# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 17:49:00 2021
#   Inital geometry file: a 53 line input string
#   Ligand name: ethyl 2-methyl-1,3-thiazole-4-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)c1csc(C)n1
#
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
 RJY  RJY  'ethyl 2-methyl-1,3-thiazole-4-carboxylate'  ligand  20  11  .  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_RJY
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
 RJY  C10  C  CH3   0  -0.730   7.5488  7.7941  24.8319
 RJY  O01  O  O     0  -0.448   8.9102  5.8456  30.3223
 RJY  O03  O  O2    0  -0.453   8.8884  4.5351  28.5026
 RJY  C04  C  CH2   0  -0.199   9.2388  3.3687  29.2672
 RJY  C05  C  CH3   0  -0.689  10.7266  3.2790  29.5237
 RJY  C06  C  CR5   0   0.183   8.3745  6.7816  28.2225
 RJY  C07  C  CR15  0  -0.492   8.1935  8.0594  28.6559
 RJY  S08  S  S2    0   0.252   7.7583  9.0485  27.3409
 RJY  C09  C  CR5   0   0.054   7.8463  7.6703  26.2835
 RJY  N11  N  N     0  -0.377   8.1767  6.5778  26.8859
 RJY  H1   H  HCH3  0   0.268   8.1666  8.5610  24.3654
 RJY  H2   H  HCH3  0   0.269   7.7402  6.8444  24.3378
 RJY  H3   H  HCH3  0   0.270   6.5060  8.0666  24.6679
 RJY  H4   H  HCH2  0   0.239   8.6736  3.3494  30.1997
 RJY  H5   H  HCH2  0   0.252   8.9047  2.5338  28.6539
 RJY  H6   H  HCH3  0   0.243  10.9423  2.3314  30.0180
 RJY  H7   H  HCH3  0   0.237  11.2928  3.3035  28.5927
 RJY  H8   H  HCH3  0   0.239  11.0808  4.0800  30.1706
 RJY  H9   H  HCR5  0   0.318   8.2953  8.4475  29.6571
 RJY  C02  C  C     0   0.563   8.7542  5.6848  29.1353

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
 RJY  C10  C09  single    1.487  0.020  1.487
 RJY  C09  S08  aromatic  1.739  0.020  1.739
 RJY  C09  N11  aromatic  1.291  0.020  1.291
 RJY  S08  C07  aromatic  1.702  0.020  1.702
 RJY  N11  C06  aromatic  1.366  0.020  1.366
 RJY  C07  C06  aromatic  1.361  0.020  1.361
 RJY  C06  C02  single    1.477  0.020  1.477
 RJY  C04  O03  single    1.438  0.020  1.438
 RJY  C04  C05  single    1.512  0.020  1.512
 RJY  O03  C02  single    1.319  0.020  1.319
 RJY  C02  O01  double    1.208  0.020  1.208
 RJY  C10  H1   single    0.970  0.020  1.090
 RJY  C10  H2   single    0.970  0.020  1.090
 RJY  C10  H3   single    0.970  0.020  1.090
 RJY  C04  H4   single    0.970  0.020  1.090
 RJY  C04  H5   single    0.970  0.020  1.090
 RJY  C05  H6   single    0.970  0.020  1.090
 RJY  C05  H7   single    0.970  0.020  1.090
 RJY  C05  H8   single    0.970  0.020  1.090
 RJY  C07  H9   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
 RJY  H3   C10  H2   108.56  3.000
 RJY  H3   C10  H1   107.57  3.000
 RJY  H2   C10  H1   108.68  3.000
 RJY  H3   C10  C09  111.04  3.000
 RJY  H2   C10  C09  109.61  3.000
 RJY  H1   C10  C09  111.29  3.000
 RJY  C04  O03  C02  118.47  3.000
 RJY  H5   C04  H4   108.01  3.000
 RJY  H5   C04  C05  110.61  3.000
 RJY  H4   C04  C05  111.33  3.000
 RJY  H5   C04  O03  104.35  3.000
 RJY  H4   C04  O03  110.04  3.000
 RJY  C05  C04  O03  112.21  3.000
 RJY  H8   C05  H7   108.78  3.000
 RJY  H8   C05  H6   107.80  3.000
 RJY  H7   C05  H6   107.69  3.000
 RJY  H8   C05  C04  112.16  3.000
 RJY  H7   C05  C04  111.40  3.000
 RJY  H6   C05  C04  108.85  3.000
 RJY  N11  C06  C07  115.61  3.000
 RJY  C07  C06  C02  122.31  3.000
 RJY  N11  C06  C02  122.08  3.000
 RJY  H9   C07  S08  122.16  3.000
 RJY  H9   C07  C06  128.37  3.000
 RJY  S08  C07  C06  109.48  3.000
 RJY  C09  S08  C07   89.79  3.000
 RJY  N11  C09  S08  113.57  3.000
 RJY  N11  C09  C10  125.27  3.000
 RJY  S08  C09  C10  121.16  3.000
 RJY  C09  N11  C06  111.55  3.000
 RJY  C06  C02  O03  112.15  3.000
 RJY  O03  C02  O01  125.04  3.000
 RJY  C06  C02  O01  122.80  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
 RJY  CONST_01  S08  C09  N11  C06     0.00   0.0  0
 RJY  CONST_02  C09  S08  C07  C06     0.00   0.0  0
 RJY  CONST_03  N11  C09  S08  C07     0.00   0.0  0
 RJY  CONST_04  C09  N11  C06  C07     0.00   0.0  0
 RJY  CONST_05  N11  C06  C07  S08     0.00   0.0  0
 RJY  CONST_06  C07  S08  C09  C10   180.00   0.0  0
 RJY  CONST_07  C06  N11  C09  C10   180.00   0.0  0
 RJY  CONST_08  C09  N11  C06  C02   180.00   0.0  0
 RJY  CONST_09  S08  C07  C06  C02   180.00   0.0  0
 RJY  CONST_10  H9   C07  S08  C09   180.00   0.0  0
 RJY  Var_01    N11  C06  C02  O01  -178.71  30.0  2
 RJY  Var_02    H1   C10  C09  S08    55.06  30.0  2
 RJY  Var_03    C06  C02  O03  C04  -179.16  30.0  3
 RJY  Var_04    C05  C04  O03  C02   -82.25  30.0  2
 RJY  Var_05    H6   C05  C04  O03  -174.47  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
 RJY  plan-1  C10  0.020
 RJY  plan-1  C06  0.020
 RJY  plan-1  C07  0.020
 RJY  plan-1  S08  0.020
 RJY  plan-1  C09  0.020
 RJY  plan-1  N11  0.020
 RJY  plan-1  H9   0.020
 RJY  plan-1  C02  0.020
 RJY  plan-2  O01  0.020
 RJY  plan-2  O03  0.020
 RJY  plan-2  C06  0.020
 RJY  plan-2  C02  0.020

