# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 05:50:00 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: N-[5-(5-methoxypyridin-3-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cncc(c1)N2CCc3nc(NC(C)=O)sc3C2
#
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
 43R  43R  N-[5-(5-methoxypyridin-3-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide  ligand  37  21  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_43R
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
 43R  C12  C  CH2   0  -0.323   0.7638   2.2294   0.1644
 43R  C13  C  CH2   0  -0.503  -0.5407   2.4251  -0.5989
 43R  C14  C  CR6   0   0.313   2.6200   0.6372   0.1428
 43R  C15  C  CR16  0  -0.345   3.1682  -0.5919  -0.2197
 43R  C16  C  CR6   0   0.336   4.5355  -0.8062  -0.1025
 43R  C1   C  CH3   0  -0.786  -6.9275  -0.9304  -0.1126
 43R  C5   C  CR5   0   0.297  -3.4050   0.2886  -0.1551
 43R  C2   C  C     0   0.521  -5.4455  -0.9982   0.1090
 43R  O3   O  O     0  -0.453  -4.8645  -1.9481   0.5999
 43R  N4   N  NH1   0  -0.681  -4.7614   0.1167  -0.2780
 43R  N6   N  N     0  -0.444  -2.8230   1.3812  -0.5257
 43R  C7   C  CR5   0   0.339  -1.4753   1.3088  -0.2910
 43R  C8   C  CR5   0  -0.299  -1.0349   0.1515   0.2497
 43R  S9   S  S2    0   0.227  -2.3609  -0.9287   0.5069
 43R  C10  C  CH2   0  -0.313   0.3851  -0.1525   0.5850
 43R  N11  N  NT    0  -0.534   1.2539   0.8685   0.0088
 43R  C17  C  CR16  0  -0.217   5.3356   0.2318   0.3761
 43R  N18  N  N     0  -0.375   4.8165   1.4006   0.7232
 43R  C19  C  CR16  0  -0.173   3.5149   1.6064   0.6249
 43R  O20  O  O2    0  -0.469   4.9924  -2.0121  -0.4785
 43R  C21  C  CH3   0  -0.438   6.3828  -2.2634  -0.3880
 43R  H1   H  HCH2  0   0.263   1.5025   2.9190  -0.2397
 43R  H2   H  HCH2  0   0.230   0.6167   2.4901   1.2218
 43R  H3   H  HCH2  0   0.256  -0.9820   3.3827  -0.3143
 43R  H4   H  HCH2  0   0.255  -0.3454   2.4731  -1.6740
 43R  H5   H  HCR6  0   0.282   2.5501  -1.3863  -0.6202
 43R  H6   H  HCH3  0   0.276  -7.1560  -0.6926  -1.1516
 43R  H7   H  HCH3  0   0.274  -7.3903  -1.8781   0.1471
 43R  H8   H  HCH3  0   0.280  -7.3639  -0.1447   0.5060
 43R  H9   H  HNH1  0   0.428  -5.2618   0.8969  -0.6806
 43R  H10  H  HCH2  0   0.247   0.5131  -0.2108   1.6760
 43R  H11  H  HCH2  0   0.273   0.6542  -1.1312   0.1876
 43R  H12  H  HCR6  0   0.271   6.4075   0.1251   0.4912
 43R  H13  H  HCR6  0   0.264   3.1653   2.5792   0.9466
 43R  H14  H  HCH3  0   0.231   6.9627  -1.5791  -1.0124
 43R  H15  H  HCH3  0   0.231   6.7427  -2.1934   0.6416
 43R  H16  H  HCH3  0   0.261   6.5360  -3.2789  -0.7441

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
 43R  C21  O20  single    1.416  0.020  1.416
 43R  O20  C16  single    1.343  0.020  1.343
 43R  C16  C17  aromatic  1.395  0.020  1.395
 43R  C16  C15  aromatic  1.389  0.020  1.389
 43R  C17  N18  aromatic  1.325  0.020  1.325
 43R  C15  C14  aromatic  1.394  0.020  1.394
 43R  N18  C19  aromatic  1.321  0.020  1.321
 43R  C14  C19  aromatic  1.405  0.020  1.405
 43R  C14  N11  single    1.392  0.020  1.392
