# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 23:00:10 2022
#   Inital geometry file: a 77 line input string
#   Ligand name: 4-[(2S)-2-ammonio-2-carboxyethyl]-5-tert-butylisothiazol-3-olate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1snc([O-])c1C[C@H]([NH3+])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
 U1K  U1K  4-[(2S)-2-ammonio-2-carboxyethyl]-5-tert-butylisothiazol-3-olate  ligand  31  16  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U1K
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
 U1K  O1    O  OC    -1  -0.584   3.4050   1.5198  -0.0504
 U1K  C2    C  C      0   0.435   3.3921   0.2798  -0.0565
 U1K  O3    O  O      0  -0.590   4.3111  -0.5041   0.2485
 U1K  C4    C  CH1    0  -0.206   2.0426  -0.3627  -0.4601
 U1K  C5    C  CH2    0  -0.572   0.9875  -0.1281   0.6257
 U1K  C6    C  C      0  -0.014  -0.4134  -0.4646   0.2091
 U1K  C7    C  C      0  -0.143  -1.4453   0.3934  -0.0153
 U1K  S8    S  S2     0   0.260  -2.8504  -0.5429  -0.3919
 U1K  N9    N  N      0  -0.639  -2.0986  -2.0213  -0.2839
 U1K  C10   C  C      0   0.414  -0.8219  -1.8577   0.0261
 U1K  O11   O  OC    -1  -0.642  -0.0062  -2.8374   0.1390
 U1K  C12   C  CT     0  -0.179  -1.5181   1.9059   0.0478
 U1K  C13   C  CH3    0  -0.639  -0.4568   2.5320  -0.8668
 U1K  C14   C  CH3    0  -0.628  -1.3142   2.3697   1.4960
 U1K  C15   C  CH3    0  -0.669  -2.8904   2.4036  -0.4209
 U1K  N16   N  NT3    1  -0.842   2.2216  -1.8201  -0.6790
 U1K  H4    H  HCH1   0   0.281   1.6986   0.0747  -1.3982
 U1K  H51   H  HCH2   0   0.264   1.0652   0.9124   0.9277
 U1K  H52   H  HCH2   0   0.261   1.2632  -0.7142   1.5101
 U1K  H131  H  HCH3   0   0.235   0.5612   2.2737  -0.5772
 U1K  H132  H  HCH3   0   0.230  -0.5995   2.2185  -1.9023
 U1K  H133  H  HCH3   0   0.230  -0.5395   3.6206  -0.8332
 U1K  H141  H  HCH3   0   0.230  -1.4109   3.4556   1.5595
 U1K  H142  H  HCH3   0   0.230  -2.0625   1.9276   2.1556
 U1K  H143  H  HCH3   0   0.234  -0.3304   2.1057   1.8835
 U1K  H151  H  HCH3   0   0.236  -3.0937   2.1163  -1.4539
 U1K  H152  H  HCH3   0   0.233  -3.7002   2.0265   0.2077
 U1K  H153  H  HCH3   0   0.245  -2.9241   3.4927  -0.3700
 U1K  H161  H  HNT3   0   0.468   1.3407  -2.3685  -0.3493
 U1K  H162  H  HNT3   0   0.438   2.4140  -2.0352  -1.6535
 U1K  H163  H  HNT3   0   0.423   3.0481  -2.1062  -0.1465

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
 U1K  O1   C2    deloc     1.240  0.020  1.240
 U1K  C2   O3    deloc     1.246  0.020  1.246
 U1K  C2   C4    single    1.548  0.020  1.548
 U1K  C4   C5    single    1.532  0.020  1.532
 U1K  C4   N16   single    1.485  0.020  1.485
 U1K  C4   H4    single    0.970  0.020  1.090
 U1K  C5   C6    single    1.500  0.020  1.500
 U1K  C5   H51   single    0.970  0.020  1.090
 U1K  C5   H52   single    0.970  0.020  1.090
 U1K  C6   C7    aromatic  1.361  0.020  1.361
 U1K  C6   C10   aromatic  1.463  0.020  1.463
 U1K  C7   S8    aromatic  1.730  0.020  1.730
 U1K  C7   C12   single    1.516  0.020  1.516
 U1K  S8   N9    aromatic  1.662  0.020  1.662
 U1K  N9   C10   aromatic  1.324  0.020  1.324
 U1K  C10  O11   single    1.280  0.020  1.280
 U1K  C12  C13   single    1.535  0.020  1.535
 U1K  C12  C14   single    1.534  0.020  1.534
 U1K  C12  C15   single    1.533  0.020  1.533
 U1K  C13  H131  single    0.970  0.020  1.090
 U1K  C13  H132  single    0.970  0.020  1.090
 U1K  C13  H133  single    0.970  0.020  1.090
 U1K  C14  H141  single    0.970  0.020  1.090
 U1K  C14  H142  single    0.970  0.020  1.090
 U1K  C14  H143  single    0.970  0.020  1.090
 U1K  C15  H151  single    0.970  0.020  1.090
