# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 28 23:06:11 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: (3S)-3-(dioxidosulfanyl)-N-[(1Z)-3-oxoprop-1-en-1-yl]-4-(1H-1,2,3-triazol-1-yl)-D-valine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@](Cn1ccnn1)([C@@H](N\C=C/C=O)C(O)=O)[SH](=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
 TBE  TBE  (3S)-3-(dioxidosulfanyl)-N-[(1Z)-3-oxoprop-1-en-1-yl]-4-(1H-1,2,3-triazol-1-yl)-D-valine  ligand  34  20  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TBE
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
 TBE  S1    S  SH1   0   1.087  -5.4407  5.9190   2.3660
 TBE  O12   O  OS    0  -0.662  -4.3192  6.8038   2.6809
 TBE  O13   O  OS    0  -0.654  -6.4423  6.3741   1.4068
 TBE  C2    C  CT    0  -0.382  -4.7898  4.2923   1.7935
 TBE  C3    C  CH1   0  -0.190  -3.4208  3.9768   2.4384
 TBE  N4    N  NH1   0  -0.610  -2.3562  4.8305   1.9815
 TBE  C5    C  C1    0   0.076  -1.1626  4.3616   1.5851
 TBE  C20   C  CH3   0  -0.672  -5.8395  3.2419   2.1451
 TBE  C14   C  CH2   0  -0.260  -4.6580  4.4342   0.2606
 TBE  N15   N  NR5   0  -0.247  -4.3535  3.1775  -0.3819
 TBE  N16   N  N     0  -0.096  -3.1305  2.6679  -0.3497
 TBE  N17   N  N     0  -0.277  -3.1492  1.5494  -0.9844
 TBE  C18   C  CR15  0  -0.178  -4.3987  1.3215  -1.4420
 TBE  C19   C  CR15  0  -0.060  -5.1905  2.3691  -1.0582
 TBE  C9    C  C     0   0.600  -3.4455  3.9834   3.9667
 TBE  O10   O  OH1   0  -0.571  -2.3305  3.4782   4.4491
 TBE  O11   O  O     0  -0.429  -4.3471  4.4161   4.6381
 TBE  C6    C  C1    0  -0.475  -0.0369  5.0709   1.2913
 TBE  C7    C  C1    0   0.141   0.0804  6.4949   1.3946
 TBE  O8    O  O     0  -0.452   1.0872  7.1357   1.1334
 TBE  H3    H  HCH1  0   0.335  -3.1746  2.9559   2.1319
 TBE  HN4   H  HNH1  0   0.416  -2.4744  5.8166   2.1649
 TBE  H5    H  H     0   0.299  -1.1241  3.2854   1.4750
 TBE  H201  H  HCH3  0   0.275  -6.7887  3.4593   1.6548
 TBE  H202  H  HCH3  0   0.283  -5.5095  2.2579   1.8129
 TBE  H203  H  HCH3  0   0.283  -6.0209  3.1758   3.2155
 TBE  H141  H  HCH2  0   0.315  -5.6009  4.7773  -0.1575
 TBE  H142  H  HCH2  0   0.317  -3.8918  5.1577  -0.0118
 TBE  H18   H  HCR5  0   0.283  -4.6562  0.4444  -2.0112
 TBE  H19   H  HCR5  0   0.321  -6.2310  2.5952  -1.2146
 TBE  H10   H  HOH1  0   0.496  -2.3221  3.5256   5.4180
 TBE  H6    H  H     0   0.259   0.8247  4.5082   0.9572
 TBE  H7    H  H     0   0.161  -0.8219  7.0335   1.7418
 TBE  HS1   H  HSH1  0   0.268  -6.0877  5.5888   3.5077

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
 TBE  S1   O12   double    1.463  0.020  1.463
 TBE  S1   O13   double    1.460  0.020  1.460
 TBE  S1   C2    single    1.843  0.020  1.843
 TBE  C2   C3    single    1.546  0.020  1.546
 TBE  C2   C20   single    1.526  0.020  1.526
 TBE  C2   C14   single    1.545  0.020  1.545
 TBE  C3   N4    single    1.439  0.020  1.439
 TBE  C3   C9    single    1.528  0.020  1.528
 TBE  C3   H3    single    0.970  0.020  1.090
 TBE  N4   C5    single    1.342  0.020  1.342
 TBE  N4   HN4   single    0.860  0.020  1.020
 TBE  C5   C6    double    1.363  0.020  1.363
 TBE  C5   H5    single    0.930  0.020  1.080
 TBE  C20  H201  single    0.970  0.020  1.090
 TBE  C20  H202  single    0.970  0.020  1.090
 TBE  C20  H203  single    0.970  0.020  1.090
 TBE  C14  N15   single    1.444  0.020  1.444
 TBE  C14  H141  single    0.970  0.020  1.090
 TBE  C14  H142  single    0.970  0.020  1.090
 TBE  N15  N16   aromatic  1.325  0.020  1.325
 TBE  N15  C19   aromatic  1.346  0.020  1.346
 TBE  N16  N17   aromatic  1.286  0.020  1.286
 TBE  N17  C18   aromatic  1.350  0.020  1.350
 TBE  C18  C19   aromatic  1.368  0.020  1.368
 TBE  C18  H18   single    0.930  0.020  1.080
 TBE  C19  H19   single    0.930  0.020  1.080
 TBE  C9   O10   single    1.316  0.020  1.316
 TBE  C9   O11   double    1.205  0.020  1.205
 TBE  O10  H10   single    0.850  0.020  0.980
