# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jul  6 12:12:17 2020
#   Inital geometry file: a 192 line input string
#   Ligand name: "(4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-1-[({4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-4-formyl-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oate"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(O\N=C(/C(=O)N[C@@H](CNC(=O)N[S](=O)(=O)N1N=C(N(C[C@@H](O)CO)C1=O)c2cc(O)c(O)cn2)C=O)c3csc(N)n3)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
 UE1  UE1  "(4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-1-[({4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-4-formyl-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oate"
  ligand  75  48  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_UE1
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
 UE1  N1    N  NR5    0  -0.566  -2.0911  -2.2780   0.2442
 UE1  C2    C  CR5    0   0.715  -1.5007  -1.8278  -0.9407
 UE1  N3    N  NR5    0  -0.532  -1.9931  -0.5535  -1.0516
 UE1  C4    C  CR5    0   0.493  -2.7114  -0.2775   0.0773
 UE1  N5    N  N      0  -0.266  -2.7991  -1.2882   0.8673
 UE1  N6    N  N      0  -0.575   2.2981  -2.7588   0.4540
 UE1  C7    C  CR5    0   0.333   2.9652  -3.8739   0.3282
 UE1  S8    S  S2     0   0.219   4.3083  -3.7744  -0.7693
 UE1  C9    C  CR15   0  -0.569   3.9210  -2.1197  -1.0606
 UE1  C10   C  CH1    0  -0.233   1.3430   0.6913   3.1146
 UE1  C11   C  C1     0   0.187   1.8953   1.9022   3.8114
 UE1  N12   N  NH1    0  -0.657   1.1028  -1.7552   3.3661
 UE1  C13   C  CH2    0  -0.294   1.4129  -0.5341   4.0624
 UE1  O14   O  O      0  -0.359   2.8016   2.5737   3.3939
 UE1  N15   N  NH1    0  -0.607   2.0052   0.4357   1.8654
 UE1  C16   C  C      0   0.517   1.3394  -0.0451   0.8031
 UE1  O17   O  O      0  -0.443   0.1334  -0.2006   0.7698
 UE1  C18   C  C      0   0.037   2.2105  -0.4404  -0.3609
 UE1  N19   N  N      0  -0.070   2.4027   0.3052  -1.3725
 UE1  O20   O  O2     0  -0.388   1.7689   1.4849  -1.2879
 UE1  C21   C  CT     0   0.118   2.1614   2.3986  -2.3300
 UE1  C22   C  C      0   0.408   1.0988   3.5333  -2.3270
 UE1  C23   C  CH3    0  -0.658   3.5453   2.9436  -1.9992
 UE1  C24   C  CH3    0  -0.690   2.1544   1.7265  -3.6987
 UE1  O25   O  O      0  -0.566   0.0732   3.3786  -1.6468
 UE1  O26   O  OC    -1  -0.615   1.3853   4.5072  -3.0509
 UE1  C27   C  CR5    0   0.420   2.8309  -1.7662  -0.3399
 UE1  C29   C  C      0   0.749  -0.1612  -2.0588   2.9903
 UE1  O30   O  O      0  -0.459  -1.1604  -1.6189   3.5097
 UE1  N31   N  NC1    0  -0.877  -0.1616  -2.9891   1.9347
 UE1  S32   S  S      0   1.549  -1.5177  -3.5481   1.1989
 UE1  O33   O  OS     0  -0.603  -2.5395  -3.8050   2.1734
 UE1  O34   O  OS     0  -0.614  -1.0690  -4.5561   0.2753
 UE1  O35   O  O      0  -0.454  -0.7580  -2.4139  -1.6885
 UE1  C36   C  CH2    0  -0.396  -1.5221   0.3736  -2.0581
 UE1  C37   C  CH1    0   0.008  -2.4411   0.4224  -3.2846
 UE1  C38   C  CH2    0  -0.162  -2.0297   1.6086  -4.1420
