# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 11:11:18 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)CCCSc1sc2ccccc2n1
#
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
 BTS  BTS  '3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonic acid'  ligand  27  17  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BTS
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
 BTS  C5   C  CR16   0  -0.256   2.2536   0.0074  -5.2869
 BTS  C4   C  CR16   0  -0.312   2.1546   0.0066  -3.9074
 BTS  C6   C  CR16   0  -0.269   1.1103   0.0068  -6.0909
 BTS  N3   N  N      0  -0.400   0.6350   0.0037  -1.9697
 BTS  C2   C  CR5    0  -0.098  -0.6289   0.0010  -1.7410
 BTS  S1   S  S2     0   0.245  -1.6721   0.0005  -3.1499
 BTS  C7A  C  CR56   0  -0.254  -0.2497   0.0039  -4.1441
 BTS  C3A  C  CR56   0   0.369   0.8889   0.0051  -3.3231
 BTS  C7   C  CR16   0  -0.275  -0.1558   0.0050  -5.5290
 BTS  S2   S  S2     0   0.092  -1.3830  -0.0024  -0.1800
 BTS  C1   C  CH2    0  -0.551   0.0657   0.0042   0.9180
 BTS  C8   C  CH2    0  -0.440  -0.4360   0.0022   2.3557
 BTS  C9   C  CH2    0  -0.627   0.7340  -0.0075   3.3244
 BTS  S3   S  S      0   1.402   0.2075  -0.0101   5.0487
 BTS  O2   O  OS     0  -0.769  -0.5947  -1.2377   5.2221
 BTS  O3   O  OS     0  -0.769  -0.5818   1.2247   5.2302
 BTS  O4   O  OS    -1  -0.766   1.4588  -0.0195   5.8320
 BTS  H5   H  HCR6   0   0.263   3.2310   0.0085  -5.7510
 BTS  H4   H  HCR6   0   0.267   3.0370   0.0071  -3.2809
 BTS  H6   H  HCR6   0   0.265   1.2125   0.0075  -7.1678
 BTS  H7   H  HCR6   0   0.276  -1.0391   0.0045  -6.1533
 BTS  H11  H  HCH2   0   0.286   0.6616   0.8919   0.7075
 BTS  H12  H  HCH2   0   0.286   0.6705  -0.8777   0.7080
 BTS  H81  H  HCH2   0   0.252  -1.0633  -0.8743   2.5288
 BTS  H82  H  HCH2   0   0.252  -1.0530   0.8850   2.5338
 BTS  H91  H  HCH2   0   0.265   1.3682   0.8705   3.1845
 BTS  H92  H  HCH2   0   0.265   1.3574  -0.8926   3.1793

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
 BTS  C5   C4   aromatic  1.383  0.020  1.383
 BTS  C5   C6   aromatic  1.398  0.020  1.398
 BTS  C5   H5   single    0.930  0.020  1.080
 BTS  C4   C3A  aromatic  1.394  0.020  1.394
 BTS  C4   H4   single    0.930  0.020  1.080
 BTS  C6   C7   aromatic  1.385  0.020  1.385
 BTS  C6   H6   single    0.930  0.020  1.080
 BTS  N3   C2   aromatic  1.284  0.020  1.284
 BTS  N3   C3A  aromatic  1.377  0.020  1.377
 BTS  C2   S1   aromatic  1.753  0.020  1.753
 BTS  C2   S2   single    1.734  0.020  1.734
 BTS  S1   C7A  aromatic  1.735  0.020  1.735
 BTS  C7A  C3A  aromatic  1.404  0.020  1.404
 BTS  C7A  C7   aromatic  1.388  0.020  1.388
 BTS  C7   H7   single    0.930  0.020  1.080
 BTS  S2   C1   single    1.818  0.020  1.818
 BTS  C1   C8   single    1.523  0.020  1.523
 BTS  C1   H11  single    0.970  0.020  1.090
 BTS  C1   H12  single    0.970  0.020  1.090
 BTS  C8   C9   single    1.519  0.020  1.519
 BTS  C8   H81  single    0.970  0.020  1.090
 BTS  C8   H82  single    0.970  0.020  1.090
 BTS  C9   S3   single    1.803  0.020  1.803
 BTS  C9   H91  single    0.970  0.020  1.090
 BTS  C9   H92  single    0.970  0.020  1.090
 BTS  S3   O2   deloc     1.477  0.020  1.477
 BTS  S3   O3   deloc     1.477  0.020  1.477
 BTS  S3   O4   deloc     1.476  0.020  1.476

