# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 29 17:14:53 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-oxazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1scc(n1)c2occ(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
 TOZ  TOZ  '2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-oxazole-4-carboxylic acid'  peptide  22  15  .  2022-07-22  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_TOZ
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
 TOZ  N    N  NH2   0  -0.790  -4.0585  -2.1374   0.8876
 TOZ  CA1  C  CH2   0  -0.372  -3.6890  -1.6275  -0.4253
 TOZ  C2   C  CR5   0   0.059  -2.6896  -0.5217  -0.2848
 TOZ  N2   N  N     0  -0.375  -1.4096  -0.6848  -0.2317
 TOZ  C3   C  CR5   0   0.251  -0.7653   0.5027  -0.0415
 TOZ  C4   C  CR5   0   0.477   0.6814   0.5106   0.0307
 TOZ  N3   N  N     0  -0.408   1.4931  -0.4800  -0.0913
 TOZ  CA2  C  CR5   0   0.010   2.7415   0.0786   0.0536
 TOZ  C    C  C     0   0.456   4.0040  -0.6638  -0.0173
 TOZ  O    O  O     0  -0.435   5.0816  -0.1363   0.1171
 TOZ  OXT  O  OH1   0  -0.584   3.8191  -1.9519  -0.2437
 TOZ  C7   C  CR15  0   0.026   2.6114   1.4101   0.2616
 TOZ  O3   O  O     0  -0.395   1.2988   1.6871   0.2473
 TOZ  C8   C  CR15  0  -0.530  -1.5671   1.6018   0.0568
 TOZ  S1   S  S2    0   0.267  -3.1944   1.1251  -0.1017
 TOZ  H1   H  HNH2  0   0.348  -4.6742  -1.4787   1.3481
 TOZ  H2   H  HNH2  0   0.363  -4.6023  -2.9823   0.7655
 TOZ  H4   H  HCH2  0   0.266  -3.2091  -2.4282  -0.9883
 TOZ  H5   H  HCH2  0   0.233  -4.5341  -1.2759  -1.0289
 TOZ  H6   H  HOH1  0   0.492   4.6742  -2.4059  -0.2930
 TOZ  H7   H  HCR5  0   0.322   3.3006   2.2218   0.4240
 TOZ  H8   H  HCR5  0   0.318  -1.2877   2.6336   0.2001

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
 TOZ  N    CA1  single    1.456  0.020  1.456
 TOZ  CA1  C2   single    1.497  0.020  1.497
 TOZ  C2   N2   aromatic  1.291  0.020  1.291
 TOZ  C2   S1   aromatic  1.732  0.020  1.732
 TOZ  N2   C3   aromatic  1.364  0.020  1.364
 TOZ  S1   C8   aromatic  1.703  0.020  1.703
 TOZ  C3   C8   aromatic  1.364  0.020  1.364
 TOZ  C3   C4   single    1.448  0.020  1.448
 TOZ  N3   C4   aromatic  1.287  0.020  1.287
 TOZ  N3   CA2  aromatic  1.375  0.020  1.375
 TOZ  C4   O3   aromatic  1.346  0.020  1.346
 TOZ  CA2  C    single    1.466  0.020  1.466
 TOZ  CA2  C7   aromatic  1.354  0.020  1.354
 TOZ  O    C    double    1.207  0.020  1.207
 TOZ  C    OXT  single    1.321  0.020  1.321
 TOZ  O3   C7   aromatic  1.342  0.020  1.342
 TOZ  N    H1   single    0.890  0.020  1.040
 TOZ  N    H2   single    0.890  0.020  1.040
 TOZ  CA1  H4   single    0.970  0.020  1.090
 TOZ  CA1  H5   single    0.970  0.020  1.090
 TOZ  OXT  H6   single    0.850  0.020  0.980
 TOZ  C7   H7   single    0.930  0.020  1.080
 TOZ  C8   H8   single    0.930  0.020  1.080

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
 TOZ  H2   N    H1   105.74  3.000
 TOZ  H2   N    CA1  108.66  3.000
 TOZ  H1   N    CA1  109.67  3.000
 TOZ  H5   CA1  H4   106.88  3.000
 TOZ  H5   CA1  C2   109.23  3.000
 TOZ  H4   CA1  C2   107.28  3.000
