA  O10   O  OP    -1  -0.766   3.9058  -3.0101  -0.9974
 UDA  C10   C  CH1    0   0.258   1.0674  -2.4631  -1.6828
 UDA  C18   C  CH1    0  -0.100   0.7846  -1.1309  -2.3830
 UDA  C13   C  CH1    0   0.013  -0.4025  -0.4028  -1.7534
 UDA  C20   C  CH1    0   0.048  -1.6127  -1.3364  -1.6905
 UDA  C16   C  CH1    0  -0.013  -1.2063  -2.6467  -1.0052
 UDA  C17   C  CH2    0  -0.203  -2.3313  -3.6570  -1.0408
 UDA  N3    N  NH1    0  -0.661   1.9261  -0.2587  -2.3738
 UDA  O21   O  O2     0  -0.414  -0.6478   0.7095  -2.5854
 UDA  O22   O  OH1    0  -0.606  -2.6898  -0.7773  -1.0075
 UDA  O23   O  O2     0  -0.430  -0.0915  -3.2413  -1.6562
 UDA  O24   O  OH1    0  -0.710  -1.9609  -4.8027  -0.3028
 UDA  O12   O  O      0  -0.483   3.0166  -1.2492  -4.0863
 UDA  C8    C  CH3    0  -0.821   4.0057   0.6919  -3.0742
 UDA  C11   C  CT     0   0.352  -0.8125   2.0216  -2.0978
 UDA  C19   C  CH3    0  -0.707  -0.2027   2.9251  -3.1760
 UDA  O13   O  O2     0  -0.562  -2.1526   2.3143  -1.8839
 UDA  P3    P  P      0   1.258  -3.4086   2.0131  -2.9565
 UDA  O15   O  OP    -1  -0.982  -3.8966   0.5729  -2.6082
 UDA  O16   O  OP    -1  -0.827  -4.4206   3.0805  -2.5886
 UDA  O17   O  O      0  -0.897  -2.8891   2.0898  -4.3843
 UDA  C14   C  C      0   0.339  -0.0110   2.3307  -0.7838
 UDA  O18   O  O      0  -0.454   1.1993   2.0045  -0.7991
 UDA  O19   O  OC    -1  -0.699  -0.5913   2.9607   0.1093
 UDA  HN1   H  HNR6   0   0.380  -2.4688   0.1342   0.4158
 UDA  H6    H  HCR6   0   0.357  -1.8083   3.2166   4.0165
 UDA  H7    H  HCR6   0   0.317  -3.7339   3.5592   2.5419
 UDA  H3    H  HCH1   0   0.308  -0.3576   2.0713   4.8477
 UDA  H4    H  HCH1   0   0.255   2.9041   1.3766   4.6167
 UDA  H5    H  HCH1   0   0.284   1.8037  -1.0327   5.4080
 UDA  H121  H  HCH2   0   0.261   2.0388  -0.7335   2.5994
 UDA  H122  H  HCH2   0   0.254   3.4360  -0.8713   3.6770
 UDA  H14   H  HOH1   0   0.425   0.7750   0.4431   7.0409
 UDA  H10   H  HCH1   0   0.196   1.7970  -3.0335  -2.2648
 UDA  H18   H  HCH1   0   0.260   0.5220  -1.3747  -3.4203
 UDA  H13   H  HCH1   0   0.083  -0.1400  -0.1100  -0.7319
 UDA  H20   H  HCH1   0   0.179  -1.9030  -1.5764  -2.7299
 UDA  H16   H  HCH1   0   0.192  -0.9609  -2.4235   0.0421
 UDA  H171  H  HCH2   0   0.202  -3.2246  -3.1833  -0.6233
 UDA  H172  H  HCH2   0   0.228  -2.5568  -3.9087  -2.0876
 UDA  HN3   H  HNH1   0   0.416   1.8761   0.5371  -1.7269
 UDA  H22   H  HOH1   0   0.402  -3.2227  -0.1322  -1.6860
 UDA  H24   H  HOH1   0   0.439  -2.7371  -5.3633  -0.2222
 UDA  H81   H  HCH3   0   0.265   4.9321   0.3729  -3.5487
 UDA  H82   H  HCH3   0   0.264   3.6715   1.6032  -3.5753
 UDA  H83   H  HCH3   0   0.259   4.2035   0.9315  -2.0304
 UDA  H191  H  HCH3   0   0.194  -0.7171   2.7820  -4.1233
