# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 04:08:42 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  33  20  .  2022-03-23  2022-03-23
;
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   1.079  -5.4210  5.9391   2.3404
 TBE  O12   O  OS     0  -0.681  -4.3367  6.9266   2.3302
 TBE  O13   O  OS     0  -0.677  -6.6179  6.2336   1.5494
 TBE  C2    C  CT     0  -0.369  -4.7622  4.3163   1.7949
 TBE  C3    C  CH1    0  -0.191  -3.3791  4.0253   2.4121
 TBE  N4    N  NH1    0  -0.594  -2.3360  4.8679   1.8729
 TBE  C5    C  C1     0   0.079  -1.1339  4.3968   1.5465
 TBE  C20   C  CH3    0  -0.670  -5.7807  3.2609   2.2166
 TBE  C14   C  CH2    0  -0.259  -4.6985  4.4311   0.2552
 TBE  N15   N  NR5    0  -0.247  -4.3701  3.1741  -0.3776
 TBE  N16   N  N      0  -0.091  -3.1160  2.7598  -0.4795
 TBE  N17   N  N      0  -0.284  -3.1219  1.6170  -1.0707
 TBE  C18   C  CR15   0  -0.183  -4.3955  1.2764  -1.3628
 TBE  C19   C  CR15   0  -0.061  -5.2152  2.2776  -0.9193
 TBE  C9    C  C      0   0.474  -3.3003  4.0738   3.9708
 TBE  O10   O  OC    -1  -0.570  -2.2639  3.5952   4.4448
 TBE  O11   O  O      0  -0.591  -4.2470  4.6087   4.5813
 TBE  C6    C  C1     0  -0.488   0.0109  5.0951   1.2627
 TBE  C7    C  C1     0   0.134   0.1359  6.5133   1.3398
 TBE  O8    O  O      0  -0.470   1.1504  7.1530   1.0896
 TBE  H3    H  HCH1   0   0.283  -3.1363  3.0007   2.1175
 TBE  HN4   H  HNH1   0   0.404  -2.4598  5.8603   2.0143
 TBE  H5    H  H      0   0.283  -1.0884  3.3171   1.4788
 TBE  H201  H  HCH3   0   0.263  -6.7544  3.4383   1.7601
 TBE  H202  H  HCH3   0   0.270  -5.4423  2.2724   1.9059
 TBE  H203  H  HCH3   0   0.276  -5.9056  3.2349   3.2967
 TBE  H141  H  HCH2   0   0.306  -5.6674  4.7332  -0.1374
 TBE  H142  H  HCH2   0   0.306  -3.9644  5.1696  -0.0613
 TBE  H18   H  HCR5   0   0.280  -4.6493  0.3593  -1.8675
 TBE  H19   H  HCR5   0   0.318  -6.2815  2.4200  -0.9515
 TBE  H6    H  H      0   0.248   0.8773  4.5165   0.9696
 TBE  H7    H  H      0   0.152  -0.7723  7.0598   1.6611
 TBE  HS1   H  HSH1   0   0.272  -5.7913  5.6883   3.6133

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    1.467  0.020  1.467
 TBE  S1   O13   double    1.465  0.020  1.465
 TBE  S1   C2    single    1.834  0.020  1.834
 TBE  C2   C3    single    1.542  0.020  1.542
 TBE  C2   C20   single    1.526  0.020  1.526
 TBE  C2   C14   single    1.545  0.020  1.545
 TBE  C3   N4    single    1.445  0.020  1.445
 TBE  C3   C9    single    1.561  0.020  1.561
 TBE  C3   H3    single    0.970  0.020  1.090
 TBE  N4   C5    single    1.332  0.020  1.332
 TBE  N4   HN4   single    0.860  0.020  1.020
 TBE  C5   C6    double    1.371  0.020  1.371
 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    1.445  0.020  1.445
 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  1.287  0.020  1.287
 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   deloc     1.236  0.020  1.236
 TBE  C9   O11   deloc     1.247  0.020  1.247
 TBE  C6   C7    single    1.426  0.020  1.426
 TBE  C6   H6    single    0.930  0.020  1.080
 TBE  C7   O8    double    1.225  0.020  1.225
 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    102.39  3.000
 TBE  HS1   S1   O13   108.82  3.000
 TBE  C2    S1   O13   108.11  3.000
 TBE  HS1   S1   O12   109.55  3.000
 TBE  C2    S1   O12   109.15  3.000
 TBE  O13   S1   O12   117.71  3.000
 TBE  C14   C2   C20   110.74  3.000
 TBE  C14   C2   C3    112.08  3.000
 TBE  C20   C2   C3    110.94  3.000
 TBE  C14   C2   S1    104.20  3.000
 TBE  C20   C2   S1    106.86  3.000
 TBE  C3    C2   S1    111.71  3.000
 TBE  H3    C3   C9    106.67  3.000
 TBE  H3    C3   N4    106.58  3.000
 TBE  C9    C3   N4    108.54  3.000
 TBE  H3    C3   C2    105.55  3.000
 TBE  C9    C3   C2    116.04  3.000
 TBE  N4    C3   C2    112.83  3.000
 TBE  HN4   N4   C5    119.51  3.000
 TBE  HN4   N4   C3    115.59  3.000
 TBE  C5    N4   C3    122.46  3.000
 TBE  H5    C5   C6    117.38  3.000
 TBE  H5    C5   N4    113.95  3.000
 TBE  C6    C5   N4    128.64  3.000
 TBE  H203  C20  H202  107.28  3.000
 TBE  H203  C20  H201  108.49  3.000
 TBE  H202  C20  H201  107.79  3.000
 TBE  H203  C20  C2    111.57  3.000
 TBE  H202  C20  C2    109.95  3.000
 TBE  H201  C20  C2    111.59  3.000
 TBE  H142  C14  H141  107.90  3.000
 TBE  H142  C14  N15   108.04  3.000
 TBE  H141  C14  N15   106.61  3.000
 TBE  H142  C14  C2    111.59  3.000
 TBE  H141  C14  C2    110.09  3.000
 TBE  N15   C14  C2    112.40  3.000
 TBE  C19   N15  N16   110.81  3.000
 TBE  C19   N15  C14   127.81  3.000
 TBE  N16   N15  C14   121.39  3.000
 TBE  N17   N16  N15   107.98  3.000
 TBE  C18   N17  N16   109.14  3.000
 TBE  H18   C18  C19   129.34  3.000
 TBE  H18   C18  N17   122.57  3.000
 TBE  C19   C18  N17   108.08  3.000
 TBE  H19   C19  C18   132.91  3.000
 TBE  H19   C19  N15   123.09  3.000
 TBE  C18   C19  N15   103.99  3.000
 TBE  O11   C9   O10   127.94  3.000
 TBE  O11   C9   C3    117.63  3.000
 TBE  O10   C9   C3    114.40  3.000
 TBE  H6    C6   C7    118.44  3.000
 TBE  H6    C6   C5    116.89  3.000
 TBE  C7    C6   C5    124.66  3.000
 TBE  H7    C7   O8    118.73  3.000
 TBE  H7    C7   C6    115.76  3.000
 TBE  O8    C7   C6    125.51  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  Var_01    N16  N15  C14  C2    -82.27  30.0  2
 TBE  Var_02    C7   C6   C5   N4      3.62   0.0  2
 TBE  Var_03    C6   C5   N4   C3   -166.91  30.0  2
 TBE  Var_04    O8   C7   C6   C5   -179.98  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-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

