# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 23:59:16 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  15  10  .  2022-07-25  2022-07-25
;
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  -0.799  -3.4819   0.7394  -0.4416
 F75  CA1  C  CH2    0  -0.352  -2.4254   1.2154   0.4259
 F75  C2   C  C      0   0.059  -1.1509   0.4922   0.1268
 F75  N2   N  N      0  -0.395   0.0338   0.8666   0.4708
 F75  CA2  C  C      0   0.137   0.9873  -0.0425   0.0880
 F75  C    C  C      0   0.361   2.4547   0.1815   0.3856
 F75  O    O  O      0  -0.598   3.2302  -0.7088  -0.0140
 F75  C5   C  C1     0  -0.534   0.4947  -1.1281  -0.5696
 F75  S1   S  S2     0   0.205  -1.2087  -1.0190  -0.7184
 F75  H1   H  HNH2   0   0.365  -4.3838   0.9741  -0.0512
 F75  H2   H  HNH2   0   0.355  -3.4297   1.1948  -1.3433
 F75  H4   H  HCH2   0   0.238  -2.2312   2.2935   0.3771
 F75  H5   H  HCH2   0   0.263  -2.7052   1.0004   1.4606
 F75  H7   H  H      0   0.290   1.0450  -1.9625  -0.9732
 F75  OXT  O  OC    -1  -0.595   2.7449   1.2233   0.9977

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    deloc     1.246  0.020  1.246
 F75  C5   CA2  aromatic  1.361  0.020  1.361
 F75  C5   S1   aromatic  1.713  0.020  1.713
 F75  C    CA2  single    1.514  0.020  1.514
 F75  CA2  N2   aromatic  1.372  0.020  1.372
 F75  S1   C2   aromatic  1.732  0.020  1.732
 F75  N2   C2   aromatic  1.289  0.020  1.289
 F75  C2   CA1  single    1.496  0.020  1.496
 F75  CA1  N    single    1.448  0.020  1.448
 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  deloc     1.243  0.020  1.243

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   106.62  3.000
 F75  H2   N    CA1  110.40  3.000
 F75  H1   N    CA1  110.09  3.000
 F75  H5   CA1  H4   106.31  3.000
 F75  H5   CA1  C2   108.20  3.000
 F75  H4   CA1  C2   108.40  3.000
 F75  H5   CA1  N    108.40  3.000
 F75  H4   CA1  N    115.20  3.000
 F75  C2   CA1  N    110.07  3.000
 F75  S1   C2   N2   114.47  3.000
 F75  N2   C2   CA1  126.10  3.000
 F75  S1   C2   CA1  119.40  3.000
 F75  CA2  N2   C2   111.82  3.000
 F75  C5   CA2  C    124.30  3.000
 F75  C    CA2  N2   121.38  3.000
 F75  C5   CA2  N2   114.31  3.000
 F75  OXT  C    O    127.69  3.000
 F75  OXT  C    CA2  116.56  3.000
 F75  O    C    CA2  115.75  3.000
 F75  H7   C5   S1   121.62  3.000
 F75  H7   C5   CA2  127.83  3.000
 F75  S1   C5   CA2  110.54  3.000
 F75  C5   S1   C2    88.85  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  Var_01    S1   C2   CA1  N     -19.37  30.0  2
 F75  Var_02    O    C    CA2  N2   -179.74  30.0  2
 F75  Var_03    H1   N    CA1  C2    160.66  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