 UDA  H192  H  HCH3   0   0.265  -0.3028   3.9750  -2.8912
 UDA  H193  H  HCH3   0   0.208   0.8579   2.7063  -3.2949
 UDA  O11   O  OH1    0  -0.652  -1.0056  -0.1074   5.7762
 UDA  C7    C  C      0   0.510   2.9490  -0.3790  -3.2168
 UDA  H11   H  HOH1   0   0.437  -1.2552  -1.0275   5.8999
 UDA  H9    H  HCH1   0   0.267  -0.1495  -0.8447   4.0413

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
 UDA  C1   N1    single  1.377  0.020  1.377
 UDA  C1   C6    single  1.445  0.020  1.445
 UDA  C1   O1    double  1.219  0.020  1.219
 UDA  N1   C3    single  1.364  0.020  1.364
 UDA  N1   HN1   single  0.860  0.020  1.020
 UDA  C3   N2    single  1.393  0.020  1.393
 UDA  C3   O2    double  1.213  0.020  1.213
 UDA  N2   C5    single  1.366  0.020  1.366
 UDA  N2   C2    single  1.449  0.020  1.449
 UDA  C5   C6    double  1.339  0.020  1.339
 UDA  C5   H6    single  0.930  0.020  1.080
 UDA  C6   H7    single  0.930  0.020  1.080
 UDA  C9   C2    single  1.530  0.020  1.530
 UDA  C9   C15   single  1.530  0.020  1.530
 UDA  C9   O11   single  1.403  0.020  1.403
 UDA  C9   H9    single  0.970  0.020  1.090
 UDA  C2   O3    single  1.395  0.020  1.395
 UDA  C2   H3    single  0.970  0.020  1.090
 UDA  O3   C4    single  1.430  0.020  1.430
 UDA  C4   C15   single  1.527  0.020  1.527
 UDA  C4   C12   single  1.513  0.020  1.513
 UDA  C4   H4    single  0.970  0.020  1.090
 UDA  C15  O14   single  1.407  0.020  1.407
 UDA  C15  H5    single  0.970  0.020  1.090
 UDA  C12  O4    single  1.411  0.020  1.411
 UDA  C12  H121  single  0.970  0.020  1.090
 UDA  C12  H122  single  0.970  0.020  1.090
 UDA  O14  H14   single  0.850  0.020  0.980
 UDA  O11  H11   single  0.850  0.020  0.980
 UDA  O4   P1    single  1.638  0.020  1.638
 UDA  P1   O5    deloc   1.499  0.020  1.499
 UDA  P1   O6    deloc   1.498  0.020  1.498
 UDA  P1   O7    single  1.629  0.020  1.629
 UDA  O7   P2    single  1.632  0.020  1.632
 UDA  P2   O8    single  1.643  0.020  1.643
 UDA  P2   O9    deloc   1.496  0.020  1.496
 UDA  P2   O10   deloc   1.499  0.020  1.499
 UDA  O8   C10   single  1.396  0.020  1.396
 UDA  C10  C18   single  1.531  0.020  1.531
 UDA  C10  O23   single  1.396  0.020  1.396
 UDA  C10  H10   single  0.970  0.020  1.090
 UDA  C18  C13   single  1.528  0.020  1.528
 UDA  C18  N3    single  1.437  0.020  1.437
 UDA  C18  H18   single  0.970  0.020  1.090
 UDA  C13  C20   single  1.530  0.020  1.530
 UDA  C13  O21   single  1.411  0.020  1.411
 UDA  C13  H13   single  0.970  0.020  1.090
 UDA  C20  C16   single  1.533  0.020  1.533
 UDA  C20  O22   single  1.393  0.020  1.393
 UDA  C20  H20   single  0.970  0.020  1.090
 UDA  C16  C17   single  1.512  0.020  1.512
 UDA  C16  O23   single  1.421  0.020  1.421
 UDA  C16  H16   single  0.970  0.020  1.090
