# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon May 25 17:21:04 2020
#   Inital geometry file: a 155 line input string
#   Ligand name: (2E)-2-({[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}acetyl]amino}-3-oxopropyl]oxy}imino)pentanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1scc(n1)/C(=N/OCC2=CC(=O)C(=CN2O)O)C(=O)N[C@@H](CO/N=C(CCC(O)=O)/C(O)=O)C=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
 2U2  2U2  '(2E)-2-({[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}acetyl]amino}-3-oxopropyl]oxy}imino)pentanedioic acid'  ligand  55  37  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2U2
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
 2U2  C3   C  CR15   0  -0.536  -0.2590  -3.4642   1.2246
 2U2  C2   C  CR5    0   0.287  -0.0809  -2.2062   0.7551
 2U2  C5   C  CR5    0   0.305   1.9823  -2.9151   0.4411
 2U2  C12  C  C1     0  -0.573  -5.3061   1.0549   0.1166
 2U2  C15  C  C1     0  -0.195  -7.7451   0.2652  -0.9005
 2U2  C14  C  C      0   0.197  -7.6097   1.5441  -0.4793
 2U2  C11  C  C      0   0.290  -5.4866  -0.2294  -0.3202
 2U2  C13  C  C      0   0.383  -6.3535   2.0226   0.0701
 2U2  C23  C  C1     0   0.208   0.9371   2.9354  -0.0363
 2U2  C6   C  C      0   0.066  -1.1473  -1.1932   0.6799
 2U2  C20  C  C      0   0.590  -0.8816   0.2303   1.1320
 2U2  C34  C  C      0   0.406   6.2286  -0.3275   1.3799
 2U2  C30  C  CH2    0  -0.491   4.7970   0.2005  -0.7496
 2U2  C31  C  CH2    0  -0.636   5.3565   1.4582  -1.4121
 2U2  C26  C  CH2    0  -0.186   2.1441   1.8723   1.8582
 2U2  C22  C  CH1    0  -0.243   0.8082   1.9945   1.1410
 2U2  N1   N  N      0  -0.382   1.1817  -1.9003   0.3159
 2U2  N7   N  N      0  -0.099  -2.2739  -1.6271   0.2732
 2U2  N24  N  N      0  -0.124   4.1422   0.7944   1.5464
 2U2  N16  N  NT     0  -0.120  -6.6905  -0.5929  -0.7991
 2U2  N9   N  NH2    0  -0.820   3.2930  -2.8989   0.1323
 2U2  N21  N  NH1    0  -0.744   0.3083   0.7079   0.7463
 2U2  O36  O  O      0  -0.539   7.1216  -0.6522   0.5761
 2U2  O33  O  O      0  -0.403   4.7366   0.5118  -3.5202
 2U2  O17  O  O      0  -0.596  -6.2679   3.2031   0.4484
 2U2  O28  O  O      0  -0.371  -1.6946   0.8457   1.7983
 2U2  O35  O  OC    -1  -0.684   6.2556  -0.4123   2.6181
 2U2  O37  O  OC    -1  -0.665   5.6441   2.5458  -3.4909
 2U2  O18  O  OH1    0  -0.578  -6.8514  -1.8492  -1.2925
 2U2  O8   O  O2     0  -0.383  -3.2634  -0.7120   0.2435
 2U2  S4   S  S2     0   0.145   1.2270  -4.3341   1.1171
 2U2  H1   H  HCR5   0   0.276  -1.1496  -3.9146   1.6308
 2U2  H2   H  H      0   0.281  -4.3443   1.3530   0.5083
 2U2  H3   H  H      0   0.317  -8.6565  -0.1385  -1.3178
 2U2  H4   H  H      0   0.266   1.3913   3.9087   0.2206
 2U2  H5   H  HCH2   0   0.264  -4.7450  -2.1521   0.2771
 2U2  H6   H  HCH2   0   0.286  -4.2299  -1.6346  -1.3352
 2U2  H7   H  HCH2   0   0.254   5.3285  -0.6697  -1.1329
 2U2  H8   H  HCH2   0   0.216   3.7441   0.0924  -1.0180
 2U2  H9   H  HCH2   0   0.249   6.4146   1.5621  -1.1514
 2U2  H10  H  HCH2   0   0.207   4.8647   2.3451  -1.0014
