# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 07:17:26 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  17  14  .  2021-08-04  2021-08-04  
;
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  -0.474   0.6055  -2.4580   0.2818
 512  C2    C   CR5    0  -0.103  -0.2485  -1.4380   0.0069
 512  S3    S   S2     0   0.227   2.2197  -1.8941   0.3221
 512  C4    C   CR5    0  -0.423   1.7535  -0.2758  -0.0349
 512  C5    C   CR5    0   0.407   0.3957  -0.1772  -0.1894
 512  C6    C   C      0   0.426   2.8600   0.7384  -0.1491
 512  O7    O   O      0  -0.571   2.5418   1.9121  -0.3984
 512  O8    O   O2     0  -0.459  -0.3026   0.9249  -0.5070
 512  C9    C   CH2    0  -0.291  -0.5645   1.7966   0.5903
 512  C10   C   C      0   0.368  -1.4305   2.9844   0.1530
 512  O13   O   O      0  -0.596  -1.7553   3.0709  -1.0404
 512  O14   O   OC    -1  -0.598   4.0030   0.2705   0.0221
 512  O15   O   OC    -1  -0.627  -1.7192   3.7638   1.0836
 512  BR19  BR  BR     0  -0.034  -2.1059  -1.6285  -0.1318
 512  H1    H   HCR5   0   0.308   0.3659  -3.4944   0.4629
 512  H91   H   HCH2   0   0.228   0.3786   2.1678   1.0013
 512  H92   H   HCH2   0   0.213  -1.0803   1.2505   1.3897

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  1.358  0.020  1.358
 512  C1   S3    aromatic  1.710  0.020  1.710
 512  C1   H1    single    0.930  0.020  1.080
 512  C2   C5    aromatic  1.429  0.020  1.429
 512  C2   BR19  single    1.872  0.020  1.872
 512  S3   C4    aromatic  1.722  0.020  1.722
 512  C4   C5    aromatic  1.370  0.020  1.370
 512  C4   C6    single    1.505  0.020  1.505
 512  C5   O8    single    1.343  0.020  1.343
 512  C6   O7    deloc     1.241  0.020  1.241
 512  C6   O14   deloc     1.247  0.020  1.247
 512  O8   C9    single    1.426  0.020  1.426
 512  C9   C10   single    1.534  0.020  1.534
 512  C9   H91   single    0.970  0.020  1.090
 512  C9   H92   single    0.970  0.020  1.090
 512  C10  O13   deloc     1.240  0.020  1.240
 512  C10  O15   deloc     1.248  0.020  1.248

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   121.48  3.000
 512  H1    C1   C2   127.99  3.000
 512  S3    C1   C2   110.52  3.000
 512  BR19  C2   C5   121.78  3.000
 512  BR19  C2   C1   124.21  3.000
 512  C5    C2   C1   114.00  3.000
 512  C4    S3   C1    92.83  3.000
 512  C6    C4   C5   132.17  3.000
 512  C6    C4   S3   116.75  3.000
 512  C5    C4   S3   111.07  3.000
 512  O8    C5   C4   126.95  3.000
 512  O8    C5   C2   121.47  3.000
 512  C4    C5   C2   111.57  3.000
 512  O14   C6   O7   128.13  3.000
 512  O14   C6   C4   114.24  3.000
 512  O7    C6   C4   117.63  3.000
 512  C9    O8   C5   114.54  3.000
 512  H92   C9   H91  107.50  3.000
 512  H92   C9   C10  109.14  3.000
 512  H91   C9   C10  109.34  3.000
 512  H92   C9   O8   110.05  3.000
 512  H91   C9   O8   109.78  3.000
 512  C10   C9   O8   110.96  3.000
 512  O15   C10  O13  127.86  3.000
 512  O15   C10  C9   113.69  3.000
 512  O13   C10  C9   118.45  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  Var_01    O7    C6   C4  S3  -179.59  30.0  2
 512  Var_02    C10   C9   O8  C5  -176.82  30.0  3
 512  Var_03    O13   C10  C9  O8    -1.92  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-3  C9    0.020
 512  plan-3  C10   0.020
 512  plan-3  O13   0.020
 512  plan-3  O15   0.020