 UDA  C17  O24   single  1.412  0.020  1.412
 UDA  C17  H171  single  0.970  0.020  1.090
 UDA  C17  H172  single  0.970  0.020  1.090
 UDA  C7   N3    single  1.331  0.020  1.331
 UDA  C7   O12   double  1.232  0.020  1.232
 UDA  C7   C8    single  1.511  0.020  1.511
 UDA  N3   HN3   single  0.860  0.020  1.020
 UDA  O21  C11   single  1.409  0.020  1.409
 UDA  O22  H22   single  0.850  0.020  0.980
 UDA  O24  H24   single  0.850  0.020  0.980
 UDA  C8   H81   single  0.970  0.020  1.090
 UDA  C8   H82   single  0.970  0.020  1.090
 UDA  C8   H83   single  0.970  0.020  1.090
 UDA  C11  C19   single  1.533  0.020  1.533
 UDA  C11  O13   single  1.388  0.020  1.388
 UDA  C11  C14   single  1.570  0.020  1.570
 UDA  C19  H191  single  0.970  0.020  1.090
 UDA  C19  H192  single  0.970  0.020  1.090
 UDA  C19  H193  single  0.970  0.020  1.090
 UDA  O13  P3    single  1.679  0.020  1.679
 UDA  P3   O15   deloc   1.560  0.020  1.560
 UDA  P3   O16   deloc   1.516  0.020  1.516
 UDA  P3   O17   deloc   1.521  0.020  1.521
 UDA  C14  O18   deloc   1.254  0.020  1.254
 UDA  C14  O19   deloc   1.237  0.020  1.237

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
 UDA  O1    C1   C6    124.41  3.000
 UDA  O1    C1   N1    121.44  3.000
 UDA  C6    C1   N1    114.12  3.000
 UDA  HN1   N1   C3    115.49  3.000
 UDA  HN1   N1   C1    116.73  3.000
 UDA  C3    N1   C1    127.24  3.000
 UDA  O2    C3   N2    122.29  3.000
 UDA  O2    C3   N1    122.15  3.000
 UDA  N2    C3   N1    115.44  3.000
 UDA  C2    N2   C5    118.30  3.000
 UDA  C2    N2   C3    121.64  3.000
 UDA  C5    N2   C3    120.06  3.000
 UDA  H6    C5   C6    121.13  3.000
 UDA  H6    C5   N2    115.52  3.000
 UDA  C6    C5   N2    123.34  3.000
 UDA  H7    C6   C5    120.70  3.000
 UDA  H7    C6   C1    119.87  3.000
 UDA  C5    C6   C1    119.40  3.000
 UDA  H9    C9   O11   111.65  3.000
 UDA  H9    C9   C15   109.17  3.000
 UDA  O11   C9   C15   114.19  3.000
 UDA  H9    C9   C2    111.02  3.000
 UDA  O11   C9   C2    109.56  3.000
 UDA  C15   C9   C2    100.79  3.000
 UDA  H3    C2   O3    110.27  3.000
 UDA  H3    C2   C9    107.42  3.000
 UDA  O3    C2   C9    106.57  3.000
 UDA  H3    C2   N2    104.53  3.000
 UDA  O3    C2   N2    111.77  3.000
 UDA  C9    C2   N2    116.18  3.000
 UDA  C4    O3   C2    110.56  3.000
 UDA  H4    C4   C12   108.39  3.000
 UDA  H4    C4   C15   109.06  3.000
 UDA  C12   C4   C15   113.57  3.000
 UDA  H4    C4   O3    108.58  3.000
 UDA  C12   C4   O3    110.81  3.000
 UDA  C15   C4   O3    106.31  3.000
 UDA  H5    C15  O14   111.11  3.000
 UDA  H5    C15  C4    111.92  3.000
 UDA  O14   C15  C4    108.76  3.000
 UDA  H5    C15  C9    111.79  3.000
 UDA  O14   C15  C9    110.73  3.000
 UDA  C4    C15  C9    102.18  3.000
 UDA  H122  C12  H121  108.04  3.000
