# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 07:54:52 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 2-(aminomethyl)-1,3-thiazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1scc(n1)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
 F75  F75  '2-(aminomethyl)-1,3-thiazole-4-carboxylic acid'  peptide  16  10  .  2022-07-25  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F75
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
 F75  N    N  NH2   0  -0.757  -3.3319   0.9106  -0.7142
 F75  CA1  C  CH2   0  -0.320  -2.4885   0.9994   0.4633
 F75  C2   C  CR5   0  -0.019  -1.1925   0.2964   0.2180
 F75  N2   N  N     0  -0.278  -0.0213   0.8287   0.3033
 F75  CA2  C  CR5   0   0.136   0.9584  -0.0758   0.0045
 F75  C    C  C     0   0.492   2.3876   0.2825   0.0422
 F75  O    O  O     0  -0.400   3.2706  -0.4909  -0.2425
 F75  C5   C  CR15  0  -0.533   0.5233  -1.3234  -0.3282
 F75  S1   S  S2    0   0.392  -1.1761  -1.3678  -0.2787
 F75  H1   H  HNH2  0   0.331  -4.2680   1.2146  -0.4816
 F75  H2   H  HNH2  0   0.371  -2.9931   1.5410  -1.4293
 F75  H4   H  HCH2  0   0.180  -2.2504   2.0147   0.7999
 F75  H5   H  HCH2  0   0.266  -3.0079   0.5065   1.2877
 F75  H7   H  HCR5  0   0.318   1.1117  -2.1862  -0.5974
 F75  OXT  O  OH1   0  -0.667   2.5888   1.5327   0.4230
 F75  HXT  H  HOH1  0   0.487   3.5392   1.7214   0.4376

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
 F75  O    C    double    1.208  0.020  1.208
 F75  C5   CA2  aromatic  1.363  0.020  1.363
 F75  C5   S1   aromatic  1.701  0.020  1.701
 F75  C    CA2  single    1.474  0.020  1.474
 F75  CA2  N2   aromatic  1.366  0.020  1.366
 F75  S1   C2   aromatic  1.737  0.020  1.737
 F75  N2   C2   aromatic  1.289  0.020  1.289
 F75  C2   CA1  single    1.495  0.020  1.495
 F75  CA1  N    single    1.451  0.020  1.451
 F75  N    H1   single    0.890  0.020  1.040
 F75  N    H2   single    0.890  0.020  1.040
 F75  CA1  H4   single    0.970  0.020  1.090
 F75  CA1  H5   single    0.970  0.020  1.090
 F75  C5   H7   single    0.930  0.020  1.080
 F75  C    OXT  single    1.322  0.020  1.322
 F75  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
 F75  H2   N    H1   106.58  3.000
 F75  H2   N    CA1  109.93  3.000
 F75  H1   N    CA1  109.45  3.000
 F75  H5   CA1  H4   106.84  3.000
 F75  H5   CA1  C2   108.91  3.000
 F75  H4   CA1  C2   107.33  3.000
 F75  H5   CA1  N    107.97  3.000
 F75  H4   CA1  N    115.61  3.000
 F75  C2   CA1  N    110.00  3.000
 F75  S1   C2   N2   113.95  3.000
 F75  N2   C2   CA1  125.63  3.000
 F75  S1   C2   CA1  120.39  3.000
 F75  CA2  N2   C2   111.32  3.000
 F75  C5   CA2  C    122.58  3.000
 F75  C    CA2  N2   121.92  3.000
 F75  C5   CA2  N2   115.50  3.000
 F75  OXT  C    O    124.20  3.000
 F75  OXT  C    CA2  112.63  3.000
 F75  O    C    CA2  123.17  3.000
 F75  H7   C5   S1   122.11  3.000
 F75  H7   C5   CA2  128.26  3.000
 F75  S1   C5   CA2  109.63  3.000
 F75  C5   S1   C2    89.58  3.000
 F75  HXT  OXT  C    109.73  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
 F75  CONST_01  CA2  C5   S1   C2      0.00   0.0  0
 F75  CONST_02  C5   CA2  N2   C2      0.00   0.0  0
 F75  CONST_03  S1   C5   CA2  N2      0.00   0.0  0
 F75  CONST_04  C5   S1   C2   N2      0.00   0.0  0
 F75  CONST_05  S1   C2   N2   CA2     0.00   0.0  0
 F75  CONST_06  C5   S1   C2   CA1   180.00   0.0  0
 F75  CONST_07  CA2  N2   C2   CA1   180.00   0.0  0
 F75  CONST_08  C    CA2  N2   C2    180.00   0.0  0
 F75  CONST_09  S1   C5   CA2  C     180.00   0.0  0
 F75  CONST_10  H7   C5   S1   C2    180.00   0.0  0
 F75  CONST_11  HXT  OXT  C    CA2   180.00   0.0  0
 F75  Var_01    S1   C2   CA1  N     -55.58  30.0  1
 F75  Var_02    O    C    CA2  N2   -178.52  30.0  3
 F75  Var_03    H1   N    CA1  C2    168.34  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
 F75  plan-1  CA1  0.020
 F75  plan-1  C2   0.020
 F75  plan-1  N2   0.020
 F75  plan-1  CA2  0.020
 F75  plan-1  C    0.020
 F75  plan-1  C5   0.020
 F75  plan-1  S1   0.020
 F75  plan-1  H7   0.020
 F75  plan-2  CA2  0.020
 F75  plan-2  C    0.020
 F75  plan-2  O    0.020
 F75  plan-2  OXT  0.020
 F75  plan-2  HXT  0.020

