# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 02:10:57 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 2-(2-methyl-1,3-thiazol-4-yl)-1-(morpholin-4-yl)ethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1scc(CC(=O)N2CCOCC2)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
 NY1  NY1  2-(2-methyl-1,3-thiazol-4-yl)-1-(morpholin-4-yl)ethan-1-one  ligand  29  15  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_NY1
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
 NY1  N1   N  N     0  -0.384   2.2209   0.5257  -0.7501
 NY1  C4   C  CH2   0  -0.716   0.0847  -0.6976  -0.4966
 NY1  C5   C  C     0   0.577  -0.8136   0.3783   0.1004
 NY1  C6   C  CH2   0  -0.326  -3.0645   1.3088   0.2875
 NY1  C7   C  CH2   0  -0.182  -4.1996   0.5935   0.9984
 NY1  C8   C  CH2   0  -0.176  -3.9061  -1.3108  -0.3100
 NY1  C10  C  CR15  0  -0.561   2.2225  -1.2129   0.7527
 NY1  C1   C  CH3   0  -0.725   4.4520   1.5799  -0.7792
 NY1  C2   C  CR5   0   0.047   3.4436   0.5798  -0.3336
 NY1  C3   C  CR5   0   0.384   1.5153  -0.4775  -0.1417
 NY1  C9   C  CH2   0  -0.331  -2.7568  -0.6670  -1.0696
 NY1  N2   N  NT    0  -0.471  -2.1206   0.3342  -0.2319
 NY1  O1   O  O     0  -0.489  -0.3545   1.2335   0.8427
 NY1  O2   O  O2    0  -0.483  -4.8254  -0.3484   0.1536
 NY1  S1   S  S2    0   0.203   3.8301  -0.6245   0.8497
 NY1  H3   H  HCH2  0   0.297  -0.2362  -1.6809  -0.1447
 NY1  H4   H  HCH2  0   0.292  -0.0229  -0.7090  -1.5846
 NY1  H6   H  HCH2  0   0.269  -2.5603   1.9855   0.9724
 NY1  H7   H  HCH2  0   0.209  -3.8114   0.1020   1.9018
 NY1  H8   H  HCH2  0   0.244  -4.9595   1.3136   1.3049
 NY1  H9   H  HCH2  0   0.245  -4.4472  -1.9920  -0.9677
 NY1  H10  H  HCH2  0   0.208  -3.5003  -1.8940   0.5287
 NY1  H11  H  HCR5  0   0.300   1.8844  -2.0515   1.3410
 NY1  H13  H  HCH3  0   0.267   4.5829   2.3601  -0.0277
 NY1  H14  H  HCH3  0   0.260   5.4256   1.1233  -0.9516
 NY1  H15  H  HCH3  0   0.264   4.1197   2.0505  -1.7020
 NY1  H18  H  HCH2  0   0.278  -2.0561  -1.4396  -1.3737
 NY1  H19  H  HCH2  0   0.252  -3.1321  -0.1880  -1.9801
 NY1  H5   H  HCH2  0   0.248  -3.4603   1.9017  -0.5439

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
 NY1  C1   C2   single    1.489  0.020  1.489
 NY1  S1   C2   aromatic  1.732  0.020  1.732
 NY1  S1   C10  aromatic  1.715  0.020  1.715
 NY1  C2   N1   aromatic  1.293  0.020  1.293
 NY1  C10  C3   aromatic  1.357  0.020  1.357
 NY1  N1   C3   aromatic  1.369  0.020  1.369
 NY1  C3   C4   single    1.490  0.020  1.490
 NY1  C4   C5   single    1.523  0.020  1.523
 NY1  O1   C5   double    1.222  0.020  1.222
 NY1  C5   N2   single    1.349  0.020  1.349
 NY1  N2   C6   single    1.453  0.020  1.453
 NY1  N2   C9   single    1.452  0.020  1.452
 NY1  C6   C7   single    1.518  0.020  1.518
 NY1  C9   C8   single    1.521  0.020  1.521
 NY1  C7   O2   single    1.412  0.020  1.412
 NY1  O2   C8   single    1.409  0.020  1.409
 NY1  C4   H3   single    0.970  0.020  1.090
 NY1  C4   H4   single    0.970  0.020  1.090
 NY1  C6   H5   single    0.970  0.020  1.090
 NY1  C6   H6   single    0.970  0.020  1.090
 NY1  C7   H7   single    0.970  0.020  1.090
 NY1  C7   H8   single    0.970  0.020  1.090
 NY1  C8   H9   single    0.970  0.020  1.090
 NY1  C8   H10  single    0.970  0.020  1.090
 NY1  C10  H11  single    0.930  0.020  1.080
 NY1  C1   H13  single    0.970  0.020  1.090
 NY1  C1   H14  single    0.970  0.020  1.090
 NY1  C1   H15  single    0.970  0.020  1.090
 NY1  C9   H18  single    0.970  0.020  1.090
