# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 08:48:08 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: (2S,3R)-2-benzyl-3-sulfanylbutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](S)[C@@H](Cc1ccccc1)C(O)=O
#
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
 BTW  BTW  '(2S,3R)-2-benzyl-3-sulfanylbutanoic acid'  ligand  28  14  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BTW
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
 BTW  C1   C  CH2   0  -0.496   0.1019  -0.9658  -0.5094
 BTW  O1   O  O     0  -0.434  -0.9525   1.7643  -0.7534
 BTW  C2   C  CH1   0  -0.324  -0.8625  -0.3023   0.4782
 BTW  C3   C  CH1   0  -0.390  -2.2948  -0.8654   0.3889
 BTW  C4   C  CH3   0  -0.639  -3.2416  -0.2546   1.4118
 BTW  C5   C  CR6   0   0.125   1.5290  -0.5529  -0.2707
 BTW  C6   C  CR16  0  -0.307   2.2443  -1.0804   0.8040
 BTW  C7   C  CR16  0  -0.239   3.5522  -0.6888   1.0509
 BTW  C8   C  CR16  0  -0.272   4.1686   0.2420   0.2232
 BTW  C10  C  CR16  0  -0.309   2.1581   0.3771  -1.0942
 BTW  C9   C  CR16  0  -0.239   3.4680   0.7724  -0.8510
 BTW  C11  C  C     0   0.553  -0.8480   1.1998   0.3075
 BTW  O2   O  OH1   0  -0.585  -0.7199   1.8431   1.4611
 BTW  S1   S  S2    0  -0.223  -3.0250  -0.8337  -1.2848
 BTW  H1   H  HCH2  0   0.259   0.0050  -2.0485  -0.3924
 BTW  H1A  H  HCH2  0   0.259  -0.1970  -0.7320  -1.5313
 BTW  H2   H  HCH1  0   0.283  -0.5233  -0.5332   1.4926
 BTW  H3   H  HCH1  0   0.302  -2.2058  -1.9352   0.5938
 BTW  H4   H  HCH3  0   0.233  -3.4682   0.7887   1.1863
 BTW  H4A  H  HCH3  0   0.250  -4.1837  -0.7999   1.4287
 BTW  H4B  H  HCH3  0   0.241  -2.8075  -0.2976   2.4123
 BTW  H6   H  HCR6  0   0.248   1.7727  -1.8109   1.4523
 BTW  H7   H  HCR6  0   0.253   4.0930  -1.1131   1.8872
 BTW  H8   H  HCR6  0   0.254   5.1891   0.5482   0.4132
 BTW  H10  H  HCR6  0   0.247   1.6200   0.7945  -1.9364
 BTW  H9   H  HCR6  0   0.254   3.9419   1.4941  -1.5042
 BTW  HO2  H  HOH1  0   0.479  -0.7383   2.8008   1.3100
 BTW  HS1  H  HSH1  0   0.218  -3.2379   0.4842  -1.3680

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
 BTW  C1   C2   single    1.532  0.020  1.532
 BTW  C1   C5   single    1.505  0.020  1.505
 BTW  O1   C11  double    1.206  0.020  1.206
 BTW  C2   C3   single    1.542  0.020  1.542
 BTW  C2   C11  single    1.512  0.020  1.512
 BTW  C3   C4   single    1.522  0.020  1.522
 BTW  C3   S1   single    1.826  0.020  1.826
 BTW  C5   C6   aromatic  1.395  0.020  1.395
 BTW  C5   C10  aromatic  1.392  0.020  1.392
 BTW  C6   C7   aromatic  1.387  0.020  1.387
 BTW  C7   C8   aromatic  1.390  0.020  1.390
 BTW  C8   C9   aromatic  1.388  0.020  1.388
 BTW  C10  C9   aromatic  1.390  0.020  1.390
 BTW  C11  O2   single    1.327  0.020  1.327
 BTW  C1   H1   single    0.970  0.020  1.090
 BTW  C1   H1A  single    0.970  0.020  1.090
 BTW  C2   H2   single    0.970  0.020  1.090
 BTW  C3   H3   single    0.970  0.020  1.090
 BTW  C4   H4   single    0.970  0.020  1.090
 BTW  C4   H4A  single    0.970  0.020  1.090
 BTW  C4   H4B  single    0.970  0.020  1.090
 BTW  C6   H6   single    0.930  0.020  1.080
 BTW  C7   H7   single    0.930  0.020  1.080
 BTW  C8   H8   single    0.930  0.020  1.080
 BTW  C10  H10  single    0.930  0.020  1.080
 BTW  C9   H9   single    0.930  0.020  1.080
 BTW  O2   HO2  single    0.850  0.020  0.980
 BTW  S1   HS1  single    1.200  0.020  1.300

