# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 29 22:31:34 2021
#   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  57  37  .  2021-08-04  2022-11-17
;
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  -0.579  24.2899   5.2210  14.8725
 2U2  C2   C  CR5   0   0.348  24.7447   3.9616  14.6404
 2U2  C5   C  CR5   0   0.274  23.3260   4.0571  12.9690
 2U2  C12  C  CR16  0  -0.529  25.4309  -1.3198  16.0964
 2U2  C15  C  CR16  0  -0.095  25.4047  -0.9451  18.8161
 2U2  C14  C  CR6   0   0.151  24.5215  -1.8226  18.2788
 2U2  C11  C  CR6   0   0.390  26.3059  -0.4428  16.6776
 2U2  C13  C  CR6   0   0.365  24.4829  -2.0724  16.8509
 2U2  C23  C  C1    0   0.171  29.2714   5.9962  17.3904
 2U2  C6   C  C     0   0.057  25.7681   3.3106  15.4458
 2U2  C29  C  C     0   0.103  31.5744   2.9675  17.2278
 2U2  C20  C  C     0   0.499  26.2619   4.0102  16.6895
 2U2  C34  C  C     0   0.533  32.9466   3.5464  17.1278
 2U2  C10  C  CH2   0  -0.247  27.3201   0.3129  15.8670
 2U2  C30  C  CH2   0  -0.539  31.3118   1.6635  16.5420
 2U2  C31  C  CH2   0  -0.543  31.6356   0.4335  17.4088
 2U2  C26  C  CH2   0  -0.194  28.6487   3.9502  18.7075
 2U2  C22  C  CH1   0  -0.220  28.1541   5.0598  17.7781
 2U2  N1   N  N     0  -0.446  24.1986   3.3092  13.5668
 2U2  N7   N  N     0  -0.090  26.1585   2.1389  15.1340
 2U2  N24  N  N     0  -0.074  30.7443   3.6475  17.9104
 2U2  N16  N  NR6   0  -0.222  26.2845  -0.2844  18.0151
 2U2  N9   N  NH2   0  -0.819  22.6571   3.7142  11.8506
 2U2  N21  N  NH1   0  -0.607  27.4871   4.5412  16.6145
 2U2  O36  O  O     0  -0.425  33.8448   2.9609  16.5756
 2U2  O33  O  O     0  -0.484  29.6037  -0.2691  18.4605
 2U2  O17  O  O     0  -0.531  23.6601  -2.8839  16.3927
 2U2  O28  O  O     0  -0.457  25.5452   4.0622  17.6728
 2U2  O35  O  OH1   0  -0.578  33.0685   4.7279  17.7010
 2U2  O37  O  OH1   0  -0.562  31.1042   0.8553  19.6654
 2U2  O18  O  OH1   0  -0.545  27.0802   0.6379  18.6137
 2U2  O8   O  O2    0  -0.378  27.1590   1.7100  15.9588
 2U2  O25  O  O2    0  -0.362  29.5364   3.0692  18.0384
 2U2  S4   S  S2    0   0.194  23.1105   5.6373  13.6899
 2U2  H1   H  HCR5  0   0.307  24.5653   5.9177  15.6480
 2U2  H2   H  HCR6  0   0.278  25.4648  -1.4427  15.0219
 2U2  H3   H  HCR6  0   0.322  25.4603  -0.7264  19.8730
 2U2  H4   H  H     0   0.222  29.7998   6.4357  18.2509
 2U2  H5   H  HCH2  0   0.270  27.2510  -0.0172  14.8290
 2U2  H6   H  HCH2  0   0.269  28.3305   0.0997  16.2165
 2U2  H7   H  HCH2  0   0.288  30.2768   1.6245  16.2017
 2U2  H8   H  HCH2  0   0.294  31.9388   1.6057  15.6539
 2U2  H9   H  HCH2  0   0.298  31.5471  -0.4545  16.7840
 2U2  H10  H  HCH2  0   0.284  32.6621   0.4907  17.7700
 2U2  H11  H  HCH2  0   0.282  27.8080   3.3382  19.0265
 2U2  H12  H  HCH2  0   0.262  29.1230   4.3776  19.5944
 2U2  H13  H  HCH1  0   0.316  27.4581   5.6680  18.3696
 2U2  H14  H  HNH2  0   0.406  22.6605   2.7364  11.6075
 2U2  H15  H  HNH2  0   0.409  21.8125   4.2052  11.6104
 2U2  H16  H  HNH1  0   0.414  28.0226   4.4341  15.7659
 2U2  H17  H  HOH1  0   0.489  33.9825   5.0386  17.6160
 2U2  H18  H  HOH1  0   0.488  30.4483   0.7634  20.3744
 2U2  H19  H  HOH1  0   0.464  23.1257  -3.0464  18.4495