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
 BTS  H5   C5   C6   119.48  3.000
 BTS  H5   C5   C4   119.51  3.000
 BTS  C6   C5   C4   121.01  3.000
 BTS  H4   C4   C3A  119.85  3.000
 BTS  H4   C4   C5   121.27  3.000
 BTS  C3A  C4   C5   118.88  3.000
 BTS  H6   C6   C7   119.36  3.000
 BTS  H6   C6   C5   119.69  3.000
 BTS  C7   C6   C5   120.95  3.000
 BTS  C3A  N3   C2   110.88  3.000
 BTS  S2   C2   S1   117.70  3.000
 BTS  S2   C2   N3   126.04  3.000
 BTS  S1   C2   N3   116.26  3.000
 BTS  C7A  S1   C2    88.44  3.000
 BTS  C7   C7A  C3A  121.92  3.000
 BTS  C7   C7A  S1   128.83  3.000
 BTS  C3A  C7A  S1   109.25  3.000
 BTS  C7A  C3A  N3   115.17  3.000
 BTS  C7A  C3A  C4   119.43  3.000
 BTS  N3   C3A  C4   125.40  3.000
 BTS  H7   C7   C7A  121.37  3.000
 BTS  H7   C7   C6   120.81  3.000
 BTS  C7A  C7   C6   117.81  3.000
 BTS  C1   S2   C2   101.37  3.000
 BTS  H12  C1   H11  108.57  3.000
 BTS  H12  C1   C8   111.33  3.000
 BTS  H11  C1   C8   111.32  3.000
 BTS  H12  C1   S2   108.84  3.000
 BTS  H11  C1   S2   108.79  3.000
 BTS  C8   C1   S2   107.92  3.000
 BTS  H82  C8   H81  107.38  3.000
 BTS  H82  C8   C9   109.66  3.000
 BTS  H81  C8   C9   109.65  3.000
 BTS  H82  C8   C1   109.83  3.000
 BTS  H81  C8   C1   109.88  3.000
 BTS  C9   C8   C1   110.39  3.000
 BTS  H92  C9   H91  107.64  3.000
 BTS  H92  C9   S3   107.01  3.000
 BTS  H91  C9   S3   107.05  3.000
 BTS  H92  C9   C8   111.11  3.000
 BTS  H91  C9   C8   111.13  3.000
 BTS  S3   C9   C8   112.64  3.000
 BTS  O4   S3   O3   113.15  3.000
 BTS  O4   S3   O2   113.13  3.000
 BTS  O3   S3   O2   112.97  3.000
 BTS  O4   S3   C9   105.07  3.000
 BTS  O3   S3   C9   105.81  3.000
 BTS  O2   S3   C9   105.79  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
 BTS  CONST_01  N3   C3A  C4   C5   180.00   0.0  0
 BTS  CONST_02  C7A  C3A  C4   C5     0.00   0.0  0
 BTS  CONST_03  C7A  C7   C6   C5     0.00   0.0  0
 BTS  CONST_04  C7   C6   C5   C4     0.00   0.0  0
 BTS  CONST_05  C2   N3   C3A  C4   180.00   0.0  0
 BTS  CONST_06  S1   C7A  C3A  C4   180.00   0.0  0
 BTS  CONST_07  C7   C7A  C3A  C4     0.00   0.0  0
 BTS  CONST_08  C3A  C4   C5   C6     0.00   0.0  0
 BTS  CONST_09  S1   C7A  C7   C6   180.00   0.0  0
 BTS  CONST_10  C3A  C7A  C7   C6     0.00   0.0  0
 BTS  CONST_11  C7A  S1   C2   N3     0.00   0.0  0
 BTS  CONST_12  S1   C7A  C3A  N3     0.00   0.0  0
 BTS  CONST_13  C7   C7A  C3A  N3   180.00   0.0  0
 BTS  CONST_14  C7A  C3A  N3   C2     0.00   0.0  0
 BTS  CONST_15  C3A  C7A  S1   C2     0.00   0.0  0
 BTS  CONST_16  C7   C7A  S1   C2   180.00   0.0  0
 BTS  CONST_17  C3A  N3   C2   S1     0.00   0.0  0
 BTS  CONST_18  S2   C2   S1   C7A  180.00   0.0  0
 BTS  CONST_19  S2   C2   N3   C3A  180.00   0.0  0
 BTS  CONST_20  H7   C7   C6   C5   180.00   0.0  0
 BTS  CONST_21  H6   C6   C5   C4   180.00   0.0  0
 BTS  CONST_22  H4   C4   C5   C6   180.00   0.0  0
 BTS  CONST_23  H5   C5   C4   C3A  180.00   0.0  0
 BTS  Var_01    C8   C1   S2   C2   179.99  30.0  3
 BTS  Var_02    C9   C8   C1   S2   179.39  30.0  3
 BTS  Var_03    S3   C9   C8   C1   179.99  30.0  3
 BTS  Var_04    O2   S3   C9   C8    60.08  30.0  3

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
 BTS  plan-1  C5   0.020
 BTS  plan-1  C4   0.020
 BTS  plan-1  C6   0.020
 BTS  plan-1  N3   0.020
 BTS  plan-1  C2   0.020
 BTS  plan-1  S1   0.020
 BTS  plan-1  C7A  0.020
 BTS  plan-1  C3A  0.020
 BTS  plan-1  C7   0.020
 BTS  plan-1  S2   0.020
 BTS  plan-1  H5   0.020
 BTS  plan-1  H4   0.020
 BTS  plan-1  H6   0.020
 BTS  plan-1  H7   0.020

