# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 02:30:33 2022
#   Inital geometry file: a 63 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)CCC[C+]123[B]45[B+]67[B-]89[C@]1%10[B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%10%11[B]%12%13%14%15
#
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
 MYW  MYW  'None                     '  ligand  26  18  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MYW
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
 MYW  O2   O  OS    0  -0.667  15.6569   3.1855  17.6606
 MYW  C4   C  CH2   0  -0.498  16.2845   4.9002  15.0508
 MYW  C5   C  CH2   0  -0.612  16.7012   3.4507  15.2554
 MYW  S    S  S     0   1.343  15.5569   2.5898  16.3372
 MYW  O1   O  OS    0  -0.668  14.2584   2.5357  15.6835
 MYW  N01  N  NC2   0  -0.874  16.0959   1.0412  16.4650
 MYW  C3   C  CH2   0  -0.428  17.3625   5.6499  14.2768
 MYW  C7   C  C     1  -0.259  17.0246   7.0974  13.9917
 MYW  B2   B  B     0   0.216  15.4948   7.6870  14.3217
 MYW  B3   B  B     0   0.113  16.7477   8.2872  15.1982
 MYW  C11  C  CT    0  -0.088  16.0223   7.4511  12.8380
 MYW  B6   B  B     0   0.055  15.1712   8.7505  13.1170
 MYW  B1   B  B     0   0.000  15.5823   9.2776  14.6320
 MYW  B10  B  B     0   0.190  16.4944   8.7342  12.1295
 MYW  B5   B  B     0   0.169  16.2307  10.0053  13.1674
 MYW  B9   B  B     0   0.041  17.7421   9.4376  12.9121
 MYW  B8   B  B     0   0.190  18.0260   8.3303  14.0931
 MYW  B4   B  B     0   0.176  17.1761   9.7020  14.4696
 MYW  H1   H  HCH2  0   0.285  15.3368   4.9327  14.5062
 MYW  H2   H  HCH2  0   0.282  16.1309   5.3827  16.0195
 MYW  H3   H  HCH2  0   0.306  16.7293   2.8993  14.3140
 MYW  H4   H  HCH2  0   0.303  17.6817   3.3857  15.7319
 MYW  H5   H  HNC2  0   0.415  16.0532   0.5200  15.5960
 MYW  H6   H  HNC2  0   0.415  17.0080   0.9588  16.9003
 MYW  H7   H  HCH2  0   0.295  18.3024   5.6270  14.8285
 MYW  H8   H  HCH2  0   0.300  17.5479   5.1704  13.3145

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
 MYW  O2   S    double  1.455  0.020  1.455
 MYW  C4   C5   single  1.522  0.020  1.522
 MYW  C4   C3   single  1.524  0.020  1.524
 MYW  C5   S    single  1.795  0.020  1.795
 MYW  S    O1   double  1.455  0.020  1.455
 MYW  S    N01  single  1.645  0.020  1.645
 MYW  C3   C7   single  1.514  0.020  1.514
 MYW  C7   B2   single  1.672  0.020  1.672
 MYW  C7   B3   single  1.717  0.020  1.717
 MYW  C7   C11  single  1.569  0.020  1.569
 MYW  C7   B8   single  1.592  0.020  1.592
 MYW  B2   B3   single  1.643  0.020  1.643
 MYW  B2   B6   single  1.639  0.020  1.639
 MYW  B2   B1   single  1.623  0.020  1.623
 MYW  B3   B1   single  1.631  0.020  1.631
 MYW  B3   B8   single  1.690  0.020  1.690
 MYW  B3   B4   single  1.648  0.020  1.648
 MYW  B6   B10  single  1.651  0.020  1.651
 MYW  B1   B4   single  1.657  0.020  1.657
 MYW  B10  B5   single  1.662  0.020  1.662
