# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 03:34:30 2022
#   Inital geometry file: a 65 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)CCC[C]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C]3%15%18[B]47%14%16
#
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
 Q3E  Q3E  'None                     '  ligand  27  19  .  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_Q3E
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
 Q3E  O1   O  OS    0  -0.727  15.6341  2.9746  17.9867
 Q3E  S    S  S     0   1.312  15.2428  2.7427  16.6051
 Q3E  O2   O  OS    0  -0.653  13.9420  3.2010  16.1395
 Q3E  N    N  NC2   0  -0.807  15.2700  1.1119  16.3747
 Q3E  C5   C  CH2   0  -0.654  16.4995  3.4731  15.5572
 Q3E  C4   C  CH2   0  -0.469  16.2330  3.2500  14.0773
 Q3E  C3   C  CH2   0  -0.477  17.3425  3.7994  13.1811
 Q3E  C1   C  C     0  -0.314  17.2911  5.2814  12.8797
 Q3E  B6   B  B     0   0.067  15.7898  6.0239  12.6371
 Q3E  B11  B  B     0   0.070  16.1628  7.3895  11.6152
 Q3E  B5   B  B     0   0.047  17.0571  6.0305  11.4614
 Q3E  B12  B  B     0  -0.014  17.0457  8.6382  12.4674
 Q3E  B7   B  B     0   0.009  15.7222  7.6372  13.1966
 Q3E  B10  B  B     0   0.030  17.8158  7.4873  11.5884
 Q3E  B4   B  B     0   0.045  18.5251  6.1795  12.3472
 Q3E  B9   B  B     0  -0.008  18.5193  7.7089  13.0834
 Q3E  B3   B  B     0   0.126  17.9576  6.4083  14.0473
 Q3E  B8   B  B     0   0.034  17.1334  7.9317  14.0122
 Q3E  C2   C  C     0  -0.285  16.3240  6.5594  14.1855
 Q3E  H1   H  HNC2  0   0.440  14.9468  0.8101  15.4629
 Q3E  H2   H  HNC2  0   0.439  16.1492  0.6719  16.6236
 Q3E  H3   H  HCH2  0   0.301  16.5040  4.5332  15.8189
 Q3E  H4   H  HCH2  0   0.293  17.4533  3.0392  15.8644
 Q3E  H5   H  HCH2  0   0.288  16.1691  2.1788  13.8776
 Q3E  H6   H  HCH2  0   0.292  15.2706  3.6799  13.7943
 Q3E  H7   H  HCH2  0   0.307  18.3201  3.5660  13.6054
 Q3E  H8   H  HCH2  0   0.307  17.2947  3.2880  12.2190

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
 Q3E  O1   S    double  1.455  0.020  1.455
 Q3E  S    O2   double  1.456  0.020  1.456
 Q3E  S    N    single  1.647  0.020  1.647
 Q3E  S    C5   single  1.792  0.020  1.792
 Q3E  C5   C4   single  1.520  0.020  1.520
 Q3E  C4   C3   single  1.528  0.020  1.528
 Q3E  C3   C1   single  1.513  0.020  1.513
 Q3E  C1   B6   single  1.692  0.020  1.692
 Q3E  C1   B5   single  1.621  0.020  1.621
 Q3E  C1   B3   single  1.754  0.020  1.754
 Q3E  C1   C2   single  2.067  0.020  2.067
 Q3E  B6   B11  single  1.746  0.020  1.746
 Q3E  B6   B5   single  1.729  0.020  1.729
 Q3E  B6   B7   single  1.709  0.020  1.709
 Q3E  B11  B12  single  1.751  0.020  1.751
 Q3E  B11  B7   single  1.660  0.020  1.660
 Q3E  B11  B10  single  1.656  0.020  1.656
 Q3E  B5   B10  single  1.647  0.020  1.647
 Q3E  B12  B7   single  1.813  0.020  1.813
 Q3E  B12  B10  single  1.640  0.020  1.640
 Q3E  B12  B9   single  1.848  0.020  1.848
 Q3E  B12  B8   single  1.701  0.020  1.701
 Q3E  B7   B8   single  1.656  0.020  1.656
 Q3E  B7   C2   single  1.582  0.020  1.582
 Q3E  B10  B4   single  1.670  0.020  1.670
 Q3E  B4   B9   single  1.697  0.020  1.697
 Q3E  B4   B3   single  1.807  0.020  1.807
 Q3E  B9   B3   single  1.714  0.020  1.714
 Q3E  B8   C2   single  1.603  0.020  1.603
 Q3E  N    H1   single  0.890  0.020  1.040