 UE1  O39   O  OH1    0  -0.693  -3.8012   0.4496  -2.9488
 UE1  O40   O  OH1    0  -0.671  -2.7631   1.5820  -5.3429
 UE1  C41   C  CR6    0   0.235  -3.2707   1.0279   0.4412
 UE1  N42   N  N      0  -0.501  -3.7893   1.7892  -0.5126
 UE1  C43   C  CR16   0  -0.133  -4.2967   2.9688  -0.1808
 UE1  C44   C  CR6    0   0.241  -4.3189   3.4473   1.1196
 UE1  C45   C  CR6    0   0.365  -3.7690   2.6405   2.1269
 UE1  C46   C  CR16   0  -0.430  -3.2319   1.4147   1.7750
 UE1  O47   O  OH1    0  -0.615  -3.7942   3.1303   3.3690
 UE1  O48   O  OH1    0  -0.615  -4.8544   4.6504   1.3629
 UE1  H9    H  HCR5   0   0.309   4.5121  -1.5118  -1.7254
 UE1  H10   H  HCH1   0   0.309   0.2874   0.9006   2.9131
 UE1  H11   H  H      0   0.216   1.3978   2.1308   4.7686
 UE1  HN12  H  HNH1   0   0.403   1.8651  -2.1757   2.8562
 UE1  H13   H  HCH2   0   0.282   2.4194  -0.6394   4.4661
 UE1  H13A  H  HCH2   0   0.276   0.7351  -0.3902   4.9023
 UE1  HN15  H  HNH1   0   0.412   3.0087   0.5338   1.8200
 UE1  H23   H  HCH3   0   0.222   4.2899   2.1451  -1.9959
 UE1  H23A  H  HCH3   0   0.228   3.8490   3.6829  -2.7371
 UE1  H23B  H  HCH3   0   0.227   3.5577   3.4243  -1.0190
 UE1  H24   H  HCH3   0   0.236   1.1828   1.2799  -3.9191
 UE1  H24A  H  HCH3   0   0.234   2.3534   2.4775  -4.4614
 UE1  H24B  H  HCH3   0   0.236   2.9125   0.9483  -3.7828
 UE1  HN28  H  HNH2   0   0.403   1.7892  -5.1046   1.4278
 UE1  HN2A  H  HNH2   0   0.418   3.1210  -5.8703   0.7091
 UE1  HN31  H  HNC1   0   0.461   0.6649  -2.9447   1.3038
 UE1  H36   H  HCH2   0   0.304  -1.3976   1.3541  -1.5991
 UE1  H36A  H  HCH2   0   0.273  -0.5233   0.0573  -2.3544
 UE1  H37   H  HCH1   0   0.221  -2.2843  -0.4924  -3.8682
 UE1  H38   H  HCH2   0   0.192  -2.1983   2.5359  -3.5757
 UE1  H38A  H  HCH2   0   0.195  -0.9495   1.5504  -4.3309
 UE1  HO39  H  HOH1   0   0.457  -3.9153   1.0494  -2.1842
 UE1  HO40  H  HOH1   0   0.454  -2.4515   2.3036  -5.8958
 UE1  H43   H  HCR6   0   0.287  -4.7137   3.5716  -0.9792
 UE1  H46   H  HCR6   0   0.302  -2.7763   0.7689   2.5161
 UE1  HO47  H  HOH1   0   0.494  -3.4176   2.5091   4.0040
 UE1  HO48  H  HOH1   0   0.483  -4.8221   4.8657   2.3029
 UE1  N28   N  NH2    0  -0.819   2.6947  -5.0062   0.9979

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
 UE1  N1   C2    single    1.398  0.020  1.398
 UE1  N1   N5    single    1.367  0.020  1.367
 UE1  N1   S32   single    1.689  0.020  1.689
 UE1  C2   N3    single    1.371  0.020  1.371
 UE1  C2   O35   double    1.206  0.020  1.206
 UE1  N3   C4    single    1.366  0.020  1.366
 UE1  N3   C36   single    1.447  0.020  1.447
 UE1  C4   N5    double    1.286  0.020  1.286
 UE1  C4   C41   single    1.466  0.020  1.466
 UE1  N6   C7    aromatic  1.305  0.020  1.305
 UE1  N6   C27   aromatic  1.378  0.020  1.378
 UE1  C7   S8    aromatic  1.737  0.020  1.737
 UE1  C7   N28   single    1.343  0.020  1.343
 UE1  S8   C9    aromatic  1.724  0.020  1.724
 UE1  C9   C27   aromatic  1.354  0.020  1.354
 UE1  C10  C11   single    1.502  0.020  1.502
 UE1  C10  C13   single    1.551  0.020  1.551
