# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 21:36:10 2022
#   Inital geometry file: a 59 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)CC[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
 Q2Z  Q2Z  'None                     '  ligand  24  18  .  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_Q2Z
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
 Q2Z  N    N  NC2   0  -0.887  14.9625  1.4424  15.6579
 Q2Z  O1   O  OS    0  -0.655  16.9069  1.6987  17.1943
 Q2Z  S    S  S     0   1.368  15.8888  2.4867  16.5225
 Q2Z  O2   O  OS    0  -0.661  14.9824  3.3120  17.3038
 Q2Z  C4   C  CH2   0  -0.678  16.7478  3.5549  15.3625
 Q2Z  C3   C  CH2   0  -0.410  15.7940  4.3822  14.5198
 Q2Z  C1   C  C     0  -0.351  16.5283  5.3872  13.6471
 Q2Z  B6   B  B     0   0.101  15.7409  6.8678  13.3828
 Q2Z  B11  B  B     0  -0.025  16.3167  7.4062  11.8129
 Q2Z  B5   B  B     0   0.027  15.9303  5.7654  12.0977
 Q2Z  B12  B  B     0   0.078  17.9857  7.5550  11.9346
 Q2Z  B7   B  B     0  -0.014  16.9733  8.0212  13.2808
 Q2Z  B10  B  B     0   0.152  17.3420  6.2003  11.3070
 Q2Z  B4   B  B     0   0.030  17.4084  4.8779  12.3265
 Q2Z  B9   B  B     0  -0.019  18.7095  6.0816  12.2102
 Q2Z  B3   B  B     0   0.092  18.1986  5.5531  13.7300
 Q2Z  B8   B  B     0  -0.027  18.4559  7.2364  13.5500
 Q2Z  C2   C  C     0  -0.232  17.1231  6.6973  14.3625
 Q2Z  H1   H  HNC2  0   0.421  14.1696  1.8612  15.1859
 Q2Z  H2   H  HNC2  0   0.419  15.4850  0.8239  15.0475
 Q2Z  H3   H  HCH2  0   0.330  17.3870  4.1871  15.9836
 Q2Z  H4   H  HCH2  0   0.326  17.3835  2.9110  14.7521
 Q2Z  H5   H  HCH2  0   0.304  15.2050  3.7407  13.8645
 Q2Z  H6   H  HCH2  0   0.311  15.1004  4.9298  15.1579

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
 Q2Z  N    S    single  1.642  0.020  1.642
 Q2Z  O1   S    double  1.452  0.020  1.452
 Q2Z  S    O2   double  1.454  0.020  1.454
 Q2Z  S    C4   single  1.796  0.020  1.796
 Q2Z  C4   C3   single  1.518  0.020  1.518
 Q2Z  C3   C1   single  1.520  0.020  1.520
 Q2Z  C1   B6   single  1.698  0.020  1.698
 Q2Z  C1   B5   single  1.703  0.020  1.703
 Q2Z  C1   C2   single  1.607  0.020  1.607
 Q2Z  B6   B11  single  1.757  0.020  1.757
 Q2Z  B6   B5   single  1.704  0.020  1.704
 Q2Z  B6   B7   single  1.691  0.020  1.691
 Q2Z  B11  B5   single  1.710  0.020  1.710
 Q2Z  B11  B12  single  1.680  0.020  1.680
 Q2Z  B11  B7   single  1.722  0.020  1.722
 Q2Z  B11  B10  single  1.662  0.020  1.662
 Q2Z  B5   B10  single  1.675  0.020  1.675
 Q2Z  B5   B4   single  1.739  0.020  1.739
 Q2Z  B12  B7   single  1.748  0.020  1.748
 Q2Z  B12  B10  single  1.626  0.020  1.626
 Q2Z  B12  B9   single  1.665  0.020  1.665
 Q2Z  B12  B8   single  1.712  0.020  1.712
 Q2Z  B7   B8   single  1.699  0.020  1.699
 Q2Z  B7   C2   single  1.716  0.020  1.716
 Q2Z  B10  B4   single  1.671  0.020  1.671
 Q2Z  B4   B9   single  1.776  0.020  1.776
 Q2Z  B4   B3   single  1.747  0.020  1.747
 Q2Z  B9   B3   single  1.688  0.020  1.688
 Q2Z  B8   C2   single  1.651  0.020  1.651
 Q2Z  N    H1   single  0.890  0.020  1.040
