# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 18:09:56 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  24  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  -0.173  -1.4132   2.1256   0.3417
 982  C2    C  CR16  0  -0.321  -2.7097   2.5770   0.2267
 982  C3    C  CR16  0  -0.068  -3.7393   1.6602  -0.0224
 982  N1    N  N     0  -0.407  -3.5534   0.3578  -0.1578
 982  C5    C  CR56  0  -0.027  -2.3044  -0.0638  -0.0460
 982  C6    C  CR56  0   0.059  -1.1929   0.7545   0.1962
 982  S10   S  S2    0   0.258  -1.8629  -1.7334  -0.1880
 982  C11   C  CR5   0  -0.423  -0.1872  -1.3385   0.0736
 982  C12   C  CR5   0   0.417   0.0178  -0.0027   0.2642
 982  C13   C  C     0   0.555   0.8276  -2.3948   0.1042
 982  O14   O  O     0  -0.423   2.0087  -2.2043   0.2584
 982  O15   O  O2    0  -0.461   1.1979   0.5829   0.5285
 982  C16   C  CH2   0  -0.268   1.9919   0.8784  -0.6034
 982  C17   C  C     0   0.503   3.3008   1.4373  -0.1070
 982  O20   O  O     0  -0.424   3.5907   1.5827   1.0487
 982  O21   O  OH1   0  -0.599   0.2757  -3.5895  -0.0582
 982  O22   O  OH1   0  -0.590   4.0835   1.7437  -1.1297
 982  HC1   H  HCR6  0   0.282  -0.5953   2.8071   0.5367
 982  HC2   H  HCR6  0   0.284  -2.9443   3.6269   0.3280
 982  HC3   H  HCR6  0   0.279  -4.7604   2.0110  -0.1130
 982  H161  H  HCH2  0   0.281   1.5038   1.6162  -1.2498
 982  H162  H  HCH2  0   0.281   2.1880  -0.0124  -1.2072
 982  H21   H  HOH1  0   0.495   0.9515  -4.2840  -0.0369
 982  H22   H  HOH1  0   0.490   4.9257   2.1061  -0.8149

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  1.378  0.020  1.378
 982  C1   C6    aromatic  1.396  0.020  1.396
 982  C1   HC1   single    0.930  0.020  1.080
 982  C2   C3    aromatic  1.401  0.020  1.401
 982  C2   HC2   single    0.930  0.020  1.080
 982  C3   N1    aromatic  1.323  0.020  1.323
 982  C3   HC3   single    0.930  0.020  1.080
 982  N1   C5    aromatic  1.323  0.020  1.323
 982  C5   C6    aromatic  1.401  0.020  1.401
 982  C5   S10   aromatic  1.733  0.020  1.733
 982  C6   C12   aromatic  1.430  0.020  1.430
 982  S10  C11   aromatic  1.741  0.020  1.741
 982  C11  C12   aromatic  1.365  0.020  1.365
 982  C11  C13   single    1.465  0.020  1.465
 982  C12  O15   single    1.344  0.020  1.344
 982  C13  O14   double    1.206  0.020  1.206
 982  C13  O21   single    1.326  0.020  1.326
 982  O15  C16   single    1.414  0.020  1.414
 982  C16  C17   single    1.507  0.020  1.507
 982  C16  H161  single    0.970  0.020  1.090
 982  C16  H162  single    0.970  0.020  1.090
 982  C17  O20   double    1.200  0.020  1.200
 982  C17  O22   single    1.324  0.020  1.324
 982  O21  H21   single    0.850  0.020  0.980
 982  O22  H22   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
 982  HC1   C1   C6    121.19  3.000
 982  HC1   C1   C2    121.32  3.000
 982  C6    C1   C2    117.49  3.000
 982  HC2   C2   C3    119.53  3.000
 982  HC2   C2   C1    120.99  3.000
 982  C3    C2   C1    119.48  3.000
 982  HC3   C3   N1    116.28  3.000
 982  HC3   C3   C2    119.71  3.000
 982  N1    C3   C2    124.01  3.000
 982  C5    N1   C3    115.97  3.000
 982  S10   C5   C6    112.01  3.000
 982  S10   C5   N1    122.73  3.000
 982  C6    C5   N1    125.27  3.000
 982  C12   C6   C5    111.76  3.000
 982  C12   C6   C1    130.45  3.000
 982  C5    C6   C1    117.79  3.000
 982  C11   S10  C5     90.82  3.000
 982  C13   C11  C12   126.78  3.000
 982  C13   C11  S10   120.41  3.000
 982  C12   C11  S10   112.79  3.000
 982  O15   C12  C11   125.87  3.000
 982  O15   C12  C6    121.49  3.000
 982  C11   C12  C6    112.62  3.000
 982  O21   C13  O14   124.44  3.000
 982  O21   C13  C11   111.02  3.000
 982  O14   C13  C11   124.54  3.000
 982  C16   O15  C12   115.27  3.000
 982  H162  C16  H161  107.61  3.000
 982  H162  C16  C17   109.15  3.000
 982  H161  C16  C17   109.36  3.000
 982  H162  C16  O15   111.86  3.000
 982  H161  C16  O15   111.27  3.000
 982  C17   C16  O15   107.55  3.000
 982  O22   C17  O20   124.95  3.000
 982  O22   C17  C16   110.17  3.000
 982  O20   C17  C16   124.87  3.000
 982  H21   O21  C13   110.65  3.000
 982  H22   O22  C17   110.45  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
 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  CONST_26  H21  O21  C13  C11   180.00   0.0  0
 982  CONST_27  H22  O22  C17  C16   180.00   0.0  0
 982  Var_01    O14  C13  C11  S10   178.78  30.0  2
 982  Var_02    C17  C16  O15  C12  -176.20  30.0  3
 982  Var_03    O20  C17  C16  O15     0.54  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-2  H21  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
 982  plan-3  H22  0.020