 UE1  C10  N15   single    1.437  0.020  1.437
 UE1  C11  O14   double    1.203  0.020  1.203
 UE1  N12  C13   single    1.440  0.020  1.440
 UE1  N12  C29   single    1.353  0.020  1.353
 UE1  N15  C16   single    1.343  0.020  1.343
 UE1  C16  O17   double    1.216  0.020  1.216
 UE1  C16  C18   single    1.507  0.020  1.507
 UE1  C18  N19   double    1.271  0.020  1.271
 UE1  C18  C27   single    1.464  0.020  1.464
 UE1  N19  O20   single    1.342  0.020  1.342
 UE1  O20  C21   single    1.440  0.020  1.440
 UE1  C21  C22   single    1.555  0.020  1.555
 UE1  C21  C23   single    1.524  0.020  1.524
 UE1  C21  C24   single    1.525  0.020  1.525
 UE1  C22  O25   deloc     1.240  0.020  1.240
 UE1  C22  O26   deloc     1.247  0.020  1.247
 UE1  C29  O30   double    1.209  0.020  1.209
 UE1  C29  N31   single    1.407  0.020  1.407
 UE1  N31  S32   single    1.641  0.020  1.641
 UE1  S32  O33   double    1.435  0.020  1.435
 UE1  S32  O34   double    1.439  0.020  1.439
 UE1  C36  C37   single    1.533  0.020  1.533
 UE1  C37  C38   single    1.520  0.020  1.520
 UE1  C37  O39   single    1.401  0.020  1.401
 UE1  C38  O40   single    1.407  0.020  1.407
 UE1  C41  N42   aromatic  1.326  0.020  1.326
 UE1  C41  C46   aromatic  1.389  0.020  1.389
 UE1  N42  C43   aromatic  1.326  0.020  1.326
 UE1  C43  C44   aromatic  1.386  0.020  1.386
 UE1  C44  C45   aromatic  1.403  0.020  1.403
 UE1  C44  O48   single    1.339  0.020  1.339
 UE1  C45  C46   aromatic  1.384  0.020  1.384
 UE1  C45  O47   single    1.335  0.020  1.335
 UE1  C9   H9    single    0.930  0.020  1.080
 UE1  C10  H10   single    0.970  0.020  1.090
 UE1  C11  H11   single    0.930  0.020  1.080
 UE1  N12  HN12  single    0.890  0.020  1.040
 UE1  C13  H13   single    0.970  0.020  1.090
 UE1  C13  H13A  single    0.970  0.020  1.090
 UE1  N15  HN15  single    0.860  0.020  1.020
 UE1  C23  H23   single    0.970  0.020  1.090
 UE1  C23  H23A  single    0.970  0.020  1.090
 UE1  C23  H23B  single    0.970  0.020  1.090
 UE1  C24  H24   single    0.970  0.020  1.090
 UE1  C24  H24A  single    0.970  0.020  1.090
 UE1  C24  H24B  single    0.970  0.020  1.090
 UE1  N28  HN28  single    0.890  0.020  1.040
 UE1  N28  HN2A  single    0.890  0.020  1.040
 UE1  N31  HN31  single    0.890  0.020  1.040
 UE1  C36  H36   single    0.970  0.020  1.090
 UE1  C36  H36A  single    0.970  0.020  1.090
 UE1  C37  H37   single    0.970  0.020  1.090
 UE1  C38  H38   single    0.970  0.020  1.090
 UE1  C38  H38A  single    0.970  0.020  1.090
 UE1  O39  HO39  single    0.850  0.020  0.980
 UE1  O40  HO40  single    0.850  0.020  0.980
 UE1  C43  H43   single    0.930  0.020  1.080
 UE1  C46  H46   single    0.930  0.020  1.080
 UE1  O47  HO47  single    0.850  0.020  0.980
 UE1  O48  HO48  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
 UE1  S32   N1   N5    117.55  3.000
 UE1  S32   N1   C2    125.29  3.000
 UE1  N5    N1   C2    111.82  3.000
 UE1  O35   C2   N3    128.53  3.000
 UE1  O35   C2   N1    128.97  3.000
