# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 23:53:17 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nc(C)c2cc(sc12)C(O)=O
#
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
 0W1  0W1  '1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid'  ligand  20  13  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_0W1
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
 0W1  OAC  O  O      0  -0.586  -3.6026  -1.1708  -0.0779
 0W1  CAH  C  C      0   0.403  -2.9966  -0.0855  -0.0729
 0W1  OAD  O  OC    -1  -0.601  -3.4742   1.0668  -0.0830
 0W1  CAJ  C  CR5    0  -0.327  -1.4980  -0.1480  -0.0515
 0W1  CAE  C  CR15   0  -0.278  -0.6632  -1.2181  -0.0315
 0W1  SAG  S  S2     0   0.201  -0.6533   1.3962  -0.0455
 0W1  CAL  C  CR55   0   0.169   0.8457   0.5558  -0.0209
 0W1  CAK  C  CR55   0  -0.035   0.7078  -0.8236  -0.0107
 0W1  CAI  C  CR5    0   0.193   2.0398  -1.3029   0.0105
 0W1  CAA  C  CH3    0  -0.739   2.5147  -2.7132   0.0218
 0W1  NAF  N  N      0  -0.293   2.8821  -0.2875   0.0121
 0W1  NAM  N  NR5    0  -0.356   2.1533   0.8443  -0.0183
 0W1  CAB  C  CH3    0  -0.523   2.7860   2.1349   0.0648
 0W1  H2   H  HCR5   0   0.255  -1.0205  -2.2384  -0.0306
 0W1  H3   H  HCH3   0   0.246   2.1595  -3.2553  -0.8558
 0W1  H4   H  HCH3   0   0.248   3.6024  -2.7586   0.0310
 0W1  H5   H  HCH3   0   0.247   2.1453  -3.2458   0.8994
 0W1  H6   H  HCH3   0   0.256   2.9314   2.4423   1.1007
 0W1  H7   H  HCH3   0   0.265   3.7507   2.0905  -0.4331
 0W1  H8   H  HCH3   0   0.255   2.1691   2.8755  -0.4397

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
 0W1  CAA  CAI  single    1.488  0.020  1.488
 0W1  OAC  CAH  deloc     1.243  0.020  1.243
 0W1  CAI  CAK  aromatic  1.416  0.020  1.416
 0W1  CAI  NAF  aromatic  1.319  0.020  1.319
 0W1  CAE  CAK  aromatic  1.427  0.020  1.427
 0W1  CAE  CAJ  aromatic  1.357  0.020  1.357
 0W1  CAK  CAL  aromatic  1.386  0.020  1.386
 0W1  CAH  CAJ  single    1.500  0.020  1.500
 0W1  CAH  OAD  deloc     1.247  0.020  1.247
 0W1  NAF  NAM  aromatic  1.347  0.020  1.347
 0W1  CAJ  SAG  aromatic  1.760  0.020  1.760
 0W1  CAL  NAM  aromatic  1.339  0.020  1.339
 0W1  CAL  SAG  aromatic  1.719  0.020  1.719
 0W1  NAM  CAB  single    1.440  0.020  1.440
 0W1  CAE  H2   single    0.930  0.020  1.080
 0W1  CAA  H3   single    0.970  0.020  1.090
 0W1  CAA  H4   single    0.970  0.020  1.090
 0W1  CAA  H5   single    0.970  0.020  1.090
 0W1  CAB  H6   single    0.970  0.020  1.090
 0W1  CAB  H7   single    0.970  0.020  1.090
 0W1  CAB  H8   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
 0W1  CAJ  CAH  OAD  114.90  3.000
 0W1  OAD  CAH  OAC  128.31  3.000
 0W1  CAJ  CAH  OAC  116.79  3.000
 0W1  SAG  CAJ  CAE  113.35  3.000
 0W1  SAG  CAJ  CAH  116.29  3.000
 0W1  CAE  CAJ  CAH  130.35  3.000
 0W1  H2   CAE  CAK  125.35  3.000
 0W1  H2   CAE  CAJ  122.74  3.000
