# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 01:26:13 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: N-(thiophen-2-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1sccc1
#
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
 OK7  OK7  N-(thiophen-2-yl)acetamide  ligand  16  9  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_OK7
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
 OK7  CAH  C  CH3   0  -0.785   3.4211   0.4585  -0.0102
 OK7  CAG  C  C     0   0.524   2.0255  -0.0902  -0.0917
 OK7  OAI  O  O     0  -0.474   1.7848  -1.2760  -0.2523
 OK7  NAF  N  NH1   0  -0.691   1.0295   0.8195   0.0317
 OK7  CAE  C  CR5   0   0.106  -0.3223   0.5255   0.0041
 OK7  SAA  S  S2    0   0.223  -0.9281  -1.0774  -0.2218
 OK7  CAB  C  CR15  0  -0.491  -2.5524  -0.5142  -0.1236
 OK7  CAC  C  CR15  0  -0.173  -2.6147   0.8284   0.0736
 OK7  CAD  C  CR15  0  -0.298  -1.3319   1.4340   0.1470
 OK7  H1   H  HCH3  0   0.276   3.9265   0.0252   0.8532
 OK7  H2   H  HCH3  0   0.275   3.9795   0.1598  -0.8968
 OK7  H3   H  HCH3  0   0.258   3.4598   1.5423   0.0763
 OK7  H4   H  HNH1  0   0.425   1.2691   1.7904   0.1660
 OK7  H5   H  HCR5  0   0.289  -3.3687  -1.2134  -0.2175
 OK7  H6   H  HCR5  0   0.265  -3.5397   1.3792   0.1668
 OK7  H7   H  HCR5  0   0.271  -1.1628   2.4914   0.2968

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
 OK7  CAD  CAC  aromatic  1.421  0.020  1.421
 OK7  CAD  CAE  aromatic  1.366  0.020  1.366
 OK7  CAC  CAB  aromatic  1.358  0.020  1.358
 OK7  CAE  NAF  single    1.384  0.020  1.384
 OK7  CAE  SAA  aromatic  1.728  0.020  1.728
 OK7  NAF  CAG  single    1.355  0.020  1.355
 OK7  CAB  SAA  aromatic  1.722  0.020  1.722
 OK7  CAG  CAH  single    1.502  0.020  1.502
 OK7  CAG  OAI  double    1.221  0.020  1.221
 OK7  CAH  H1   single    0.970  0.020  1.090
 OK7  CAH  H2   single    0.970  0.020  1.090
 OK7  CAH  H3   single    0.970  0.020  1.090
 OK7  NAF  H4   single    0.860  0.020  1.020
 OK7  CAB  H5   single    0.930  0.020  1.080
 OK7  CAC  H6   single    0.930  0.020  1.080
 OK7  CAD  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
 OK7  H3   CAH  H2   108.63  3.000
 OK7  H3   CAH  H1   108.45  3.000
 OK7  H2   CAH  H1   107.33  3.000
 OK7  H3   CAH  CAG  113.66  3.000
 OK7  H2   CAH  CAG  109.39  3.000
 OK7  H1   CAH  CAG  109.18  3.000
 OK7  NAF  CAG  OAI  121.30  3.000
 OK7  OAI  CAG  CAH  123.04  3.000
 OK7  NAF  CAG  CAH  115.66  3.000
 OK7  H4   NAF  CAE  116.05  3.000
 OK7  H4   NAF  CAG  118.93  3.000
 OK7  CAE  NAF  CAG  125.02  3.000
 OK7  CAD  CAE  SAA  111.81  3.000
 OK7  SAA  CAE  NAF  122.83  3.000
 OK7  CAD  CAE  NAF  125.37  3.000
 OK7  CAB  SAA  CAE   91.14  3.000
 OK7  H5   CAB  CAC  128.21  3.000
 OK7  H5   CAB  SAA  119.78  3.000
 OK7  CAC  CAB  SAA  112.01  3.000
 OK7  H6   CAC  CAD  123.45  3.000
 OK7  H6   CAC  CAB  123.75  3.000
 OK7  CAD  CAC  CAB  112.80  3.000
 OK7  H7   CAD  CAC  124.43  3.000
 OK7  H7   CAD  CAE  123.32  3.000
 OK7  CAC  CAD  CAE  112.25  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
 OK7  CONST_01  CAB  CAC  CAD  CAE    0.00   0.0  0
 OK7  CONST_02  CAC  CAB  SAA  CAE    0.00   0.0  0
 OK7  CONST_03  CAC  CAD  CAE  SAA    0.00   0.0  0
 OK7  CONST_04  CAD  CAC  CAB  SAA    0.00   0.0  0
 OK7  CONST_05  CAD  CAE  SAA  CAB    0.00   0.0  0
 OK7  CONST_06  CAC  CAD  CAE  NAF  180.00   0.0  0
 OK7  CONST_07  CAB  SAA  CAE  NAF  180.00   0.0  0
 OK7  CONST_08  H6   CAC  CAD  CAE  180.00   0.0  0
 OK7  CONST_09  H5   CAB  SAA  CAE  180.00   0.0  0
 OK7  CONST_10  H7   CAD  CAE  SAA  180.00   0.0  0
 OK7  CONST_11  CAD  CAE  NAF  CAG  180.00   0.0  0
 OK7  CONST_12  SAA  CAE  NAF  CAG    0.00   0.0  0
 OK7  CONST_13  H4   NAF  CAE  SAA  180.00   0.0  0
 OK7  CONST_14  CAE  NAF  CAG  CAH  180.00   0.0  0
 OK7  CONST_15  CAE  NAF  CAG  OAI    0.00   0.0  0
 OK7  Var_01    H1   CAH  CAG  OAI  -62.16  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
 OK7  plan-1  NAF  0.020
 OK7  plan-1  CAE  0.020
 OK7  plan-1  SAA  0.020
 OK7  plan-1  CAB  0.020
 OK7  plan-1  CAC  0.020
 OK7  plan-1  CAD  0.020
 OK7  plan-1  H5   0.020
 OK7  plan-1  H6   0.020
 OK7  plan-1  H7   0.020
 OK7  plan-2  CAH  0.020
 OK7  plan-2  CAG  0.020
 OK7  plan-2  OAI  0.020
 OK7  plan-2  NAF  0.020
 OK7  plan-2  CAE  0.020
 OK7  plan-2  H4   0.020

