# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 00:22:24 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: N-(propylsulfonyl)-D-threonine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[S](=O)(=O)N[C@H]([C@H](C)O)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
 0TH  0TH  N-(propylsulfonyl)-D-threonine  D-peptide  28  14  .  2022-03-09  2022-03-09
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0TH
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
 0TH  C15   C  C      0   0.443  -2.4239  -0.9076  -0.2793
 0TH  O1    O  O      0  -0.593  -2.3877  -1.7382   0.6487
 0TH  C1    C  CH1    0   0.044  -1.9184   1.5665  -0.0989
 0TH  O2    O  OH1    0  -0.671  -2.6445   1.6419   1.1115
 0TH  N4    N  NC1    0  -0.731  -0.3275  -0.0991   0.7600
 0TH  C5    C  CH1    0  -0.271  -1.3118   0.1727  -0.2913
 0TH  O4    O  OS     0  -0.685   1.6666  -1.3820   1.5343
 0TH  O3    O  OS     0  -0.677   0.9680  -1.6655  -0.8475
 0TH  C9    C  CH2    0  -0.600   2.0995   0.6068  -0.1649
 0TH  C8    C  CH2    0  -0.435   3.4950   0.1791  -0.5993
 0TH  C7    C  CH3    0  -0.661   4.3271   1.3904  -0.9977
 0TH  H1    H  HCH1   0   0.232  -2.6534   1.6972  -0.8962
 0TH  HO2   H  HOH1   0   0.441  -2.0158   1.5840   1.8396
 0TH  HN4   H  HNC1   0   0.396  -0.7705  -0.7169   1.4452
 0TH  H5    H  HCH1   0   0.258  -0.8311   0.1579  -1.2739
 0TH  H91   H  HCH2   0   0.288   1.5735   1.1130  -0.9772
 0TH  H92   H  HCH2   0   0.292   2.1320   1.2793   0.6937
 0TH  H81   H  HCH2   0   0.244   3.9880  -0.3539   0.2159
 0TH  H82   H  HCH2   0   0.246   3.4251  -0.5126  -1.4404
 0TH  H71   H  HCH3   0   0.228   4.4288   2.0932  -0.1697
 0TH  H72   H  HCH3   0   0.241   5.3283   1.0856  -1.3005
 0TH  H73   H  HCH3   0   0.227   3.8745   1.9242  -1.8346
 0TH  OXT   O  OC    -1  -0.600  -3.2586  -0.8279  -1.1955
 0TH  C3    C  CH3    0  -0.695  -0.8848   2.6764  -0.1989
 0TH  H31A  H  HCH3   0   0.227  -0.1434   2.6010   0.5981
 0TH  H32   H  HCH3   0   0.225  -0.3566   2.6357  -1.1531
 0TH  H33   H  HCH3   0   0.242  -1.3620   3.6543  -0.1262
 0TH  S1    S  S      0   1.344   1.1072  -0.7960   0.3197

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
 0TH  C15  O1    deloc   1.246  0.020  1.246
 0TH  C15  C5    single  1.551  0.020  1.551
 0TH  C1   O2    single  1.414  0.020  1.414
 0TH  C1   C5    single  1.532  0.020  1.532
 0TH  C1   C3    single  1.520  0.020  1.520
 0TH  C1   H1    single  0.970  0.020  1.090
 0TH  O2   HO2   single  0.850  0.020  0.980
 0TH  N4   C5    single  1.466  0.020  1.466
 0TH  N4   S1    single  1.655  0.020  1.655
 0TH  N4   HN4   single  0.890  0.020  1.040
 0TH  C5   H5    single  0.970  0.020  1.090
 0TH  C3   H31A  single  0.970  0.020  1.090
 0TH  C3   H32   single  0.970  0.020  1.090
 0TH  C3   H33   single  0.970  0.020  1.090
 0TH  S1   O4    double  1.460  0.020  1.460
 0TH  S1   O3    double  1.462  0.020  1.462
