# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 22 21:12:16 2020
#   Inital geometry file: a 57 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)NC[C]1234[B]567[B]89%10[B]5%11%12[B]8%13%14[B]9%15%16[B]16%10[B]2%15%17[B]3%18%19[B]%11%13([B]47%12%18)[C]%14%16%17%19
#
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
 25Y  25Y  'None                     '  ligand  23  18  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_25Y
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
 25Y  O2   O  OS    0  -0.541  -5.2086   2.9825  15.7448
 25Y  S1   S  S     0   1.560  -4.7509   1.5155  16.0157
 25Y  O1   O  OS    0  -0.535  -4.4135   1.3634  17.3973
 25Y  N2   N  NC2   0  -0.859  -5.9565   0.6862  15.3720
 25Y  N1   N  NC1   0  -0.720  -3.5267   1.1267  15.0617
 25Y  C1   C  C     0  -0.456  -4.0389   2.7935  13.3058
 25Y  C3   C  CH2   0  -0.274  -3.6094   1.3648  13.6194
 25Y  B2   B  B     0  -0.032  -3.2101   4.0471  14.1228
 25Y  B6   B  B     0   0.468  -4.9389   3.6254  14.4789
 25Y  C7   C  C     0  -0.377  -4.4149   5.1622  14.2778
 25Y  B8   B  B     0  -0.104  -3.2721   5.3858  13.0983
 25Y  B3   B  B     0  -0.008  -2.9690   3.8001  12.4122
 25Y  B4   B  B     0   0.037  -4.3883   3.2692  11.7361
 25Y  B10  B  B     0  -0.082  -5.6440   4.4453  11.8335
 25Y  B12  B  B     0   0.148  -4.9236   5.5875  12.8366
 25Y  B9   B  B     0  -0.078  -3.9715   4.9734  11.5862
 25Y  B11  B  B     0  -0.169  -6.0176   4.6223  13.5578
 25Y  B5   B  B     0  -0.052  -5.6653   3.0780  12.9084
 25Y  H1   H  HNC2  0   0.466  -5.8585  -0.3234  15.4467
 25Y  H2   H  HNC2  0   0.468  -6.8876   1.0155  15.6116
 25Y  H3   H  HNC1  0   0.472  -2.6211   1.2693  15.5004
 25Y  H4   H  HCH2  0   0.339  -2.6148   1.1704  13.2274
 25Y  H5   H  HCH2  0   0.327  -4.2973   0.6528  13.1707

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
 25Y  O2   S1   double  1.560  0.020  1.560
 25Y  S1   O1   double  1.430  0.020  1.430
 25Y  S1   N2   single  1.599  0.020  1.599
 25Y  S1   N1   single  1.600  0.020  1.600
 25Y  N1   C3   single  1.464  0.020  1.464
 25Y  C1   C3   single  1.524  0.020  1.524
 25Y  C1   B2   single  1.711  0.020  1.711
 25Y  C1   B6   single  1.697  0.020  1.697
 25Y  C1   B3   single  1.719  0.020  1.719
 25Y  C1   B4   single  1.677  0.020  1.677
 25Y  C1   B5   single  1.698  0.020  1.698
 25Y  B2   C7   single  1.649  0.020  1.649
 25Y  B2   B8   single  1.687  0.020  1.687
 25Y  B2   B3   single  1.745  0.020  1.745
 25Y  B6   C7   single  1.636  0.020  1.636
 25Y  B6   B11  single  1.734  0.020  1.734
 25Y  B6   B5   single  1.815  0.020  1.815
 25Y  C7   B8   single  1.657  0.020  1.657
 25Y  C7   B12  single  1.586  0.020  1.586
 25Y  C7   B11  single  1.838  0.020  1.838
 25Y  B8   B3   single  1.754  0.020  1.754
 25Y  B8   B12  single  1.684  0.020  1.684
 25Y  B8   B9   single  1.716  0.020  1.716
 25Y  B3   B4   single  1.659  0.020  1.659
 25Y  B3   B9   single  1.750  0.020  1.750
 25Y  B4   B10  single  1.723  0.020  1.723
 25Y  B4   B9   single  1.761  0.020  1.761
