# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 14:47:48 2022
#   Inital geometry file: a 49 line input string
#   Ligand name: (2~{S})-2-azanyl-3-(1,3-thiazol-5-yl)propanal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1scnc1)C=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
 Q75  Q75  (2~{S})-2-azanyl-3-(1,3-thiazol-5-yl)propanal  L-peptide  18  10  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Q75
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
 Q75  N    N  NH2   0  -0.807  -12.3018  6.2535  -7.9149
 Q75  CA   C  CH1   0  -0.170  -11.8745  4.9961  -8.4920
 Q75  C    C  C1    0   0.175  -13.0629  4.0648  -8.5502
 Q75  O    O  O     0  -0.361  -13.2151  3.2049  -9.3780
 Q75  CB   C  CH2   0  -0.511  -10.8319  4.3074  -7.5862
 Q75  CG   C  CR5   0  -0.219   -9.5993  5.1266  -7.3958
 Q75  CD   C  CR15  0  -0.035   -8.4863  5.1697  -8.1794
 Q75  CE   C  CR15  0  -0.218   -7.8425  6.6499  -6.7033
 Q75  NZ   N  N     0  -0.353   -7.5035  6.0287  -7.7858
 Q75  SD   S  S2    0   0.215   -9.3895  6.2284  -6.0883
 Q75  H1   H  HNH2  0   0.360  -11.5170  6.8899  -7.8541
 Q75  H2   H  HNH2  0   0.360  -12.9667  6.7074  -8.5295
 Q75  H4   H  HCH1  0   0.248  -11.4454  5.0746  -9.5000
 Q75  H5   H  H     0   0.191  -13.7878  4.2180  -7.7280
 Q75  H6   H  HCH2  0   0.272  -11.2869  4.0746  -6.6203
 Q75  H7   H  HCH2  0   0.281  -10.5478  3.3591  -8.0448
 Q75  H9   H  HCR5  0   0.271   -8.3510  4.5664  -9.0671
 Q75  H11  H  HCR5  0   0.299   -7.2221  7.3789  -6.2000

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
 Q75  N   CA   single    1.458  0.019  1.458
 Q75  CA  C    single    1.525  0.021  1.525
 Q75  CA  CB   single    1.530  0.020  1.530
 Q75  C   O    double    1.231  0.020  1.231
 Q75  CB  CG   single    1.492  0.020  1.492
 Q75  CG  CD   aromatic  1.362  0.020  1.362
 Q75  CG  SD   aromatic  1.723  0.020  1.723
 Q75  CD  NZ   aromatic  1.363  0.020  1.363
 Q75  CE  NZ   aromatic  1.293  0.020  1.293
 Q75  CE  SD   aromatic  1.717  0.020  1.717
 Q75  N   H1   single    0.890  0.020  1.040
 Q75  N   H2   single    0.890  0.020  1.040
 Q75  CA  H4   single    0.970  0.020  1.090
 Q75  C   H5   single    0.930  0.020  1.080
 Q75  CB  H6   single    0.970  0.020  1.090
 Q75  CB  H7   single    0.970  0.020  1.090
 Q75  CD  H9   single    0.930  0.020  1.080
 Q75  CE  H11  single    0.930  0.020  1.080

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
 Q75  H2   N   H1  105.29  3.000
 Q75  H2   N   CA  109.94  3.000
 Q75  H1   N   CA  109.94  3.000
 Q75  H4   CA  CB  107.86  3.000
 Q75  H4   CA  C   108.42  3.000
 Q75  CB   CA  C   110.10  1.900
 Q75  H4   CA  N   114.77  3.000
 Q75  CB   CA  N   110.50  1.700
 Q75  C    CA  N   111.00  2.800
 Q75  H5   C   O   121.81  3.000
 Q75  H5   C   CA  113.65  3.000
 Q75  O    C   CA  120.80  1.700
 Q75  H7   CB  H6  107.15  3.000
 Q75  H7   CB  CG  108.40  3.000
 Q75  H6   CB  CG  110.37  3.000
 Q75  H7   CB  CA  108.48  3.000
 Q75  H6   CB  CA  109.43  3.000
 Q75  CG   CB  CA  112.83  3.000
 Q75  SD   CG  CD  108.48  3.000
 Q75  SD   CG  CB  123.27  3.000
 Q75  CD   CG  CB  128.25  3.000
 Q75  H9   CD  NZ  119.88  3.000
 Q75  H9   CD  CG  123.83  3.000
 Q75  NZ   CD  CG  116.29  3.000
 Q75  H11  CE  SD  121.03  3.000
 Q75  H11  CE  NZ  124.26  3.000
 Q75  SD   CE  NZ  114.71  3.000
 Q75  CE   NZ  CD  110.81  3.000
 Q75  CE   SD  CG   89.71  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
 Q75  CONST_01  CE   NZ  CD  CG    0.00   0.0  0
 Q75  CONST_02  NZ   CE  SD  CG    0.00   0.0  0
 Q75  CONST_03  CE   SD  CG  CD    0.00   0.0  0
 Q75  CONST_04  SD   CE  NZ  CD    0.00   0.0  0
 Q75  CONST_05  SD   CG  CD  NZ    0.00   0.0  0
 Q75  CONST_06  NZ   CD  CG  CB  180.00   0.0  0
 Q75  CONST_07  CE   SD  CG  CB  180.00   0.0  0
 Q75  CONST_08  H11  CE  SD  CG  180.00   0.0  0
 Q75  CONST_09  H9   CD  NZ  CE  180.00   0.0  0
 Q75  Var_01    CD   CG  CB  CA  -86.83  30.0  2

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
 Q75  chir_01  CA  N  C  CB  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
 Q75  plan-1  CB   0.020
 Q75  plan-1  CG   0.020
 Q75  plan-1  CD   0.020
 Q75  plan-1  CE   0.020
 Q75  plan-1  NZ   0.020
 Q75  plan-1  SD   0.020
 Q75  plan-1  H9   0.020
 Q75  plan-1  H11  0.020
 Q75  plan-2  CA   0.020
 Q75  plan-2  C    0.020
 Q75  plan-2  O    0.020
 Q75  plan-2  H5   0.020