 0W1  CAK  CAE  CAJ  111.91  3.000
 0W1  CAL  SAG  CAJ   89.41  3.000
 0W1  NAM  CAL  CAK  108.15  3.000
 0W1  NAM  CAL  SAG  138.27  3.000
 0W1  CAK  CAL  SAG  113.57  3.000
 0W1  CAI  CAK  CAL  104.09  3.000
 0W1  CAL  CAK  CAE  111.75  3.000
 0W1  CAI  CAK  CAE  144.16  3.000
 0W1  NAF  CAI  CAA  121.71  3.000
 0W1  NAF  CAI  CAK  109.88  3.000
 0W1  CAA  CAI  CAK  128.40  3.000
 0W1  H5   CAA  H4   108.13  3.000
 0W1  H5   CAA  H3   107.11  3.000
 0W1  H4   CAA  H3   108.14  3.000
 0W1  H5   CAA  CAI  111.15  3.000
 0W1  H4   CAA  CAI  111.00  3.000
 0W1  H3   CAA  CAI  111.15  3.000
 0W1  NAM  NAF  CAI  107.54  3.000
 0W1  CAB  NAM  NAF  120.95  3.000
 0W1  CAB  NAM  CAL  128.49  3.000
 0W1  NAF  NAM  CAL  110.33  3.000
 0W1  H8   CAB  H7   108.59  3.000
 0W1  H8   CAB  H6   108.92  3.000
 0W1  H7   CAB  H6   109.18  3.000
 0W1  H8   CAB  NAM  109.53  3.000
 0W1  H7   CAB  NAM  109.10  3.000
 0W1  H6   CAB  NAM  111.48  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
 0W1  CONST_01  CAI  CAK  CAE  CAJ  180.00   0.0  0
 0W1  CONST_02  CAL  CAK  CAE  CAJ    0.00   0.0  0
 0W1  CONST_03  CAK  CAL  SAG  CAJ    0.00   0.0  0
 0W1  CONST_04  NAM  CAL  SAG  CAJ  180.00   0.0  0
 0W1  CONST_05  NAF  CAI  CAK  CAE  180.00   0.0  0
 0W1  CONST_06  NAM  CAL  CAK  CAE  180.00   0.0  0
 0W1  CONST_07  SAG  CAL  CAK  CAE    0.00   0.0  0
 0W1  CONST_08  CAL  SAG  CAJ  CAE    0.00   0.0  0
 0W1  CONST_09  CAK  CAE  CAJ  SAG    0.00   0.0  0
 0W1  CONST_10  CAI  CAK  CAL  SAG  180.00   0.0  0
 0W1  CONST_11  NAF  NAM  CAL  SAG  180.00   0.0  0
 0W1  CONST_12  NAF  CAI  CAK  CAL    0.00   0.0  0
 0W1  CONST_13  CAI  NAF  NAM  CAL    0.00   0.0  0
 0W1  CONST_14  NAM  NAF  CAI  CAK    0.00   0.0  0
 0W1  CONST_15  NAF  NAM  CAL  CAK    0.00   0.0  0
 0W1  CONST_16  NAM  CAL  CAK  CAI    0.00   0.0  0
 0W1  CONST_17  CAK  CAE  CAJ  CAH  180.00   0.0  0
 0W1  CONST_18  CAL  SAG  CAJ  CAH  180.00   0.0  0
 0W1  CONST_19  CAA  CAI  CAK  CAE    0.00   0.0  0
 0W1  CONST_20  CAB  NAM  CAL  SAG    0.00   0.0  0
 0W1  CONST_21  CAA  CAI  CAK  CAL  180.00   0.0  0
 0W1  CONST_22  CAB  NAM  CAL  CAK  180.00   0.0  0
 0W1  CONST_23  CAB  NAM  NAF  CAI  180.00   0.0  0
 0W1  CONST_24  NAM  NAF  CAI  CAA  180.00   0.0  0
 0W1  CONST_25  H2   CAE  CAJ  SAG  180.00   0.0  0
 0W1  Var_01    CAE  CAJ  CAH  OAC   -0.25  30.0  2
 0W1  Var_02    H6   CAB  NAM  CAL   87.23  30.0  2
 0W1  Var_03    H3   CAA  CAI  CAK   59.19  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
 0W1  plan-1  CAH  0.020
 0W1  plan-1  CAJ  0.020
 0W1  plan-1  CAE  0.020
 0W1  plan-1  SAG  0.020
 0W1  plan-1  CAL  0.020
 0W1  plan-1  CAK  0.020
 0W1  plan-1  CAI  0.020
 0W1  plan-1  CAA  0.020
 0W1  plan-1  NAF  0.020
 0W1  plan-1  NAM  0.020
 0W1  plan-1  CAB  0.020
 0W1  plan-1  H2   0.020
 0W1  plan-2  OAC  0.020
 0W1  plan-2  CAH  0.020
 0W1  plan-2  OAD  0.020
 0W1  plan-2  CAJ  0.020