 43R  C10  C8   single    1.490  0.020  1.490
 43R  C10  N11  single    1.459  0.020  1.459
 43R  S9   C8   aromatic  1.730  0.020  1.730
 43R  S9   C5   aromatic  1.735  0.020  1.735
 43R  O3   C2   double    1.217  0.020  1.217
 43R  C8   C7   aromatic  1.351  0.020  1.351
 43R  N11  C12  single    1.455  0.020  1.455
 43R  C2   C1   single    1.500  0.020  1.500
 43R  C2   N4   single    1.364  0.020  1.364
 43R  C12  C13  single    1.524  0.020  1.524
 43R  C5   N4   single    1.373  0.020  1.373
 43R  C5   N6   aromatic  1.292  0.020  1.292
 43R  C7   N6   aromatic  1.370  0.020  1.370
 43R  C7   C13  single    1.488  0.020  1.488
 43R  C12  H1   single    0.970  0.020  1.090
 43R  C12  H2   single    0.970  0.020  1.090
 43R  C13  H3   single    0.970  0.020  1.090
 43R  C13  H4   single    0.970  0.020  1.090
 43R  C15  H5   single    0.930  0.020  1.080
 43R  C1   H6   single    0.970  0.020  1.090
 43R  C1   H7   single    0.970  0.020  1.090
 43R  C1   H8   single    0.970  0.020  1.090
 43R  N4   H9   single    0.860  0.020  1.020
 43R  C10  H10  single    0.970  0.020  1.090
 43R  C10  H11  single    0.970  0.020  1.090
 43R  C17  H12  single    0.930  0.020  1.080
 43R  C19  H13  single    0.930  0.020  1.080
 43R  C21  H14  single    0.970  0.020  1.090
 43R  C21  H15  single    0.970  0.020  1.090
 43R  C21  H16  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
 43R  H2   C12  H1   107.33  3.000
 43R  H2   C12  N11  111.71  3.000
 43R  H1   C12  N11  108.93  3.000
 43R  H2   C12  C13  109.68  3.000
 43R  H1   C12  C13  108.28  3.000
 43R  N11  C12  C13  110.79  3.000
 43R  H4   C13  H3   106.85  3.000
 43R  H4   C13  C7   110.39  3.000
 43R  H3   C13  C7   110.50  3.000
 43R  H4   C13  C12  110.18  3.000
 43R  H3   C13  C12  109.15  3.000
 43R  C7   C13  C12  109.73  3.000
 43R  C19  C14  N11  122.93  3.000
 43R  N11  C14  C15  120.50  3.000
 43R  C19  C14  C15  116.56  3.000
 43R  H5   C15  C16  118.67  3.000
 43R  H5   C15  C14  121.22  3.000
 43R  C16  C15  C14  120.09  3.000
 43R  O20  C16  C17  124.67  3.000
 43R  C17  C16  C15  118.60  3.000
 43R  O20  C16  C15  116.73  3.000
 43R  H8   C1   H7   108.80  3.000
 43R  H8   C1   H6   107.43  3.000
 43R  H7   C1   H6   109.20  3.000
 43R  H8   C1   C2   110.12  3.000
 43R  H7   C1   C2   110.26  3.000
 43R  H6   C1   C2   110.96  3.000
 43R  S9   C5   N6   115.57  3.000
 43R  N6   C5   N4   121.68  3.000
 43R  S9   C5   N4   122.74  3.000
 43R  N4   C2   O3   120.87  3.000
 43R  N4   C2   C1   114.62  3.000
 43R  O3   C2   C1   124.51  3.000
 43R  H9   N4   C2   119.72  3.000
 43R  H9   N4   C5   115.36  3.000
 43R  C2   N4   C5   124.92  3.000
 43R  C7   N6   C5   110.44  3.000
 43R  C8   C7   N6   115.75  3.000
 43R  N6   C7   C13  122.87  3.000
 43R  C8   C7   C13  121.38  3.000
 43R  C10  C8   S9   124.72  3.000
 43R  S9   C8   C7   110.16  3.000
 43R  C10  C8   C7   125.12  3.000
 43R  C8   S9   C5    88.07  3.000
 43R  H11  C10  H10  106.57  3.000
 43R  H11  C10  N11  109.71  3.000
 43R  H10  C10  N11  111.06  3.000
 43R  H11  C10  C8   109.66  3.000
 43R  H10  C10  C8   110.17  3.000