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
 BTW  H1A  C1   H1   106.76  3.000
 BTW  H1A  C1   C5   110.48  3.000
 BTW  H1   C1   C5   109.80  3.000
 BTW  H1A  C1   C2   109.81  3.000
 BTW  H1   C1   C2   107.71  3.000
 BTW  C5   C1   C2   112.09  3.000
 BTW  H2   C2   C11  108.14  3.000
 BTW  H2   C2   C3   105.35  3.000
 BTW  C11  C2   C3   111.42  3.000
 BTW  H2   C2   C1   108.13  3.000
 BTW  C11  C2   C1   110.59  3.000
 BTW  C3   C2   C1   112.92  3.000
 BTW  H3   C3   S1   102.79  3.000
 BTW  H3   C3   C4   108.51  3.000
 BTW  S1   C3   C4   111.12  3.000
 BTW  H3   C3   C2   105.73  3.000
 BTW  S1   C3   C2   114.72  3.000
 BTW  C4   C3   C2   113.11  3.000
 BTW  H4B  C4   H4A  108.07  3.000
 BTW  H4B  C4   H4   108.05  3.000
 BTW  H4A  C4   H4   107.60  3.000
 BTW  H4B  C4   C3   110.66  3.000
 BTW  H4A  C4   C3   110.35  3.000
 BTW  H4   C4   C3   111.96  3.000
 BTW  C10  C5   C6   118.46  3.000
 BTW  C10  C5   C1   121.20  3.000
 BTW  C6   C5   C1   120.33  3.000
 BTW  H6   C6   C7   119.58  3.000
 BTW  H6   C6   C5   119.49  3.000
 BTW  C7   C6   C5   120.93  3.000
 BTW  H7   C7   C8   120.07  3.000
 BTW  H7   C7   C6   119.85  3.000
 BTW  C8   C7   C6   120.08  3.000
 BTW  H8   C8   C9   120.24  3.000
 BTW  H8   C8   C7   120.21  3.000
 BTW  C9   C8   C7   119.54  3.000
 BTW  H10  C10  C9   119.65  3.000
 BTW  H10  C10  C5   119.52  3.000
 BTW  C9   C10  C5   120.82  3.000
 BTW  H9   C9   C10  119.78  3.000
 BTW  H9   C9   C8   120.05  3.000
 BTW  C10  C9   C8   120.17  3.000
 BTW  O2   C11  C2   112.61  3.000
 BTW  O2   C11  O1   123.10  3.000
 BTW  C2   C11  O1   124.29  3.000
 BTW  HO2  O2   C11  109.97  3.000
 BTW  HS1  S1   C3    97.92  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
 BTW  CONST_01  C8   C7   C6   C5    0.00   0.0  0
 BTW  CONST_02  C8   C9   C10  C5    0.00   0.0  0
 BTW  CONST_03  C9   C10  C5   C6    0.00   0.0  0
 BTW  CONST_04  C9   C8   C7   C6    0.00   0.0  0
 BTW  CONST_05  C10  C5   C6   C7    0.00   0.0  0
 BTW  CONST_06  C10  C9   C8   C7    0.00   0.0  0
 BTW  CONST_07  C7   C6   C5   C1  180.00   0.0  0
 BTW  CONST_08  C9   C10  C5   C1  180.00   0.0  0
 BTW  CONST_09  H7   C7   C6   C5  180.00   0.0  0
 BTW  CONST_10  H9   C9   C10  C5  180.00   0.0  0
 BTW  CONST_11  H10  C10  C5   C6  180.00   0.0  0
 BTW  CONST_12  H8   C8   C7   C6  180.00   0.0  0
 BTW  CONST_13  H6   C6   C7   C8  180.00   0.0  0
 BTW  CONST_14  HO2  O2   C11  O1    0.00   0.0  0
 BTW  Var_01    C6   C5   C1   C2   75.52  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 BTW  chir_01  C2  C1  C3  C11  positiv
 BTW  chir_02  C3  S1  C2  C4   negativ

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
 BTW  plan-1  C1   0.020
 BTW  plan-1  C5   0.020
 BTW  plan-1  C6   0.020
 BTW  plan-1  C7   0.020
 BTW  plan-1  C8   0.020
 BTW  plan-1  C10  0.020
 BTW  plan-1  C9   0.020
 BTW  plan-1  H6   0.020
 BTW  plan-1  H7   0.020
 BTW  plan-1  H8   0.020
 BTW  plan-1  H10  0.020
 BTW  plan-1  H9   0.020
 BTW  plan-2  O1   0.020
 BTW  plan-2  C2   0.020
 BTW  plan-2  C11  0.020
 BTW  plan-2  O2   0.020
 BTW  plan-2  HO2  0.020

