# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 09:23:22 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: N-[5-(6-methoxypyrazin-2-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(n1)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
 456  456  N-[5-(6-methoxypyrazin-2-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide  ligand  36  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 PERFECT
;

data_comp_456
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
 456  C1   C  CH3   0  -0.783   6.9843  -0.1139  -0.5097
 456  C2   C  C     0   0.530   5.5770   0.3080  -0.2087
 456  C7   C  CR5   0   0.342   1.1948  -1.0815   0.0831
 456  C8   C  CR5   0  -0.297   1.0524   0.2429   0.3170
 456  C10  C  CH2   0  -0.310  -0.2397   0.9554   0.5436
 456  C12  C  CH2   0  -0.325  -1.1141  -1.3327   0.8538
 456  C13  C  CH2   0  -0.510   0.0233  -2.0016   0.0961
 456  C17  C  CR16  0  -0.201  -5.0822   1.3761  -0.4119
 456  C18  C  CR6   0   0.468  -4.7814   0.0156  -0.2736
 456  O3   O  O     0  -0.457   5.2459   1.4544   0.0330
 456  N4   N  NH1   0  -0.686   4.6520  -0.6919  -0.2565
 456  C5   C  CR5   0   0.298   3.3026  -0.5196  -0.0720
 456  N6   N  N     0  -0.444   2.4757  -1.5102  -0.1407
 456  S9   S  S2    0   0.231   2.5939   1.0258   0.2690
 456  N11  N  NT    0  -0.519  -1.3365   0.0236   0.3726
 456  C14  C  CR6   0   0.512  -2.5927   0.4919   0.1383
 456  C15  C  CR16  0  -0.213  -2.8953   1.8638   0.0317
 456  N16  N  N     0  -0.337  -4.1241   2.2667  -0.2470
 456  N19  N  N     0  -0.485  -3.5703  -0.4063  -0.0058
 456  C21  C  CH3   0  -0.417  -5.4765  -2.2405  -0.2656
 456  H1   H  HCH3  0   0.285   7.1701   0.0102  -1.5783
 456  H2   H  HCH3  0   0.275   7.6864   0.5186   0.0278
 456  H3   H  HCH3  0   0.265   7.1720  -1.1557  -0.2569
 456  H4   H  HCH2  0   0.259  -0.2586   1.4259   1.5364
 456  H5   H  HCH2  0   0.275  -0.3314   1.7607  -0.1882
 456  H6   H  HCH2  0   0.284  -2.0324  -1.8994   0.7412
 456  H7   H  HCH2  0   0.243  -0.8714  -1.3029   1.9225
 456  H8   H  HCH2  0   0.257  -0.2890  -2.2473  -0.9230
 456  H9   H  HCH2  0   0.257   0.2833  -2.9421   0.5863
 456  H10  H  HCR6  0   0.263  -6.0846   1.7186  -0.6373
 456  H11  H  HNH1  0   0.428   4.9461  -1.6383  -0.4515
 456  H12  H  HCR6  0   0.268  -2.1547   2.6364   0.1833
 456  H13  H  HCH3  0   0.232  -5.1139  -2.4636   0.7385
 456  H14  H  HCH3  0   0.248  -6.4120  -2.7663  -0.4374
 456  H15  H  HCH3  0   0.232  -4.7331  -2.5789  -0.9880
 456  O20  O  O2    0  -0.468  -5.7730  -0.8586  -0.4217

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
 456  C21  O20  single    1.422  0.020  1.422
 456  O20  C18  single    1.330  0.020  1.330
 456  C18  C17  aromatic  1.400  0.020  1.400
 456  C18  N19  aromatic  1.310  0.020  1.310
 456  C17  N16  aromatic  1.319  0.020  1.319
 456  N19  C14  aromatic  1.335  0.020  1.335
 456  N16  C15  aromatic  1.323  0.020  1.323
 456  C10  C8   single    1.493  0.020  1.493
 456  C10  N11  single    1.449  0.020  1.449