 UE1  N3    C2   N1    102.49  3.000
 UE1  C36   N3   C4    128.05  3.000
 UE1  C36   N3   C2    122.34  3.000
 UE1  C4    N3   C2    108.05  3.000
 UE1  C41   C4   N5    121.43  3.000
 UE1  C41   C4   N3    125.84  3.000
 UE1  N5    C4   N3    112.63  3.000
 UE1  C4    N5   N1    104.70  3.000
 UE1  C27   N6   C7    111.23  3.000
 UE1  N28   C7   S8    121.26  3.000
 UE1  N28   C7   N6    124.69  3.000
 UE1  S8    C7   N6    114.02  3.000
 UE1  C9    S8   C7     89.31  3.000
 UE1  H9    C9   C27   128.53  3.000
 UE1  H9    C9   S8    121.50  3.000
 UE1  C27   C9   S8    109.97  3.000
 UE1  H10   C10  N15   108.57  3.000
 UE1  H10   C10  C13   107.88  3.000
 UE1  N15   C10  C13   111.72  3.000
 UE1  H10   C10  C11   106.60  3.000
 UE1  N15   C10  C11   112.16  3.000
 UE1  C13   C10  C11   109.69  3.000
 UE1  H11   C11  O14   121.70  3.000
 UE1  H11   C11  C10   113.82  3.000
 UE1  O14   C11  C10   124.48  3.000
 UE1  HN12  N12  C29   118.16  3.000
 UE1  HN12  N12  C13   115.80  3.000
 UE1  C29   N12  C13   121.72  3.000
 UE1  H13A  C13  H13   107.58  3.000
 UE1  H13A  C13  N12   110.56  3.000
 UE1  H13   C13  N12   107.23  3.000
 UE1  H13A  C13  C10   109.82  3.000
 UE1  H13   C13  C10   110.15  3.000
 UE1  N12   C13  C10   111.41  3.000
 UE1  HN15  N15  C16   119.49  3.000
 UE1  HN15  N15  C10   118.69  3.000
 UE1  C16   N15  C10   121.53  3.000
 UE1  C18   C16  O17   121.24  3.000
 UE1  C18   C16  N15   114.74  3.000
 UE1  O17   C16  N15   123.98  3.000
 UE1  C27   C18  N19   118.59  3.000
 UE1  C27   C18  C16   118.13  3.000
 UE1  N19   C18  C16   123.25  3.000
 UE1  O20   N19  C18   113.21  3.000
 UE1  C21   O20  N19   112.54  3.000
 UE1  C24   C21  C23   110.90  3.000
 UE1  C24   C21  C22   108.68  3.000
 UE1  C23   C21  C22   111.06  3.000
 UE1  C24   C21  O20   111.63  3.000
 UE1  C23   C21  O20   108.50  3.000
 UE1  C22   C21  O20   105.98  3.000
 UE1  O26   C22  O25   127.29  3.000
 UE1  O26   C22  C21   114.33  3.000
 UE1  O25   C22  C21   118.37  3.000
 UE1  H23B  C23  H23A  107.85  3.000
 UE1  H23B  C23  H23   108.15  3.000
 UE1  H23A  C23  H23   107.98  3.000
 UE1  H23B  C23  C21   111.27  3.000
 UE1  H23A  C23  C21   110.45  3.000
 UE1  H23   C23  C21   111.01  3.000
 UE1  H24B  C24  H24A  108.15  3.000
 UE1  H24B  C24  H24   108.14  3.000
 UE1  H24A  C24  H24   107.66  3.000
 UE1  H24B  C24  C21   112.39  3.000
 UE1  H24A  C24  C21   108.90  3.000
 UE1  H24   C24  C21   111.44  3.000
 UE1  C18   C27  C9    124.76  3.000
 UE1  C18   C27  N6    119.78  3.000
 UE1  C9    C27  N6    115.46  3.000
 UE1  N31   C29  O30   124.24  3.000
 UE1  N31   C29  N12   110.91  3.000
 UE1  O30   C29  N12   124.83  3.000
 UE1  HN31  N31  S32   113.51  3.000
 UE1  HN31  N31  C29   115.24  3.000
 UE1  S32   N31  C29   124.18  3.000
 UE1  O34   S32  O33   122.18  3.000
 UE1  O34   S32  N31   105.59  3.000
 UE1  O33   S32  N31   110.17  3.000
 UE1  O34   S32  N1    105.65  3.000
 UE1  O33   S32  N1    106.06  3.000
 UE1  N31   S32  N1    106.13  3.000
 UE1  H36A  C36  H36   105.73  3.000
 UE1  H36A  C36  C37   109.96  3.000
