# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 13:40:41 2022
#   Inital geometry file: a 79 line input string
#   Ligand name: 6-methyl-2-(propylsulfonyl)thieno[3,2-d][1,2,3]diazaborinin-1(2H)-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[S](=O)(=O)N1N=Cc2sc(C)cc2B1O
#
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
 TDB  TDB  "6-METHYL-2(PROPANE-1-SULFONYL)-2H-THIENO[3,2-D][1,2,3]DIAZABORININ-1-OL"
  ligand  30  17  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_TDB
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
 TDB  S1    S  S2    0   0.257  -0.9742  -0.3158  -3.7396
 TDB  C7    C  CR5   0  -0.170   0.7318  -0.1908  -3.9755
 TDB  C8    C  CH3   0  -0.709   1.3228  -0.3187  -5.3404
 TDB  C12   C  CR15  0  -0.251   1.3782   0.0214  -2.7933
 TDB  C13   C  CR56  0  -0.056   0.5039   0.0890  -1.6754
 TDB  C14   C  CR56  0  -0.288  -0.8140  -0.0794  -2.0470
 TDB  C2    C  CR16  0  -0.098  -1.8818  -0.0579  -1.1019
 TDB  N2    N  N     0  -0.191  -1.7111   0.1400   0.1553
 TDB  N1    N  NR6   0  -0.495  -0.4574   0.3424   0.6126
 TDB  B1    B  B     0   0.578   0.7609   0.3047  -0.1850
 TDB  O1    O  OH1   0  -0.612   1.9556   0.4239   0.4363
 TDB  S15   S  S     0   1.376  -0.4273   0.6342   2.3045
 TDB  O15   O  OS    0  -0.635  -1.8010   0.7816   2.7448
 TDB  O16   O  OS    0  -0.642   0.5024   1.7252   2.5329
 TDB  C15   C  CH2   0  -0.612   0.2361  -0.8853   2.9668
 TDB  C16   C  CH2   0  -0.441   0.4432  -0.7825   4.4734
 TDB  C17   C  CH3   0  -0.661   0.9432  -2.1102   5.0274
 TDB  H81   H  HCH3  0   0.255   0.5626  -0.4479  -6.1085
 TDB  H82   H  HCH3  0   0.265   1.9022   0.5695  -5.5919
 TDB  H83   H  HCH3  0   0.265   1.9934  -1.1768  -5.3896
 TDB  H12   H  HCR5  0   0.266   2.4538   0.1250  -2.7344
 TDB  H2    H  HCR6  0   0.291  -2.9066  -0.2099  -1.4166
 TDB  HO1   H  HOH1  0   0.495   2.7085   0.3409  -0.1561
 TDB  H151  H  HCH2  0   0.307   1.1743  -1.0905   2.4506
 TDB  H152  H  HCH2  0   0.303  -0.4825  -1.6656   2.7094
 TDB  H161  H  HCH2  0   0.250  -0.4929  -0.5078   4.9622
 TDB  H162  H  HCH2  0   0.252   1.1662   0.0046   4.6917
 TDB  H171  H  HCH3  0   0.243   1.1082  -2.0374   6.1016
 TDB  H172  H  HCH3  0   0.230   0.2214  -2.9086   4.8529
 TDB  H173  H  HCH3  0   0.230   1.8857  -2.4017   4.5630

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
 TDB  S1   C7    aromatic  1.727  0.020  1.727
 TDB  S1   C14   aromatic  1.717  0.020  1.717
 TDB  C7   C8    single    1.493  0.020  1.493
 TDB  C7   C12   aromatic  1.364  0.020  1.364
 TDB  C8   H81   single    0.970  0.020  1.090
 TDB  C8   H82   single    0.970  0.020  1.090
 TDB  C8   H83   single    0.970  0.020  1.090
 TDB  C12  C13   aromatic  1.421  0.020  1.421
 TDB  C12  H12   single    0.930  0.020  1.080
