# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 20 23:39:37 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 2-[2-(aminomethyl)-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1occ(n1)c2scc(n2)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
 OTZ  OTZ  '2-[2-(aminomethyl)-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylic acid'  peptide  22  15  .  2022-09-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_OTZ
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
 OTZ  N    N  NH2   0  -0.795   5.1320  -1.1985  -0.6911
 OTZ  CA1  C  CH2   0  -0.396   4.1668  -1.3475   0.3816
 OTZ  C2   C  CR5   0   0.497   2.9959  -0.4513   0.1814
 OTZ  N2   N  N     0  -0.424   1.7477  -0.7569   0.2283
 OTZ  C3   C  CR5   0   0.123   1.0809   0.4315   0.0134
 OTZ  C4   C  CR5   0  -0.048  -0.3650   0.5019  -0.0109
 OTZ  N3   N  N     0  -0.375  -1.1420  -0.5261   0.0971
 OTZ  CA2  C  CR5   0   0.211  -2.4517  -0.1578   0.0381
 OTZ  C    C  C     0   0.492  -3.5429  -1.1472   0.1345
 OTZ  O    O  O     0  -0.433  -4.7107  -0.8432   0.1086
 OTZ  C7   C  CR15  0  -0.495  -2.6861   1.1756  -0.1167
 OTZ  S1   S  S2    0   0.293  -1.2064   2.0108  -0.1920
 OTZ  C8   C  CR15  0  -0.041   1.9948   1.4148  -0.1625
 OTZ  O3   O  O     0  -0.387   3.2135   0.8538  -0.0561
 OTZ  H1   H  HNH2  0   0.364   5.9792  -1.6886  -0.4371
 OTZ  H2   H  HNH2  0   0.353   4.7860  -1.6536  -1.5261
 OTZ  H4   H  HCH2  0   0.244   3.7692  -2.3586   0.5187
 OTZ  H5   H  HCH2  0   0.268   4.6499  -1.0733   1.3233
 OTZ  H11  H  HCR5  0   0.328  -3.6317   1.6890  -0.1900
 OTZ  H13  H  HCR5  0   0.315   1.9406   2.4724  -0.3648
 OTZ  OXT  O  OH1   0  -0.584  -3.0954  -2.3850   0.2482
 OTZ  HXT  H  HOH1  0   0.491  -3.8422  -2.9997   0.3115

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
 OTZ  N    CA1  single    1.451  0.020  1.451
 OTZ  O    C    double    1.207  0.020  1.207
 OTZ  C7   CA2  aromatic  1.363  0.020  1.363
 OTZ  C7   S1   aromatic  1.701  0.020  1.701
 OTZ  C    CA2  single    1.476  0.020  1.476
 OTZ  CA2  N3   aromatic  1.362  0.020  1.362
 OTZ  N2   C2   aromatic  1.286  0.020  1.286
 OTZ  N2   C3   aromatic  1.380  0.020  1.380
 OTZ  CA1  C2   single    1.488  0.020  1.488
 OTZ  S1   C4   aromatic  1.737  0.020  1.737
 OTZ  N3   C4   aromatic  1.293  0.020  1.293
 OTZ  C4   C3   single    1.448  0.020  1.448
 OTZ  C2   O3   aromatic  1.344  0.020  1.344
 OTZ  C3   C8   aromatic  1.354  0.020  1.354
 OTZ  O3   C8   aromatic  1.346  0.020  1.346
 OTZ  N    H1   single    0.890  0.020  1.040
 OTZ  N    H2   single    0.890  0.020  1.040
 OTZ  CA1  H4   single    0.970  0.020  1.090
 OTZ  CA1  H5   single    0.970  0.020  1.090
 OTZ  C7   H11  single    0.930  0.020  1.080
 OTZ  C8   H13  single    0.930  0.020  1.080
 OTZ  C    OXT  single    1.321  0.020  1.321
 OTZ  OXT  HXT  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
 OTZ  H2   N    H1   106.01  3.000
 OTZ  H2   N    CA1  109.66  3.000
 OTZ  H1   N    CA1  108.78  3.000
 OTZ  H5   CA1  H4   106.50  3.000
 OTZ  H5   CA1  C2   108.21  3.000
 OTZ  H4   CA1  C2   106.70  3.000
