# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 22:43:53 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: methyl 3-azanyl-5-thiophen-2-yl-thiophene-2-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1sc(cc1N)c2sccc2
#
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
 A6W  A6W  'methyl 3-azanyl-5-thiophen-2-yl-thiophene-2-carboxylate'  ligand  24  15  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A6W
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
 A6W  C10  C  CR15  0  -0.461  -4.5860   0.4400  -0.2109
 A6W  C9   C  CR15  0  -0.167  -4.0065   1.6330   0.1003
 A6W  C8   C  CR15  0  -0.239  -2.5967   1.5423   0.2035
 A6W  C7   C  CR5   0  -0.189  -2.1245   0.2777  -0.0324
 A6W  C4   C  CR5   0   0.439   1.1017  -1.5975   0.0904
 A6W  C5   C  CR15  0  -0.293  -0.3194  -1.4820   0.0754
 A6W  C6   C  CR5   0  -0.133  -0.7574  -0.1908  -0.0057
 A6W  C3   C  CR5   0  -0.455   1.7117  -0.3509   0.0185
 A6W  C2   C  C     0   0.605   3.1251  -0.0896  -0.0009
 A6W  O1   O  O2    0  -0.474   3.3900   1.2143  -0.0723
 A6W  O2   O  O     0  -0.480   3.9882  -0.9465   0.0391
 A6W  S1   S  S2    0   0.236   0.5447   0.9335  -0.0739
 A6W  S2   S  S2    0   0.234  -3.4242  -0.8025  -0.3890
 A6W  H1   H  HCR5  0   0.304  -5.6345   0.2240  -0.3461
 A6W  H2   H  HCR5  0   0.275  -4.5644   2.5444   0.2579
 A6W  H3   H  HCR5  0   0.272  -1.9607   2.3790   0.4591
 A6W  H4   H  HCR5  0   0.279  -0.9782  -2.3374   0.1466
 A6W  H5   H  HCH3  0   0.237   5.2825   1.2948   0.8069
 A6W  H6   H  HCH3  0   0.237   5.2774   1.2108  -0.9679
 A6W  H7   H  HCH3  0   0.251   4.7552   2.6950  -0.1474
 A6W  H8   H  HNH2  0   0.397   2.7230  -2.8238   0.0520
 A6W  H9   H  HNH2  0   0.398   1.2166  -3.6242   0.0131
 A6W  N1   N  NH2   0  -0.857   1.7314  -2.7845   0.2144
 A6W  C1   C  CH3   0  -0.418   4.7594   1.6101  -0.0958

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
 A6W  C10  S2  aromatic  1.710  0.020  1.710
 A6W  C10  C9  aromatic  1.362  0.020  1.362
 A6W  S2   C7  aromatic  1.727  0.020  1.727
 A6W  C9   C8  aromatic  1.416  0.020  1.416
 A6W  C7   C8  aromatic  1.370  0.020  1.370
 A6W  C7   C6  single    1.445  0.020  1.445
 A6W  C5   C6  aromatic  1.366  0.020  1.366
 A6W  C5   C4  aromatic  1.426  0.020  1.426
 A6W  C6   S1  aromatic  1.722  0.020  1.722
 A6W  N1   C4  single    1.349  0.020  1.349
 A6W  C4   C3  aromatic  1.390  0.020  1.390
 A6W  S1   C3  aromatic  1.738  0.020  1.738
 A6W  C3   C2  single    1.437  0.020  1.437
 A6W  O1   C2  single    1.332  0.020  1.332
 A6W  O1   C1  single    1.426  0.020  1.426
 A6W  C2   O2  double    1.217  0.020  1.217
 A6W  C10  H1  single    0.930  0.020  1.080
 A6W  C9   H2  single    0.930  0.020  1.080
 A6W  C8   H3  single    0.930  0.020  1.080
 A6W  C5   H4  single    0.930  0.020  1.080
 A6W  C1   H5  single    0.970  0.020  1.090
 A6W  C1   H6  single    0.970  0.020  1.090
 A6W  C1   H7  single    0.970  0.020  1.090
 A6W  N1   H8  single    0.890  0.020  1.040
 A6W  N1   H9  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
 A6W  H1  C10  S2   120.11  3.000
 A6W  H1  C10  C9   128.12  3.000
 A6W  S2  C10  C9   111.78  3.000
 A6W  H2  C9   C8   123.88  3.000
 A6W  H2  C9   C10  123.54  3.000
