# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 20:57:28 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 3-(carboxymethoxy)thieno[2,3-b]pyridine-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)COc1c(sc2ncccc12)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
 982  982  '3-(carboxymethoxy)thieno[2,3-b]pyridine-2-carboxylic acid'  ligand  22  17  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_982
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
 982  C1    C  CR16   0  -0.190  -1.4081   2.1369   0.3915
 982  C2    C  CR16   0  -0.326  -2.6948   2.6211   0.2625
 982  C3    C  CR16   0  -0.086  -3.7381   1.7329  -0.0177
 982  N1    N  N      0  -0.413  -3.5748   0.4279  -0.1724
 982  C5    C  CR56   0  -0.043  -2.3360  -0.0245  -0.0492
 982  C6    C  CR56   0   0.046  -1.2102   0.7667   0.2272
 982  S10   S  S2     0   0.182  -1.9056  -1.6963  -0.2154
 982  C11   C  CR5    0  -0.434  -0.2250  -1.3398   0.0816
 982  C12   C  CR5    0   0.369  -0.0062  -0.0149   0.3047
 982  C13   C  C      0   0.427   0.7012  -2.5275   0.0710
 982  O14   O  O      0  -0.567   1.9093  -2.3198   0.2649
 982  O15   O  O2     0  -0.467   1.1687   0.5770   0.5922
 982  C16   C  CH2    0  -0.294   1.9994   0.8262  -0.5387
 982  C17   C  C      0   0.368   3.2623   1.5965  -0.1342
 982  O20   O  O      0  -0.597   3.4339   1.8637   1.0644
 982  O21   O  OC    -1  -0.596   0.1290  -3.6166  -0.1344
 982  O22   O  OC    -1  -0.627   4.0084   1.8733  -1.0951
 982  HC1   H  HCR6   0   0.270  -0.5790   2.7978   0.6112
 982  HC2   H  HCR6   0   0.271  -2.9075   3.6749   0.3762
 982  HC3   H  HCR6   0   0.265  -4.7508   2.1057  -0.1191
 982  H161  H  HCH2   0   0.213   1.4486   1.4074  -1.2886
 982  H162  H  HCH2   0   0.229   2.2884  -0.1209  -1.0028

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
 982  C1   C2    aromatic  1.381  0.020  1.381
 982  C1   C6    aromatic  1.394  0.020  1.394
 982  C1   HC1   single    0.930  0.020  1.080
 982  C2   C3    aromatic  1.399  0.020  1.399
 982  C2   HC2   single    0.930  0.020  1.080
 982  C3   N1    aromatic  1.324  0.020  1.324
 982  C3   HC3   single    0.930  0.020  1.080
 982  N1   C5    aromatic  1.325  0.020  1.325
 982  C5   C6    aromatic  1.404  0.020  1.404
 982  C5   S10   aromatic  1.734  0.020  1.734
 982  C6   C12   aromatic  1.437  0.020  1.437
 982  S10  C11   aromatic  1.744  0.020  1.744
 982  C11  C12   aromatic  1.361  0.020  1.361
 982  C11  C13   single    1.506  0.020  1.506
 982  C12  O15   single    1.347  0.020  1.347
 982  C13  O14   deloc     1.241  0.020  1.241
 982  C13  O21   deloc     1.247  0.020  1.247
 982  O15  C16   single    1.425  0.020  1.425
 982  C16  C17   single    1.534  0.020  1.534
 982  C16  H161  single    0.970  0.020  1.090
 982  C16  H162  single    0.970  0.020  1.090
 982  C17  O20   deloc     1.240  0.020  1.240
 982  C17  O22   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
 982  HC1   C1   C6    121.00  3.000
 982  HC1   C1   C2    121.23  3.000
 982  C6    C1   C2    117.77  3.000
 982  HC2   C2   C3    119.56  3.000
 982  HC2   C2   C1    121.02  3.000
 982  C3    C2   C1    119.42  3.000
 982  HC3   C3   N1    116.31  3.000