 Q3E  N    H2   single  0.890  0.020  1.040
 Q3E  C5   H3   single  0.970  0.020  1.090
 Q3E  C5   H4   single  0.970  0.020  1.090
 Q3E  C4   H5   single  0.970  0.020  1.090
 Q3E  C4   H6   single  0.970  0.020  1.090
 Q3E  C3   H7   single  0.970  0.020  1.090
 Q3E  C3   H8   single  0.970  0.020  1.090
 Q3E  C2   B3   single  1.646  0.020  1.646
 Q3E  B3   B8   single  1.732  0.020  1.732
 Q3E  B8   B9   single  1.683  0.020  1.683
 Q3E  C1   B4   single  1.616  0.020  1.616
 Q3E  B6   C2   single  1.723  0.020  1.723
 Q3E  B11  B5   single  1.634  0.020  1.634
 Q3E  B10  B9   single  1.667  0.020  1.667
 Q3E  B5   B4   single  1.721  0.020  1.721

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
 Q3E  C5   S    N    108.07  3.000
 Q3E  C5   S    O2   108.14  3.000
 Q3E  N    S    O2   106.36  3.000
 Q3E  C5   S    O1   107.57  3.000
 Q3E  N    S    O1   106.63  3.000
 Q3E  O2   S    O1   119.61  3.000
 Q3E  H2   N    H1   111.60  3.000
 Q3E  H2   N    S    114.17  3.000
 Q3E  H1   N    S    114.55  3.000
 Q3E  H4   C5   H3   108.35  3.000
 Q3E  H4   C5   C4   111.64  3.000
 Q3E  H3   C5   C4   112.12  3.000
 Q3E  H4   C5   S    106.62  3.000
 Q3E  H3   C5   S    104.98  3.000
 Q3E  C4   C5   S    112.74  3.000
 Q3E  H6   C4   H5   106.71  3.000
 Q3E  H6   C4   C3   110.28  3.000
 Q3E  H5   C4   C3   106.74  3.000
 Q3E  H6   C4   C5   110.44  3.000
 Q3E  H5   C4   C5   109.41  3.000
 Q3E  C3   C4   C5   113.00  3.000
 Q3E  H8   C3   H7   106.38  3.000
 Q3E  H8   C3   C1   106.38  3.000
 Q3E  H7   C3   C1   108.51  3.000
 Q3E  H8   C3   C4   108.47  3.000
 Q3E  H7   C3   C4   110.22  3.000
 Q3E  C1   C3   C4   116.37  3.000
 Q3E  C2   C1   B3    50.23  3.000
 Q3E  C2   C1   B4   102.81  3.000
 Q3E  B3   C1   B4    64.68  3.000
 Q3E  B4   C1   B5    64.23  3.000
 Q3E  C2   C1   B5   101.50  3.000
 Q3E  B3   C1   B5   109.90  3.000
 Q3E  B4   C1   B6   112.72  3.000
 Q3E  C2   C1   B6    53.44  3.000
 Q3E  B3   C1   B6    98.66  3.000
 Q3E  B5   C1   B6    62.85  3.000
 Q3E  B4   C1   C3   125.72  3.000
 Q3E  C2   C1   C3   119.70  3.000
 Q3E  B3   C1   C3   118.92  3.000
 Q3E  B5   C1   C3   129.18  3.000
 Q3E  B6   C1   C3   119.23  3.000
 Q3E  C2   B6   B7    54.88  3.000
 Q3E  C2   B6   B5   112.50  3.000
 Q3E  B7   B6   B5   104.36  3.000
 Q3E  C2   B6   B11  102.51  3.000
 Q3E  B7   B6   B11   57.43  3.000
 Q3E  B5   B6   B11   56.10  3.000
 Q3E  C2   B6   C1    74.49  3.000
 Q3E  B7   B6   C1   113.72  3.000
 Q3E  B5   B6   C1    56.55  3.000
 Q3E  B11  B6   C1   103.74  3.000
 Q3E  B10  B11  B7   105.75  3.000
 Q3E  B10  B11  B12   57.48  3.000
 Q3E  B7   B11  B12   64.14  3.000
 Q3E  B10  B11  B5    60.09  3.000
 Q3E  B7   B11  B5   111.03  3.000
 Q3E  B12  B11  B5   111.28  3.000
 Q3E  B5   B11  B6    61.41  3.000
 Q3E  B10  B11  B6   105.60  3.000
 Q3E  B7   B11  B6    60.16  3.000
 Q3E  B12  B11  B6   112.38  3.000
 Q3E  B4   B5   B10   59.40  3.000
 Q3E  B4   B5   B11  110.27  3.000
 Q3E  B10  B5   B11   60.62  3.000
 Q3E  B4   B5   B6   106.00  3.000
 Q3E  B11  B5   B6    62.48  3.000
 Q3E  B10  B5   B6   106.78  3.000
 Q3E  B4   B5   C1    57.76  3.000
 Q3E  B11  B5   C1   112.40  3.000
 Q3E  B10  B5   C1   105.94  3.000
 Q3E  B6   B5   C1    60.60  3.000
 Q3E  B8   B12  B9    56.44  3.000
 Q3E  B8   B12  B10   99.85  3.000
