# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 05:20:50 2021
#   Inital geometry file: a 69 line input string
#   Ligand name: 2-[(1S,2S)-1-amino-2-methylbutyl]-1,3-thiazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)[C@H](N)c1scc(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
 ITZ  ITZ  '2-[(1S,2S)-1-amino-2-methylbutyl]-1,3-thiazole-4-carboxylic acid'  peptide  28  14  .  2022-03-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ITZ
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
 ITZ  N     N  NH2   0  -0.772  -27.2298  -27.9644  29.4627
 ITZ  CA    C  CH1   0  -0.168  -28.0817  -27.1884  28.5832
 ITZ  CB    C  CH1   0  -0.216  -27.6959  -27.4375  27.1077
 ITZ  CG1   C  CH2   0  -0.428  -28.4004  -26.5000  26.1245
 ITZ  CG2   C  CH3   0  -0.672  -27.8905  -28.8900  26.6847
 ITZ  CD1   C  CH3   0  -0.670  -28.1243  -25.0182  26.3473
 ITZ  CB1   C  CR5   0   0.041  -29.5512  -27.4364  28.8311
 ITZ  NG1   N  N     0  -0.375  -30.0540  -28.5819  29.1496
 ITZ  SG1   S  S2    0   0.263  -30.7372  -26.1708  28.7143
 ITZ  CD3   C  CR5   0   0.193  -31.4078  -28.5128  29.3038
 ITZ  CD2   C  CR15  0  -0.493  -31.9615  -27.2833  29.1080
 ITZ  CJ    C  C     0   0.496  -32.2119  -29.6957  29.6628
 ITZ  O     O  O     0  -0.437  -33.4112  -29.6620  29.8010
 ITZ  H1    H  HNH2  0   0.354  -27.4057  -27.7030  30.4249
 ITZ  H2    H  HNH2  0   0.350  -27.4661  -28.9468  29.3984
 ITZ  HA    H  HCH1  0   0.266  -27.8834  -26.1353  28.8006
 ITZ  HB    H  HCH1  0   0.233  -26.6239  -27.2117  27.0633
 ITZ  HG12  H  HCH2  0   0.215  -29.4792  -26.6862  26.1290
 ITZ  HG11  H  HCH2  0   0.234  -28.0635  -26.7698  25.1202
 ITZ  HG23  H  HCH3  0   0.228  -27.3446  -29.5895  27.3185
 ITZ  HG21  H  HCH3  0   0.226  -28.9424  -29.1796  26.6944
 ITZ  HG22  H  HCH3  0   0.234  -27.5225  -29.0319  25.6676
 ITZ  HD11  H  HCH3  0   0.236  -28.5546  -24.4180  25.5452
 ITZ  HD12  H  HCH3  0   0.213  -28.5423  -24.6444  27.2835
 ITZ  HD13  H  HCH3  0   0.224  -27.0507  -24.8208  26.3686
 ITZ  HQ    H  HCR5  0   0.320  -32.9983  -26.9954  29.1803
 ITZ  OXT   O  OH1   0  -0.585  -31.4767  -30.7844  29.8123
 ITZ  HXT   H  HOH1  0   0.489  -32.0469  -31.5340  30.0407

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
 ITZ  CG1  CD1   single    1.524  0.020  1.524
 ITZ  CG1  CB    single    1.530  0.020  1.530
 ITZ  CG2  CB    single    1.525  0.020  1.525
 ITZ  CB   CA    single    1.521  0.033  1.521
 ITZ  CA   CB1   single    1.511  0.020  1.511
 ITZ  CA   N     single    1.458  0.019  1.458
 ITZ  SG1  CB1   aromatic  1.738  0.020  1.738
 ITZ  SG1  CD2   aromatic  1.700  0.020  1.700
 ITZ  CB1  NG1   aromatic  1.291  0.020  1.291
 ITZ  CD2  CD3   aromatic  1.363  0.020  1.363
 ITZ  NG1  CD3   aromatic  1.364  0.020  1.364
 ITZ  CD3  CJ    single    1.475  0.020  1.475
 ITZ  CJ   O     double    1.208  0.020  1.208
 ITZ  N    H1    single    0.890  0.020  1.040
 ITZ  N    H2    single    0.890  0.020  1.040
 ITZ  CA   HA    single    0.970  0.020  0.970
 ITZ  CB   HB    single    0.970  0.020  1.090
 ITZ  CG1  HG12  single    0.970  0.020  1.090
 ITZ  CG1  HG11  single    0.970  0.020  1.090
 ITZ  CG2  HG23  single    0.970  0.020  1.090
 ITZ  CG2  HG21  single    0.970  0.020  1.090
 ITZ  CG2  HG22  single    0.970  0.020  1.090