 UDA  H122  C12  O4    110.77  3.000
 UDA  H121  C12  O4    110.92  3.000
 UDA  H122  C12  C4    108.50  3.000
 UDA  H121  C12  C4    110.63  3.000
 UDA  O4    C12  C4    107.96  3.000
 UDA  H14   O14  C15   107.38  3.000
 UDA  P1    O4   C12   120.12  3.000
 UDA  O7    P1   O6    107.92  3.000
 UDA  O7    P1   O5    110.25  3.000
 UDA  O6    P1   O5    120.25  3.000
 UDA  O7    P1   O4    101.48  3.000
 UDA  O6    P1   O4    104.92  3.000
 UDA  O5    P1   O4    110.30  3.000
 UDA  P2    O7   P1    129.98  3.000
 UDA  O10   P2   O9    120.44  3.000
 UDA  O10   P2   O8    109.91  3.000
 UDA  O9    P2   O8    105.94  3.000
 UDA  O10   P2   O7    109.10  3.000
 UDA  O9    P2   O7    110.82  3.000
 UDA  O8    P2   O7     98.29  3.000
 UDA  C10   O8   P2    124.76  3.000
 UDA  H10   C10  O23   105.85  3.000
 UDA  H10   C10  C18   109.48  3.000
 UDA  O23   C10  C18   109.90  3.000
 UDA  H10   C10  O8    110.71  3.000
 UDA  O23   C10  O8    109.14  3.000
 UDA  C18   C10  O8    111.59  3.000
 UDA  H18   C18  N3    109.33  3.000
 UDA  H18   C18  C13   108.03  3.000
 UDA  N3    C18  C13   108.98  3.000
 UDA  H18   C18  C10   106.44  3.000
 UDA  N3    C18  C10   112.24  3.000
 UDA  C13   C18  C10   111.69  3.000
 UDA  H13   C13  O21   112.41  3.000
 UDA  H13   C13  C20   108.34  3.000
 UDA  O21   C13  C20   111.59  3.000
 UDA  H13   C13  C18   109.00  3.000
 UDA  O21   C13  C18   105.53  3.000
 UDA  C20   C13  C18   109.92  3.000
 UDA  H20   C20  O22   110.19  3.000
 UDA  H20   C20  C16   107.71  3.000
 UDA  O22   C20  C16   109.20  3.000
 UDA  H20   C20  C13   107.56  3.000
 UDA  O22   C20  C13   112.77  3.000
 UDA  C16   C20  C13   109.28  3.000
 UDA  H16   C16  O23   110.27  3.000
 UDA  H16   C16  C17   108.92  3.000
 UDA  O23   C16  C17   107.05  3.000
 UDA  H16   C16  C20   108.16  3.000
 UDA  O23   C16  C20   111.14  3.000
 UDA  C17   C16  C20   111.30  3.000
 UDA  H172  C17  H171  107.15  3.000
 UDA  H172  C17  O24   111.44  3.000
 UDA  H171  C17  O24   111.48  3.000
 UDA  H172  C17  C16   109.13  3.000
 UDA  H171  C17  C16   108.01  3.000
 UDA  O24   C17  C16   109.54  3.000
 UDA  HN3   N3   C7    120.43  3.000
 UDA  HN3   N3   C18   115.85  3.000
 UDA  C7    N3   C18   123.48  3.000
 UDA  C11   O21  C13   123.39  3.000
 UDA  H22   O22  C20   108.31  3.000
 UDA  C16   O23  C10   115.25  3.000
 UDA  H24   O24  C17   107.77  3.000
 UDA  H83   C8   H82   108.16  3.000
 UDA  H83   C8   H81   109.13  3.000
 UDA  H82   C8   H81   107.75  3.000
 UDA  H83   C8   C7    111.92  3.000
 UDA  H82   C8   C7    109.51  3.000
 UDA  H81   C8   C7    110.26  3.000
 UDA  C14   C11  O13   108.80  3.000
 UDA  C14   C11  C19   105.63  3.000
 UDA  O13   C11  C19   111.60  3.000
 UDA  C14   C11  O21   114.40  3.000
 UDA  O13   C11  O21   111.25  3.000
