# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 02:10:49 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: (2,5-dimethyl-1,3-thiazol-4-yl)(pyrrolidin-1-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1sc(C)c(n1)C(=O)N2CCCC2
#
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
 K0A  K0A  (2,5-dimethyl-1,3-thiazol-4-yl)(pyrrolidin-1-yl)methanone  ligand  28  14  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_K0A
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
 K0A  N1   N  NT    0  -0.469  -1.8700  -0.1317   0.2643
 K0A  C4   C  CH2   0  -0.259  -3.2067  -0.6582   0.5333
 K0A  C5   C  CH2   0  -0.488  -4.1299   0.4845   0.1266
 K0A  C6   C  CH2   0  -0.471  -3.3488   1.1793  -0.9830
 K0A  C7   C  CH2   0  -0.259  -1.9178   1.1376  -0.4625
 K0A  C8   C  CR5   0  -0.223   1.6150  -0.9793  -0.2052
 K0A  N    N  N     0  -0.379   0.7886   1.0316   0.6009
 K0A  O    O  O     0  -0.501  -0.8793  -2.0273   0.9564
 K0A  C1   C  CR5   0   0.052   2.0151   1.3670   0.3844
 K0A  C2   C  CR5   0   0.188   0.5480  -0.2773   0.2772
 K0A  C3   C  C     0   0.503  -0.7902  -0.8816   0.5219
 K0A  S    S  S2    0   0.222   2.9748   0.0756  -0.2583
 K0A  H1   H  HCH2  0   0.236  -3.3954  -1.5520  -0.0682
 K0A  H2   H  HCH2  0   0.247  -3.3152  -0.9378   1.5820
 K0A  H3   H  HCH2  0   0.252  -5.1085   0.1263  -0.1907
 K0A  H4   H  HCH2  0   0.238  -4.2791   1.1685   0.9651
 K0A  H5   H  HCH2  0   0.237  -3.4283   0.6141  -1.9143
 K0A  H6   H  HCH2  0   0.251  -3.6837   2.1972  -1.1787
 K0A  H7   H  HCH2  0   0.239  -1.7219   1.9767   0.2076
 K0A  H8   H  HCH2  0   0.252  -1.1776   1.1672  -1.2608
 K0A  H9   H  HCH3  0   0.265   3.4295   2.6591   1.3403
 K0A  H10  H  HCH3  0   0.266   2.9548   3.1746  -0.2730
 K0A  H11  H  HCH3  0   0.265   1.8258   3.3566   1.0746
 K0A  H12  H  HCH3  0   0.252   2.4198  -2.5058  -1.4717
 K0A  H13  H  HCH3  0   0.262   2.1000  -3.0255   0.1786
 K0A  H14  H  HCH3  0   0.260   0.7651  -2.7966  -0.9418
 K0A  C9   C  CH3   0  -0.709   1.7298  -2.4011  -0.6357
 K0A  C    C  CH3   0  -0.727   2.5912   2.7136   0.6457

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
 K0A  O   C3   double    1.229  0.020  1.229
 K0A  N   C1   aromatic  1.290  0.020  1.290
 K0A  N   C2   aromatic  1.370  0.020  1.370
 K0A  C3  C2   single    1.489  0.020  1.489
 K0A  C3  N1   single    1.340  0.020  1.340
 K0A  C   C1   single    1.488  0.020  1.488
 K0A  C1  S    aromatic  1.733  0.020  1.733
 K0A  C7  N1   single    1.463  0.020  1.463
 K0A  C7  C6   single    1.523  0.020  1.523
 K0A  C2  C8   aromatic  1.365  0.020  1.365
 K0A  N1  C4   single    1.462  0.020  1.462
 K0A  C8  S    aromatic  1.722  0.020  1.722
 K0A  C8  C9   single    1.490  0.020  1.490
 K0A  C6  C5   single    1.524  0.020  1.524
 K0A  C4  C5   single    1.524  0.020  1.524
 K0A  C4  H1   single    0.970  0.020  1.090
 K0A  C4  H2   single    0.970  0.020  1.090
 K0A  C5  H3   single    0.970  0.020  1.090
 K0A  C5  H4   single    0.970  0.020  1.090
 K0A  C6  H5   single    0.970  0.020  1.090
 K0A  C6  H6   single    0.970  0.020  1.090
 K0A  C7  H7   single    0.970  0.020  1.090
 K0A  C7  H8   single    0.970  0.020  1.090
 K0A  C   H9   single    0.970  0.020  1.090
 K0A  C   H10  single    0.970  0.020  1.090
 K0A  C   H11  single    0.970  0.020  1.090
 K0A  C9  H12  single    0.970  0.020  1.090
 K0A  C9  H13  single    0.970  0.020  1.090
 K0A  C9  H14  single    0.970  0.020  1.090