 ITZ  CD1  HD11  single    0.970  0.020  1.090
 ITZ  CD1  HD12  single    0.970  0.020  1.090
 ITZ  CD1  HD13  single    0.970  0.020  1.090
 ITZ  CD2  HQ    single    0.930  0.020  1.080
 ITZ  CJ   OXT   single    1.322  0.020  1.322
 ITZ  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
 ITZ  H2    N    H1    105.68  3.000
 ITZ  H2    N    CA    110.10  3.000
 ITZ  H1    N    CA    109.65  3.000
 ITZ  HA    CA   CB1   107.57  3.000
 ITZ  HA    CA   CB    109.00  3.000
 ITZ  CB1   CA   CB    111.90  3.000
 ITZ  HA    CA   N     110.00  3.000
 ITZ  CB1   CA   N     112.60  3.000
 ITZ  CB    CA   N     110.40  1.500
 ITZ  HB    CB   CG2   108.04  3.000
 ITZ  HB    CB   CG1   107.33  3.000
 ITZ  CG2   CB   CG1   110.27  3.000
 ITZ  HB    CB   CA    104.45  3.000
 ITZ  CG2   CB   CA    112.74  3.000
 ITZ  CG1   CB   CA    113.56  3.000
 ITZ  HG11  CG1  HG12  105.39  3.000
 ITZ  HG11  CG1  CD1   108.58  3.000
 ITZ  HG12  CG1  CD1   110.08  3.000
 ITZ  HG11  CG1  CB    107.29  3.000
 ITZ  HG12  CG1  CB    110.29  3.000
 ITZ  CD1   CG1  CB    114.74  3.000
 ITZ  HG22  CG2  HG21  107.40  3.000
 ITZ  HG22  CG2  HG23  106.84  3.000
 ITZ  HG21  CG2  HG23  107.89  3.000
 ITZ  HG22  CG2  CB    109.84  3.000
 ITZ  HG21  CG2  CB    111.92  3.000
 ITZ  HG23  CG2  CB    112.69  3.000
 ITZ  HD13  CD1  HD12  107.33  3.000
 ITZ  HD13  CD1  HD11  107.63  3.000
 ITZ  HD12  CD1  HD11  106.95  3.000
 ITZ  HD13  CD1  CG1   110.91  3.000
 ITZ  HD12  CD1  CG1   112.90  3.000
 ITZ  HD11  CD1  CG1   110.88  3.000
 ITZ  SG1   CB1  NG1   113.38  3.000
 ITZ  NG1   CB1  CA    124.40  3.000
 ITZ  SG1   CB1  CA    122.22  3.000
 ITZ  CD3   NG1  CB1   111.68  3.000
 ITZ  CD2   SG1  CB1    89.96  3.000
 ITZ  CJ    CD3  CD2   122.49  3.000
 ITZ  CJ    CD3  NG1   121.87  3.000
 ITZ  CD2   CD3  NG1   115.64  3.000
 ITZ  HQ    CD2  CD3   128.46  3.000
 ITZ  HQ    CD2  SG1   122.21  3.000
 ITZ  CD3   CD2  SG1   109.33  3.000
 ITZ  OXT   CJ   O     124.21  3.000
 ITZ  OXT   CJ   CD3   112.63  3.000
 ITZ  O     CJ   CD3   123.16  3.000
 ITZ  HXT   OXT  CJ    109.66  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
 ITZ  CONST_01  CD3   CD2  SG1  CB1     0.00   0.0  0
 ITZ  CONST_02  CD2   CD3  NG1  CB1     0.00   0.0  0
 ITZ  CONST_03  CD2   SG1  CB1  NG1     0.00   0.0  0
 ITZ  CONST_04  SG1   CD2  CD3  NG1     0.00   0.0  0
 ITZ  CONST_05  CD3   NG1  CB1  SG1     0.00   0.0  0
 ITZ  CONST_06  CD2   SG1  CB1  CA    180.00   0.0  0
 ITZ  CONST_07  CD3   NG1  CB1  CA    180.00   0.0  0
 ITZ  CONST_08  CJ    CD3  NG1  CB1   180.00   0.0  0
 ITZ  CONST_09  CJ    CD3  CD2  SG1   180.00   0.0  0
 ITZ  CONST_10  HQ    CD2  SG1  CB1   180.00   0.0  0
 ITZ  CONST_11  HXT   OXT  CJ   CD3   180.00   0.0  0
 ITZ  Var_01    O     CJ   CD3  NG1  -179.76  30.0  2
 ITZ  Var_02    HD11  CD1  CG1  CB    173.09  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
 ITZ  chir_01  CA  CB  CB1  N    negativ
 ITZ  chir_02  CB  CA  CG2  CG1  negativ

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
 ITZ  plan-1  CA   0.020
 ITZ  plan-1  CB1  0.020
 ITZ  plan-1  NG1  0.020
 ITZ  plan-1  SG1  0.020
 ITZ  plan-1  CD3  0.020
 ITZ  plan-1  CD2  0.020
 ITZ  plan-1  CJ   0.020
 ITZ  plan-1  HQ   0.020
 ITZ  plan-2  CD3  0.020
 ITZ  plan-2  CJ   0.020
 ITZ  plan-2  O    0.020
 ITZ  plan-2  OXT  0.020
 ITZ  plan-2  HXT  0.020

