# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 10:49:43 2022
#   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  27  14  .  2022-03-22  2022-03-22
;
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  -0.773  -27.2075  -27.9722  29.4717
 ITZ  CA    C  CH1    0  -0.163  -28.0638  -27.1849  28.6020
 ITZ  CB    C  CH1    0  -0.211  -27.6790  -27.4181  27.1239
 ITZ  CG1   C  CH2    0  -0.422  -28.3872  -26.4760  26.1479
 ITZ  CG2   C  CH3    0  -0.670  -27.8612  -28.8673  26.6835
 ITZ  CD1   C  CH3    0  -0.671  -28.1530  -24.9920  26.4009
 ITZ  CB1   C  CR5    0   0.036  -29.5329  -27.4294  28.8567
 ITZ  NG1   N  N      0  -0.388  -30.0374  -28.5793  29.1608
 ITZ  SG1   S  S2     0   0.203  -30.7123  -26.1610  28.7685
 ITZ  CD3   C  CR5    0   0.141  -31.3964  -28.5279  29.3300
 ITZ  CD2   C  CR15   0  -0.531  -31.9370  -27.2904  29.1538
 ITZ  CJ    C  C      0   0.363  -32.2031  -29.7612  29.6983
 ITZ  O     O  O      0  -0.589  -33.4326  -29.5870  29.7969
 ITZ  H1    H  HNH2   0   0.348  -27.3474  -27.6794  30.4310
 ITZ  H2    H  HNH2   0   0.346  -27.4925  -28.9437  29.4425
 ITZ  HA    H  HCH1   0   0.259  -27.8570  -26.1352  28.8272
 ITZ  HB    H  HCH1   0   0.225  -26.6082  -27.1867  27.0801
 ITZ  HG12  H  HCH2   0   0.214  -29.4607  -26.6877  26.1331
 ITZ  HG11  H  HCH2   0   0.228  -28.0274  -26.7178  25.1440
 ITZ  HG23  H  HCH3   0   0.227  -27.3163  -29.5681  27.3168
 ITZ  HG21  H  HCH3   0   0.223  -28.9109  -29.1642  26.6820
 ITZ  HG22  H  HCH3   0   0.230  -27.4834  -28.9970  25.6681
 ITZ  HD11  H  HCH3   0   0.233  -28.5654  -24.3921  25.5891
 ITZ  HD12  H  HCH3   0   0.216  -28.6190  -24.6402  27.3223
 ITZ  HD13  H  HCH3   0   0.221  -27.0865  -24.7674  26.4672
 ITZ  HQ    H  HCR5   0   0.291  -32.9710  -26.9973  29.2360
 ITZ  OXT   O  OC    -1  -0.586  -31.5625  -30.8117  29.8675

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    1.523  0.020  1.523
 ITZ  CG1  CB    single    1.530  0.020  1.530
 ITZ  CG2  CB    single    1.526  0.020  1.526
 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  1.734  0.020  1.734
 ITZ  SG1  CD2   aromatic  1.710  0.020  1.710
 ITZ  CB1  NG1   aromatic  1.292  0.020  1.292
 ITZ  CD2  CD3   aromatic  1.362  0.020  1.362
 ITZ  NG1  CD3   aromatic  1.370  0.020  1.370
 ITZ  CD3  CJ    single    1.519  0.020  1.519
 ITZ  CJ   O     deloc     1.246  0.020  1.246
 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   deloc     1.242  0.020  1.242

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    105.42  3.000
 ITZ  H2    N    CA    109.69  3.000
 ITZ  H1    N    CA    109.21  3.000
 ITZ  HA    CA   CB1   107.73  3.000
 ITZ  HA    CA   CB    109.00  3.000
 ITZ  CB1   CA   CB    112.27  3.000
 ITZ  HA    CA   N     110.00  3.000
 ITZ  CB1   CA   N     112.61  3.000
 ITZ  CB    CA   N     110.40  1.500
 ITZ  HB    CB   CG2   107.79  3.000
 ITZ  HB    CB   CG1   107.26  3.000
 ITZ  CG2   CB   CG1   110.21  3.000
 ITZ  HB    CB   CA    104.45  3.000
 ITZ  CG2   CB   CA    112.94  3.000
 ITZ  CG1   CB   CA    113.70  3.000
 ITZ  HG11  CG1  HG12  105.52  3.000
 ITZ  HG11  CG1  CD1   108.49  3.000
 ITZ  HG12  CG1  CD1   109.96  3.000
 ITZ  HG11  CG1  CB    107.29  3.000
 ITZ  HG12  CG1  CB    110.10  3.000
 ITZ  CD1   CG1  CB    115.00  3.000
 ITZ  HG22  CG2  HG21  107.43  3.000
 ITZ  HG22  CG2  HG23  106.92  3.000
 ITZ  HG21  CG2  HG23  107.86  3.000
 ITZ  HG22  CG2  CB    109.89  3.000
 ITZ  HG21  CG2  CB    111.96  3.000
 ITZ  HG23  CG2  CB    112.53  3.000
 ITZ  HD13  CD1  HD12  107.43  3.000
 ITZ  HD13  CD1  HD11  107.54  3.000
 ITZ  HD12  CD1  HD11  106.85  3.000
 ITZ  HD13  CD1  CG1   111.14  3.000
 ITZ  HD12  CD1  CG1   112.88  3.000
 ITZ  HD11  CD1  CG1   110.75  3.000
 ITZ  SG1   CB1  NG1   113.41  3.000
 ITZ  NG1   CB1  CA    124.29  3.000
 ITZ  SG1   CB1  CA    122.30  3.000
 ITZ  CD3   NG1  CB1   112.51  3.000
 ITZ  CD2   SG1  CB1    89.57  3.000
 ITZ  CJ    CD3  CD2   123.94  3.000
 ITZ  CJ    CD3  NG1   121.75  3.000
 ITZ  CD2   CD3  NG1   114.31  3.000
 ITZ  HQ    CD2  CD3   128.17  3.000
 ITZ  HQ    CD2  SG1   121.64  3.000
 ITZ  CD3   CD2  SG1   110.18  3.000
 ITZ  OXT   CJ   O     128.07  3.000
 ITZ  OXT   CJ   CD3   116.47  3.000
 ITZ  O     CJ   CD3   115.46  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  Var_01    O     CJ   CD3  NG1  -178.64  30.0  2
 ITZ  Var_02    HD11  CD1  CG1  CB    171.81  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