 MYW  B10  B9   single  1.632  0.020  1.632
 MYW  B5   B9   single  1.635  0.020  1.635
 MYW  B5   B4   single  1.638  0.020  1.638
 MYW  B9   B8   single  1.644  0.020  1.644
 MYW  B9   B4   single  1.678  0.020  1.678
 MYW  B8   B4   single  1.657  0.020  1.657
 MYW  C4   H1   single  0.970  0.020  1.090
 MYW  C4   H2   single  0.970  0.020  1.090
 MYW  C5   H3   single  0.970  0.020  1.090
 MYW  C5   H4   single  0.970  0.020  1.090
 MYW  N01  H5   single  0.890  0.020  1.040
 MYW  N01  H6   single  0.890  0.020  1.040
 MYW  C3   H7   single  0.970  0.020  1.090
 MYW  C3   H8   single  0.970  0.020  1.090
 MYW  B5   B6   single  1.643  0.020  1.643
 MYW  B5   B1   single  1.759  0.020  1.759
 MYW  B10  C11  single  1.540  0.020  1.540
 MYW  B2   C11  single  1.592  0.020  1.592
 MYW  B6   C11  single  1.578  0.020  1.578
 MYW  B1   B6   single  1.656  0.020  1.656

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
 MYW  H2   C4   H1   107.84  3.000
 MYW  H2   C4   C3   109.41  3.000
 MYW  H1   C4   C3   110.21  3.000
 MYW  H2   C4   C5   109.86  3.000
 MYW  H1   C4   C5   109.42  3.000
 MYW  C3   C4   C5   110.06  3.000
 MYW  H4   C5   H3   108.85  3.000
 MYW  H4   C5   S    106.31  3.000
 MYW  H3   C5   S    107.10  3.000
 MYW  H4   C5   C4   111.17  3.000
 MYW  H3   C5   C4   111.85  3.000
 MYW  S    C5   C4   111.31  3.000
 MYW  N01  S    O1   107.01  3.000
 MYW  N01  S    C5   106.83  3.000
 MYW  O1   S    C5   108.43  3.000
 MYW  N01  S    O2   107.00  3.000
 MYW  O1   S    O2   119.03  3.000
 MYW  C5   S    O2   107.94  3.000
 MYW  H6   N01  H5   111.34  3.000
 MYW  H6   N01  S    113.87  3.000
 MYW  H5   N01  S    113.80  3.000
 MYW  H8   C3   H7   106.90  3.000
 MYW  H8   C3   C7   106.99  3.000
 MYW  H7   C3   C7   107.93  3.000
 MYW  H8   C3   C4   110.61  3.000
 MYW  H7   C3   C4   110.03  3.000
 MYW  C7   C3   C4   114.09  3.000
 MYW  B8   C7   C11  105.91  3.000
 MYW  B8   C7   B3    61.31  3.000
 MYW  C11  C7   B3   104.92  3.000
 MYW  B8   C7   B2   106.85  3.000
 MYW  C11  C7   B2    58.75  3.000
 MYW  B3   C7   B2    57.96  3.000
 MYW  B8   C7   C3   126.05  3.000
 MYW  C11  C7   C3   119.79  3.000
 MYW  B3   C7   C3   124.50  3.000
 MYW  B2   C7   C3   120.28  3.000
 MYW  B1   B2   B6    61.01  3.000
 MYW  B1   B2   C11  107.79  3.000
 MYW  B6   B2   C11   58.45  3.000
 MYW  C11  B2   B3   107.38  3.000
 MYW  B1   B2   B3    59.92  3.000
 MYW  B6   B2   B3   107.80  3.000
 MYW  C11  B2   C7    57.37  3.000
 MYW  B1   B2   C7   109.51  3.000
 MYW  B6   B2   C7   105.32  3.000
 MYW  B3   B2   C7    62.38  3.000
 MYW  B4   B3   B8    59.50  3.000
 MYW  B4   B3   B1    60.72  3.000
 MYW  B8   B3   B1   107.33  3.000
 MYW  B4   B3   B2   106.03  3.000
 MYW  B8   B3   B2   103.73  3.000
 MYW  B1   B3   B2    59.44  3.000
 MYW  B4   B3   C7   104.02  3.000
 MYW  B8   B3   C7    55.69  3.000
