# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 04:11:41 2021
#   Inital geometry file: a 49 line input string
#   Ligand name: (2S)-2-amino-4-(methylsulfanyl)butan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSCC[C@H](N)CO
#
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
 UXS  UXS  (2S)-2-amino-4-(methylsulfanyl)butan-1-ol  ligand  21  8  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_UXS
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
 UXS  C01  C  CH2   0  -0.149  7.8193  -3.0220  19.7153
 UXS  O02  O  OH1   0  -0.673  6.4662  -3.3601  19.5048
 UXS  C03  C  CH1   0  -0.125  7.9325  -1.5563  20.1280
 UXS  C04  C  CH2   0  -0.403  7.4065  -0.6181  19.0438
 UXS  C05  C  CH2   0  -0.559  7.3974   0.8368  19.4865
 UXS  S06  S  S2    0  -0.047  6.7510   1.9780  18.2319
 UXS  C07  C  CH3   0  -0.768  4.9872   1.5912  18.3040
 UXS  N08  N  NH2   0  -0.790  9.3013  -1.1949  20.4678
 UXS  H1   H  HOH1  0   0.455  6.4274  -4.2751  19.2137
 UXS  H2   H  HCH1  0   0.223  7.3257  -1.4157  21.0304
 UXS  H3   H  HCH2  0   0.237  6.3986  -0.9280  18.7608
 UXS  H4   H  HCH2  0   0.218  8.0279  -0.7165  18.1466
 UXS  H5   H  HCH2  0   0.273  8.4101   1.1773  19.7025
 UXS  H6   H  HCH2  0   0.254  6.8143   0.9651  20.4021
 UXS  H7   H  HCH3  0   0.273  4.4819   2.2346  17.5859
 UXS  H8   H  HCH3  0   0.258  4.7871   0.5555  18.0359
 UXS  H9   H  HCH3  0   0.259  4.5835   1.7918  19.2958
 UXS  H10  H  HNH2  0   0.347  9.6446  -1.7943  21.2086
 UXS  H11  H  HNH2  0   0.336  9.9036  -1.3644  19.6697
 UXS  H13  H  HCH2  0   0.198  8.2642  -3.6391  20.5088
 UXS  H14  H  HCH2  0   0.183  8.4239  -3.1818  18.8102

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
 UXS  S06  C07  single  1.807  0.020  1.807
 UXS  S06  C05  single  1.815  0.020  1.815
 UXS  C04  C05  single  1.521  0.020  1.521
 UXS  C04  C03  single  1.527  0.020  1.527
 UXS  O02  C01  single  1.410  0.020  1.410
 UXS  C01  C03  single  1.527  0.020  1.527
 UXS  C03  N08  single  1.456  0.020  1.456
 UXS  O02  H1   single  0.850  0.020  0.980
 UXS  C03  H2   single  0.970  0.020  1.090
 UXS  C04  H3   single  0.970  0.020  1.090
 UXS  C04  H4   single  0.970  0.020  1.090
 UXS  C05  H5   single  0.970  0.020  1.090
 UXS  C05  H6   single  0.970  0.020  1.090
 UXS  C07  H7   single  0.970  0.020  1.090
 UXS  C07  H8   single  0.970  0.020  1.090
 UXS  C07  H9   single  0.970  0.020  1.090
 UXS  N08  H10  single  0.890  0.020  1.040
 UXS  N08  H11  single  0.890  0.020  1.040
 UXS  C01  H13  single  0.970  0.020  1.090
 UXS  C01  H14  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
 UXS  H14  C01  H13  106.86  3.000
 UXS  H14  C01  C03  108.72  3.000
 UXS  H13  C01  C03  108.28  3.000
 UXS  H14  C01  O02  111.69  3.000
 UXS  H13  C01  O02  111.19  3.000
 UXS  C03  C01  O02  109.97  3.000
 UXS  H1   O02  C01  108.19  3.000
 UXS  H2   C03  N08  107.24  3.000
 UXS  H2   C03  C04  108.35  3.000
 UXS  N08  C03  C04  109.70  3.000
 UXS  H2   C03  C01  107.72  3.000
 UXS  N08  C03  C01  111.78  3.000
 UXS  C04  C03  C01  111.86  3.000
 UXS  H4   C04  H3   106.61  3.000
 UXS  H4   C04  C05  109.12  3.000
 UXS  H3   C04  C05  109.97  3.000
 UXS  H4   C04  C03  109.32  3.000
 UXS  H3   C04  C03  109.13  3.000
 UXS  C05  C04  C03  112.52  3.000
 UXS  H6   C05  H5   107.04  3.000
 UXS  H6   C05  S06  108.37  3.000
 UXS  H5   C05  S06  105.75  3.000
 UXS  H6   C05  C04  111.06  3.000
 UXS  H5   C05  C04  110.55  3.000
 UXS  S06  C05  C04  113.73  3.000
 UXS  C07  S06  C05  100.68  3.000
 UXS  H9   C07  H8   109.35  3.000
 UXS  H9   C07  H7   108.64  3.000
 UXS  H8   C07  H7   108.33  3.000
 UXS  H9   C07  S06  111.01  3.000
 UXS  H8   C07  S06  111.93  3.000
 UXS  H7   C07  S06  107.47  3.000
 UXS  H11  N08  H10  105.98  3.000
 UXS  H11  N08  C03  109.47  3.000
 UXS  H10  N08  C03  110.03  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
 UXS  Var_01  S06  C05  C04  C03  -179.01  30.0  3
 UXS  Var_02  H7   C07  S06  C05   179.45  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
 UXS  chir_01  C03  C04  C01  N08  negativ