 0TH  S1   C9    single  1.785  0.020  1.785
 0TH  C9   C8    single  1.523  0.020  1.523
 0TH  C9   H91   single  0.970  0.020  1.090
 0TH  C9   H92   single  0.970  0.020  1.090
 0TH  C8   C7    single  1.523  0.020  1.523
 0TH  C8   H81   single  0.970  0.020  1.090
 0TH  C8   H82   single  0.970  0.020  1.090
 0TH  C7   H71   single  0.970  0.020  1.090
 0TH  C7   H72   single  0.970  0.020  1.090
 0TH  C7   H73   single  0.970  0.020  1.090
 0TH  C15  OXT   deloc   1.242  0.020  1.242

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
 0TH  OXT   C15  C5    115.57  3.000
 0TH  OXT   C15  O1    127.72  3.000
 0TH  C5    C15  O1    116.71  3.000
 0TH  H1    C1   C3    108.80  3.000
 0TH  H1    C1   C5    106.47  3.000
 0TH  C3    C1   C5    112.75  3.000
 0TH  H1    C1   O2    105.84  3.000
 0TH  C3    C1   O2    111.51  3.000
 0TH  C5    C1   O2    111.06  3.000
 0TH  HO2   O2   C1    107.98  3.000
 0TH  HN4   N4   S1    107.42  3.000
 0TH  HN4   N4   C5    107.55  3.000
 0TH  S1    N4   C5    118.01  3.000
 0TH  H5    C5   N4    110.29  3.000
 0TH  H5    C5   C1    107.40  3.000
 0TH  N4    C5   C1    110.16  3.000
 0TH  H5    C5   C15   108.22  3.000
 0TH  N4    C5   C15   110.30  3.000
 0TH  C1    C5   C15   110.42  3.000
 0TH  H92   C9   H91   108.30  3.000
 0TH  H92   C9   C8    111.73  3.000
 0TH  H91   C9   C8    111.06  3.000
 0TH  H92   C9   S1    106.69  3.000
 0TH  H91   C9   S1    107.36  3.000
 0TH  C8    C9   S1    111.48  3.000
 0TH  H82   C8   H81   107.16  3.000
 0TH  H82   C8   C7    109.73  3.000
 0TH  H81   C8   C7    109.70  3.000
 0TH  H82   C8   C9    109.83  3.000
 0TH  H81   C8   C9    109.75  3.000
 0TH  C7    C8   C9    110.61  3.000
 0TH  H73   C7   H72   107.75  3.000
 0TH  H73   C7   H71   107.80  3.000
 0TH  H72   C7   H71   107.79  3.000
 0TH  H73   C7   C8    111.30  3.000
 0TH  H72   C7   C8    110.63  3.000
 0TH  H71   C7   C8    111.40  3.000
 0TH  H33   C3   H32   107.67  3.000
 0TH  H33   C3   H31A  108.10  3.000
 0TH  H32   C3   H31A  107.89  3.000
 0TH  H33   C3   C1    110.66  3.000
 0TH  H32   C3   C1    111.06  3.000
 0TH  H31A  C3   C1    111.32  3.000
 0TH  C9    S1   O3    107.67  3.000
 0TH  C9    S1   O4    109.16  3.000
 0TH  O3    S1   O4    117.51  3.000
 0TH  C9    S1   N4    102.90  3.000
 0TH  O3    S1   N4    112.35  3.000
 0TH  O4    S1   N4    106.25  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
 0TH  Var_01  C8   C9  S1  N4   179.33  30.0  3
 0TH  Var_02  O4   S1  N4  C5  -160.12  30.0  3
 0TH  Var_03  C7   C8  C9  S1  -179.56  30.0  3
 0TH  Var_04  H71  C7  C8  C9    59.64  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
 0TH  chir_01  C1  O2  C5  C3   positiv
 0TH  chir_02  C5  N4  C1  C15  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
 0TH  plan-1  C15  0.020
 0TH  plan-1  O1   0.020
 0TH  plan-1  C5   0.020
 0TH  plan-1  OXT  0.020