 2U2  H11  H  HCH2   0   0.258   2.4765   2.8567   2.2071
 2U2  H12  H  HCH2   0   0.265   2.0358   1.2211   2.7288
 2U2  H13  H  HCH1   0   0.341   0.1086   2.4653   1.8398
 2U2  H14  H  HNH2   0   0.400   3.6057  -2.1366  -0.4474
 2U2  H15  H  HNH2   0   0.417   3.7725  -3.7691  -0.0270
 2U2  H16  H  HNH1   0   0.402   0.9504   0.0661   0.2870
 2U2  H19  H  HOH1   0   0.489  -8.2906   3.2541  -0.1931
 2U2  H20  H  HOH1   0   0.505  -7.2283  -2.3831  -0.5759
 2U2  O27  O  O      0  -0.461   0.5709   2.6829  -1.1519
 2U2  C32  C  C      0   0.328   5.2296   1.5013  -2.9455
 2U2  O25  O  O2     0  -0.412   3.0431   1.3278   0.9178
 2U2  C10  C  CH2    0  -0.146  -4.4231  -1.2892  -0.3146
 2U2  O19  O  OH1    0  -0.547  -8.6243   2.4162  -0.5539
 2U2  C29  C  C      0   0.037   4.9613   0.2510   0.7380

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
 2U2  N9   C5   single    1.347  0.020  1.347
 2U2  C5   N1   aromatic  1.299  0.020  1.299
 2U2  C5   S4   aromatic  1.744  0.020  1.744
 2U2  N1   C2   aromatic  1.371  0.020  1.371
 2U2  S4   C3   aromatic  1.725  0.020  1.725
 2U2  C2   C6   single    1.473  0.020  1.473
 2U2  C2   C3   aromatic  1.355  0.020  1.355
 2U2  N7   O8   single    1.348  0.020  1.348
 2U2  N7   C6   double    1.274  0.020  1.274
 2U2  O8   C10  single    1.410  0.020  1.410
 2U2  C6   C20  single    1.517  0.020  1.517
 2U2  O36  C34  deloc     1.245  0.020  1.245
 2U2  C10  C11  single    1.501  0.020  1.501
 2U2  C12  C11  double    1.369  0.020  1.369
 2U2  C12  C13  single    1.427  0.020  1.427
 2U2  O27  C23  double    1.201  0.020  1.201
 2U2  O17  C13  double    1.243  0.020  1.243
 2U2  C11  N16  single    1.346  0.020  1.346
 2U2  N21  C20  single    1.339  0.020  1.339
 2U2  N21  C22  single    1.436  0.020  1.436
 2U2  C34  C29  single    1.534  0.020  1.534
 2U2  C34  O35  deloc     1.241  0.020  1.241
 2U2  C20  O28  double    1.218  0.020  1.218
 2U2  C13  C14  single    1.452  0.020  1.452
 2U2  C30  C29  single    1.497  0.020  1.497
 2U2  C30  C31  single    1.528  0.020  1.528
 2U2  C29  N24  double    1.273  0.020  1.273
 2U2  N24  O25  single    1.374  0.020  1.374
 2U2  C23  C22  single    1.513  0.020  1.513
 2U2  C31  C32  single    1.539  0.020  1.539
 2U2  O25  C26  single    1.410  0.020  1.410
 2U2  C22  C26  single    1.521  0.020  1.521
 2U2  N16  O18  single    1.359  0.020  1.359
 2U2  N16  C15  single    1.363  0.020  1.363
 2U2  C14  C15  double    1.353  0.020  1.353
 2U2  C14  O19  single    1.340  0.020  1.340
 2U2  C32  O33  deloc     1.246  0.020  1.246
 2U2  C32  O37  deloc     1.249  0.020  1.249
 2U2  C3   H1   single    0.930  0.020  1.080
 2U2  C12  H2   single    0.930  0.020  1.080
 2U2  C15  H3   single    0.930  0.020  1.080
 2U2  C23  H4   single    0.930  0.020  1.080
 2U2  C10  H5   single    0.970  0.020  1.090
 2U2  C10  H6   single    0.970  0.020  1.090
 2U2  C30  H7   single    0.970  0.020  1.090
 2U2  C30  H8   single    0.970  0.020  1.090
 2U2  C31  H9   single    0.970  0.020  1.090
 2U2  C31  H10  single    0.970  0.020  1.090