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
 K0A  C3   N1  C7   127.40  3.000
 K0A  C7   N1  C4   111.96  3.000
 K0A  C3   N1  C4   120.01  3.000
 K0A  H2   C4  H1   107.59  3.000
 K0A  H2   C4  C5   112.86  3.000
 K0A  H1   C4  C5   111.18  3.000
 K0A  H2   C4  N1   111.12  3.000
 K0A  H1   C4  N1   110.54  3.000
 K0A  C5   C4  N1   103.58  3.000
 K0A  H4   C5  H3   107.87  3.000
 K0A  H4   C5  C6   110.08  3.000
 K0A  H3   C5  C6   113.46  3.000
 K0A  H4   C5  C4   110.33  3.000
 K0A  H3   C5  C4   112.04  3.000
 K0A  C6   C5  C4   103.03  3.000
 K0A  H6   C6  H5   107.94  3.000
 K0A  H6   C6  C7   112.07  3.000
 K0A  H5   C6  C7   110.21  3.000
 K0A  H6   C6  C5   113.52  3.000
 K0A  H5   C6  C5   110.33  3.000
 K0A  C7   C6  C5   102.72  3.000
 K0A  H8   C7  H7   107.89  3.000
 K0A  H8   C7  C6   112.79  3.000
 K0A  H7   C7  C6   110.94  3.000
 K0A  H8   C7  N1   111.43  3.000
 K0A  H7   C7  N1   110.86  3.000
 K0A  C6   C7  N1   102.95  3.000
 K0A  S    C8  C9   120.99  3.000
 K0A  C9   C8  C2   130.77  3.000
 K0A  S    C8  C2   108.24  3.000
 K0A  C2   N   C1   112.08  3.000
 K0A  S    C1  C    121.69  3.000
 K0A  S    C1  N    113.28  3.000
 K0A  C    C1  N    125.04  3.000
 K0A  C3   C2  N    120.47  3.000
 K0A  C3   C2  C8   123.50  3.000
 K0A  N    C2  C8   115.95  3.000
 K0A  C2   C3  O    120.12  3.000
 K0A  C2   C3  N1   117.76  3.000
 K0A  O    C3  N1   122.12  3.000
 K0A  C1   S   C8    90.45  3.000
 K0A  H14  C9  H13  107.66  3.000
 K0A  H14  C9  H12  108.13  3.000
 K0A  H13  C9  H12  107.64  3.000
 K0A  H14  C9  C8   111.12  3.000
 K0A  H13  C9  C8   110.90  3.000
 K0A  H12  C9  C8   111.24  3.000
 K0A  H11  C   H10  108.48  3.000
 K0A  H11  C   H9   108.63  3.000
 K0A  H10  C   H9   107.56  3.000
 K0A  H11  C   C1   109.38  3.000
 K0A  H10  C   C1   111.33  3.000
 K0A  H9   C   C1   111.38  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
 K0A  CONST_01  C1   N   C2  C8    0.00   0.0  0
 K0A  CONST_02  N    C1  S   C8    0.00   0.0  0
 K0A  CONST_03  S    C8  C2  N     0.00   0.0  0
 K0A  CONST_04  C2   C8  S   C1    0.00   0.0  0
 K0A  CONST_05  S    C1  N   C2    0.00   0.0  0
 K0A  CONST_06  C    C1  S   C8  180.00   0.0  0
 K0A  CONST_07  C9   C8  C2  N   180.00   0.0  0
 K0A  CONST_08  C2   N   C1  C   180.00   0.0  0
 K0A  CONST_09  C3   C2  N   C1  180.00   0.0  0
 K0A  CONST_10  C9   C8  S   C1  180.00   0.0  0
 K0A  CONST_11  S    C8  C2  C3  180.00   0.0  0
 K0A  CONST_12  C2   C3  N1  C4  180.00   0.0  0
 K0A  CONST_13  C2   C3  N1  C7    0.00   0.0  0
 K0A  CONST_14  O    C3  N1  C4    0.00   0.0  0
 K0A  CONST_15  O    C3  N1  C7  180.00   0.0  0
 K0A  Var_01    C5   C6  C7  N1   33.87  30.0  1
 K0A  Var_02    C6   C5  C4  N1   30.06  30.0  1
 K0A  Var_03    C6   C7  N1  C4  -15.69  30.0  1
 K0A  Var_04    C7   C6  C5  C4  -39.79  30.0  1
 K0A  Var_05    C7   N1  C4  C5   -9.05  30.0  1
 K0A  Var_06    N    C2  C3  N1   40.02  30.0  2
 K0A  Var_07    H9   C   C1  N   121.82  30.0  2
 K0A  Var_08    H12  C9  C8  C2  145.14  30.0  2

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
 K0A  plan-1  C8  0.020
 K0A  plan-1  N   0.020
 K0A  plan-1  C1  0.020
 K0A  plan-1  C2  0.020
 K0A  plan-1  C3  0.020
 K0A  plan-1  S   0.020
 K0A  plan-1  C9  0.020
 K0A  plan-1  C   0.020
 K0A  plan-2  N1  0.020
 K0A  plan-2  C4  0.020
 K0A  plan-2  C7  0.020
 K0A  plan-2  O   0.020
 K0A  plan-2  C2  0.020
 K0A  plan-2  C3  0.020