 982  HC3   C3   C2    119.82  3.000
 982  N1    C3   C2    123.87  3.000
 982  C5    N1   C3    116.17  3.000
 982  S10   C5   C6    111.30  3.000
 982  S10   C5   N1    123.54  3.000
 982  C6    C5   N1    125.16  3.000
 982  C12   C6   C5    112.08  3.000
 982  C12   C6   C1    130.31  3.000
 982  C5    C6   C1    117.61  3.000
 982  C11   S10  C5     91.48  3.000
 982  C13   C11  C12   132.05  3.000
 982  C13   C11  S10   115.49  3.000
 982  C12   C11  S10   112.45  3.000
 982  O15   C12  C11   127.08  3.000
 982  O15   C12  C6    120.22  3.000
 982  C11   C12  C6    112.69  3.000
 982  O21   C13  O14   128.20  3.000
 982  O21   C13  C11   114.05  3.000
 982  O14   C13  C11   117.75  3.000
 982  C16   O15  C12   114.58  3.000
 982  H162  C16  H161  107.54  3.000
 982  H162  C16  C17   109.23  3.000
 982  H161  C16  C17   109.13  3.000
 982  H162  C16  O15   109.84  3.000
 982  H161  C16  O15   110.02  3.000
 982  C17   C16  O15   111.01  3.000
 982  O22   C17  O20   127.87  3.000
 982  O22   C17  C16   113.63  3.000
 982  O20   C17  C16   118.50  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
 982  CONST_01  N1   C3   C2   C1     0.00   0.0  0
 982  CONST_02  N1   C5   C6   C1     0.00   0.0  0
 982  CONST_03  S10  C5   C6   C1   180.00   0.0  0
 982  CONST_04  C11  C12  C6   C1   180.00   0.0  0
 982  CONST_05  C5   C6   C1   C2     0.00   0.0  0
 982  CONST_06  C12  C6   C1   C2   180.00   0.0  0
 982  CONST_07  C5   N1   C3   C2     0.00   0.0  0
 982  CONST_08  C6   C1   C2   C3     0.00   0.0  0
 982  CONST_09  C6   C5   N1   C3     0.00   0.0  0
 982  CONST_10  S10  C5   N1   C3   180.00   0.0  0
 982  CONST_11  C12  C6   C5   N1   180.00   0.0  0
 982  CONST_12  C11  S10  C5   N1   180.00   0.0  0
 982  CONST_13  C11  C12  C6   C5     0.00   0.0  0
 982  CONST_14  C12  C11  S10  C5     0.00   0.0  0
 982  CONST_15  C11  S10  C5   C6     0.00   0.0  0
 982  CONST_16  S10  C11  C12  C6     0.00   0.0  0
 982  CONST_17  C12  C6   C5   S10    0.00   0.0  0
 982  CONST_18  O15  C12  C6   C1     0.00   0.0  0
 982  CONST_19  O15  C12  C6   C5   180.00   0.0  0
 982  CONST_20  C13  C11  S10  C5   180.00   0.0  0
 982  CONST_21  C13  C11  C12  C6   180.00   0.0  0
 982  CONST_22  O15  C12  C11  S10  180.00   0.0  0
 982  CONST_23  HC3  C3   C2   C1   180.00   0.0  0
 982  CONST_24  HC1  C1   C2   C3   180.00   0.0  0
 982  CONST_25  HC2  C2   C3   N1   180.00   0.0  0
 982  Var_01    O14  C13  C11  S10  179.30  30.0  2
 982  Var_02    C17  C16  O15  C12  175.61  30.0  3
 982  Var_03    O20  C17  C16  O15    2.19  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
 982  plan-1  C1   0.020
 982  plan-1  C2   0.020
 982  plan-1  C3   0.020
 982  plan-1  N1   0.020
 982  plan-1  C5   0.020
 982  plan-1  C6   0.020
 982  plan-1  S10  0.020
 982  plan-1  C11  0.020
 982  plan-1  C12  0.020
 982  plan-1  C13  0.020
 982  plan-1  O15  0.020
 982  plan-1  HC1  0.020
 982  plan-1  HC2  0.020
 982  plan-1  HC3  0.020
 982  plan-2  C11  0.020
 982  plan-2  C13  0.020
 982  plan-2  O14  0.020
 982  plan-2  O21  0.020
 982  plan-3  C16  0.020
 982  plan-3  C17  0.020
 982  plan-3  O20  0.020
 982  plan-3  O22  0.020