 2U2  C26  H11  single    0.970  0.020  1.090
 2U2  C26  H12  single    0.970  0.020  1.090
 2U2  C22  H13  single    0.970  0.020  1.090
 2U2  N9   H14  single    0.890  0.020  1.040
 2U2  N9   H15  single    0.890  0.020  1.040
 2U2  N21  H16  single    0.860  0.020  1.020
 2U2  O19  H19  single    0.850  0.020  0.980
 2U2  O18  H20  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
 2U2  H1   C3   S4   121.64  3.000
 2U2  H1   C3   C2   128.87  3.000
 2U2  S4   C3   C2   109.48  3.000
 2U2  N1   C2   C6   119.80  3.000
 2U2  C6   C2   C3   124.14  3.000
 2U2  N1   C2   C3   116.05  3.000
 2U2  S4   C5   N9   121.35  3.000
 2U2  S4   C5   N1   113.97  3.000
 2U2  N9   C5   N1   124.65  3.000
 2U2  H2   C12  C13  118.57  3.000
 2U2  H2   C12  C11  119.47  3.000
 2U2  C13  C12  C11  121.96  3.000
 2U2  H3   C15  N16  116.49  3.000
 2U2  H3   C15  C14  123.89  3.000
 2U2  N16  C15  C14  119.62  3.000
 2U2  O19  C14  C13  117.50  3.000
 2U2  O19  C14  C15  121.46  3.000
 2U2  C13  C14  C15  121.04  3.000
 2U2  N16  C11  C10  116.38  3.000
 2U2  N16  C11  C12  119.02  3.000
 2U2  C10  C11  C12  124.60  3.000
 2U2  O17  C13  C14  119.19  3.000
 2U2  C14  C13  C12  115.08  3.000
 2U2  O17  C13  C12  125.72  3.000
 2U2  H4   C23  O27  121.79  3.000
 2U2  H4   C23  C22  113.72  3.000
 2U2  O27  C23  C22  124.49  3.000
 2U2  N7   C6   C20  124.73  3.000
 2U2  C20  C6   C2   120.23  3.000
 2U2  N7   C6   C2   114.98  3.000
 2U2  O28  C20  N21  124.79  3.000
 2U2  O28  C20  C6   121.35  3.000
 2U2  N21  C20  C6   113.86  3.000
 2U2  O35  C34  O36  127.65  3.000
 2U2  O35  C34  C29  117.46  3.000
 2U2  O36  C34  C29  114.89  3.000
 2U2  H8   C30  H7   107.75  3.000
 2U2  H8   C30  C31  109.15  3.000
 2U2  H7   C30  C31  109.05  3.000
 2U2  H8   C30  C29  110.69  3.000
 2U2  H7   C30  C29  108.84  3.000
 2U2  C31  C30  C29  111.27  3.000
 2U2  H10  C31  H9   105.56  3.000
 2U2  H10  C31  C30  109.87  3.000
 2U2  H9   C31  C30  109.20  3.000
 2U2  H10  C31  C32  108.31  3.000
 2U2  H9   C31  C32  108.32  3.000
 2U2  C30  C31  C32  115.14  3.000
 2U2  H12  C26  H11  108.16  3.000
 2U2  H12  C26  O25  111.37  3.000
 2U2  H11  C26  O25  111.45  3.000
 2U2  H12  C26  C22  109.66  3.000
 2U2  H11  C26  C22  110.14  3.000
 2U2  O25  C26  C22  106.05  3.000
 2U2  H13  C22  N21  109.78  3.000
 2U2  H13  C22  C26  107.13  3.000
 2U2  N21  C22  C26  111.31  3.000
 2U2  H13  C22  C23  106.48  3.000
 2U2  C26  C22  C23  110.00  3.000
 2U2  N21  C22  C23  111.91  3.000
 2U2  C5   N1   C2   111.25  3.000
 2U2  O8   N7   C6   115.15  3.000
 2U2  O25  N24  C29  112.96  3.000
 2U2  O18  N16  C11  118.99  3.000
 2U2  O18  N16  C15  117.60  3.000
 2U2  C11  N16  C15  123.26  3.000
 2U2  H15  N9   H14  114.54  3.000
 2U2  H15  N9   C5   119.32  3.000
 2U2  H14  N9   C5   116.30  3.000
 2U2  H16  N21  C22  118.01  3.000
 2U2  H16  N21  C20  117.77  3.000
 2U2  C22  N21  C20  123.36  3.000
 2U2  H20  O18  N16  106.65  3.000
 2U2  N7   O8   C10  109.54  3.000
 2U2  C5   S4   C3    89.25  3.000
 2U2  O37  C32  O33  126.45  3.000