 25Y  B4   B5   single  1.744  0.020  1.744
 25Y  B10  B12  single  1.682  0.020  1.682
 25Y  B10  B9   single  1.771  0.020  1.771
 25Y  B10  B11  single  1.773  0.020  1.773
 25Y  B10  B5   single  1.739  0.020  1.739
 25Y  B12  B9   single  1.687  0.020  1.687
 25Y  B12  B11  single  1.627  0.020  1.627
 25Y  B11  B5   single  1.712  0.020  1.712
 25Y  B2   B6   single  1.815  0.020  1.815
 25Y  N2   H1   single  0.890  0.020  1.040
 25Y  N2   H2   single  0.890  0.020  1.040
 25Y  N1   H3   single  0.890  0.020  1.040
 25Y  C3   H4   single  0.970  0.020  1.090
 25Y  C3   H5   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
 25Y  N1   S1   N2   102.17  3.000
 25Y  N1   S1   O1   111.69  3.000
 25Y  N2   S1   O1   120.78  3.000
 25Y  N1   S1   O2   110.45  3.000
 25Y  N2   S1   O2   101.34  3.000
 25Y  O1   S1   O2   109.69  3.000
 25Y  H2   N2   H1   113.11  3.000
 25Y  H2   N2   S1   115.34  3.000
 25Y  H1   N2   S1   114.37  3.000
 25Y  H3   N1   C3   116.91  3.000
 25Y  H3   N1   S1   112.98  3.000
 25Y  C3   N1   S1   120.31  3.000
 25Y  B5   C1   B4    62.22  3.000
 25Y  B5   C1   B3   112.10  3.000
 25Y  B4   C1   B3    58.47  3.000
 25Y  B5   C1   B6    64.63  3.000
 25Y  B4   C1   B6   113.43  3.000
 25Y  B3   C1   B6   113.73  3.000
 25Y  B5   C1   B2   116.93  3.000
 25Y  B4   C1   B2   109.88  3.000
 25Y  B3   C1   B2    61.16  3.000
 25Y  B6   C1   B2    64.37  3.000
 25Y  B5   C1   C3   118.36  3.000
 25Y  B4   C1   C3   121.14  3.000
 25Y  B3   C1   C3   118.70  3.000
 25Y  B6   C1   C3   117.82  3.000
 25Y  B2   C1   C3   116.88  3.000
 25Y  H5   C3   H4   108.25  3.000
 25Y  H5   C3   C1   110.53  3.000
 25Y  H4   C3   C1   110.57  3.000
 25Y  H5   C3   N1   109.62  3.000
 25Y  H4   C3   N1   105.94  3.000
 25Y  C1   C3   N1   111.78  3.000
 25Y  B3   B2   B8    61.45  3.000
 25Y  B3   B2   C7   106.79  3.000
 25Y  B8   B2   C7    59.57  3.000
 25Y  B3   B2   B6   106.92  3.000
 25Y  B8   B2   B6   105.58  3.000
 25Y  C7   B2   B6    56.13  3.000
 25Y  B6   B2   C1    57.44  3.000
 25Y  B3   B2   C1    59.67  3.000
 25Y  B8   B2   C1   105.89  3.000
 25Y  C7   B2   C1   100.75  3.000
 25Y  B5   B6   B11   57.63  3.000
 25Y  B5   B6   C7   107.77  3.000
 25Y  B11  B6   C7    66.04  3.000
 25Y  B5   B6   B2   106.35  3.000
 25Y  B11  B6   B2   110.78  3.000
 25Y  C7   B6   B2    56.81  3.000
 25Y  B2   B6   C1    58.19  3.000
 25Y  B5   B6   C1    57.73  3.000
 25Y  B11  B6   C1   104.16  3.000
 25Y  C7   B6   C1   101.87  3.000
 25Y  B11  C7   B12   56.17  3.000
 25Y  B11  C7   B8   111.23  3.000
 25Y  B12  C7   B8    62.51  3.000
 25Y  B11  C7   B6    59.53  3.000
 25Y  B12  C7   B6   105.12  3.000
 25Y  B8   C7   B6   115.78  3.000
 25Y  B11  C7   B2   113.68  3.000
 25Y  B12  C7   B2   109.28  3.000
 25Y  B8   C7   B2    61.35  3.000
 25Y  B6   C7   B2    67.07  3.000
 25Y  B9   B8   B12   59.49  3.000
 25Y  B9   B8   B3    60.57  3.000
 25Y  B12  B8   B3   102.53  3.000
 25Y  B9   B8   C7   108.28  3.000
 25Y  B12  B8   C7    56.68  3.000
 25Y  B3   B8   C7   106.00  3.000