 NY1  C9   H19  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
 NY1  C3   N1   C2   112.02  3.000
 NY1  H4   C4   H3   106.39  3.000
 NY1  H4   C4   C3   109.45  3.000
 NY1  H3   C4   C3   109.77  3.000
 NY1  H4   C4   C5   109.83  3.000
 NY1  H3   C4   C5   109.65  3.000
 NY1  C3   C4   C5   111.62  3.000
 NY1  O1   C5   N2   122.44  3.000
 NY1  N2   C5   C4   116.84  3.000
 NY1  O1   C5   C4   120.71  3.000
 NY1  H6   C6   H5   108.00  3.000
 NY1  H6   C6   N2   109.98  3.000
 NY1  H5   C6   N2   109.06  3.000
 NY1  H6   C6   C7   110.19  3.000
 NY1  H5   C6   C7   109.89  3.000
 NY1  N2   C6   C7   109.69  3.000
 NY1  H8   C7   H7   108.08  3.000
 NY1  H8   C7   O2   107.45  3.000
 NY1  H7   C7   O2   110.49  3.000
 NY1  H8   C7   C6   109.96  3.000
 NY1  H7   C7   C6   109.35  3.000
 NY1  O2   C7   C6   111.44  3.000
 NY1  H10  C8   H9   108.17  3.000
 NY1  H10  C8   O2   110.61  3.000
 NY1  H9   C8   O2   107.53  3.000
 NY1  H10  C8   C9   109.07  3.000
 NY1  H9   C8   C9   109.77  3.000
 NY1  O2   C8   C9   111.61  3.000
 NY1  H11  C10  S1   121.99  3.000
 NY1  H11  C10  C3   128.13  3.000
 NY1  S1   C10  C3   109.87  3.000
 NY1  H15  C1   H14  108.67  3.000
 NY1  H15  C1   H13  108.15  3.000
 NY1  H14  C1   H13  107.55  3.000
 NY1  H15  C1   C2   109.73  3.000
 NY1  H14  C1   C2   111.79  3.000
 NY1  H13  C1   C2   110.83  3.000
 NY1  S1   C2   C1   121.37  3.000
 NY1  S1   C2   N1   113.71  3.000
 NY1  C1   C2   N1   124.91  3.000
 NY1  C10  C3   C4   125.26  3.000
 NY1  C4   C3   N1   119.81  3.000
 NY1  C10  C3   N1   114.93  3.000
 NY1  H19  C9   H18  107.42  3.000
 NY1  H19  C9   N2   109.15  3.000
 NY1  H18  C9   N2   111.66  3.000
 NY1  H19  C9   C8   109.96  3.000
 NY1  H18  C9   C8   109.04  3.000
 NY1  N2   C9   C8   109.56  3.000
 NY1  C9   N2   C6   112.59  3.000
 NY1  C9   N2   C5   126.09  3.000
 NY1  C6   N2   C5   121.28  3.000
 NY1  C8   O2   C7   111.31  3.000
 NY1  C2   S1   C10   89.47  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
 NY1  CONST_01  C10  S1   C2  N1     0.00   0.0  0
 NY1  CONST_02  S1   C10  C3  N1     0.00   0.0  0
 NY1  CONST_03  C2   N1   C3  C10    0.00   0.0  0
 NY1  CONST_04  C3   C10  S1  C2     0.00   0.0  0
 NY1  CONST_05  S1   C2   N1  C3     0.00   0.0  0
 NY1  CONST_06  S1   C10  C3  C4   180.00   0.0  0
 NY1  CONST_07  C2   N1   C3  C4   180.00   0.0  0
 NY1  CONST_08  C1   C2   S1  C10  180.00   0.0  0
 NY1  CONST_09  C3   N1   C2  C1   180.00   0.0  0
 NY1  CONST_10  H11  C10  C3  N1   180.00   0.0  0
 NY1  CONST_11  C6   N2   C5  C4   180.00   0.0  0
 NY1  CONST_12  C9   N2   C5  C4     0.00   0.0  0
 NY1  CONST_13  O1   C5   N2  C6     0.00   0.0  0
 NY1  CONST_14  O1   C5   N2  C9   180.00   0.0  0
 NY1  Var_01    C8   C9   N2  C6   -53.76  30.0  1
 NY1  Var_02    C9   N2   C6  C7    53.94  30.0  1
 NY1  Var_03    C9   C8   O2  C7   -58.51  30.0  1
 NY1  Var_04    O2   C7   C6  N2   -55.46  30.0  1
 NY1  Var_05    O2   C8   C9  N2    55.35  30.0  1
 NY1  Var_06    H7   C7   O2  C8   -63.27  30.0  1
 NY1  Var_07    C5   C4   C3  N1   -73.98  30.0  2
 NY1  Var_08    N2   C5   C4  C3   175.53  30.0  3
 NY1  Var_09    H13  C1   C2  N1   102.18  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
 NY1  plan-1  N1   0.020
 NY1  plan-1  C4   0.020
 NY1  plan-1  C10  0.020
 NY1  plan-1  C1   0.020
 NY1  plan-1  C2   0.020
 NY1  plan-1  C3   0.020
 NY1  plan-1  S1   0.020
 NY1  plan-1  H11  0.020
 NY1  plan-2  C4   0.020
 NY1  plan-2  C5   0.020
 NY1  plan-2  C6   0.020
 NY1  plan-2  C9   0.020
 NY1  plan-2  N2   0.020
 NY1  plan-2  O1   0.020

