# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 09:44:23 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)COc1c(Br)csc1C(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
 512  512  '4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid'  ligand  19  14  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_512
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
 512  C1    C   CR15  0  -0.451   0.6817  -2.4677   0.3062
 512  C2    C   CR5   0  -0.092  -0.2191  -1.4740   0.0767
 512  S3    S   S2    0   0.311   2.2795  -1.8811   0.2898
 512  C4    C   CR5   0  -0.412   1.7559  -0.2733  -0.0295
 512  C5    C   CR5   0   0.454   0.3874  -0.2050  -0.1258
 512  C6    C   C     0   0.556   2.7115   0.8200  -0.2061
 512  O7    O   O     0  -0.424   2.4038   1.9702  -0.3990
 512  O8    O   O2    0  -0.454  -0.3253   0.8924  -0.4167
 512  C9    C   CH2   0  -0.266  -0.6129   1.7363   0.6806
 512  C10   C   C     0   0.503  -1.3153   2.9563   0.1423
 512  O13   O   O     0  -0.424  -1.5637   3.1504  -1.0159
 512  O14   O   OH1   0  -0.600   3.9605   0.3809  -0.1279
 512  O15   O   OH1   0  -0.590  -1.6193   3.7822   1.1313
 512  BR19  BR  BR    0   0.012  -2.0658  -1.7110   0.0045
 512  H1    H   HCR5  0   0.332   0.4826  -3.5130   0.4868
 512  H91   H   HCH2  0   0.280   0.2968   2.0474   1.2025
 512  H92   H   HCH2  0   0.281  -1.2609   1.2372   1.4096
 512  HO14  H   HOH1  0   0.495   4.5866   1.1112  -0.2465
 512  HO15  H   HOH1  0   0.490  -2.0724   4.5675   0.7883

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
 512  C1   C2    aromatic  1.361  0.020  1.361
 512  C1   S3    aromatic  1.702  0.020  1.702
 512  C1   H1    single    0.930  0.020  1.080
 512  C2   C5    aromatic  1.421  0.020  1.421
 512  C2   BR19  single    1.863  0.020  1.863
 512  S3   C4    aromatic  1.721  0.020  1.721
 512  C4   C5    aromatic  1.374  0.020  1.374
 512  C4   C6    single    1.463  0.020  1.463
 512  C5   O8    single    1.340  0.020  1.340
 512  C6   O7    double    1.206  0.020  1.206
 512  C6   O14   single    1.326  0.020  1.326
 512  O8   C9    single    1.414  0.020  1.414
 512  C9   C10   single    1.507  0.020  1.507
 512  C9   H91   single    0.970  0.020  1.090
 512  C9   H92   single    0.970  0.020  1.090
 512  C10  O13   double    1.200  0.020  1.200
 512  C10  O15   single    1.324  0.020  1.324
 512  O14  HO14  single    0.850  0.020  0.980
 512  O15  HO15  single    0.850  0.020  0.980

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
 512  H1    C1   S3   120.57  3.000
 512  H1    C1   C2   127.83  3.000
 512  S3    C1   C2   111.59  3.000
 512  BR19  C2   C5   122.08  3.000
 512  BR19  C2   C1   124.73  3.000
 512  C5    C2   C1   113.18  3.000
 512  C4    S3   C1    92.19  3.000
 512  C6    C4   C5   127.24  3.000
 512  C6    C4   S3   121.46  3.000
 512  C5    C4   S3   111.26  3.000
 512  O8    C5   C4   125.85  3.000
 512  O8    C5   C2   122.35  3.000
 512  C4    C5   C2   111.77  3.000
 512  O14   C6   O7   124.43  3.000
 512  O14   C6   C4   111.14  3.000
 512  O7    C6   C4   124.43  3.000
 512  C9    O8   C5   115.36  3.000
 512  H92   C9   H91  107.70  3.000
 512  H92   C9   C10  109.31  3.000
 512  H91   C9   C10  109.14  3.000
 512  H92   C9   O8   111.39  3.000
 512  H91   C9   O8   111.77  3.000
 512  C10   C9   O8   107.50  3.000
 512  O15   C10  O13  124.92  3.000
 512  O15   C10  C9   110.19  3.000
 512  O13   C10  C9   124.89  3.000
 512  HO14  O14  C6   110.59  3.000
 512  HO15  O15  C10  110.39  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
 512  CONST_01  C4    C5   C2   C1     0.00   0.0  0
 512  CONST_02  C5    C4   S3   C1     0.00   0.0  0
 512  CONST_03  C4    S3   C1   C2     0.00   0.0  0
 512  CONST_04  S3    C4   C5   C2     0.00   0.0  0
 512  CONST_05  C5    C2   C1   S3     0.00   0.0  0
 512  CONST_06  O8    C5   C2   C1   180.00   0.0  0
 512  CONST_07  C6    C4   S3   C1   180.00   0.0  0
 512  CONST_08  C6    C4   C5   C2   180.00   0.0  0
 512  CONST_09  BR19  C2   C1   S3   180.00   0.0  0
 512  CONST_10  O8    C5   C4   S3   180.00   0.0  0
 512  CONST_11  BR19  C2   C5   C4   180.00   0.0  0
 512  CONST_12  H1    C1   S3   C4   180.00   0.0  0
 512  CONST_13  HO14  O14  C6   C4   180.00   0.0  0
 512  CONST_14  HO15  O15  C10  C9   180.00   0.0  0
 512  Var_01    O7    C6   C4   S3  -178.11  30.0  2
 512  Var_02    C10   C9   O8   C5   175.53  30.0  3
 512  Var_03    O13   C10  C9   O8    -0.42  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
 512  plan-1  C1    0.020
 512  plan-1  C2    0.020
 512  plan-1  S3    0.020
 512  plan-1  C4    0.020
 512  plan-1  C5    0.020
 512  plan-1  C6    0.020
 512  plan-1  O8    0.020
 512  plan-1  BR19  0.020
 512  plan-1  H1    0.020
 512  plan-2  C4    0.020
 512  plan-2  C6    0.020
 512  plan-2  O7    0.020
 512  plan-2  O14   0.020
 512  plan-2  HO14  0.020
 512  plan-3  C9    0.020
 512  plan-3  C10   0.020
 512  plan-3  O13   0.020
 512  plan-3  O15   0.020
 512  plan-3  HO15  0.020

