# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 07:27:19 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 5-methyl-4-oxo-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c(sc2N=CNC(=O)c12)C(=O)Nc3scnn3
#
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
 68C  68C  5-methyl-4-oxo-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide  ligand  26  19  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_68C
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
 68C  C5   C  CR56  0  -0.007  -2.5036   0.9824  -0.2467
 68C  C7   C  CR16  0   0.169  -4.6527   1.5269  -0.1803
 68C  C15  C  CR5   0   0.318   3.2460   0.1043   0.0148
 68C  C1   C  CH3   0  -0.729  -1.4941  -2.6107   0.2759
 68C  C2   C  CR5   0   0.243  -1.5186  -1.1409   0.0115
 68C  C3   C  CR5   0  -0.434  -0.4260  -0.3419  -0.2012
 68C  S4   S  S2    0   0.271  -0.8392   1.3331  -0.4403
 68C  N6   N  N     0  -0.429  -3.4415   1.9487  -0.3357
 68C  N8   N  NR16  0  -0.653  -4.9863   0.2429   0.0492
 68C  C9   C  CR6   0   0.561  -4.0845  -0.8133   0.1484
 68C  O10  O  O     0  -0.445  -4.4736  -1.9478   0.3460
 68C  C11  C  CR56  0  -0.079  -2.7191  -0.3667  -0.0171
 68C  C12  C  C     0   0.546   0.9821  -0.7669  -0.2938
 68C  O13  O  O     0  -0.407   1.3202  -1.8520  -0.7057
 68C  N14  N  NH1   0  -0.736   1.8806   0.1958   0.1236
 68C  N16  N  N     0  -0.268   3.8897  -0.6476  -0.8166
 68C  N17  N  N     0  -0.217   5.2276  -0.5133  -0.7039
 68C  C18  C  CR15  0  -0.199   5.5849   0.3353   0.1947
 68C  S19  S  S2    0   0.201   4.2700   1.0642   1.0299
 68C  H1   H  HCR6  0   0.315  -5.4779   2.2245  -0.2331
 68C  H2   H  HCH3  0   0.259  -1.8509  -3.1600  -0.5966
 68C  H3   H  HCH3  0   0.256  -0.4971  -2.9679   0.5100
 68C  H4   H  HCH3  0   0.256  -2.1548  -2.8599   1.1028
 68C  H5   H  HNR6  0   0.442  -5.9687   0.0196   0.1511
 68C  H6   H  HNH1  0   0.438   1.5265   0.9609   0.6795
 68C  H7   H  HCR5  0   0.327   6.6127   0.5826   0.4155

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
 68C  N16  N17  aromatic  1.349  0.020  1.349
 68C  N16  C15  aromatic  1.293  0.020  1.293
 68C  N17  C18  aromatic  1.287  0.020  1.287
 68C  O10  C9   double    1.216  0.020  1.216
 68C  C1   C2   single    1.494  0.020  1.494
 68C  C15  N14  single    1.373  0.020  1.373
 68C  C15  S19  aromatic  1.732  0.020  1.732
 68C  N14  C12  single    1.381  0.020  1.381
 68C  C9   C11  single    1.446  0.020  1.446
 68C  C9   N8   single    1.392  0.020  1.392
 68C  C2   C11  aromatic  1.429  0.020  1.429
 68C  C2   C3   aromatic  1.370  0.020  1.370
 68C  C18  S19  aromatic  1.720  0.020  1.720
 68C  C11  C5   aromatic  1.385  0.020  1.385
 68C  N8   C7   single    1.346  0.020  1.346
 68C  C3   C12  single    1.474  0.020  1.474
 68C  C3   S4   aromatic  1.742  0.020  1.742
 68C  C12  O13  double    1.209  0.020  1.209
 68C  C5   N6   single    1.350  0.020  1.350
 68C  C5   S4   aromatic  1.712  0.020  1.712
 68C  C7   N6   double    1.292  0.020  1.292
 68C  C7   H1   single    0.930  0.020  1.080
 68C  C1   H2   single    0.970  0.020  1.090
 68C  C1   H3   single    0.970  0.020  1.090
 68C  C1   H4   single    0.970  0.020  1.090
 68C  N8   H5   single    0.860  0.020  1.020
 68C  N14  H6   single    0.860  0.020  1.020
 68C  C18  H7   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
 68C  C11  C5   N6   126.87  3.000
 68C  N6   C5   S4   121.44  3.000
 68C  C11  C5   S4   111.69  3.000
 68C  H1   C7   N8   115.74  3.000
 68C  H1   C7   N6   119.91  3.000
 68C  N8   C7   N6   124.34  3.000
 68C  S19  C15  N16  113.88  3.000