 OTZ  H5   CA1  N    108.49  3.000
 OTZ  H4   CA1  N    115.40  3.000
 OTZ  C2   CA1  N    111.24  3.000
 OTZ  O3   C2   N2   113.22  3.000
 OTZ  O3   C2   CA1  118.76  3.000
 OTZ  N2   C2   CA1  128.00  3.000
 OTZ  C3   N2   C2   104.99  3.000
 OTZ  C8   C3   C4   129.54  3.000
 OTZ  C8   C3   N2   108.64  3.000
 OTZ  C4   C3   N2   121.82  3.000
 OTZ  S1   C4   N3   114.09  3.000
 OTZ  N3   C4   C3   124.05  3.000
 OTZ  S1   C4   C3   121.86  3.000
 OTZ  CA2  N3   C4   111.06  3.000
 OTZ  C7   CA2  C    122.42  3.000
 OTZ  C    CA2  N3   121.80  3.000
 OTZ  C7   CA2  N3   115.79  3.000
 OTZ  OXT  C    O    124.44  3.000
 OTZ  OXT  C    CA2  112.53  3.000
 OTZ  O    C    CA2  123.03  3.000
 OTZ  H11  C7   S1   121.74  3.000
 OTZ  H11  C7   CA2  128.64  3.000
 OTZ  S1   C7   CA2  109.63  3.000
 OTZ  C7   S1   C4    89.44  3.000
 OTZ  H13  C8   O3   117.98  3.000
 OTZ  H13  C8   C3   134.66  3.000
 OTZ  O3   C8   C3   107.35  3.000
 OTZ  C8   O3   C2   105.79  3.000
 OTZ  HXT  OXT  C    109.81  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
 OTZ  CONST_01  C4   C3   N2   C2   180.00   0.0  0
 OTZ  CONST_02  C8   C3   N2   C2     0.00   0.0  0
 OTZ  CONST_03  C3   C8   O3   C2     0.00   0.0  0
 OTZ  CONST_04  C8   O3   C2   N2     0.00   0.0  0
 OTZ  CONST_05  S1   C4   C3   N2   180.00   0.0  0
 OTZ  CONST_06  N3   C4   C3   N2     0.00   0.0  0
 OTZ  CONST_07  O3   C8   C3   N2     0.00   0.0  0
 OTZ  CONST_08  O3   C2   N2   C3     0.00   0.0  0
 OTZ  CONST_09  C7   S1   C4   C3   180.00   0.0  0
 OTZ  CONST_10  CA2  N3   C4   C3   180.00   0.0  0
 OTZ  CONST_11  CA2  C7   S1   C4     0.00   0.0  0
 OTZ  CONST_12  C7   CA2  N3   C4     0.00   0.0  0
 OTZ  CONST_13  O3   C8   C3   C4   180.00   0.0  0
 OTZ  CONST_14  S1   C7   CA2  N3     0.00   0.0  0
 OTZ  CONST_15  C7   S1   C4   N3     0.00   0.0  0
 OTZ  CONST_16  C8   C3   C4   N3   180.00   0.0  0
 OTZ  CONST_17  S1   C4   N3   CA2    0.00   0.0  0
 OTZ  CONST_18  C8   C3   C4   S1     0.00   0.0  0
 OTZ  CONST_19  C3   N2   C2   CA1  180.00   0.0  0
 OTZ  CONST_20  C8   O3   C2   CA1  180.00   0.0  0
 OTZ  CONST_21  C    CA2  N3   C4   180.00   0.0  0
 OTZ  CONST_22  S1   C7   CA2  C    180.00   0.0  0
 OTZ  CONST_23  H13  C8   O3   C2   180.00   0.0  0
 OTZ  CONST_24  H11  C7   S1   C4   180.00   0.0  0
 OTZ  CONST_25  HXT  OXT  C    CA2  180.00   0.0  0
 OTZ  Var_01    N2   C2   CA1  N    130.21  30.0  2
 OTZ  Var_02    O    C    CA2  N3   178.65  30.0  3
 OTZ  Var_03    H1   N    CA1  C2   169.74  30.0  3

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
 OTZ  plan-1  CA1  0.020
 OTZ  plan-1  C2   0.020
 OTZ  plan-1  N2   0.020
 OTZ  plan-1  C3   0.020
 OTZ  plan-1  C4   0.020
 OTZ  plan-1  C8   0.020
 OTZ  plan-1  O3   0.020
 OTZ  plan-1  H13  0.020
 OTZ  plan-2  C3   0.020
 OTZ  plan-2  C4   0.020
 OTZ  plan-2  N3   0.020
 OTZ  plan-2  CA2  0.020
 OTZ  plan-2  C    0.020
 OTZ  plan-2  C7   0.020
 OTZ  plan-2  S1   0.020
 OTZ  plan-2  H11  0.020
 OTZ  plan-3  CA2  0.020
 OTZ  plan-3  C    0.020
 OTZ  plan-3  O    0.020
 OTZ  plan-3  OXT  0.020
 OTZ  plan-3  HXT  0.020