 2U2  H20  H  HOH1  0   0.491  27.9728   0.2365  18.7081
 2U2  O27  O  O     0  -0.365  29.5486   6.2786  16.2545
 2U2  O19  O  OH1   0  -0.630  23.6499  -2.4897  19.0483
 2U2  C32  C  C     0   0.582  30.6764   0.2945  18.5548

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    1.348  0.020  1.348
 2U2  C5   N1   aromatic  1.295  0.020  1.295
 2U2  C5   S4   aromatic  1.750  0.020  1.750
 2U2  N1   C2   aromatic  1.370  0.020  1.370
 2U2  S4   C3   aromatic  1.721  0.020  1.721
 2U2  C2   C6   single    1.456  0.020  1.456
 2U2  C2   C3   aromatic  1.359  0.020  1.359
 2U2  N7   O8   single    1.366  0.020  1.366
 2U2  N7   C6   double    1.274  0.020  1.274
 2U2  O8   C10  single    1.409  0.020  1.409
 2U2  C6   C20  single    1.510  0.020  1.510
 2U2  O36  C34  double    1.206  0.020  1.206
 2U2  C10  C11  single    1.502  0.020  1.502
 2U2  C12  C11  double    1.368  0.020  1.368
 2U2  C12  C13  single    1.426  0.020  1.426
 2U2  O27  C23  double    1.203  0.020  1.203
 2U2  O17  C13  double    1.243  0.020  1.243
 2U2  C11  N16  single    1.347  0.020  1.347
 2U2  N21  C20  single    1.337  0.020  1.337
 2U2  N21  C22  single    1.438  0.020  1.438
 2U2  C34  C29  single    1.493  0.020  1.493
 2U2  C34  O35  single    1.319  0.020  1.319
 2U2  C20  O28  double    1.218  0.020  1.218
 2U2  C13  C14  single    1.450  0.020  1.450
 2U2  C30  C29  single    1.497  0.020  1.497
 2U2  C30  C31  single    1.539  0.020  1.539
 2U2  C29  N24  double    1.272  0.020  1.272
 2U2  N24  O25  single    1.345  0.020  1.345
 2U2  C23  C22  single    1.509  0.020  1.509
 2U2  C31  C32  single    1.501  0.020  1.501
 2U2  O25  C26  single    1.418  0.020  1.418
 2U2  C22  C26  single    1.530  0.020  1.530
 2U2  N16  O18  single    1.357  0.020  1.357
 2U2  N16  C15  single    1.361  0.020  1.361
 2U2  C14  C15  double    1.356  0.020  1.356
 2U2  C14  O19  single    1.340  0.020  1.340
 2U2  C32  O33  double    1.215  0.020  1.215
 2U2  C32  O37  single    1.316  0.020  1.316
 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  O35  H17  single    0.850  0.020  0.980
 2U2  O37  H18  single    0.850  0.020  0.980
 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   120.86  3.000
 2U2  H1   C3   C2   129.51  3.000
 2U2  S4   C3   C2   109.63  3.000
 2U2  N1   C2   C6   120.05  3.000
 2U2  C6   C2   C3   123.72  3.000
 2U2  N1   C2   C3   116.22  3.000
 2U2  S4   C5   N9   120.70  3.000
 2U2  S4   C5   N1   114.47  3.000
 2U2  N9   C5   N1   124.78  3.000
 2U2  H2   C12  C13  119.09  3.000
 2U2  H2   C12  C11  118.33  3.000
 2U2  C13  C12  C11  122.58  3.000
 2U2  H3   C15  N16  116.36  3.000
 2U2  H3   C15  C14  123.51  3.000
 2U2  N16  C15  C14  120.13  3.000
 2U2  O19  C14  C13  117.53  3.000
 2U2  O19  C14  C15  121.20  3.000
 2U2  C13  C14  C15  121.27  3.000
 2U2  N16  C11  C10  119.16  3.000
 2U2  N16  C11  C12  119.14  3.000
 2U2  C10  C11  C12  121.66  3.000
 2U2  O17  C13  C14  119.53  3.000
 2U2  C14  C13  C12  114.35  3.000
 2U2  O17  C13  C12  126.11  3.000
 2U2  H4   C23  O27  122.25  3.000
 2U2  H4   C23  C22  113.72  3.000
 2U2  O27  C23  C22  124.00  3.000
 2U2  N7   C6   C20  121.84  3.000
 2U2  C20  C6   C2   118.58  3.000