 A6W  C8  C9   C10  112.58  3.000
 A6W  H3  C8   C7   123.50  3.000
 A6W  H3  C8   C9   123.57  3.000
 A6W  C7  C8   C9   112.93  3.000
 A6W  S2  C7   C6   120.85  3.000
 A6W  C6  C7   C8   128.46  3.000
 A6W  S2  C7   C8   110.69  3.000
 A6W  N1  C4   C3   126.08  3.000
 A6W  C3  C4   C5   111.36  3.000
 A6W  N1  C4   C5   122.50  3.000
 A6W  H4  C5   C6   123.78  3.000
 A6W  H4  C5   C4   122.82  3.000
 A6W  C6  C5   C4   113.38  3.000
 A6W  S1  C6   C5   112.16  3.000
 A6W  S1  C6   C7   120.19  3.000
 A6W  C5  C6   C7   127.65  3.000
 A6W  S1  C3   C2   121.68  3.000
 A6W  C2  C3   C4   126.54  3.000
 A6W  S1  C3   C4   111.77  3.000
 A6W  O2  C2   O1   123.35  3.000
 A6W  O2  C2   C3   124.68  3.000
 A6W  O1  C2   C3   111.97  3.000
 A6W  C1  O1   C2   117.62  3.000
 A6W  C3  S1   C6    91.33  3.000
 A6W  C7  S2   C10   92.03  3.000
 A6W  H9  N1   H8   116.10  3.000
 A6W  H9  N1   C4   118.51  3.000
 A6W  H8  N1   C4   118.67  3.000
 A6W  H7  C1   H6   109.25  3.000
 A6W  H7  C1   H5   109.28  3.000
 A6W  H6  C1   H5   109.19  3.000
 A6W  H7  C1   O1   105.93  3.000
 A6W  H6  C1   O1   111.59  3.000
 A6W  H5  C1   O1   111.53  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
 A6W  CONST_01  C8  C7   S2   C10     0.00   0.0  0
 A6W  CONST_02  C6  C7   S2   C10   180.00   0.0  0
 A6W  CONST_03  C7  C8   C9   C10     0.00   0.0  0
 A6W  CONST_04  C7  S2   C10  C9      0.00   0.0  0
 A6W  CONST_05  S2  C7   C8   C9      0.00   0.0  0
 A6W  CONST_06  C6  C7   C8   C9    180.00   0.0  0
 A6W  CONST_07  S2  C10  C9   C8      0.00   0.0  0
 A6W  CONST_10  C4  C5   C6   C7    180.00   0.0  0
 A6W  CONST_11  C3  S1   C6   C7    180.00   0.0  0
 A6W  CONST_12  S1  C6   C5   C4      0.00   0.0  0
 A6W  CONST_13  C6  S1   C3   C4      0.00   0.0  0
 A6W  CONST_15  C3  S1   C6   C5      0.00   0.0  0
 A6W  CONST_16  S1  C3   C4   C5      0.00   0.0  0
 A6W  CONST_17  C3  C4   C5   C6      0.00   0.0  0
 A6W  CONST_19  C2  C3   C4   C5    180.00   0.0  0
 A6W  CONST_20  N1  C4   C5   C6    180.00   0.0  0
 A6W  CONST_21  C2  C3   S1   C6    180.00   0.0  0
 A6W  CONST_22  N1  C4   C3   S1    180.00   0.0  0
 A6W  CONST_23  H3  C8   C9   C10   180.00   0.0  0
 A6W  CONST_24  H1  C10  C9   C8    180.00   0.0  0
 A6W  CONST_25  H2  C9   C8   C7    180.00   0.0  0
 A6W  CONST_26  H4  C5   C6   C7      0.00   0.0  0
 A6W  CONST_27  H8  N1   C4   C5    180.00   0.0  0
 A6W  Var_01    O1  C2   C3   C4   -179.89  30.0  2
 A6W  Var_02    H5  C1   O1   C2    -60.79  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
 A6W  plan-1  C10  0.020
 A6W  plan-1  C9   0.020
 A6W  plan-1  C8   0.020
 A6W  plan-1  C7   0.020
 A6W  plan-1  C6   0.020
 A6W  plan-1  S2   0.020
 A6W  plan-1  H1   0.020
 A6W  plan-1  H2   0.020
 A6W  plan-1  H3   0.020
 A6W  plan-2  C7   0.020
 A6W  plan-2  C4   0.020
 A6W  plan-2  C5   0.020
 A6W  plan-2  C6   0.020
 A6W  plan-2  C3   0.020
 A6W  plan-2  C2   0.020
 A6W  plan-2  S1   0.020
 A6W  plan-2  H4   0.020
 A6W  plan-2  N1   0.020
 A6W  plan-3  C4   0.020
 A6W  plan-3  H8   0.020
 A6W  plan-3  H9   0.020
 A6W  plan-3  N1   0.020
 A6W  plan-4  C3   0.020
 A6W  plan-4  C2   0.020
 A6W  plan-4  O1   0.020
 A6W  plan-4  O2   0.020