 68C  S19  C15  N14  120.30  3.000
 68C  N16  C15  N14  125.81  3.000
 68C  H4   C1   H3   108.60  3.000
 68C  H4   C1   H2   107.10  3.000
 68C  H3   C1   H2   107.91  3.000
 68C  H4   C1   C2   110.50  3.000
 68C  H3   C1   C2   112.17  3.000
 68C  H2   C1   C2   110.39  3.000
 68C  C11  C2   C3   110.54  3.000
 68C  C3   C2   C1   126.03  3.000
 68C  C11  C2   C1   123.41  3.000
 68C  C12  C3   S4   119.69  3.000
 68C  S4   C3   C2   113.14  3.000
 68C  C12  C3   C2   127.12  3.000
 68C  C3   S4   C5    91.04  3.000
 68C  C7   N6   C5   114.20  3.000
 68C  H5   N8   C9   116.99  3.000
 68C  H5   N8   C7   117.89  3.000
 68C  C9   N8   C7   125.11  3.000
 68C  C11  C9   O10  127.53  3.000
 68C  C11  C9   N8   111.66  3.000
 68C  O10  C9   N8   120.82  3.000
 68C  C9   C11  C2   128.59  3.000
 68C  C2   C11  C5   113.59  3.000
 68C  C9   C11  C5   117.82  3.000
 68C  N14  C12  O13  123.13  3.000
 68C  O13  C12  C3   123.19  3.000
 68C  N14  C12  C3   113.67  3.000
 68C  H6   N14  C12  117.79  3.000
 68C  H6   N14  C15  116.29  3.000
 68C  C12  N14  C15  125.20  3.000
 68C  N17  N16  C15  112.47  3.000
 68C  C18  N17  N16  113.54  3.000
 68C  H7   C18  S19  122.09  3.000
 68C  H7   C18  N17  123.93  3.000
 68C  S19  C18  N17  113.98  3.000
 68C  C18  S19  C15   86.13  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
 68C  CONST_01  C3   C2   C11  C5      0.00   0.0  0
 68C  CONST_02  C2   C3   S4   C5      0.00   0.0  0
 68C  CONST_03  C18  N17  N16  C15     0.00   0.0  0
 68C  CONST_04  N17  C18  S19  C15     0.00   0.0  0
 68C  CONST_05  S4   C5   C11  C2      0.00   0.0  0
 68C  CONST_06  C11  C5   S4   C3      0.00   0.0  0
 68C  CONST_07  C11  C2   C3   S4      0.00   0.0  0
 68C  CONST_08  S19  C18  N17  N16     0.00   0.0  0
 68C  CONST_09  C18  S19  C15  N16     0.00   0.0  0
 68C  CONST_10  S19  C15  N16  N17     0.00   0.0  0
 68C  CONST_11  N8   C7   N6   C5      0.00   0.0  0
 68C  CONST_12  C11  C9   N8   C7      0.00   0.0  0
 68C  CONST_13  C9   N8   C7   N6      0.00   0.0  0
 68C  CONST_14  C1   C2   C11  C5    180.00   0.0  0
 68C  CONST_15  C12  C3   S4   C5    180.00   0.0  0
 68C  CONST_16  C9   C11  C2   C1      0.00   0.0  0
 68C  CONST_17  S4   C3   C2   C1    180.00   0.0  0
 68C  CONST_18  C12  C3   C2   C11   180.00   0.0  0
 68C  CONST_19  N17  N16  C15  N14   180.00   0.0  0
 68C  CONST_20  C18  S19  C15  N14   180.00   0.0  0
 68C  CONST_21  O10  C9   N8   C7    180.00   0.0  0
 68C  CONST_22  H7   C18  S19  C15   180.00   0.0  0
 68C  CONST_23  H1   C7   N6   C5    180.00   0.0  0
 68C  CONST_24  H5   N8   C7   N6    180.00   0.0  0
 68C  CONST_25  C3   C12  N14  C15   180.00   0.0  0
 68C  CONST_28  H6   N14  C15  N16   180.00   0.0  0
 68C  CONST_29  O13  C12  N14  C15     0.00   0.0  0
 68C  Var_01    N14  C12  C3   C2   -150.53  30.0  2
 68C  Var_02    H2   C1   C2   C3   -107.28  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
 68C  plan-1  C15  0.020
 68C  plan-1  N14  0.020
 68C  plan-1  N16  0.020
 68C  plan-1  N17  0.020
 68C  plan-1  C18  0.020
 68C  plan-1  S19  0.020
 68C  plan-1  H7   0.020
 68C  plan-2  C5   0.020
 68C  plan-2  C7   0.020
 68C  plan-2  C1   0.020
 68C  plan-2  C2   0.020
 68C  plan-2  C3   0.020
 68C  plan-2  S4   0.020
 68C  plan-2  N6   0.020
 68C  plan-2  N8   0.020
 68C  plan-2  C9   0.020
 68C  plan-2  O10  0.020
 68C  plan-2  C11  0.020
 68C  plan-2  C12  0.020
 68C  plan-2  H1   0.020
 68C  plan-2  H5   0.020
 68C  plan-3  C15  0.020
 68C  plan-3  C3   0.020
 68C  plan-3  C12  0.020
 68C  plan-3  O13  0.020
 68C  plan-3  N14  0.020
 68C  plan-3  H6   0.020