 MYW  B1   B3   C7   106.99  3.000
 MYW  B2   B3   C7    59.66  3.000
 MYW  B10  C11  B6    63.94  3.000
 MYW  B6   C11  B2    62.26  3.000
 MYW  B10  C11  B2   114.01  3.000
 MYW  B6   C11  C7   113.59  3.000
 MYW  B2   C11  C7    63.88  3.000
 MYW  B10  C11  C7   109.29  3.000
 MYW  B5   B6   B10   60.60  3.000
 MYW  B5   B6   B1    64.45  3.000
 MYW  B10  B6   B1   110.57  3.000
 MYW  B1   B6   C11  106.85  3.000
 MYW  B5   B6   C11  106.64  3.000
 MYW  B10  B6   C11   56.90  3.000
 MYW  B1   B6   B2    59.01  3.000
 MYW  C11  B6   B2    59.29  3.000
 MYW  B5   B6   B2   110.22  3.000
 MYW  B10  B6   B2   105.96  3.000
 MYW  B4   B1   B5    57.19  3.000
 MYW  B5   B1   B6    57.42  3.000
 MYW  B4   B1   B6   103.34  3.000
 MYW  B6   B1   B3   107.56  3.000
 MYW  B5   B1   B3   106.07  3.000
 MYW  B4   B1   B3    60.15  3.000
 MYW  B6   B1   B2    59.98  3.000
 MYW  B5   B1   B2   105.43  3.000
 MYW  B4   B1   B2   106.51  3.000
 MYW  B3   B1   B2    60.64  3.000
 MYW  B9   B10  B5    59.49  3.000
 MYW  B9   B10  B6   108.76  3.000
 MYW  B5   B10  B6    59.46  3.000
 MYW  B9   B10  C11  111.89  3.000
 MYW  B5   B10  C11  107.53  3.000
 MYW  B6   B10  C11   59.16  3.000
 MYW  B4   B5   B9    61.71  3.000
 MYW  B4   B5   B10  105.27  3.000
 MYW  B9   B5   B10   59.35  3.000
 MYW  B4   B5   B1    58.27  3.000
 MYW  B9   B5   B1   109.10  3.000
 MYW  B10  B5   B1   105.19  3.000
 MYW  B1   B5   B6    58.13  3.000
 MYW  B4   B5   B6   104.79  3.000
 MYW  B9   B5   B6   109.04  3.000
 MYW  B10  B5   B6    59.94  3.000
 MYW  B4   B9   B8    59.84  3.000
 MYW  B4   B9   B5    59.23  3.000
 MYW  B8   B9   B5   106.35  3.000
 MYW  B4   B9   B10  104.78  3.000
 MYW  B8   B9   B10  100.74  3.000
 MYW  B5   B9   B10   61.17  3.000
 MYW  B4   B8   B9    61.12  3.000
 MYW  B4   B8   B3    58.98  3.000
 MYW  B9   B8   B3   110.87  3.000
 MYW  B4   B8   C7   109.45  3.000
 MYW  B9   B8   C7   111.55  3.000
 MYW  B3   B8   C7    63.00  3.000
 MYW  B8   B4   B9    59.05  3.000
 MYW  B8   B4   B5   105.59  3.000
 MYW  B9   B4   B5    59.05  3.000
 MYW  B8   B4   B1   107.67  3.000
 MYW  B9   B4   B1   112.02  3.000
 MYW  B5   B4   B1    64.54  3.000
 MYW  B8   B4   B3    61.52  3.000
 MYW  B9   B4   B3   111.27  3.000
 MYW  B5   B4   B3   111.13  3.000
 MYW  B1   B4   B3    59.13  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
 MYW  Var_01  B1   B3   B2   C7   137.61  30.0  1
 MYW  Var_02  B10  B6   B2   C7     0.62  30.0  1
 MYW  Var_03  B10  C11  B2   C7  -100.63  30.0  1
 MYW  Var_04  B9   B8   B3   C7   104.30  30.0  1
 MYW  Var_05  B6   B10  C11  C7  -107.50  30.0  1
 MYW  Var_06  B10  B9   B8   C7     0.05  30.0  1
 MYW  Var_07  B2   C7   C3   C4    -8.57  30.0  3
 MYW  Var_08  C7   C3   C4   C5   178.56  30.0  3
 MYW  Var_09  C4   C5   S    O2   -65.97  30.0  1
 MYW  Var_10  C3   C4   C5   S    172.87  30.0  1
 MYW  Var_11  H5   N01  S    O2   178.85  30.0  3