 TOZ  H5   CA1  N    114.40  3.000
 TOZ  H4   CA1  N    108.68  3.000
 TOZ  C2   CA1  N    110.09  3.000
 TOZ  S1   C2   N2   113.86  3.000
 TOZ  S1   C2   CA1  121.17  3.000
 TOZ  N2   C2   CA1  124.90  3.000
 TOZ  C3   N2   C2   111.34  3.000
 TOZ  C8   C3   C4   125.39  3.000
 TOZ  C4   C3   N2   118.91  3.000
 TOZ  C8   C3   N2   115.71  3.000
 TOZ  O3   C4   N3   113.50  3.000
 TOZ  O3   C4   C3   118.09  3.000
 TOZ  N3   C4   C3   128.40  3.000
 TOZ  CA2  N3   C4   104.48  3.000
 TOZ  C7   CA2  C    126.02  3.000
 TOZ  C7   CA2  N3   109.17  3.000
 TOZ  C    CA2  N3   124.80  3.000
 TOZ  OXT  C    O    124.76  3.000
 TOZ  OXT  C    CA2  112.43  3.000
 TOZ  O    C    CA2  122.81  3.000
 TOZ  H6   OXT  C    110.00  3.000
 TOZ  H7   C7   O3   118.17  3.000
 TOZ  H7   C7   CA2  134.65  3.000
 TOZ  O3   C7   CA2  107.18  3.000
 TOZ  C7   O3   C4   105.66  3.000
 TOZ  H8   C8   S1   121.85  3.000
 TOZ  H8   C8   C3   128.91  3.000
 TOZ  S1   C8   C3   109.23  3.000
 TOZ  C8   S1   C2    89.86  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
 TOZ  CONST_01  C8   C3   N2   C2      0.00   0.0  0
 TOZ  CONST_02  C4   C3   N2   C2    180.00   0.0  0
 TOZ  CONST_03  C3   C8   S1   C2      0.00   0.0  0
 TOZ  CONST_04  C8   S1   C2   N2      0.00   0.0  0
 TOZ  CONST_05  S1   C8   C3   N2      0.00   0.0  0
 TOZ  CONST_06  N3   C4   C3   N2      0.00   0.0  0
 TOZ  CONST_07  O3   C4   C3   N2    180.00   0.0  0
 TOZ  CONST_08  S1   C2   N2   C3      0.00   0.0  0
 TOZ  CONST_09  CA2  N3   C4   C3    180.00   0.0  0
 TOZ  CONST_10  C7   O3   C4   C3    180.00   0.0  0
 TOZ  CONST_11  S1   C8   C3   C4    180.00   0.0  0
 TOZ  CONST_12  C7   CA2  N3   C4      0.00   0.0  0
 TOZ  CONST_13  CA2  C7   O3   C4      0.00   0.0  0
 TOZ  CONST_14  C8   C3   C4   N3    180.00   0.0  0
 TOZ  CONST_15  C7   O3   C4   N3      0.00   0.0  0
 TOZ  CONST_16  O3   C7   CA2  N3      0.00   0.0  0
 TOZ  CONST_17  O3   C4   N3   CA2     0.00   0.0  0
 TOZ  CONST_18  C8   C3   C4   O3      0.00   0.0  0
 TOZ  CONST_19  C3   N2   C2   CA1   180.00   0.0  0
 TOZ  CONST_20  C8   S1   C2   CA1   180.00   0.0  0
 TOZ  CONST_21  C    CA2  N3   C4    180.00   0.0  0
 TOZ  CONST_22  O3   C7   CA2  C     180.00   0.0  0
 TOZ  CONST_23  H8   C8   S1   C2    180.00   0.0  0
 TOZ  CONST_24  H7   C7   O3   C4    180.00   0.0  0
 TOZ  CONST_25  H6   OXT  C    CA2   180.00   0.0  0
 TOZ  Var_01    N2   C2   CA1  N      88.05  30.0  2
 TOZ  Var_02    O    C    CA2  N3   -179.90  30.0  2
 TOZ  Var_03    H1   N    CA1  C2     74.73  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
 TOZ  plan-1  CA1  0.020
 TOZ  plan-1  C2   0.020
 TOZ  plan-1  N2   0.020
 TOZ  plan-1  C3   0.020
 TOZ  plan-1  C4   0.020
 TOZ  plan-1  C8   0.020
 TOZ  plan-1  S1   0.020
 TOZ  plan-1  H8   0.020
 TOZ  plan-2  C3   0.020
 TOZ  plan-2  C4   0.020
 TOZ  plan-2  N3   0.020
 TOZ  plan-2  CA2  0.020
 TOZ  plan-2  C    0.020
 TOZ  plan-2  C7   0.020
 TOZ  plan-2  O3   0.020
 TOZ  plan-2  H7   0.020
 TOZ  plan-3  CA2  0.020
 TOZ  plan-3  C    0.020
 TOZ  plan-3  O    0.020
 TOZ  plan-3  OXT  0.020
 TOZ  plan-3  H6   0.020