 TDB  C13  C14   aromatic  1.380  0.020  1.380
 TDB  C13  B1    single    1.528  0.020  1.528
 TDB  C14  C2    single    1.426  0.020  1.426
 TDB  C2   N2    double    1.284  0.020  1.284
 TDB  C2   H2    single    0.930  0.020  1.080
 TDB  N2   N1    single    1.350  0.020  1.350
 TDB  N1   B1    single    1.457  0.020  1.457
 TDB  N1   S15   single    1.717  0.020  1.717
 TDB  B1   O1    single    1.352  0.020  1.352
 TDB  O1   HO1   single    0.850  0.020  0.980
 TDB  S15  O15   double    1.450  0.020  1.450
 TDB  S15  O16   double    1.452  0.020  1.452
 TDB  S15  C15   single    1.785  0.020  1.785
 TDB  C15  C16   single    1.524  0.020  1.524
 TDB  C15  H151  single    0.970  0.020  1.090
 TDB  C15  H152  single    0.970  0.020  1.090
 TDB  C16  C17   single    1.523  0.020  1.523
 TDB  C16  H161  single    0.970  0.020  1.090
 TDB  C16  H162  single    0.970  0.020  1.090
 TDB  C17  H171  single    0.970  0.020  1.090
 TDB  C17  H172  single    0.970  0.020  1.090
 TDB  C17  H173  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
 TDB  C14   S1   C7     91.86  3.000
 TDB  C12   C7   C8    128.18  3.000
 TDB  C12   C7   S1    111.16  3.000
 TDB  C8    C7   S1    120.65  3.000
 TDB  H83   C8   H82   107.70  3.000
 TDB  H83   C8   H81   107.72  3.000
 TDB  H82   C8   H81   107.77  3.000
 TDB  H83   C8   C7    110.63  3.000
 TDB  H82   C8   C7    110.58  3.000
 TDB  H81   C8   C7    112.27  3.000
 TDB  H12   C12  C13   124.36  3.000
 TDB  H12   C12  C7    122.21  3.000
 TDB  C13   C12  C7    113.43  3.000
 TDB  B1    C13  C14   116.15  3.000
 TDB  B1    C13  C12   132.12  3.000
 TDB  C14   C13  C12   111.73  3.000
 TDB  C2    C14  C13   122.34  3.000
 TDB  C2    C14  S1    125.85  3.000
 TDB  C13   C14  S1    111.81  3.000
 TDB  H2    C2   N2    115.59  3.000
 TDB  H2    C2   C14   120.93  3.000
 TDB  N2    C2   C14   123.48  3.000
 TDB  N1    N2   C2    118.57  3.000
 TDB  S15   N1   B1    121.96  3.000
 TDB  S15   N1   N2    112.06  3.000
 TDB  B1    N1   N2    125.97  3.000
 TDB  O1    B1   N1    119.02  3.000
 TDB  O1    B1   C13   127.55  3.000
 TDB  N1    B1   C13   113.40  3.000
 TDB  HO1   O1   B1    113.65  3.000
 TDB  C15   S15  O16   110.08  3.000
 TDB  C15   S15  O15   109.02  3.000
 TDB  O16   S15  O15   118.86  3.000
 TDB  C15   S15  N1    103.14  3.000
 TDB  O16   S15  N1    107.10  3.000
 TDB  O15   S15  N1    107.45  3.000
 TDB  H152  C15  H151  108.68  3.000
 TDB  H152  C15  C16   111.76  3.000
 TDB  H151  C15  C16   111.33  3.000
 TDB  H152  C15  S15   106.04  3.000
 TDB  H151  C15  S15   107.71  3.000
 TDB  C16   C15  S15   111.08  3.000
 TDB  H162  C16  H161  107.30  3.000
 TDB  H162  C16  C17   109.79  3.000
 TDB  H161  C16  C17   109.77  3.000
 TDB  H162  C16  C15   109.66  3.000
 TDB  H161  C16  C15   110.07  3.000
 TDB  C17   C16  C15   110.20  3.000
