# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 02:22:04 2020
#   Inital geometry file: a 36 line input string
#   Ligand name: thiophene-2-carbaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=Cc1sccc1
#
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
 LW1  LW1  'thiophene-2-carbaldehyde '  ligand  11  7  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LW1
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
 LW1  C2  C  C1    0   0.125   1.8535   0.5512   0.0273
 LW1  C3  C  CR5   0  -0.289   0.4977   0.0262   0.0335
 LW1  C4  C  CR15  0  -0.180   0.1079  -1.2901   0.0053
 LW1  C5  C  CR15  0  -0.170  -1.2934  -1.4409   0.0200
 LW1  C6  C  CR15  0  -0.446  -1.9455  -0.2380   0.0589
 LW1  O1  O  O     0  -0.387   2.8412  -0.1491  -0.0057
 LW1  S7  S  S2    0   0.271  -0.8676   1.0777   0.0779
 LW1  H1  H  H     0   0.201   1.9346   1.6506   0.0542
 LW1  H2  H  HCR5  0   0.284   0.8078  -2.1129  -0.0243
 LW1  H3  H  HCR5  0   0.280  -1.8029  -2.3930   0.0028
 LW1  H4  H  HCR5  0   0.313  -3.0109  -0.0663   0.0771

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
 LW1  O1  C2  double    1.211  0.020  1.211
 LW1  C2  C3  single    1.454  0.020  1.454
 LW1  C3  C4  aromatic  1.373  0.020  1.373
 LW1  C3  S7  aromatic  1.724  0.020  1.724
 LW1  C4  C5  aromatic  1.409  0.020  1.409
 LW1  S7  C6  aromatic  1.701  0.020  1.701
 LW1  C5  C6  aromatic  1.369  0.020  1.369
 LW1  C2  H1  single    0.930  0.020  1.080
 LW1  C4  H2  single    0.930  0.020  1.080
 LW1  C5  H3  single    0.930  0.020  1.080
 LW1  C6  H4  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
 LW1  H1  C2  O1  121.14  3.000
 LW1  H1  C2  C3  115.38  3.000
 LW1  O1  C2  C3  123.49  3.000
 LW1  S7  C3  C4  111.13  3.000
 LW1  S7  C3  C2  121.23  3.000
 LW1  C4  C3  C2  127.65  3.000
 LW1  H2  C4  C5  124.25  3.000
 LW1  H2  C4  C3  123.14  3.000
 LW1  C5  C4  C3  112.62  3.000
 LW1  H3  C5  C6  123.39  3.000
 LW1  H3  C5  C4  124.28  3.000
 LW1  C6  C5  C4  112.33  3.000
 LW1  H4  C6  S7  120.15  3.000
 LW1  H4  C6  C5  127.63  3.000
 LW1  S7  C6  C5  112.22  3.000
 LW1  C6  S7  C3   91.71  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
 LW1  CONST_01  C6  C5  C4  C3    0.00   0.0  0
 LW1  CONST_02  C5  C6  S7  C3    0.00   0.0  0
 LW1  CONST_03  C6  S7  C3  C4    0.00   0.0  0
 LW1  CONST_04  S7  C6  C5  C4    0.00   0.0  0
 LW1  CONST_05  S7  C3  C4  C5    0.00   0.0  0
 LW1  CONST_06  C5  C4  C3  C2  180.00   0.0  0
 LW1  CONST_07  C6  S7  C3  C2  180.00   0.0  0
 LW1  CONST_08  H3  C5  C4  C3  180.00   0.0  0
 LW1  CONST_09  H4  C6  S7  C3  180.00   0.0  0
 LW1  CONST_10  H2  C4  C5  C6  180.00   0.0  0
 LW1  Var_01    O1  C2  C3  C4    0.04  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
 LW1  plan-1  C2  0.020
 LW1  plan-1  C3  0.020
 LW1  plan-1  C4  0.020
 LW1  plan-1  C5  0.020
 LW1  plan-1  C6  0.020
 LW1  plan-1  S7  0.020
 LW1  plan-1  H2  0.020
 LW1  plan-1  H3  0.020
 LW1  plan-1  H4  0.020
 LW1  plan-2  C2  0.020
 LW1  plan-2  C3  0.020
 LW1  plan-2  O1  0.020
 LW1  plan-2  H1  0.020