 Q3E  B9   B12  B10   56.72  3.000
 Q3E  B8   B12  B7    56.14  3.000
 Q3E  B9   B12  B7    99.81  3.000
 Q3E  B10  B12  B7    99.84  3.000
 Q3E  B8   B12  B11   99.89  3.000
 Q3E  B9   B12  B11  101.87  3.000
 Q3E  B10  B12  B11   58.36  3.000
 Q3E  B7   B12  B11   55.51  3.000
 Q3E  C2   B7   B8    59.28  3.000
 Q3E  C2   B7   B12  110.49  3.000
 Q3E  B8   B7   B12   58.52  3.000
 Q3E  C2   B7   B11  113.14  3.000
 Q3E  B8   B7   B11  105.63  3.000
 Q3E  B12  B7   B11   60.35  3.000
 Q3E  C2   B7   B6    63.02  3.000
 Q3E  B8   B7   B6   107.18  3.000
 Q3E  B12  B7   B6   111.15  3.000
 Q3E  B11  B7   B6    62.41  3.000
 Q3E  B9   B10  B4    61.15  3.000
 Q3E  B9   B10  B12   67.93  3.000
 Q3E  B4   B10  B12  120.36  3.000
 Q3E  B9   B10  B5   112.40  3.000
 Q3E  B4   B10  B5    62.50  3.000
 Q3E  B12  B10  B5   116.46  3.000
 Q3E  B9   B10  B11  114.49  3.000
 Q3E  B4   B10  B11  111.74  3.000
 Q3E  B12  B10  B11   64.16  3.000
 Q3E  B5   B10  B11   59.29  3.000
 Q3E  B3   B4   B9    58.45  3.000
 Q3E  B3   B4   B10  101.24  3.000
 Q3E  B9   B4   B10   59.34  3.000
 Q3E  B3   B4   B5   103.14  3.000
 Q3E  B9   B4   B5   107.36  3.000
 Q3E  B10  B4   B5    58.11  3.000
 Q3E  B5   B4   C1    58.01  3.000
 Q3E  B3   B4   C1    61.35  3.000
 Q3E  B9   B4   C1   110.80  3.000
 Q3E  B10  B4   C1   105.10  3.000
 Q3E  B8   B9   B3    61.32  3.000
 Q3E  B8   B9   B4   111.19  3.000
 Q3E  B3   B9   B4    63.97  3.000
 Q3E  B8   B9   B10   99.50  3.000
 Q3E  B3   B9   B10  105.38  3.000
 Q3E  B4   B9   B10   59.51  3.000
 Q3E  B10  B9   B12   55.35  3.000
 Q3E  B8   B9   B12   57.37  3.000
 Q3E  B3   B9   B12  107.93  3.000
 Q3E  B4   B9   B12  108.14  3.000
 Q3E  C2   B3   B8    56.56  3.000
 Q3E  B8   B3   B9    58.47  3.000
 Q3E  C2   B3   B9   107.63  3.000
 Q3E  B8   B3   B4   103.99  3.000
 Q3E  C2   B3   B4   113.72  3.000
 Q3E  B9   B3   B4    57.58  3.000
 Q3E  B8   B3   C1   111.76  3.000
 Q3E  C2   B3   C1    74.80  3.000
 Q3E  B9   B3   C1   103.75  3.000
 Q3E  B4   B3   C1    53.97  3.000
 Q3E  C2   B8   B3    59.01  3.000
 Q3E  B3   B8   B9    60.20  3.000
 Q3E  C2   B8   B9   111.24  3.000
 Q3E  B9   B8   B7   113.97  3.000
 Q3E  B3   B8   B7   105.01  3.000
 Q3E  C2   B8   B7    58.04  3.000
 Q3E  B9   B8   B12   66.19  3.000
 Q3E  B3   B8   B12  114.09  3.000
 Q3E  C2   B8   B12  115.33  3.000
 Q3E  B7   B8   B12   65.34  3.000
 Q3E  B8   C2   B3    64.43  3.000
 Q3E  B3   C2   B7   112.80  3.000
 Q3E  B8   C2   B7    62.68  3.000
 Q3E  B3   C2   B6   101.75  3.000
 Q3E  B8   C2   B6   109.00  3.000
 Q3E  B7   C2   B6    62.10  3.000
 Q3E  B6   C2   C1    52.08  3.000
 Q3E  B3   C2   C1    54.97  3.000
 Q3E  B8   C2   C1   102.99  3.000
 Q3E  B7   C2   C1   101.79  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
 Q3E  Var_01  B12  B11  B6   C1   -70.85  30.0  1
 Q3E  Var_02  B10  B5   B6   C1   -99.18  30.0  1
 Q3E  Var_03  B11  B10  B5   C1  -107.09  30.0  1
 Q3E  Var_04  B12  B9   B3   C1    72.69  30.0  1
 Q3E  Var_05  B12  B8   B3   C1   -53.15  30.0  1
 Q3E  Var_06  B7   B12  B11  B6   -37.10  30.0  1
 Q3E  Var_07  B6   C1   C3   C4   -37.63  30.0  3
 Q3E  Var_08  C1   C3   C4   C5   -81.82  30.0  3
 Q3E  Var_09  C4   C5   S    O1   177.75  30.0  3
 Q3E  Var_10  C3   C4   C5   S   -176.65  30.0  3
 Q3E  Var_11  H1   N    S    O1   175.61  30.0  3