 TBE  C6   C7    single    1.433  0.020  1.433
 TBE  C6   H6    single    0.930  0.020  1.080
 TBE  C7   O8    double    1.222  0.020  1.222
 TBE  C7   H7    single    0.930  0.020  1.080
 TBE  HS1  S1    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
 TBE  HS1   S1   C2    102.45  3.000
 TBE  HS1   S1   O13   107.60  3.000
 TBE  C2    S1   O13   108.26  3.000
 TBE  HS1   S1   O12   109.43  3.000
 TBE  C2    S1   O12   109.27  3.000
 TBE  O13   S1   O12   118.62  3.000
 TBE  C14   C2   C20   110.51  3.000
 TBE  C14   C2   C3    110.92  3.000
 TBE  C20   C2   C3    111.88  3.000
 TBE  C14   C2   S1    104.91  3.000
 TBE  C20   C2   S1    107.04  3.000
 TBE  C3    C2   S1    111.30  3.000
 TBE  H3    C3   C9    106.73  3.000
 TBE  H3    C3   N4    107.35  3.000
 TBE  C9    C3   N4    109.08  3.000
 TBE  H3    C3   C2    105.83  3.000
 TBE  C9    C3   C2    113.70  3.000
 TBE  N4    C3   C2    113.68  3.000
 TBE  HN4   N4   C5    119.92  3.000
 TBE  HN4   N4   C3    115.78  3.000
 TBE  C5    N4   C3    122.99  3.000
 TBE  H5    C5   C6    117.79  3.000
 TBE  H5    C5   N4    114.14  3.000
 TBE  C6    C5   N4    128.06  3.000
 TBE  H203  C20  H202  107.19  3.000
 TBE  H203  C20  H201  108.03  3.000
 TBE  H202  C20  H201  107.86  3.000
 TBE  H203  C20  C2    112.54  3.000
 TBE  H202  C20  C2    110.06  3.000
 TBE  H201  C20  C2    110.98  3.000
 TBE  H142  C14  H141  107.73  3.000
 TBE  H142  C14  N15   108.58  3.000
 TBE  H141  C14  N15   106.65  3.000
 TBE  H142  C14  C2    111.68  3.000
 TBE  H141  C14  C2    109.67  3.000
 TBE  N15   C14  C2    112.31  3.000
 TBE  C19   N15  N16   110.80  3.000
 TBE  C19   N15  C14   127.97  3.000
 TBE  N16   N15  C14   121.23  3.000
 TBE  N17   N16  N15   108.00  3.000
 TBE  C18   N17  N16   109.12  3.000
 TBE  H18   C18  C19   129.31  3.000
 TBE  H18   C18  N17   122.55  3.000
 TBE  C19   C18  N17   108.14  3.000
 TBE  H19   C19  C18   132.82  3.000
 TBE  H19   C19  N15   123.23  3.000
 TBE  C18   C19  N15   103.94  3.000
 TBE  O11   C9   O10   124.60  3.000
 TBE  O11   C9   C3    124.82  3.000
 TBE  O10   C9   C3    110.57  3.000
 TBE  H10   O10  C9    110.79  3.000
 TBE  H6    C6   C7    118.29  3.000
 TBE  H6    C6   C5    116.99  3.000
 TBE  C7    C6   C5    124.72  3.000
 TBE  H7    C7   O8    118.93  3.000
 TBE  H7    C7   C6    116.08  3.000
 TBE  O8    C7   C6    124.99  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
 TBE  CONST_01  C18  N17  N16  N15     0.00   0.0  0
 TBE  CONST_02  N17  C18  C19  N15     0.00   0.0  0
 TBE  CONST_03  C18  C19  N15  N16     0.00   0.0  0
 TBE  CONST_04  C19  C18  N17  N16     0.00   0.0  0
 TBE  CONST_05  C19  N15  N16  N17     0.00   0.0  0
 TBE  CONST_06  N17  N16  N15  C14   180.00   0.0  0
 TBE  CONST_07  C18  C19  N15  C14   180.00   0.0  0
 TBE  CONST_08  H18  C18  C19  N15   180.00   0.0  0
 TBE  CONST_09  H19  C19  N15  N16   180.00   0.0  0
 TBE  CONST_10  H10  O10  C9   C3    180.00   0.0  0
 TBE  Var_01    N16  N15  C14  C2    -77.04  30.0  2
 TBE  Var_02    C7   C6   C5   N4      1.86   0.0  2
 TBE  Var_03    C6   C5   N4   C3   -171.28  30.0  2
 TBE  Var_04    O8   C7   C6   C5    179.94  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
 TBE  chir_01  C2  C3  C20  C14  positiv
 TBE  chir_02  C3  N4  C2   C9   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
 TBE  plan-1  C14  0.020
 TBE  plan-1  N15  0.020
 TBE  plan-1  N16  0.020
 TBE  plan-1  N17  0.020
 TBE  plan-1  C18  0.020
 TBE  plan-1  C19  0.020
 TBE  plan-1  H18  0.020
 TBE  plan-1  H19  0.020
 TBE  plan-2  C3   0.020
 TBE  plan-2  C9   0.020
 TBE  plan-2  O10  0.020
 TBE  plan-2  O11  0.020
 TBE  plan-2  H10  0.020
 TBE  plan-3  N4   0.020
 TBE  plan-3  C5   0.020
 TBE  plan-3  C6   0.020
 TBE  plan-3  C7   0.020
 TBE  plan-3  H5   0.020
 TBE  plan-3  H6   0.020
 TBE  plan-4  C6   0.020
 TBE  plan-4  C7   0.020
 TBE  plan-4  O8   0.020
 TBE  plan-4  H7   0.020