 Q2Z  N    H2   single  0.890  0.020  1.040
 Q2Z  C4   H3   single  0.970  0.020  1.090
 Q2Z  C4   H4   single  0.970  0.020  1.090
 Q2Z  C3   H5   single  0.970  0.020  1.090
 Q2Z  C3   H6   single  0.970  0.020  1.090
 Q2Z  C1   B3   single  1.681  0.020  1.681
 Q2Z  C1   B4   single  1.667  0.020  1.667
 Q2Z  C2   B6   single  1.703  0.020  1.703
 Q2Z  C2   B3   single  1.693  0.020  1.693
 Q2Z  B3   B8   single  1.712  0.020  1.712
 Q2Z  B9   B8   single  1.787  0.020  1.787
 Q2Z  B9   B10  single  1.643  0.020  1.643

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
 Q2Z  H2   N    H1   112.01  3.000
 Q2Z  H2   N    S    114.47  3.000
 Q2Z  H1   N    S    115.08  3.000
 Q2Z  C4   S    O2   107.93  3.000
 Q2Z  C4   S    O1   106.64  3.000
 Q2Z  O2   S    O1   119.77  3.000
 Q2Z  C4   S    N    107.94  3.000
 Q2Z  O2   S    N    107.00  3.000
 Q2Z  O1   S    N    107.10  3.000
 Q2Z  H4   C4   H3   108.58  3.000
 Q2Z  H4   C4   C3   112.15  3.000
 Q2Z  H3   C4   C3   111.58  3.000
 Q2Z  H4   C4   S    106.80  3.000
 Q2Z  H3   C4   S    104.88  3.000
 Q2Z  C3   C4   S    112.47  3.000
 Q2Z  H6   C3   H5   107.69  3.000
 Q2Z  H6   C3   C1   108.14  3.000
 Q2Z  H5   C3   C1   107.76  3.000
 Q2Z  H6   C3   C4   110.40  3.000
 Q2Z  H5   C3   C4   110.64  3.000
 Q2Z  C1   C3   C4   112.05  3.000
 Q2Z  C2   C1   B3    61.94  3.000
 Q2Z  B3   C1   B4    62.90  3.000
 Q2Z  C2   C1   B4   113.98  3.000
 Q2Z  B4   C1   B5    62.13  3.000
 Q2Z  B3   C1   B5   111.83  3.000
 Q2Z  C2   C1   B5   110.73  3.000
 Q2Z  B4   C1   B6   112.83  3.000
 Q2Z  B3   C1   B6   112.49  3.000
 Q2Z  C2   C1   B6    61.96  3.000
 Q2Z  B5   C1   B6    60.12  3.000
 Q2Z  B4   C1   C3   120.53  3.000
 Q2Z  B3   C1   C3   121.14  3.000
 Q2Z  C2   C1   C3   117.53  3.000
 Q2Z  B5   C1   C3   119.96  3.000
 Q2Z  B6   C1   C3   116.23  3.000
 Q2Z  C2   B6   B7    60.75  3.000
 Q2Z  C2   B6   B5   106.20  3.000
 Q2Z  B7   B6   B5   108.35  3.000
 Q2Z  C2   B6   B11  106.19  3.000
 Q2Z  B7   B6   B11   59.88  3.000
 Q2Z  B5   B6   B11   59.19  3.000
 Q2Z  C2   B6   C1    56.40  3.000
 Q2Z  B7   B6   C1   105.44  3.000
 Q2Z  B5   B6   C1    60.10  3.000
 Q2Z  B11  B6   C1   104.74  3.000
 Q2Z  B10  B11  B7   106.47  3.000
 Q2Z  B10  B11  B12   58.22  3.000
 Q2Z  B7   B11  B12   61.82  3.000
 Q2Z  B10  B11  B5    59.58  3.000
 Q2Z  B7   B11  B5   106.68  3.000
 Q2Z  B12  B11  B5   107.31  3.000
 Q2Z  B10  B11  B6   104.59  3.000
 Q2Z  B7   B11  B6    58.17  3.000
 Q2Z  B12  B11  B6   106.74  3.000
 Q2Z  B5   B11  B6    58.86  3.000
 Q2Z  B4   B5   B10   58.56  3.000
 Q2Z  B4   B5   B11  108.64  3.000
 Q2Z  B10  B5   B11   58.79  3.000
 Q2Z  B4   B5   B6   108.99  3.000
 Q2Z  B10  B5   B6   106.36  3.000
 Q2Z  B11  B5   B6    61.95  3.000
 Q2Z  B4   B5   C1    57.90  3.000
 Q2Z  B10  B5   C1   101.02  3.000
 Q2Z  B11  B5   C1   106.58  3.000
 Q2Z  B6   B5   C1    59.77  3.000
 Q2Z  B8   B12  B9    63.88  3.000
 Q2Z  B8   B12  B10  108.53  3.000
 Q2Z  B9   B12  B10   59.90  3.000
 Q2Z  B8   B12  B7    58.80  3.000
 Q2Z  B9   B12  B7   111.13  3.000
 Q2Z  B10  B12  B7   106.87  3.000