 456  C14  C15  aromatic  1.409  0.020  1.409
 456  C14  N11  single    1.361  0.020  1.361
 456  S9   C8   aromatic  1.730  0.020  1.730
 456  S9   C5   aromatic  1.734  0.020  1.734
 456  O3   C2   double    1.217  0.020  1.217
 456  C8   C7   aromatic  1.352  0.020  1.352
 456  N11  C12  single    1.456  0.020  1.456
 456  C2   C1   single    1.500  0.020  1.500
 456  C2   N4   single    1.363  0.020  1.363
 456  C12  C13  single    1.522  0.020  1.522
 456  C5   N4   single    1.373  0.020  1.373
 456  C5   N6   aromatic  1.292  0.020  1.292
 456  C7   N6   aromatic  1.369  0.020  1.369
 456  C7   C13  single    1.490  0.020  1.490
 456  C1   H1   single    0.970  0.020  1.090
 456  C1   H2   single    0.970  0.020  1.090
 456  C1   H3   single    0.970  0.020  1.090
 456  C10  H4   single    0.970  0.020  1.090
 456  C10  H5   single    0.970  0.020  1.090
 456  C12  H6   single    0.970  0.020  1.090
 456  C12  H7   single    0.970  0.020  1.090
 456  C13  H8   single    0.970  0.020  1.090
 456  C13  H9   single    0.970  0.020  1.090
 456  C17  H10  single    0.930  0.020  1.080
 456  N4   H11  single    0.860  0.020  1.020
 456  C15  H12  single    0.930  0.020  1.080
 456  C21  H13  single    0.970  0.020  1.090
 456  C21  H14  single    0.970  0.020  1.090
 456  C21  H15  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
 456  H3   C1   H2   109.31  3.000
 456  H3   C1   H1   107.87  3.000
 456  H2   C1   H1   107.93  3.000
 456  H3   C1   C2   112.61  3.000
 456  H2   C1   C2   110.07  3.000
 456  H1   C1   C2   108.92  3.000
 456  N4   C2   O3   120.88  3.000
 456  N4   C2   C1   115.05  3.000
 456  O3   C2   C1   124.05  3.000
 456  N6   C7   C13  122.93  3.000
 456  C13  C7   C8   121.38  3.000
 456  N6   C7   C8   115.68  3.000
 456  S9   C8   C10  124.03  3.000
 456  S9   C8   C7   110.16  3.000
 456  C10  C8   C7   125.78  3.000
 456  H5   C10  H4   106.76  3.000
 456  H5   C10  N11  109.36  3.000
 456  H4   C10  N11  111.65  3.000
 456  H5   C10  C8   108.84  3.000
 456  H4   C10  C8   110.88  3.000
 456  N11  C10  C8   109.29  3.000
 456  H7   C12  H6   107.62  3.000
 456  H7   C12  N11  109.31  3.000
 456  H6   C12  N11  108.84  3.000
 456  H7   C12  C13  109.38  3.000
 456  H6   C12  C13  110.57  3.000
 456  N11  C12  C13  111.05  3.000
 456  H9   C13  H8   107.03  3.000
 456  H9   C13  C12  109.46  3.000
 456  H8   C13  C12  110.44  3.000
 456  H9   C13  C7   110.41  3.000
 456  H8   C13  C7   110.80  3.000
 456  C12  C13  C7   108.70  3.000
 456  H10  C17  N16  119.01  3.000
 456  H10  C17  C18  121.78  3.000
 456  N16  C17  C18  119.20  3.000
 456  O20  C18  N19  120.02  3.000
 456  N19  C18  C17  122.12  3.000
 456  O20  C18  C17  117.87  3.000
 456  H11  N4   C5   115.45  3.000
 456  H11  N4   C2   119.77  3.000
 456  C5   N4   C2   124.77  3.000
 456  S9   C5   N6   115.61  3.000
 456  N6   C5   N4   121.71  3.000
 456  S9   C5   N4   122.68  3.000
 456  C5   N6   C7   110.48  3.000
 456  C5   S9   C8    88.07  3.000
