# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 30 03:23:28 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: N-[(1E)-3-oxoprop-1-en-1-yl]-3-sulfino-D-valine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)([C@@H](N\C=C\C=O)C(O)=O)[S](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
 TSL  TSL  N-[(1E)-3-oxoprop-1-en-1-yl]-3-sulfino-D-valine  ligand  28  15  .  2022-03-23  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TSL
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
 TSL  C14   C  CH3   0  -0.632   0.9573  -1.1526  -1.7506
 TSL  C2    C  CT    0  -0.315   1.4330  -0.0872  -0.7731
 TSL  S1    S  S3    0   1.010   2.1519  -0.8772   0.7434
 TSL  O12   O  OH1   0  -0.734   3.1780  -1.8605  -0.0782
 TSL  O13   O  O     0  -0.727   1.0712  -1.7425   1.2931
 TSL  C20   C  CH3   0  -0.658   2.5185   0.7922  -1.3850
 TSL  C3    C  CH1   0  -0.190   0.2328   0.7985  -0.3579
 TSL  C9    C  C     0   0.567   0.6238   1.8284   0.6963
 TSL  O11   O  OH1   0  -0.571   0.5676   3.0659   0.2491
 TSL  O10   O  O     0  -0.423   0.9338   1.5160   1.8184
 TSL  N4    N  NH1   0  -0.591  -0.9034   0.0528   0.1164
 TSL  C5    C  C1    0   0.078  -2.1347   0.2032  -0.3735
 TSL  C6    C  C1    0  -0.462  -3.2516  -0.4579   0.0381
 TSL  C7    C  C1    0   0.118  -4.4890  -0.1697  -0.6168
 TSL  O8    O  O     0  -0.468  -5.5719  -0.6790  -0.3670
 TSL  H141  H  HCH3  0   0.255   0.3062  -1.8887  -1.2826
 TSL  H142  H  HCH3  0   0.255   0.3925  -0.6733  -2.5527
 TSL  H143  H  HCH3  0   0.263   1.7990  -1.6699  -2.2052
 TSL  H12   H  HOH1  0   0.496   4.0256  -1.8783   0.3893
 TSL  H201  H  HCH3  0   0.265   2.1002   1.3588  -2.2182
 TSL  H202  H  HCH3  0   0.255   2.9465   1.5050  -0.6776
 TSL  H203  H  HCH3  0   0.269   3.3330   0.1870  -1.7779
 TSL  H3    H  HCH1  0   0.318  -0.0746   1.3181  -1.2681
 TSL  H11   H  HOH1  0   0.491   0.8156   3.6933   0.9473
 TSL  HN4   H  HNH1  0   0.413  -0.7432  -0.6219   0.8530
 TSL  H5    H  H     0   0.295  -2.2179   0.9261  -1.1802
 TSL  H6    H  H     0   0.259  -3.2158  -1.1864   0.8400
 TSL  H7    H  H     0   0.165  -4.4093   0.5922  -1.4174

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
 TSL  C14  C2    single  1.522  0.020  1.522
 TSL  C14  H141  single  0.970  0.020  1.090
 TSL  C14  H142  single  0.970  0.020  1.090
 TSL  C14  H143  single  0.970  0.020  1.090
 TSL  C2   S1    single  1.855  0.020  1.855
 TSL  C2   C20   single  1.525  0.020  1.525
 TSL  C2   C3    single  1.548  0.020  1.548
 TSL  S1   O12   single  1.642  0.020  1.642
 TSL  S1   O13   double  1.490  0.020  1.490
 TSL  O12  H12   single  0.850  0.020  0.980
 TSL  C20  H201  single  0.970  0.020  1.090
 TSL  C20  H202  single  0.970  0.020  1.090
 TSL  C20  H203  single  0.970  0.020  1.090
 TSL  C3   C9    single  1.525  0.020  1.525
 TSL  C3   N4    single  1.439  0.020  1.439
 TSL  C3   H3    single  0.970  0.020  1.090
 TSL  C9   O11   single  1.317  0.020  1.317
 TSL  C9   O10   double  1.205  0.020  1.205
 TSL  O11  H11   single  0.850  0.020  0.980
 TSL  N4   C5    single  1.334  0.020  1.334
 TSL  N4   HN4   single  0.860  0.020  1.020
 TSL  C5   C6    double  1.362  0.020  1.362
 TSL  C5   H5    single  0.930  0.020  1.080
 TSL  C6   C7    single  1.429  0.020  1.429
 TSL  C6   H6    single  0.930  0.020  1.080
 TSL  C7   O8    double  1.223  0.020  1.223
 TSL  C7   H7    single  0.930  0.020  1.080

