# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 09:49:58 2022
#   Inital geometry file: a 41 line input string
#   Ligand name: thiolane 1,1-dioxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=[S]1(=O)CCCC1
#
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
 QXB  QXB  'thiolane 1,1-dioxide     '  ligand  15  7  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QXB
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
 QXB  C1  C  CH2   0  -0.468  21.7574  31.2784   -8.8945
 QXB  C2  C  CH2   0  -0.456  22.2163  32.5099   -9.6805
 QXB  C3  C  CH2   0  -0.606  21.1422  33.5800   -9.5113
 QXB  C   C  CH2   0  -0.606  20.3182  31.0222   -9.3163
 QXB  S   S  S     0   1.216  19.5761  32.6704   -9.3663
 QXB  H1  H  HCH2  0   0.279  22.3805  30.4106   -9.1058
 QXB  H2  H  HCH2  0   0.258  21.8099  31.4693   -7.8206
 QXB  H3  H  HCH2  0   0.256  22.3239  32.2518  -10.7355
 QXB  H4  H  HCH2  0   0.277  23.1797  32.8783   -9.3310
 QXB  H5  H  HCH2  0   0.300  21.2672  34.1422   -8.5864
 QXB  H6  H  HCH2  0   0.309  21.0627  34.2719  -10.3478
 QXB  H7  H  HCH2  0   0.313  19.7395  30.4021   -8.6333
 QXB  H8  H  HCH2  0   0.297  20.2657  30.6081  -10.3235
 QXB  O1  O  OS    0  -0.682  18.7651  32.8377  -10.5711
 QXB  O   O  OS    0  -0.686  18.9606  32.9664   -8.0722

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
 QXB  O1  S   double  1.462  0.020  1.462
 QXB  C2  C3  single  1.526  0.020  1.526
 QXB  C2  C1  single  1.531  0.020  1.531
 QXB  C3  S   single  1.817  0.020  1.817
 QXB  C   S   single  1.808  0.020  1.808
 QXB  C   C1  single  1.521  0.020  1.521
 QXB  S   O   double  1.463  0.020  1.463
 QXB  C1  H1  single  0.970  0.020  1.090
 QXB  C1  H2  single  0.970  0.020  1.090
 QXB  C2  H3  single  0.970  0.020  1.090
 QXB  C2  H4  single  0.970  0.020  1.090
 QXB  C3  H5  single  0.970  0.020  1.090
 QXB  C3  H6  single  0.970  0.020  1.090
 QXB  C   H7  single  0.970  0.020  1.090
 QXB  C   H8  single  0.970  0.020  1.090

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
 QXB  H2  C1  H1  107.61  3.000
 QXB  H2  C1  C   110.34  3.000
 QXB  H1  C1  C   110.69  3.000
 QXB  H2  C1  C2  110.47  3.000
 QXB  H1  C1  C2  111.70  3.000
 QXB  C   C1  C2  106.06  3.000
 QXB  H4  C2  H3  107.64  3.000
 QXB  H4  C2  C3  110.49  3.000
 QXB  H3  C2  C3  110.03  3.000
 QXB  H4  C2  C1  111.87  3.000
 QXB  H3  C2  C1  109.60  3.000
 QXB  C3  C2  C1  107.23  3.000
 QXB  H6  C3  H5  109.43  3.000
 QXB  H6  C3  S   108.46  3.000
 QXB  H5  C3  S   106.83  3.000
 QXB  H6  C3  C2  114.33  3.000
 QXB  H5  C3  C2  112.04  3.000
 QXB  S   C3  C2  105.34  3.000
 QXB  H8  C   H7  109.72  3.000
 QXB  H8  C   S   107.51  3.000
 QXB  H7  C   S   108.56  3.000
 QXB  H8  C   C1  111.44  3.000
 QXB  H7  C   C1  115.13  3.000
 QXB  S   C   C1  104.03  3.000
 QXB  O   S   C   109.43  3.000
 QXB  O   S   O1  118.19  3.000
 QXB  C   S   O1  110.78  3.000
 QXB  O   S   C3  109.38  3.000
 QXB  C   S   C3   96.01  3.000
 QXB  O1  S   C3  110.80  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
 QXB  Var_01  S   C3  C2  C1  -32.10  30.0  1
 QXB  Var_02  C3  S   C   C1   20.63  30.0  1
 QXB  Var_03  C   S   C3  C2    6.47  30.0  1
 QXB  Var_04  S   C   C1  C2  -42.14  30.0  1
 QXB  Var_05  C   C1  C2  C3   49.25  30.0  1

