# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 07:32:38 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: thieno[2,3-b]pyrazin-7-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1csc2nccnc12
#
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
 SVN  SVN  thieno[2,3-b]pyrazin-7-amine  ligand  15  10  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SVN
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
 SVN  CAD  C  CR15  0  -0.547  -2.0405   0.2362  -0.0149
 SVN  SAG  S  S2    0   0.188  -1.0707   1.6858  -0.0645
 SVN  CAI  C  CR56  0   0.006   0.3736   0.7398  -0.0171
 SVN  NAE  N  N     0  -0.365   1.6027   1.2205  -0.0332
 SVN  CAB  C  CR16  0  -0.117   2.5638   0.3114   0.0086
 SVN  CAC  C  CR16  0  -0.127   2.2946  -1.0613   0.0630
 SVN  NAF  N  N     0  -0.371   1.0634  -1.5386   0.0803
 SVN  CAJ  C  CR56  0   0.220   0.0895  -0.6356   0.0421
 SVN  CAH  C  CR5   0   0.333  -1.3239  -0.9170   0.0470
 SVN  NAA  N  NH2   0  -0.846  -1.7962  -2.2027   0.1698
 SVN  H1   H  HCR5  0   0.302  -3.1159   0.3311  -0.0245
 SVN  H2   H  HCR6  0   0.282   3.5867   0.6662  -0.0009
 SVN  H3   H  HCR6  0   0.279   3.1101  -1.7729   0.0933
 SVN  H4   H  HNH2  0   0.380  -1.1822  -2.9042  -0.2154
 SVN  H5   H  HNH2  0   0.383  -2.7476  -2.3417  -0.1314

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
 SVN  CAB  CAC  aromatic  1.400  0.020  1.400
 SVN  CAB  NAE  aromatic  1.324  0.020  1.324
 SVN  CAC  NAF  aromatic  1.321  0.020  1.321
 SVN  NAE  CAI  aromatic  1.320  0.020  1.320
 SVN  NAF  CAJ  aromatic  1.329  0.020  1.329
 SVN  CAI  CAJ  aromatic  1.406  0.020  1.406
 SVN  CAI  SAG  aromatic  1.727  0.020  1.727
 SVN  CAJ  CAH  aromatic  1.441  0.020  1.441
 SVN  CAH  NAA  single    1.375  0.020  1.375
 SVN  CAH  CAD  aromatic  1.359  0.020  1.359
 SVN  SAG  CAD  aromatic  1.745  0.020  1.745
 SVN  CAD  H1   single    0.930  0.020  1.080
 SVN  CAB  H2   single    0.930  0.020  1.080
 SVN  CAC  H3   single    0.930  0.020  1.080
 SVN  NAA  H4   single    0.890  0.020  1.040
 SVN  NAA  H5   single    0.890  0.020  1.040

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
 SVN  H1   CAD  CAH  126.88  3.000
 SVN  H1   CAD  SAG  118.71  3.000
 SVN  CAH  CAD  SAG  114.41  3.000
 SVN  CAI  SAG  CAD   90.52  3.000
 SVN  CAJ  CAI  NAE  123.03  3.000
 SVN  CAJ  CAI  SAG  111.59  3.000
 SVN  NAE  CAI  SAG  125.38  3.000
 SVN  CAB  NAE  CAI  115.20  3.000
 SVN  H2   CAB  CAC  120.22  3.000
 SVN  H2   CAB  NAE  117.43  3.000
 SVN  CAC  CAB  NAE  122.35  3.000
 SVN  H3   CAC  NAF  117.66  3.000
 SVN  H3   CAC  CAB  120.05  3.000
 SVN  NAF  CAC  CAB  122.29  3.000
 SVN  CAJ  NAF  CAC  115.94  3.000
 SVN  CAH  CAJ  NAF  125.88  3.000
 SVN  CAH  CAJ  CAI  112.91  3.000
 SVN  NAF  CAJ  CAI  121.20  3.000
 SVN  NAA  CAH  CAJ  121.31  3.000
 SVN  NAA  CAH  CAD  128.05  3.000
 SVN  CAJ  CAH  CAD  110.57  3.000
 SVN  H5   NAA  H4   111.39  3.000
 SVN  H5   NAA  CAH  115.25  3.000
 SVN  H4   NAA  CAH  114.02  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
 SVN  CONST_01  NAF  CAJ  CAH  CAD  180.00  0.0  0
 SVN  CONST_02  CAI  CAJ  CAH  CAD    0.00  0.0  0
 SVN  CONST_03  NAE  CAI  SAG  CAD  180.00  0.0  0
 SVN  CONST_04  CAJ  CAI  SAG  CAD    0.00  0.0  0
 SVN  CONST_05  CAB  NAE  CAI  SAG  180.00  0.0  0
 SVN  CONST_06  NAF  CAJ  CAI  SAG  180.00  0.0  0
 SVN  CONST_07  CAH  CAJ  CAI  SAG    0.00  0.0  0
 SVN  CONST_08  CAJ  CAH  CAD  SAG    0.00  0.0  0
 SVN  CONST_09  CAC  CAB  NAE  CAI    0.00  0.0  0
 SVN  CONST_10  CAC  NAF  CAJ  CAI    0.00  0.0  0
 SVN  CONST_11  CAH  CAD  SAG  CAI    0.00  0.0  0
 SVN  CONST_12  NAF  CAC  CAB  NAE    0.00  0.0  0
 SVN  CONST_13  NAF  CAJ  CAI  NAE    0.00  0.0  0
 SVN  CONST_14  CAH  CAJ  CAI  NAE  180.00  0.0  0
 SVN  CONST_15  CAJ  NAF  CAC  CAB    0.00  0.0  0
 SVN  CONST_16  CAJ  CAI  NAE  CAB    0.00  0.0  0
 SVN  CONST_17  CAH  CAJ  NAF  CAC  180.00  0.0  0
 SVN  CONST_18  NAA  CAH  CAD  SAG  180.00  0.0  0
 SVN  CONST_19  NAA  CAH  CAJ  CAI  180.00  0.0  0
 SVN  CONST_20  NAA  CAH  CAJ  NAF    0.00  0.0  0
 SVN  CONST_21  H2   CAB  NAE  CAI  180.00  0.0  0
 SVN  CONST_22  H1   CAD  SAG  CAI  180.00  0.0  0
 SVN  CONST_23  H3   CAC  CAB  NAE  180.00  0.0  0

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
 SVN  plan-1  CAD  0.020
 SVN  plan-1  SAG  0.020
 SVN  plan-1  CAI  0.020
 SVN  plan-1  NAE  0.020
 SVN  plan-1  CAB  0.020
 SVN  plan-1  CAC  0.020
 SVN  plan-1  NAF  0.020
 SVN  plan-1  CAJ  0.020
 SVN  plan-1  CAH  0.020
 SVN  plan-1  NAA  0.020
 SVN  plan-1  H1   0.020
 SVN  plan-1  H2   0.020
 SVN  plan-1  H3   0.020
 SVN  plan-2  CAH  0.020
 SVN  plan-2  NAA  0.020
 SVN  plan-2  H4   0.020
 SVN  plan-2  H5   0.020