 UDA  C19   C11  O21   105.00  3.000
 UDA  H193  C19  H192  108.10  3.000
 UDA  H193  C19  H191  109.82  3.000
 UDA  H192  C19  H191  108.07  3.000
 UDA  H193  C19  C11   110.22  3.000
 UDA  H192  C19  C11   110.28  3.000
 UDA  H191  C19  C11   110.30  3.000
 UDA  P3    O13  C11   125.86  3.000
 UDA  O17   P3   O16   114.85  3.000
 UDA  O17   P3   O15   111.27  3.000
 UDA  O16   P3   O15   112.76  3.000
 UDA  O17   P3   O13   109.58  3.000
 UDA  O16   P3   O13   102.59  3.000
 UDA  O15   P3   O13   104.89  3.000
 UDA  O19   C14  O18   126.45  3.000
 UDA  O19   C14  C11   117.70  3.000
 UDA  O18   C14  C11   115.56  3.000
 UDA  H11   O11  C9    108.71  3.000
 UDA  C8    C7   O12   121.92  3.000
 UDA  C8    C7   N3    114.43  3.000
 UDA  O12   C7   N3    123.58  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
 UDA  CONST_01  N2    C3   N1   C1     0.00   0.0  0
 UDA  CONST_02  C5    N2   C3   N1     0.00   0.0  0
 UDA  CONST_03  C2    N2   C3   N1   180.00   0.0  0
 UDA  CONST_04  C6    C1   N1   C3     0.00   0.0  0
 UDA  CONST_05  O2    C3   N1   C1   180.00   0.0  0
 UDA  CONST_06  O1    C1   N1   C3   180.00   0.0  0
 UDA  CONST_07  O2    C3   N2   C5   180.00   0.0  0
 UDA  CONST_08  C2    N2   C3   O2     0.00   0.0  0
 UDA  CONST_09  HN1   N1   C3   N2   180.00   0.0  0
 UDA  CONST_10  O12   C7   N3   C18    0.00   0.0  0
 UDA  CONST_11  C8    C7   N3   C18  180.00   0.0  0
 UDA  CONST_12  HN3   N3   C7   O12  180.00   0.0  0
 UDA  Var_01    O5    P1   O4   C12  -52.80  30.0  3
 UDA  Var_02    O8    P2   O7   P1   152.32  30.0  3
 UDA  Var_03    O15   P3   O13  C11   89.35  30.0  3
 UDA  Var_04    H121  C12  O4   P1   -65.47  30.0  1
 UDA  Var_05    H81   C8   C7   N3   162.22  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
 UDA  chir_01  C9   C2   C15  O11  negativ
 UDA  chir_02  C2   O3   N2   C9   negativ
 UDA  chir_03  C4   O3   C12  C15  positiv
 UDA  chir_04  C15  O14  C4   C9   positiv
 UDA  chir_07  C10  O8   C18  O23  positiv
 UDA  chir_08  C18  N3   C13  C10  positiv
 UDA  chir_09  C13  O21  C20  C18  negativ
 UDA  chir_10  C20  O22  C13  C16  negativ
 UDA  chir_11  C16  O23  C20  C17  negativ
 UDA  chir_12  C11  O21  C14  C19  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
 UDA  plan-1  C1   0.020
 UDA  plan-1  N1   0.020
 UDA  plan-1  C3   0.020
 UDA  plan-1  N2   0.020
 UDA  plan-1  C5   0.020
 UDA  plan-1  C6   0.020
 UDA  plan-1  O1   0.020
 UDA  plan-1  O2   0.020
 UDA  plan-1  C2   0.020
 UDA  plan-1  HN1  0.020
 UDA  plan-1  H6   0.020
 UDA  plan-1  H7   0.020
 UDA  plan-2  C18  0.020
 UDA  plan-2  N3   0.020
 UDA  plan-2  O12  0.020
 UDA  plan-2  C8   0.020
 UDA  plan-2  HN3  0.020
 UDA  plan-2  C7   0.020
 UDA  plan-3  C11  0.020
 UDA  plan-3  C14  0.020
 UDA  plan-3  O18  0.020
 UDA  plan-3  O19  0.020