 456  C14  N11  C12  121.22  3.000
 456  C12  N11  C10  116.37  3.000
 456  C14  N11  C10  119.84  3.000
 456  N19  C14  C15  119.30  3.000
 456  C15  C14  N11  123.12  3.000
 456  N19  C14  N11  117.58  3.000
 456  H12  C15  N16  116.64  3.000
 456  H12  C15  C14  122.56  3.000
 456  N16  C15  C14  120.80  3.000
 456  C15  N16  C17  119.71  3.000
 456  C14  N19  C18  118.83  3.000
 456  H15  C21  H14  109.39  3.000
 456  H15  C21  H13  108.65  3.000
 456  H14  C21  H13  109.44  3.000
 456  H15  C21  O20  111.78  3.000
 456  H14  C21  O20  105.86  3.000
 456  H13  C21  O20  111.66  3.000
 456  C21  O20  C18  118.10  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
 456  CONST_01  C5   S9   C8   C7      0.00   0.0  0
 456  CONST_02  S9   C5   N6   C7      0.00   0.0  0
 456  CONST_03  N6   C5   S9   C8      0.00   0.0  0
 456  CONST_04  C5   N6   C7   C8      0.00   0.0  0
 456  CONST_05  C14  N19  C18  C17     0.00   0.0  0
 456  CONST_06  C14  C15  N16  C17     0.00   0.0  0
 456  CONST_07  C15  N16  C17  C18     0.00   0.0  0
 456  CONST_08  C15  C14  N19  C18     0.00   0.0  0
 456  CONST_09  S9   C8   C7   N6      0.00   0.0  0
 456  CONST_10  N19  C18  C17  N16     0.00   0.0  0
 456  CONST_11  N19  C14  C15  N16     0.00   0.0  0
 456  CONST_12  N11  C14  N19  C18   180.00   0.0  0
 456  CONST_13  N16  C15  C14  N11   180.00   0.0  0
 456  CONST_14  N4   C5   N6   C7    180.00   0.0  0
 456  CONST_15  N4   C5   S9   C8    180.00   0.0  0
 456  CONST_16  O20  C18  N19  C14   180.00   0.0  0
 456  CONST_17  O20  C18  C17  N16   180.00   0.0  0
 456  CONST_18  H12  C15  N16  C17   180.00   0.0  0
 456  CONST_19  H10  C17  N16  C15   180.00   0.0  0
 456  CONST_20  S9   C5   N4   C2      0.00   0.0  0
 456  CONST_21  N6   C5   N4   C2    180.00   0.0  0
 456  CONST_22  H11  N4   C5   N6      0.00   0.0  0
 456  CONST_23  C5   N4   C2   C1    180.00   0.0  0
 456  CONST_24  C5   N4   C2   O3      0.00   0.0  0
 456  Var_01    N11  C10  C8   C7     -4.35  30.0  1
 456  Var_02    N11  C12  C13  C7     49.58  30.0  1
 456  Var_03    C14  N11  C10  C8   -160.69  30.0  1
 456  Var_04    C12  C13  C7   C8    -19.52  30.0  1
 456  Var_05    N19  C14  N11  C10  -179.68  30.0  2
 456  Var_06    C13  C12  N11  C10   -62.67  30.0  1
 456  Var_07    H13  C21  O20  C18    61.61  30.0  3
 456  Var_08    H1   C1   C2   O3    -86.49  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
 456  plan-1  C17  0.020
 456  plan-1  C18  0.020
 456  plan-1  N11  0.020
 456  plan-1  C14  0.020
 456  plan-1  C15  0.020
 456  plan-1  N16  0.020
 456  plan-1  N19  0.020
 456  plan-1  H10  0.020
 456  plan-1  H12  0.020
 456  plan-1  O20  0.020
 456  plan-2  C1   0.020
 456  plan-2  C2   0.020
 456  plan-2  O3   0.020
 456  plan-2  N4   0.020
 456  plan-2  C5   0.020
 456  plan-2  H11  0.020
 456  plan-3  C7   0.020
 456  plan-3  C8   0.020
 456  plan-3  C10  0.020
 456  plan-3  C13  0.020
 456  plan-3  N4   0.020
 456  plan-3  C5   0.020
 456  plan-3  N6   0.020
 456  plan-3  S9   0.020