 Q2Z  B8   B12  B11  108.94  3.000
 Q2Z  B9   B12  B11  111.44  3.000
 Q2Z  B10  B12  B11   60.32  3.000
 Q2Z  B7   B12  B11   60.26  3.000
 Q2Z  C2   B7   B8    57.83  3.000
 Q2Z  C2   B7   B12  103.25  3.000
 Q2Z  B8   B7   B12   59.56  3.000
 Q2Z  C2   B7   B11  107.17  3.000
 Q2Z  B8   B7   B11  107.63  3.000
 Q2Z  B12  B7   B11   57.92  3.000
 Q2Z  C2   B7   B6    59.96  3.000
 Q2Z  B8   B7   B6   108.14  3.000
 Q2Z  B12  B7   B6   106.66  3.000
 Q2Z  B11  B7   B6    61.95  3.000
 Q2Z  B9   B10  B4    64.81  3.000
 Q2Z  B9   B10  B12   61.22  3.000
 Q2Z  B4   B10  B12  114.09  3.000
 Q2Z  B9   B10  B5   115.03  3.000
 Q2Z  B4   B10  B5    62.62  3.000
 Q2Z  B12  B10  B5   111.58  3.000
 Q2Z  B9   B10  B11  113.49  3.000
 Q2Z  B4   B10  B11  114.40  3.000
 Q2Z  B12  B10  B11   61.45  3.000
 Q2Z  B5   B10  B11   61.63  3.000
 Q2Z  B3   B4   B9    57.26  3.000
 Q2Z  B3   B4   B10  101.67  3.000
 Q2Z  B9   B4   B10   56.83  3.000
 Q2Z  B3   B4   B5   107.04  3.000
 Q2Z  B9   B4   B5   105.55  3.000
 Q2Z  B10  B4   B5    58.81  3.000
 Q2Z  B3   B4   C1    58.94  3.000
 Q2Z  B9   B4   C1   103.39  3.000
 Q2Z  B10  B4   C1   102.75  3.000
 Q2Z  B5   B4   C1    59.97  3.000
 Q2Z  B8   B9   B3    58.96  3.000
 Q2Z  B8   B9   B4   106.56  3.000
 Q2Z  B3   B9   B4    60.48  3.000
 Q2Z  B8   B9   B10  104.32  3.000
 Q2Z  B3   B9   B10  105.40  3.000
 Q2Z  B4   B9   B10   58.35  3.000
 Q2Z  B10  B9   B12   58.88  3.000
 Q2Z  B8   B9   B12   59.36  3.000
 Q2Z  B3   B9   B12  107.13  3.000
 Q2Z  B4   B9   B12  106.99  3.000
 Q2Z  C2   B3   B8    58.02  3.000
 Q2Z  B8   B3   B9    63.40  3.000
 Q2Z  C2   B3   B9   108.48  3.000
 Q2Z  B8   B3   B4   111.32  3.000
 Q2Z  C2   B3   B4   105.91  3.000
 Q2Z  B9   B3   B4    62.26  3.000
 Q2Z  B8   B3   C1   103.96  3.000
 Q2Z  C2   B3   C1    56.89  3.000
 Q2Z  B9   B3   C1   106.69  3.000
 Q2Z  B4   B3   C1    58.16  3.000
 Q2Z  C2   B8   B3    60.40  3.000
 Q2Z  B3   B8   B9    57.64  3.000
 Q2Z  C2   B8   B9   105.81  3.000
 Q2Z  B9   B8   B7   107.67  3.000
 Q2Z  B3   B8   B7   109.85  3.000
 Q2Z  C2   B8   B7    61.61  3.000
 Q2Z  B9   B8   B12   56.76  3.000
 Q2Z  B3   B8   B12  103.93  3.000
 Q2Z  C2   B8   B12  107.65  3.000
 Q2Z  B7   B8   B12   61.64  3.000
 Q2Z  B8   C2   B3    61.58  3.000
 Q2Z  B3   C2   B7   109.96  3.000
 Q2Z  B8   C2   B7    60.56  3.000
 Q2Z  B3   C2   B6   111.62  3.000
 Q2Z  B8   C2   B6   109.84  3.000
 Q2Z  B7   C2   B6    59.28  3.000
 Q2Z  B3   C2   C1    61.17  3.000
 Q2Z  B6   C2   C1    61.64  3.000
 Q2Z  B8   C2   C1   110.24  3.000
 Q2Z  B7   C2   C1   108.42  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
 Q2Z  Var_01  B5   B11  B6   C1    40.80  30.0  1
 Q2Z  Var_02  B12  B8   C2   C1    57.92  30.0  1
 Q2Z  Var_03  B4   B3   C2   C1    32.78  30.0  1
 Q2Z  Var_04  B12  B9   B3   C1    61.44  30.0  1
 Q2Z  Var_05  B7   B12  B11  B6   -38.18  30.0  1
 Q2Z  Var_06  B6   C1   C3   C4  -145.75  30.0  3
 Q2Z  Var_07  C1   C3   C4   S    173.95  30.0  3
 Q2Z  Var_08  C3   C4   S    N     61.62  30.0  3
 Q2Z  Var_09  H1   N    S    O1   176.10  30.0  3