 UE1  H36   C36  C37   112.13  3.000
 UE1  H36A  C36  N3    107.56  3.000
 UE1  H36   C36  N3    108.70  3.000
 UE1  C37   C36  N3    112.44  3.000
 UE1  H37   C37  O39   106.41  3.000
 UE1  H37   C37  C38   108.18  3.000
 UE1  O39   C37  C38   112.50  3.000
 UE1  H37   C37  C36   108.27  3.000
 UE1  O39   C37  C36   113.00  3.000
 UE1  C38   C37  C36   108.29  3.000
 UE1  H38A  C38  H38   106.51  3.000
 UE1  H38A  C38  O40   111.40  3.000
 UE1  H38   C38  O40   112.05  3.000
 UE1  H38A  C38  C37   108.77  3.000
 UE1  H38   C38  C37   109.03  3.000
 UE1  O40   C38  C37   109.00  3.000
 UE1  HO39  O39  C37   108.20  3.000
 UE1  HO40  O40  C38   107.93  3.000
 UE1  C46   C41  N42   122.80  3.000
 UE1  C46   C41  C4    118.39  3.000
 UE1  N42   C41  C4    118.81  3.000
 UE1  C43   N42  C41   118.71  3.000
 UE1  H43   C43  C44   119.54  3.000
 UE1  H43   C43  N42   117.23  3.000
 UE1  C44   C43  N42   123.23  3.000
 UE1  O48   C44  C45   122.88  3.000
 UE1  O48   C44  C43   119.15  3.000
 UE1  C45   C44  C43   117.96  3.000
 UE1  O47   C45  C46   124.66  3.000
 UE1  O47   C45  C44   116.71  3.000
 UE1  C46   C45  C44   118.62  3.000
 UE1  H46   C46  C45   121.15  3.000
 UE1  H46   C46  C41   120.17  3.000
 UE1  C45   C46  C41   118.68  3.000
 UE1  HO47  O47  C45   111.63  3.000
 UE1  HO48  O48  C44   111.35  3.000
 UE1  HN2A  N28  HN28  114.81  3.000
 UE1  HN2A  N28  C7    119.72  3.000
 UE1  HN28  N28  C7    118.44  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
 UE1  CONST_01  C9    S8   C7   N6     0.00   0.0  0
 UE1  CONST_02  S8    C9   C27  N6     0.00   0.0  0
 UE1  CONST_03  C9    C27  N6   C7     0.00   0.0  0
 UE1  CONST_04  C27   C9   S8   C7     0.00   0.0  0
 UE1  CONST_05  C27   N6   C7   S8     0.00   0.0  0
 UE1  CONST_06  C44   C43  N42  C41    0.00   0.0  0
 UE1  CONST_07  C44   C45  C46  C41    0.00   0.0  0
 UE1  CONST_08  C45   C46  C41  N42    0.00   0.0  0
 UE1  CONST_09  C45   C44  C43  N42    0.00   0.0  0
 UE1  CONST_10  C46   C41  N42  C43    0.00   0.0  0
 UE1  CONST_11  C46   C45  C44  C43    0.00   0.0  0
 UE1  CONST_12  C43   N42  C41  C4   180.00   0.0  0
 UE1  CONST_13  C45   C46  C41  C4   180.00   0.0  0
 UE1  CONST_14  C4    N3   C2   N1     0.00   0.0  0
 UE1  CONST_15  N3    C4   N5   N1     0.00   0.0  0
 UE1  CONST_16  C41   C4   N5   N1   180.00   0.0  0
 UE1  CONST_17  C4    N5   N1   C2     0.00   0.0  0
 UE1  CONST_18  N5    C4   N3   C2     0.00   0.0  0
 UE1  CONST_19  C41   C4   N3   C2   180.00   0.0  0
 UE1  CONST_20  N5    N1   C2   N3     0.00   0.0  0
 UE1  CONST_21  C18   C27  N6   C7   180.00   0.0  0
 UE1  CONST_22  C18   C27  C9   S8   180.00   0.0  0
 UE1  CONST_23  N28   C7   S8   C9   180.00   0.0  0
 UE1  CONST_24  N28   C7   N6   C27  180.00   0.0  0
 UE1  CONST_25  O47   C45  C46  C41  180.00   0.0  0
 UE1  CONST_26  O48   C44  C43  N42  180.00   0.0  0
 UE1  CONST_27  O47   C45  C44  C43  180.00   0.0  0
 UE1  CONST_28  O48   C44  C45  C46  180.00   0.0  0
 UE1  CONST_29  C36   N3   C2   N1   180.00   0.0  0
 UE1  CONST_31  O35   C2   N3   C4   180.00   0.0  0