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
 TSL  H143  C14  H142  107.59  3.000
 TSL  H143  C14  H141  108.73  3.000
 TSL  H142  C14  H141  107.66  3.000
 TSL  H143  C14  C2    111.07  3.000
 TSL  H142  C14  C2    109.04  3.000
 TSL  H141  C14  C2    112.59  3.000
 TSL  C3    C2   C20   109.23  3.000
 TSL  C3    C2   S1    108.96  3.000
 TSL  C20   C2   S1    107.33  3.000
 TSL  C3    C2   C14   109.29  3.000
 TSL  C20   C2   C14   111.61  3.000
 TSL  S1    C2   C14   110.37  3.000
 TSL  O13   S1   O12   106.87  3.000
 TSL  O13   S1   C2    105.54  3.000
 TSL  O12   S1   C2     95.06  3.000
 TSL  H12   O12  S1    108.45  3.000
 TSL  H203  C20  H202  107.68  3.000
 TSL  H203  C20  H201  107.47  3.000
 TSL  H202  C20  H201  107.82  3.000
 TSL  H203  C20  C2    110.91  3.000
 TSL  H202  C20  C2    113.30  3.000
 TSL  H201  C20  C2    109.45  3.000
 TSL  H3    C3   N4    107.39  3.000
 TSL  H3    C3   C9    109.09  3.000
 TSL  N4    C3   C9    108.94  3.000
 TSL  H3    C3   C2    105.48  3.000
 TSL  N4    C3   C2    113.82  3.000
 TSL  C9    C3   C2    111.90  3.000
 TSL  O10   C9   O11   124.79  3.000
 TSL  O10   C9   C3    122.32  3.000
 TSL  O11   C9   C3    112.89  3.000
 TSL  H11   O11  C9    110.62  3.000
 TSL  HN4   N4   C5    119.27  3.000
 TSL  HN4   N4   C3    117.41  3.000
 TSL  C5    N4   C3    123.32  3.000
 TSL  H5    C5   C6    119.00  3.000
 TSL  H5    C5   N4    114.74  3.000
 TSL  C6    C5   N4    126.27  3.000
 TSL  H6    C6   C7    120.20  3.000
 TSL  H6    C6   C5    121.52  3.000
 TSL  C7    C6   C5    118.28  3.000
 TSL  H7    C7   O8    119.86  3.000
 TSL  H7    C7   C6    114.04  3.000
 TSL  O8    C7   C6    126.10  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
 TSL  CONST_01  H11   O11  C9  C3    180.00   0.0  0
 TSL  Var_01    C7    C6   C5  N4   -179.52   0.0  2
 TSL  Var_02    O12   S1   C2  C14    51.91  30.0  3
 TSL  Var_03    C6    C5   N4  C3   -179.26  30.0  2
 TSL  Var_04    O8    C7   C6  C5    179.77  30.0  2
 TSL  Var_05    H201  C20  C2  C14    65.08  30.0  3
 TSL  Var_06    H141  C14  C2  S1     51.28  30.0  3

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
 TSL  chir_02  C3  C2  C9  N4  positiv

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
 TSL  plan-1  C3   0.020
 TSL  plan-1  C9   0.020
 TSL  plan-1  O11  0.020
 TSL  plan-1  O10  0.020
 TSL  plan-1  H11  0.020
 TSL  plan-2  C2   0.020
 TSL  plan-2  S1   0.020
 TSL  plan-2  O12  0.020
 TSL  plan-2  O13  0.020
 TSL  plan-3  N4   0.020
 TSL  plan-3  C5   0.020
 TSL  plan-3  C6   0.020
 TSL  plan-3  C7   0.020
 TSL  plan-3  H5   0.020
 TSL  plan-3  H6   0.020
 TSL  plan-4  C6   0.020
 TSL  plan-4  C7   0.020
 TSL  plan-4  O8   0.020
 TSL  plan-4  H7   0.020