 TDB  H173  C17  H172  107.95  3.000
 TDB  H173  C17  H171  107.87  3.000
 TDB  H172  C17  H171  107.88  3.000
 TDB  H173  C17  C16   111.22  3.000
 TDB  H172  C17  C16   111.27  3.000
 TDB  H171  C17  C16   110.50  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
 TDB  CONST_01  C13   C12  C7   S1      0.00   0.0  0
 TDB  CONST_02  C12   C13  C14  S1      0.00   0.0  0
 TDB  CONST_03  C13   C14  S1   C7      0.00   0.0  0
 TDB  CONST_04  C14   C13  C12  C7      0.00   0.0  0
 TDB  CONST_05  C14   S1   C7   C12     0.00   0.0  0
 TDB  CONST_06  C14   S1   C7   C8    180.00   0.0  0
 TDB  CONST_07  C13   C12  C7   C8    180.00   0.0  0
 TDB  CONST_08  H12   C12  C7   S1    180.00   0.0  0
 TDB  CONST_09  H12   C12  C13  C14   180.00   0.0  0
 TDB  CONST_10  H12   C12  C13  B1      0.00   0.0  0
 TDB  Var_01    O15   S15  N1   N2     -8.50  30.0  3
 TDB  Var_02    O16   S15  N1   N2   -137.26  30.0  3
 TDB  Var_03    C15   S15  N1   N2    106.60  30.0  3
 TDB  Var_04    O15   S15  N1   B1    172.51  30.0  3
 TDB  Var_05    O16   S15  N1   B1     43.76  30.0  3
 TDB  Var_06    C15   S15  N1   B1    -72.39  30.0  3
 TDB  Var_07    H81   C8   C7   S1      2.42  30.0  2
 TDB  Var_08    H82   C8   C7   S1    122.82  30.0  2
 TDB  Var_09    H83   C8   C7   S1   -117.95  30.0  2
 TDB  Var_10    H81   C8   C7   C12  -177.84  30.0  2
 TDB  Var_11    H82   C8   C7   C12   -57.44  30.0  2
 TDB  Var_12    H83   C8   C7   C12    61.79  30.0  2
 TDB  Var_13    C16   C15  S15  N1    175.61  30.0  3
 TDB  Var_14    H151  C15  S15  N1     53.44  30.0  3
 TDB  Var_15    H152  C15  S15  N1    -62.77  30.0  3
 TDB  Var_16    C17   C16  C15  S15   177.19  30.0  3
 TDB  Var_17    C16   C15  S15  O15   -70.43  30.0  3
 TDB  Var_18    C16   C15  S15  O16    61.61  30.0  3
 TDB  Var_19    H161  C16  C15  S15    55.98  30.0  3
 TDB  Var_20    H162  C16  C15  S15   -61.84  30.0  3
 TDB  Var_21    H151  C15  S15  O15   167.40  30.0  3
 TDB  Var_22    H152  C15  S15  O15    51.19  30.0  3
 TDB  Var_23    H151  C15  S15  O16   -60.56  30.0  3
 TDB  Var_24    H152  C15  S15  O16  -176.77  30.0  3
 TDB  Var_25    H171  C17  C16  C15   179.09  30.0  3
 TDB  Var_26    H172  C17  C16  C15   -61.09  30.0  3
 TDB  Var_27    H173  C17  C16  C15    59.31  30.0  3
 TDB  Var_28    H151  C15  C16  C17   -62.77  30.0  1
 TDB  Var_29    H152  C15  C16  C17    58.97  30.0  1

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 TDB  plan-1  S1   0.020
 TDB  plan-1  C7   0.020
 TDB  plan-1  C8   0.020
 TDB  plan-1  C12  0.020
 TDB  plan-1  C13  0.020
 TDB  plan-1  C14  0.020
 TDB  plan-1  C2   0.020
 TDB  plan-1  N2   0.020
 TDB  plan-1  N1   0.020
 TDB  plan-1  B1   0.020
 TDB  plan-1  O1   0.020
 TDB  plan-1  S15  0.020
 TDB  plan-1  H12  0.020
 TDB  plan-1  H2   0.020

