# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 00:40:31 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: [(2~{R})-1-[(4-ethanoyl-1,3-thiazol-2-yl)amino]-1-oxidanylidene-propan-2-yl]azanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]([NH3+])C(=O)Nc1scc(n1)C(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
 5UE  5UE  '[(2~{R})-1-[(4-ethanoyl-1,3-thiazol-2-yl)amino]-1-oxidanylidene-propan-2-yl]azanium'  ligand  26  14  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5UE
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
 5UE  C13  C  CH3   0  -0.773  -3.8213   1.9754  -0.3672
 5UE  C01  C  CH3   0  -0.661   3.7547   1.5819   1.0261
 5UE  C02  C  CH1   0  -0.271   3.4787   0.7803  -0.2367
 5UE  C03  C  C     0   0.595   2.2348  -0.0754  -0.0780
 5UE  O04  O  O     0  -0.433   2.2870  -1.2568   0.1962
 5UE  C06  C  CR5   0   0.296  -0.1710   0.0386  -0.0208
 5UE  N07  N  N     0  -0.426  -1.2504   0.7295  -0.1523
 5UE  C08  C  CR5   0   0.225  -2.3504  -0.0436   0.0994
 5UE  C09  C  CR15  0  -0.499  -2.0880  -1.3382   0.4262
 5UE  S10  S  S2    0   0.279  -0.4023  -1.6228   0.4211
 5UE  C11  C  C     0   0.344  -3.7136   0.5280   0.0094
 5UE  O12  O  O     0  -0.393  -4.6801  -0.1688   0.2352
 5UE  N14  N  NT3   1  -0.773   4.6165  -0.1225  -0.5301
 5UE  H1   H  HCH3  0   0.269  -3.3668   2.1518  -1.3432
 5UE  H2   H  HCH3  0   0.262  -4.8634   2.2854  -0.3955
 5UE  H3   H  HCH3  0   0.268  -3.2791   2.5971   0.3467
 5UE  H5   H  HCH3  0   0.281   4.6729   2.1568   0.9160
 5UE  H6   H  HCH3  0   0.279   2.9441   2.2862   1.2017
 5UE  H7   H  HCH1  0   0.351   3.3802   1.4445  -1.0955
 5UE  H9   H  HCR5  0   0.321  -2.7874  -2.1247   0.6621
 5UE  H10  H  HNT3  0   0.472   4.7300  -0.8498   0.1789
 5UE  H11  H  HNT3  0   0.486   4.5197  -0.5932  -1.4309
 5UE  H12  H  HNT3  0   0.487   5.4920   0.4010  -0.5674
 5UE  N05  N  NH1   0  -0.695   1.0721   0.5965  -0.2196
 5UE  H4   H  HCH3  0   0.264   3.8444   0.9350   1.8980
 5UE  H8   H  HNH1  0   0.444   1.0752   1.5742  -0.4802

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
 5UE  C13  C11  single    1.499  0.020  1.499
 5UE  C09  C08  aromatic  1.361  0.020  1.361
 5UE  C09  S10  aromatic  1.710  0.020  1.710
 5UE  C11  C08  single    1.481  0.020  1.481
 5UE  C11  O12  double    1.213  0.020  1.213
 5UE  C08  N07  aromatic  1.368  0.020  1.368
 5UE  S10  C06  aromatic  1.735  0.020  1.735
 5UE  N07  C06  aromatic  1.288  0.020  1.288
 5UE  C06  N05  single    1.377  0.020  1.377
 5UE  O04  C03  double    1.214  0.020  1.214
 5UE  N14  C02  single    1.482  0.020  1.482
 5UE  C03  N05  single    1.350  0.020  1.350
 5UE  C03  C02  single    1.518  0.020  1.518
 5UE  C02  C01  single    1.521  0.020  1.521
 5UE  C13  H1   single    0.970  0.020  1.090
 5UE  C13  H2   single    0.970  0.020  1.090
 5UE  C13  H3   single    0.970  0.020  1.090
 5UE  C01  H4   single    0.970  0.020  1.090
 5UE  C01  H5   single    0.970  0.020  1.090
 5UE  C01  H6   single    0.970  0.020  1.090
 5UE  C02  H7   single    0.970  0.020  1.090
 5UE  N05  H8   single    0.860  0.020  1.020
 5UE  C09  H9   single    0.930  0.020  1.080
 5UE  N14  H10  single    0.890  0.020  1.040