 25Y  B9   B8   B2   111.06  3.000
 25Y  B12  B8   B2   103.03  3.000
 25Y  B3   B8   B2    60.91  3.000
 25Y  C7   B8   B2    59.08  3.000
 25Y  B9   B3   B4    62.11  3.000
 25Y  B9   B3   B8    58.65  3.000
 25Y  B4   B3   B8   107.50  3.000
 25Y  B9   B3   B2   106.77  3.000
 25Y  B4   B3   B2   109.06  3.000
 25Y  B8   B3   B2    57.64  3.000
 25Y  B9   B3   C1   106.34  3.000
 25Y  B4   B3   C1    59.49  3.000
 25Y  B8   B3   C1   102.62  3.000
 25Y  B2   B3   C1    59.17  3.000
 25Y  B5   B4   B9   109.67  3.000
 25Y  B5   B4   B10   60.22  3.000
 25Y  B9   B4   B10   61.10  3.000
 25Y  B5   B4   B3   112.80  3.000
 25Y  B9   B4   B3    61.48  3.000
 25Y  B10  B4   B3   112.45  3.000
 25Y  B5   B4   C1    59.49  3.000
 25Y  B9   B4   C1   107.75  3.000
 25Y  B10  B4   C1   107.01  3.000
 25Y  B3   B4   C1    62.04  3.000
 25Y  B5   B10  B11   58.33  3.000
 25Y  B5   B10  B9   109.41  3.000
 25Y  B11  B10  B9   107.76  3.000
 25Y  B5   B10  B12   99.82  3.000
 25Y  B11  B10  B12   56.12  3.000
 25Y  B9   B10  B12   58.43  3.000
 25Y  B5   B10  B4    60.49  3.000
 25Y  B11  B10  B4   106.06  3.000
 25Y  B9   B10  B4    60.50  3.000
 25Y  B12  B10  B4   100.67  3.000
 25Y  B11  B12  B9   119.46  3.000
 25Y  B11  B12  B10   64.77  3.000
 25Y  B9   B12  B10   63.42  3.000
 25Y  B11  B12  B8   121.28  3.000
 25Y  B9   B12  B8    61.20  3.000
 25Y  B10  B12  B8   115.55  3.000
 25Y  B11  B12  C7    69.75  3.000
 25Y  B9   B12  C7   113.25  3.000
 25Y  B10  B12  C7   119.80  3.000
 25Y  B8   B12  C7    60.81  3.000
 25Y  B12  B9   B10   58.15  3.000
 25Y  B12  B9   B4    98.95  3.000
 25Y  B10  B9   B4    58.40  3.000
 25Y  B12  B9   B3   102.56  3.000
 25Y  B10  B9   B3   105.96  3.000
 25Y  B4   B9   B3    56.40  3.000
 25Y  B12  B9   B8    59.31  3.000
 25Y  B10  B9   B8   109.47  3.000
 25Y  B4   B9   B8   104.72  3.000
 25Y  B3   B9   B8    60.79  3.000
 25Y  B5   B11  B12  103.21  3.000
 25Y  B5   B11  B10   59.85  3.000
 25Y  B12  B11  B10   59.11  3.000
 25Y  B5   B11  C7   103.54  3.000
 25Y  B12  B11  C7    54.07  3.000
 25Y  B10  B11  C7   103.09  3.000
 25Y  B5   B11  B6    63.56  3.000
 25Y  B12  B11  B6    99.11  3.000
 25Y  B10  B11  B6   109.16  3.000
 25Y  C7   B11  B6    54.43  3.000
 25Y  B11  B5   B10   61.82  3.000
 25Y  B11  B5   B4   107.87  3.000
 25Y  B10  B5   B4    59.30  3.000
 25Y  B11  B5   B6    58.80  3.000
 25Y  B10  B5   B6   107.02  3.000
 25Y  B4   B5   B6   104.81  3.000
 25Y  B11  B5   C1   105.04  3.000
 25Y  B10  B5   C1   105.34  3.000
 25Y  B4   B5   C1    58.30  3.000
 25Y  B6   B5   C1    57.64  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
 25Y  Var_01  B6   C7   B2  C1    38.08  30.0  1
 25Y  Var_02  B4   B5   B6  C1   -35.80  30.0  1
 25Y  Var_03  B10  B4   B3  C1    97.99  30.0  1
 25Y  Var_04  B12  B10  B4  C1    57.21  30.0  1
 25Y  Var_05  B2   C1   C3  N1    48.73  30.0  1
 25Y  Var_06  C1   C3   N1  S1    50.69  30.0  3
 25Y  Var_07  C3   N1   S1  O2   -50.29  30.0  3
 25Y  Var_08  H1   N2   S1  O2  -179.65  30.0  3