 UE1  CONST_33  O35   C2   N1   N5   180.00   0.0  0
 UE1  CONST_34  C36   N3   C4   N5   180.00   0.0  0
 UE1  CONST_35  C41   C4   N3   C36    0.00   0.0  0
 UE1  CONST_36  H46   C46  C41  C4     0.00   0.0  0
 UE1  CONST_37  H9    C9   C27  N6   180.00   0.0  0
 UE1  CONST_38  H43   C43  N42  C41  180.00   0.0  0
 UE1  CONST_40  C36   N3   C2   O35    0.00   0.0  0
 UE1  CONST_42  HN2A  N28  C7   N6   180.00   0.0  0
 UE1  CONST_43  O17   C16  N15  C10    0.00   0.0  0
 UE1  CONST_44  C18   C16  N15  C10  180.00   0.0  0
 UE1  CONST_46  S32   N31  C29  O30    0.00   0.0  0
 UE1  CONST_47  S32   N31  C29  N12  180.00   0.0  0
 UE1  CONST_49  HN15  N15  C16  O17  180.00   0.0  0
 UE1  CONST_50  HN12  N12  C29  O30  180.00   0.0  0
 UE1  Var_01    N42   C41  C4   N3    38.63  30.0  2
 UE1  Var_02    N31   S32  N1   C2    72.24  30.0  3
 UE1  Var_03    C37   C36  N3   C2    97.76  30.0  3
 UE1  Var_04    C16   C18  C27  N6    21.16  30.0  3
 UE1  Var_05    C27   C18  N19  O20  179.03   0.0  2
 UE1  Var_06    C29   N31  S32  N1    73.24  30.0  1
 UE1  Var_07    C29   N12  C13  C10  -73.38  30.0  1
 UE1  Var_08    C22   C21  O20  N19  165.38  30.0  3
 UE1  Var_09    O25   C22  C21  O20  -10.38  30.0  3
 UE1  Var_10    H23   C23  C21  O20   63.57  30.0  3
 UE1  Var_11    H24   C24  C21  O20   55.46  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
 UE1  chir_01  C10  C11  C13  N15  positiv
 UE1  chir_02  C37  C36  C38  O39  positiv

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
 UE1  plan-1  N1    0.020
 UE1  plan-1  C2    0.020
 UE1  plan-1  N3    0.020
 UE1  plan-1  C4    0.020
 UE1  plan-1  N5    0.020
 UE1  plan-1  S32   0.020
 UE1  plan-1  O35   0.020
 UE1  plan-1  C36   0.020
 UE1  plan-1  C41   0.020
 UE1  plan-2  C21   0.020
 UE1  plan-2  C22   0.020
 UE1  plan-2  O25   0.020
 UE1  plan-2  O26   0.020
 UE1  plan-3  C10   0.020
 UE1  plan-3  C11   0.020
 UE1  plan-3  O14   0.020
 UE1  plan-3  H11   0.020
 UE1  plan-4  N6    0.020
 UE1  plan-4  C7    0.020
 UE1  plan-4  S8    0.020
 UE1  plan-4  C9    0.020
 UE1  plan-4  C18   0.020
 UE1  plan-4  C27   0.020
 UE1  plan-4  H9    0.020
 UE1  plan-4  N28   0.020
 UE1  plan-5  C16   0.020
 UE1  plan-5  C18   0.020
 UE1  plan-5  N19   0.020
 UE1  plan-5  O20   0.020
 UE1  plan-5  C27   0.020
 UE1  plan-6  C4    0.020
 UE1  plan-6  C41   0.020
 UE1  plan-6  N42   0.020
 UE1  plan-6  C43   0.020
 UE1  plan-6  C44   0.020
 UE1  plan-6  C45   0.020
 UE1  plan-6  C46   0.020
 UE1  plan-6  O47   0.020
 UE1  plan-6  O48   0.020
 UE1  plan-6  H43   0.020
 UE1  plan-6  H46   0.020
 UE1  plan-7  C10   0.020
 UE1  plan-7  N15   0.020
 UE1  plan-7  C16   0.020
 UE1  plan-7  O17   0.020
 UE1  plan-7  C18   0.020
 UE1  plan-7  HN15  0.020
 UE1  plan-8  N12   0.020
 UE1  plan-8  C13   0.020
 UE1  plan-8  C29   0.020
 UE1  plan-8  O30   0.020
 UE1  plan-8  N31   0.020
 UE1  plan-8  S32   0.020
 UE1  plan-8  HN12  0.020
 UE1  plan-8  HN31  0.020
 UE1  plan-9  C7    0.020
 UE1  plan-9  HN28  0.020
 UE1  plan-9  HN2A  0.020
 UE1  plan-9  N28   0.020