 5UE  N14  H11  single    0.890  0.020  1.040
 5UE  N14  H12  single    0.890  0.020  1.040

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
 5UE  H3   C13  H2   109.31  3.000
 5UE  H3   C13  H1   106.63  3.000
 5UE  H2   C13  H1   109.26  3.000
 5UE  H3   C13  C11  110.49  3.000
 5UE  H2   C13  C11  110.52  3.000
 5UE  H1   C13  C11  110.54  3.000
 5UE  H6   C01  H5   107.62  3.000
 5UE  H6   C01  H4   108.46  3.000
 5UE  H5   C01  H4   108.96  3.000
 5UE  H6   C01  C02  109.88  3.000
 5UE  H5   C01  C02  110.32  3.000
 5UE  H4   C01  C02  111.50  3.000
 5UE  H7   C02  N14  106.54  3.000
 5UE  H7   C02  C03  110.59  3.000
 5UE  N14  C02  C03  107.85  3.000
 5UE  H7   C02  C01  110.44  3.000
 5UE  C03  C02  C01  111.03  3.000
 5UE  N14  C02  C01  110.25  3.000
 5UE  N05  C03  O04  123.02  3.000
 5UE  N05  C03  C02  114.47  3.000
 5UE  O04  C03  C02  122.47  3.000
 5UE  S10  C06  N07  115.33  3.000
 5UE  N07  C06  N05  121.63  3.000
 5UE  S10  C06  N05  123.04  3.000
 5UE  C08  N07  C06  110.61  3.000
 5UE  C11  C08  C09  124.01  3.000
 5UE  C11  C08  N07  120.73  3.000
 5UE  C09  C08  N07  115.26  3.000
 5UE  H9   C09  S10  121.24  3.000
 5UE  H9   C09  C08  128.40  3.000
 5UE  S10  C09  C08  110.35  3.000
 5UE  C09  S10  C06   88.44  3.000
 5UE  O12  C11  C08  120.03  3.000
 5UE  O12  C11  C13  122.96  3.000
 5UE  C08  C11  C13  117.00  3.000
 5UE  H12  N14  H11  106.59  3.000
 5UE  H12  N14  H10  107.16  3.000
 5UE  H11  N14  H10  107.13  3.000
 5UE  H12  N14  C02  110.70  3.000
 5UE  H11  N14  C02  112.51  3.000
 5UE  H10  N14  C02  112.42  3.000
 5UE  H8   N05  C06  115.56  3.000
 5UE  H8   N05  C03  120.34  3.000
 5UE  C06  N05  C03  124.10  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
 5UE  CONST_01  C08  C09  S10  C06     0.00   0.0  0
 5UE  CONST_02  C09  C08  N07  C06     0.00   0.0  0
 5UE  CONST_03  S10  C09  C08  N07     0.00   0.0  0
 5UE  CONST_04  C09  S10  C06  N07     0.00   0.0  0
 5UE  CONST_05  S10  C06  N07  C08     0.00   0.0  0
 5UE  CONST_06  C09  S10  C06  N05   180.00   0.0  0
 5UE  CONST_07  C08  N07  C06  N05   180.00   0.0  0
 5UE  CONST_08  C11  C08  N07  C06   180.00   0.0  0
 5UE  CONST_09  C11  C08  C09  S10   180.00   0.0  0
 5UE  CONST_10  H9   C09  S10  C06   180.00   0.0  0
 5UE  CONST_11  S10  C06  N05  C03     0.00   0.0  0
 5UE  CONST_12  N07  C06  N05  C03   180.00   0.0  0
 5UE  CONST_13  H8   N05  C06  N07     0.00   0.0  0
 5UE  CONST_14  C06  N05  C03  C02   180.00   0.0  0
 5UE  CONST_15  C06  N05  C03  O04     0.00   0.0  0
 5UE  Var_01    C09  C08  C11  C13  -179.87  30.0  2
 5UE  Var_02    H1   C13  C11  C08    59.30  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
 5UE  chir_01  C02  N14  C03  C01  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
 5UE  plan-1  C06  0.020
 5UE  plan-1  N07  0.020
 5UE  plan-1  C08  0.020
 5UE  plan-1  C09  0.020
 5UE  plan-1  S10  0.020
 5UE  plan-1  C11  0.020
 5UE  plan-1  H9   0.020
 5UE  plan-1  N05  0.020
 5UE  plan-2  C02  0.020
 5UE  plan-2  C03  0.020
 5UE  plan-2  O04  0.020
 5UE  plan-2  C06  0.020
 5UE  plan-2  N05  0.020
 5UE  plan-2  H8   0.020
 5UE  plan-3  C13  0.020
 5UE  plan-3  C08  0.020
 5UE  plan-3  C11  0.020
 5UE  plan-3  O12  0.020