 U1K  C15  H152  single    0.970  0.020  1.090
 U1K  C15  H153  single    0.970  0.020  1.090
 U1K  N16  H161  single    0.890  0.020  1.040
 U1K  N16  H162  single    0.890  0.020  1.040
 U1K  N16  H163  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
 U1K  C4    C2   O3    116.47  3.000
 U1K  C4    C2   O1    115.17  3.000
 U1K  O3    C2   O1    128.34  3.000
 U1K  H4    C4   N16   107.75  3.000
 U1K  H4    C4   C5    109.33  3.000
 U1K  N16   C4   C5    109.74  3.000
 U1K  H4    C4   C2    109.44  3.000
 U1K  N16   C4   C2    109.92  3.000
 U1K  C5    C4   C2    110.61  3.000
 U1K  H52   C5   H51   105.66  3.000
 U1K  H52   C5   C6    109.83  3.000
 U1K  H51   C5   C6    111.03  3.000
 U1K  H52   C5   C4    108.47  3.000
 U1K  H51   C5   C4    107.13  3.000
 U1K  C6    C5   C4    114.33  3.000
 U1K  C10   C6   C7    111.59  3.000
 U1K  C10   C6   C5    120.60  3.000
 U1K  C7    C6   C5    127.79  3.000
 U1K  C12   C7   S8    120.67  3.000
 U1K  C12   C7   C6    131.22  3.000
 U1K  S8    C7   C6    108.09  3.000
 U1K  N9    S8   C7     95.73  3.000
 U1K  C10   N9   S8    109.96  3.000
 U1K  O11   C10  N9    122.73  3.000
 U1K  O11   C10  C6    122.67  3.000
 U1K  N9    C10  C6    114.59  3.000
 U1K  C15   C12  C14   108.02  3.000
 U1K  C15   C12  C13   107.72  3.000
 U1K  C14   C12  C13   110.32  3.000
 U1K  C15   C12  C7    110.75  3.000
 U1K  C14   C12  C7    109.55  3.000
 U1K  C13   C12  C7    110.43  3.000
 U1K  H133  C13  H132  107.80  3.000
 U1K  H133  C13  H131  107.39  3.000
 U1K  H132  C13  H131  107.84  3.000
 U1K  H133  C13  C12   109.63  3.000
 U1K  H132  C13  C12   110.96  3.000
 U1K  H131  C13  C12   113.02  3.000
 U1K  H143  C14  H142  107.82  3.000
 U1K  H143  C14  H141  107.46  3.000
 U1K  H142  C14  H141  107.88  3.000
 U1K  H143  C14  C12   112.49  3.000
 U1K  H142  C14  C12   110.91  3.000
 U1K  H141  C14  C12   110.10  3.000
 U1K  H153  C15  H152  107.15  3.000
 U1K  H153  C15  H151  107.53  3.000
 U1K  H152  C15  H151  108.40  3.000
 U1K  H153  C15  C12   109.73  3.000
 U1K  H152  C15  C12   112.06  3.000
 U1K  H151  C15  C12   111.75  3.000
 U1K  H163  N16  H162  106.66  3.000
 U1K  H163  N16  H161  110.78  3.000
 U1K  H162  N16  H161  109.69  3.000
 U1K  H163  N16  C4    107.15  3.000
 U1K  H162  N16  C4    111.83  3.000
 U1K  H161  N16  C4    110.63  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
 U1K  CONST_01  N9    S8   C7   C6      0.00   0.0  0
 U1K  CONST_02  S8    N9   C10  C6      0.00   0.0  0
 U1K  CONST_03  N9    C10  C6   C7      0.00   0.0  0
 U1K  CONST_04  C10   N9   S8   C7      0.00   0.0  0
 U1K  CONST_05  C10   C6   C7   S8      0.00   0.0  0
 U1K  CONST_06  S8    C7   C6   C5    180.00   0.0  0
 U1K  CONST_07  N9    C10  C6   C5    180.00   0.0  0
 U1K  CONST_08  O11   C10  C6   C7    180.00   0.0  0
 U1K  CONST_09  O11   C10  N9   S8    180.00   0.0  0
 U1K  CONST_10  C12   C7   S8   N9    180.00   0.0  0
 U1K  CONST_11  C12   C7   C6   C10   180.00   0.0  0
 U1K  Var_01    C7    C6   C5   C4   -110.27  30.0  2
 U1K  Var_02    C13   C12  C7   C6     55.53  30.0  2
 U1K  Var_03    H131  C13  C12  C7    -61.84  30.0  3
 U1K  Var_04    H141  C14  C12  C7   -177.39  30.0  3
 U1K  Var_05    H151  C15  C12  C7    -60.74  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
 U1K  chir_01  C4  C2  C5  N16  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
 U1K  plan-1  C5   0.020
 U1K  plan-1  C6   0.020
 U1K  plan-1  C7   0.020
 U1K  plan-1  S8   0.020
 U1K  plan-1  N9   0.020
 U1K  plan-1  C10  0.020
 U1K  plan-1  O11  0.020
 U1K  plan-1  C12  0.020
 U1K  plan-2  O1   0.020
 U1K  plan-2  C2   0.020
 U1K  plan-2  O3   0.020
 U1K  plan-2  C4   0.020