 2U2  N7   C6   C2   119.42  3.000
 2U2  N24  C29  C30  126.68  3.000
 2U2  N24  C29  C34  115.38  3.000
 2U2  C30  C29  C34  117.94  3.000
 2U2  O28  C20  N21  124.57  3.000
 2U2  O28  C20  C6   119.49  3.000
 2U2  N21  C20  C6   115.93  3.000
 2U2  O35  C34  O36  124.41  3.000
 2U2  O35  C34  C29  113.79  3.000
 2U2  O36  C34  C29  121.80  3.000
 2U2  H6   C10  H5   107.72  3.000
 2U2  H6   C10  O8   106.20  3.000
 2U2  H5   C10  O8   110.77  3.000
 2U2  H6   C10  C11  110.76  3.000
 2U2  H5   C10  C11  108.56  3.000
 2U2  O8   C10  C11  112.73  3.000
 2U2  H8   C30  H7   106.87  3.000
 2U2  H8   C30  C31  107.21  3.000
 2U2  H7   C30  C31  110.30  3.000
 2U2  H8   C30  C29  108.60  3.000
 2U2  H7   C30  C29  109.92  3.000
 2U2  C31  C30  C29  113.66  3.000
 2U2  H10  C31  H9   108.02  3.000
 2U2  H10  C31  C30  110.06  3.000
 2U2  H9   C31  C30  108.14  3.000
 2U2  H10  C31  C32  110.72  3.000
 2U2  H9   C31  C32  108.09  3.000
 2U2  C30  C31  C32  111.69  3.000
 2U2  H12  C26  H11  108.52  3.000
 2U2  H12  C26  O25  110.73  3.000
 2U2  H11  C26  O25  105.81  3.000
 2U2  H12  C26  C22  110.48  3.000
 2U2  H11  C26  C22  109.66  3.000
 2U2  O25  C26  C22  111.49  3.000
 2U2  H13  C22  N21  109.99  3.000
 2U2  H13  C22  C26  106.24  3.000
 2U2  N21  C22  C26  112.34  3.000
 2U2  H13  C22  C23  105.32  3.000
 2U2  C26  C22  C23  111.53  3.000
 2U2  N21  C22  C23  111.06  3.000
 2U2  C5   N1   C2   110.81  3.000
 2U2  O8   N7   C6   111.44  3.000
 2U2  O25  N24  C29  114.03  3.000
 2U2  O18  N16  C11  120.56  3.000
 2U2  O18  N16  C15  116.70  3.000
 2U2  C11  N16  C15  122.52  3.000
 2U2  H15  N9   H14  114.77  3.000
 2U2  H15  N9   C5   119.38  3.000
 2U2  H14  N9   C5   116.45  3.000
 2U2  H16  N21  C22  118.20  3.000
 2U2  H16  N21  C20  119.42  3.000
 2U2  C22  N21  C20  121.51  3.000
 2U2  H17  O35  C34  109.66  3.000
 2U2  H18  O37  C32  110.90  3.000
 2U2  H20  O18  N16  107.29  3.000
 2U2  N7   O8   C10  110.84  3.000
 2U2  N24  O25  C26  109.86  3.000
 2U2  C5   S4   C3    88.87  3.000
 2U2  H19  O19  C14  106.40  3.000
 2U2  O37  C32  O33  123.38  3.000
 2U2  O37  C32  C31  113.41  3.000
 2U2  O33  C32  C31  123.21  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  CONST_16  H17  O35  C34  C29   180.00   0.0  0
 2U2  CONST_17  H18  O37  C32  C31   180.00   0.0  0
 2U2  Var_01    N7   C6   C2   C3   -178.21  30.0  2
 2U2  Var_02    O8   C10  C11  C12   119.54  30.0  2
 2U2  Var_03    N21  C20  C6   C2   -106.64  30.0  2
 2U2  Var_04    C32  C31  C30  C29    68.98  30.0  3
 2U2  Var_05    C31  C30  C29  C34    87.61  30.0  1
 2U2  Var_06    O36  C34  C29  C30    -3.85  30.0  2
 2U2  Var_07    O33  C32  C31  C30    85.48  30.0  3
 2U2  Var_08    H11  C26  O25  N24  -164.30  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  H18  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  C29  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-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  C10  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  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  C29  0.020
 2U2  plan-9  C34  0.020
 2U2  plan-9  O36  0.020
 2U2  plan-9  O35  0.020
 2U2  plan-9  H17  0.020

