# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 00:05:26 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 3-(1,3-thiazol-4-yl)-L-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1cscn1)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
 KCJ  KCJ  3-(1,3-thiazol-4-yl)-L-alanine  L-peptide  18  11  .  2022-07-25  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_KCJ
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
 KCJ  C13  C  CR15   0  -0.558  -1.7767   0.7607  -0.6664
 KCJ  C15  C  CR15   0  -0.229  -2.6558  -1.0890   0.5946
 KCJ  C07  C  C      0   0.404   2.9390  -0.0903  -0.0291
 KCJ  C09  C  CH1    0  -0.205   1.4736   0.0382   0.4461
 KCJ  C11  C  CH2    0  -0.515   0.5579  -0.2396  -0.7697
 KCJ  C12  C  CR5    0   0.326  -0.8866  -0.2352  -0.3998
 KCJ  N16  N  N      0  -0.370  -1.4070  -1.2786   0.3232
 KCJ  N17  N  NH2    0  -0.796   1.2384   1.3154   1.0887
 KCJ  S14  S  S2     0   0.204  -3.3110   0.3813  -0.0041
 KCJ  H1   H  HCR5   0   0.302  -1.6065   1.6735  -1.2153
 KCJ  H2   H  HCR5   0   0.298  -3.2682  -1.7854   1.1508
 KCJ  H17  H  HCH1   0   0.214   1.2866  -0.7564   1.1766
 KCJ  H18  H  HCH2   0   0.240   0.7410   0.5162  -1.5382
 KCJ  H19  H  HCH2   0   0.243   0.8176  -1.2111  -1.1960
 KCJ  H36  H  HNH2   0   0.327   1.6074   2.0496   0.4976
 KCJ  H3   H  HNH2   0   0.335   0.2443   1.4875   1.1825
 KCJ  O08  O  O      0  -0.603   3.5843   0.9643  -0.1860
 KCJ  OXT  O  OC    -1  -0.617   3.3367  -1.2494  -0.2584

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
 KCJ  O08  C07  deloc     1.246  0.020  1.246
 KCJ  C07  C09  single    1.546  0.020  1.546
 KCJ  C09  C11  single    1.547  0.020  1.547
 KCJ  C09  N17  single    1.449  0.020  1.449
 KCJ  C11  C12  single    1.491  0.020  1.491
 KCJ  C12  C13  aromatic  1.362  0.020  1.362
 KCJ  C12  N16  aromatic  1.372  0.020  1.372
 KCJ  C13  S14  aromatic  1.714  0.020  1.714
 KCJ  N16  C15  aromatic  1.292  0.020  1.292
 KCJ  S14  C15  aromatic  1.717  0.020  1.717
 KCJ  C13  H1   single    0.930  0.020  1.080
 KCJ  C15  H2   single    0.930  0.020  1.080
 KCJ  C09  H17  single    0.970  0.020  1.090
 KCJ  C11  H18  single    0.970  0.020  1.090
 KCJ  C11  H19  single    0.970  0.020  1.090
 KCJ  N17  H36  single    0.890  0.020  1.040
 KCJ  C07  OXT  deloc     1.247  0.020  1.247
 KCJ  N17  H3   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
 KCJ  H1   C13  S14  121.69  3.000
 KCJ  H1   C13  C12  127.97  3.000
 KCJ  S14  C13  C12  110.34  3.000
 KCJ  H2   C15  S14  120.97  3.000
 KCJ  H2   C15  N16  124.12  3.000
 KCJ  S14  C15  N16  114.91  3.000
 KCJ  OXT  C07  O08  126.75  3.000
 KCJ  OXT  C07  C09  115.86  3.000
 KCJ  O08  C07  C09  117.34  3.000
 KCJ  H17  C09  N17  108.41  3.000
 KCJ  H17  C09  C11  107.02  3.000
 KCJ  N17  C09  C11  114.25  3.000
 KCJ  H17  C09  C07  107.85  3.000
 KCJ  N17  C09  C07  111.31  3.000
 KCJ  C11  C09  C07  107.73  3.000
 KCJ  H19  C11  H18  107.50  3.000
 KCJ  H19  C11  C12  109.26  3.000
 KCJ  H18  C11  C12  109.54  3.000
 KCJ  H19  C11  C09  109.00  3.000
 KCJ  H18  C11  C09  109.21  3.000
 KCJ  C12  C11  C09  112.20  3.000
 KCJ  N16  C12  C11  119.73  3.000
 KCJ  N16  C12  C13  114.29  3.000
 KCJ  C11  C12  C13  125.92  3.000
 KCJ  C12  N16  C15  111.45  3.000
 KCJ  H3   N17  H36  106.78  3.000
 KCJ  H3   N17  C09  110.49  3.000
 KCJ  H36  N17  C09  108.73  3.000
 KCJ  C15  S14  C13   89.01  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
 KCJ  CONST_01  C15  N16  C12  C13    0.00   0.0  0
 KCJ  CONST_02  N16  C15  S14  C13    0.00   0.0  0
 KCJ  CONST_03  C12  C13  S14  C15    0.00   0.0  0
 KCJ  CONST_04  S14  C15  N16  C12    0.00   0.0  0
 KCJ  CONST_05  S14  C13  C12  N16    0.00   0.0  0
 KCJ  CONST_06  C11  C12  N16  C15  180.00   0.0  0
 KCJ  CONST_07  S14  C13  C12  C11  180.00   0.0  0
 KCJ  CONST_08  H2   C15  S14  C13  180.00   0.0  0
 KCJ  CONST_09  H1   C13  S14  C15  180.00   0.0  0
 KCJ  Var_01    C09  C11  C12  C13  104.49  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
 KCJ  chir_01  C09  C07  C11  N17  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
 KCJ  plan-1  C13  0.020
 KCJ  plan-1  C15  0.020
 KCJ  plan-1  C11  0.020
 KCJ  plan-1  C12  0.020
 KCJ  plan-1  N16  0.020
 KCJ  plan-1  S14  0.020
 KCJ  plan-1  H1   0.020
 KCJ  plan-1  H2   0.020
 KCJ  plan-2  C07  0.020
 KCJ  plan-2  C09  0.020
 KCJ  plan-2  O08  0.020
 KCJ  plan-2  OXT  0.020