 43R  N11  C10  C8   109.62  3.000
 43R  C10  N11  C14  115.47  3.000
 43R  C10  N11  C12  114.32  3.000
 43R  C14  N11  C12  118.41  3.000
 43R  H12  C17  N18  116.53  3.000
 43R  H12  C17  C16  122.04  3.000
 43R  N18  C17  C16  121.43  3.000
 43R  C19  N18  C17  120.25  3.000
 43R  H13  C19  N18  115.84  3.000
 43R  H13  C19  C14  121.09  3.000
 43R  N18  C19  C14  123.07  3.000
 43R  C21  O20  C16  118.39  3.000
 43R  H16  C21  H15  108.79  3.000
 43R  H16  C21  H14  108.85  3.000
 43R  H15  C21  H14  108.87  3.000
 43R  H16  C21  O20  106.46  3.000
 43R  H15  C21  O20  111.85  3.000
 43R  H14  C21  O20  111.93  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
 43R  CONST_01  C17  C16  C15  C14     0.00   0.0  0
 43R  CONST_02  C17  N18  C19  C14     0.00   0.0  0
 43R  CONST_03  N18  C17  C16  C15     0.00   0.0  0
 43R  CONST_04  N18  C19  C14  C15     0.00   0.0  0
 43R  CONST_05  C19  N18  C17  C16     0.00   0.0  0
 43R  CONST_06  C19  C14  C15  C16     0.00   0.0  0
 43R  CONST_07  C7   C8   S9   C5      0.00   0.0  0
 43R  CONST_08  C8   C7   N6   C5      0.00   0.0  0
 43R  CONST_09  C8   S9   C5   N6      0.00   0.0  0
 43R  CONST_10  S9   C8   C7   N6      0.00   0.0  0
 43R  CONST_11  S9   C5   N6   C7      0.00   0.0  0
 43R  CONST_12  N11  C14  C15  C16   180.00   0.0  0
 43R  CONST_13  N18  C19  C14  N11   180.00   0.0  0
 43R  CONST_14  O20  C16  C15  C14   180.00   0.0  0
 43R  CONST_15  C8   S9   C5   N4    180.00   0.0  0
 43R  CONST_16  C7   N6   C5   N4    180.00   0.0  0
 43R  CONST_17  O20  C16  C17  N18   180.00   0.0  0
 43R  CONST_18  H12  C17  C16  C15   180.00   0.0  0
 43R  CONST_19  H13  C19  C14  C15   180.00   0.0  0
 43R  CONST_20  H5   C15  C14  N11     0.00   0.0  0
 43R  CONST_21  S9   C5   N4   C2      0.00   0.0  0
 43R  CONST_22  N6   C5   N4   C2    180.00   0.0  0
 43R  CONST_23  H9   N4   C5   N6      0.00   0.0  0
 43R  CONST_24  C5   N4   C2   C1    180.00   0.0  0
 43R  CONST_25  O3   C2   N4   C5      0.00   0.0  0
 43R  Var_01    C15  C14  N11  C12  -168.93  30.0  2
 43R  Var_02    C8   C10  N11  C12    43.18  30.0  1
 43R  Var_03    C8   C7   C13  C12   -17.80  30.0  1
 43R  Var_04    C14  N11  C12  C13   154.26  30.0  1
 43R  Var_05    N11  C10  C8   C7    -10.97  30.0  1
 43R  Var_06    N11  C12  C13  C7     48.08  30.0  1
 43R  Var_07    H14  C21  O20  C16   -60.71  30.0  3
 43R  Var_08    H6   C1   C2   O3   -125.99  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
 43R  plan-1  C14  0.020
 43R  plan-1  C15  0.020
 43R  plan-1  C16  0.020
 43R  plan-1  N11  0.020
 43R  plan-1  C17  0.020
 43R  plan-1  N18  0.020
 43R  plan-1  C19  0.020
 43R  plan-1  O20  0.020
 43R  plan-1  H5   0.020
 43R  plan-1  H12  0.020
 43R  plan-1  H13  0.020
 43R  plan-2  C1   0.020
 43R  plan-2  C5   0.020
 43R  plan-2  C2   0.020
 43R  plan-2  O3   0.020
 43R  plan-2  N4   0.020
 43R  plan-2  H9   0.020
 43R  plan-3  C13  0.020
 43R  plan-3  C5   0.020
 43R  plan-3  N4   0.020
 43R  plan-3  N6   0.020
 43R  plan-3  C7   0.020
 43R  plan-3  C8   0.020
 43R  plan-3  S9   0.020
 43R  plan-3  C10  0.020

