# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 06:09:14 2022
#   Inital geometry file: a 50 line input string
#   Ligand name: 3-(thiophen-2-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCc1sccc1
#
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
 QTU  QTU  "3-(thiophen-2-yl)propanoic acid"  ligand  17  10  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QTU
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
 QTU  CH   C  C      0   0.406  14.4074  18.0745  25.6679
 QTU  OH   O  O      0  -0.607  13.3896  17.8664  26.3591
 QTU  C01  C  CH2    0  -0.571  15.1762  19.3820  25.9487
 QTU  C02  C  CH2    0  -0.482  15.2621  19.7516  27.4278
 QTU  C03  C  CR15   0  -0.184  16.5513  17.1914  29.8999
 QTU  C04  C  CR15   0  -0.474  17.6979  17.1737  29.1692
 QTU  C06  C  CR5    0  -0.123  15.9974  18.7445  28.2520
 QTU  C07  C  CR15   0  -0.248  15.5800  18.0887  29.3719
 QTU  S01  S  S2     0   0.179  17.6002  18.2504  27.8351
 QTU  O1   O  OC    -1  -0.613  14.8468  17.3522  24.7511
 QTU  H1   H  HCH2   0   0.207  16.1786  19.3308  25.5161
 QTU  H2   H  HCH2   0   0.234  14.6658  20.1973  25.4233
 QTU  H3   H  HCH2   0   0.242  15.7442  20.7285  27.5298
 QTU  H4   H  HCH2   0   0.240  14.2588  19.8577  27.8417
 QTU  H7   H  HCR5   0   0.252  14.6022  18.2443  29.8073
 QTU  H5   H  HCR5   0   0.258  16.3983  16.5857  30.7820
 QTU  H6   H  HCR5   0   0.286  18.5879  16.5871  29.3370

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
 QTU  CH   C01  single    1.543  0.020  1.543
 QTU  CH   OH   deloc     1.248  0.020  1.248
 QTU  C01  C02  single    1.527  0.020  1.527
 QTU  C02  C06  single    1.495  0.020  1.495
 QTU  S01  C06  aromatic  1.728  0.020  1.728
 QTU  S01  C04  aromatic  1.717  0.020  1.717
 QTU  C06  C07  aromatic  1.363  0.020  1.363
 QTU  C07  C03  aromatic  1.424  0.020  1.424
 QTU  C04  C03  aromatic  1.360  0.020  1.360
 QTU  CH   O1   deloc     1.247  0.020  1.247
 QTU  C01  H1   single    0.970  0.020  1.090
 QTU  C01  H2   single    0.970  0.020  1.090
 QTU  C02  H3   single    0.970  0.020  1.090
 QTU  C02  H4   single    0.970  0.020  1.090
 QTU  C03  H5   single    0.930  0.020  1.080
 QTU  C04  H6   single    0.930  0.020  1.080
 QTU  C07  H7   single    0.930  0.020  1.080

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
 QTU  O1   CH   C01  116.69  3.000
 QTU  O1   CH   OH   126.73  3.000
 QTU  C01  CH   OH   116.55  3.000
 QTU  H2   C01  H1   105.80  3.000
 QTU  H2   C01  C02  108.09  3.000
 QTU  H1   C01  C02  110.07  3.000
 QTU  H2   C01  CH   108.13  3.000
 QTU  H1   C01  CH   110.20  3.000
 QTU  C02  C01  CH   114.18  3.000
 QTU  H4   C02  H3   106.45  3.000
 QTU  H4   C02  C06  107.99  3.000
 QTU  H3   C02  C06  109.47  3.000
 QTU  H4   C02  C01  109.84  3.000
 QTU  H3   C02  C01  109.34  3.000
 QTU  C06  C02  C01  113.50  3.000
 QTU  H5   C03  C07  124.00  3.000
 QTU  H5   C03  C04  123.41  3.000
 QTU  C07  C03  C04  112.59  3.000
 QTU  H6   C04  S01  120.57  3.000
 QTU  H6   C04  C03  128.24  3.000
 QTU  S01  C04  C03  111.18  3.000
 QTU  S01  C06  C07  110.15  3.000
 QTU  C07  C06  C02  128.79  3.000
 QTU  S01  C06  C02  121.06  3.000
 QTU  H7   C07  C06  122.56  3.000
 QTU  H7   C07  C03  123.93  3.000
 QTU  C06  C07  C03  113.51  3.000
 QTU  C06  S01  C04   92.56  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
 QTU  CONST_01  S01  C06  C07  C03     0.00   0.0  0
 QTU  CONST_02  C06  S01  C04  C03     0.00   0.0  0
 QTU  CONST_03  C07  C06  S01  C04     0.00   0.0  0
 QTU  CONST_04  C06  C07  C03  C04     0.00   0.0  0
 QTU  CONST_05  S01  C04  C03  C07     0.00   0.0  0
 QTU  CONST_06  C04  S01  C06  C02   180.00   0.0  0
 QTU  CONST_07  C03  C07  C06  C02   180.00   0.0  0
 QTU  CONST_08  H7   C07  C03  C04   180.00   0.0  0
 QTU  CONST_09  H6   C04  S01  C06   180.00   0.0  0
 QTU  CONST_10  H5   C03  C07  C06   180.00   0.0  0
 QTU  CONST_11  H6   C04  C03  C07   180.00   0.0  0
 QTU  CONST_12  H7   C07  C06  S01   180.00   0.0  0
 QTU  CONST_13  H5   C03  C04  S01   180.00   0.0  0
 QTU  Var_01    S01  C06  C02  C01    54.49  30.0  2
 QTU  Var_02    C07  C06  C02  C01  -125.23  30.0  2
 QTU  Var_03    H3   C02  C06  C07   112.31  30.0  1
 QTU  Var_04    H4   C02  C06  C07    -3.20  30.0  1
 QTU  Var_05    H3   C02  C06  S01   -67.97  30.0  1
 QTU  Var_06    H4   C02  C06  S01   176.52  30.0  1
 QTU  Var_07    C06  C02  C01  CH     62.31  30.0  3
 QTU  Var_08    H1   C01  C02  C06   -62.24  30.0  1
 QTU  Var_09    H2   C01  C02  C06  -177.33  30.0  1
 QTU  Var_10    C02  C01  CH   OH     39.09  30.0  3
 QTU  Var_11    O1   CH   C01  C02  -142.71  30.0  2
 QTU  Var_12    H3   C02  C01  CH   -175.16  30.0  3
 QTU  Var_13    H4   C02  C01  CH    -58.68  30.0  3
 QTU  Var_14    H1   C01  CH   OH    163.55  30.0  3
 QTU  Var_15    H2   C01  CH   OH    -81.25  30.0  3
 QTU  Var_16    H1   C01  CH   O1    -18.25  30.0  3
 QTU  Var_17    H2   C01  CH   O1     96.95  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
 QTU  plan-1  C02  0.020
 QTU  plan-1  C03  0.020
 QTU  plan-1  C04  0.020
 QTU  plan-1  C06  0.020
 QTU  plan-1  C07  0.020
 QTU  plan-1  S01  0.020
 QTU  plan-1  H7   0.020
 QTU  plan-1  H5   0.020
 QTU  plan-1  H6   0.020
 QTU  plan-2  CH   0.020
 QTU  plan-2  OH   0.020
 QTU  plan-2  C01  0.020
 QTU  plan-2  O1   0.020