 2U2  O37  C32  C31  115.53  3.000
 2U2  O33  C32  C31  118.02  3.000
 2U2  N24  O25  C26  110.78  3.000
 2U2  H6   C10  H5   107.88  3.000
 2U2  H6   C10  O8   110.67  3.000
 2U2  H5   C10  O8   110.52  3.000
 2U2  H6   C10  C11  110.14  3.000
 2U2  H5   C10  C11  110.50  3.000
 2U2  O8   C10  C11  107.16  3.000
 2U2  H19  O19  C14  106.29  3.000
 2U2  N24  C29  C30  125.08  3.000
 2U2  N24  C29  C34  115.27  3.000
 2U2  C30  C29  C34  119.58  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
 2U2  CONST_01  N1   C5   S4   C3      0.00   0.0  0
 2U2  CONST_02  C5   N1   C2   C3      0.00   0.0  0
 2U2  CONST_03  S4   C5   N1   C2      0.00   0.0  0
 2U2  CONST_04  C5   S4   C3   C2      0.00   0.0  0
 2U2  CONST_05  S4   C3   C2   N1      0.00   0.0  0
 2U2  CONST_06  N9   C5   S4   C3    180.00   0.0  0
 2U2  CONST_07  N9   C5   N1   C2    180.00   0.0  0
 2U2  CONST_08  C6   C2   N1   C5    180.00   0.0  0
 2U2  CONST_09  S4   C3   C2   C6    180.00   0.0  0
 2U2  CONST_10  H1   C3   S4   C5    180.00   0.0  0
 2U2  CONST_13  C22  N21  C20  C6    180.00   0.0  0
 2U2  CONST_14  O28  C20  N21  C22     0.00   0.0  0
 2U2  CONST_15  H16  N21  C20  C6      0.00   0.0  0
 2U2  Var_01    N7   C6   C2   C3    -41.83  30.0  2
 2U2  Var_02    O8   C10  C11  C12     1.42  30.0  2
 2U2  Var_03    N21  C20  C6   C2     42.02  30.0  2
 2U2  Var_04    C32  C31  C30  C29  -179.83  30.0  3
 2U2  Var_05    C31  C30  C29  C34   -90.72  30.0  1
 2U2  Var_06    O36  C34  C29  C30     8.86  30.0  2
 2U2  Var_07    O33  C32  C31  C30    -2.48  30.0  3
 2U2  Var_08    H11  C26  O25  N24    78.79  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
 2U2  chir_01  C22  N21  C23  C26  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
 2U2  plan-1  C3   0.020
 2U2  plan-1  C2   0.020
 2U2  plan-1  C5   0.020
 2U2  plan-1  C6   0.020
 2U2  plan-1  N1   0.020
 2U2  plan-1  N9   0.020
 2U2  plan-1  S4   0.020
 2U2  plan-1  H1   0.020
 2U2  plan-2  C31  0.020
 2U2  plan-2  O33  0.020
 2U2  plan-2  O37  0.020
 2U2  plan-2  C32  0.020
 2U2  plan-3  C2   0.020
 2U2  plan-3  C6   0.020
 2U2  plan-3  C20  0.020
 2U2  plan-3  N7   0.020
 2U2  plan-3  O8   0.020
 2U2  plan-4  C23  0.020
 2U2  plan-4  C22  0.020
 2U2  plan-4  H4   0.020
 2U2  plan-4  O27  0.020
 2U2  plan-5  C34  0.020
 2U2  plan-5  C30  0.020
 2U2  plan-5  N24  0.020
 2U2  plan-5  O25  0.020
 2U2  plan-5  C29  0.020
 2U2  plan-6  C12  0.020
 2U2  plan-6  C15  0.020
 2U2  plan-6  C14  0.020
 2U2  plan-6  C11  0.020
 2U2  plan-6  C13  0.020
 2U2  plan-6  N16  0.020
 2U2  plan-6  O17  0.020
 2U2  plan-6  O18  0.020
 2U2  plan-6  H2   0.020
 2U2  plan-6  H3   0.020
 2U2  plan-6  C10  0.020
 2U2  plan-6  O19  0.020
 2U2  plan-7  C6   0.020
 2U2  plan-7  C20  0.020
 2U2  plan-7  C22  0.020
 2U2  plan-7  N21  0.020
 2U2  plan-7  O28  0.020
 2U2  plan-7  H16  0.020
 2U2  plan-8  C5   0.020
 2U2  plan-8  N9   0.020
 2U2  plan-8  H14  0.020
 2U2  plan-8  H15  0.020
 2U2  plan-9  C34  0.020
 2U2  plan-9  O36  0.020
 2U2  plan-9  O35  0.020
 2U2  plan-9  C29  0.020

