# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 06:59:45 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: (3S)-3-(dihydroxy-lambda~4~-sulfanyl)-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(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
 TF7  TF7  (3S)-3-(dihydroxy-lambda~4~-sulfanyl)-4-(1H-1,2,3-triazol-1-yl)-D-valine  ligand  29  16  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_TF7
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
 TF7  S1    S  SH1    0   0.654   0.7674  -1.4293  -0.0795
 TF7  C2    C  CT     0  -0.374   0.3844   0.4666  -0.0085
 TF7  C3    C  CH1    0  -0.180   1.6872   1.1308   0.5538
 TF7  N4    N  NH2    0  -0.804   1.9685   0.9315   1.9652
 TF7  C9    C  C      0   0.426   2.9334   0.6744  -0.2438
 TF7  O10   O  O      0  -0.598   3.4418  -0.4035   0.1347
 TF7  O11   O  OC    -1  -0.590   3.3146   1.3880  -1.1859
 TF7  O12   O  OH1    0  -0.718  -0.8121  -1.8232  -0.4273
 TF7  O13   O  OH1    0  -0.895   0.9315  -3.2579   0.3160
 TF7  C14   C  CH2    0  -0.252  -0.7423   0.8501   0.9685
 TF7  N15   N  NR5    0  -0.261  -2.1070   0.7942   0.4753
 TF7  N16   N  N      0  -0.097  -2.6054   1.8005  -0.2271
 TF7  N17   N  N      0  -0.294  -3.8364   1.5334  -0.4936
 TF7  C18   C  CR15   0  -0.183  -4.1550   0.3399   0.0509
 TF7  C19   C  CR15   0  -0.076  -3.0455  -0.1472   0.6869
 TF7  C20   C  CH3    0  -0.653   0.1377   0.9652  -1.4250
 TF7  H3    H  HCH1   0   0.228   1.5478   2.2066   0.3956
 TF7  HN4   H  HNH2   0   0.351   1.1815   1.1283   2.5673
 TF7  HN4A  H  HNH2   0   0.340   2.2961  -0.0062   2.1490
 TF7  HO12  H  HOH1   0   0.472  -1.1842  -1.1298  -0.9910
 TF7  HO13  H  HOH1   0   0.408   0.9548  -3.7361  -0.5211
 TF7  H14   H  HCH2   0   0.274  -0.7150   0.2272   1.8636
 TF7  H14A  H  HCH2   0   0.284  -0.5937   1.8821   1.2955
 TF7  H18   H  HCR5   0   0.277  -5.1384  -0.0919  -0.0321
 TF7  H19   H  HCR5   0   0.311  -2.8649  -1.0430   1.2542
 TF7  H20   H  HCH3   0   0.223  -0.7996   0.6111  -1.8608
 TF7  H20A  H  HCH3   0   0.246   0.0937   2.0561  -1.4562
 TF7  H20B  H  HCH3   0   0.252   0.9404   0.6522  -2.0913
 TF7  HS1   H  HSH1   0   0.228   0.9245  -1.3728   1.2528

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
 TF7  O12  S1    single    1.665  0.020  1.665
 TF7  S1   C2    single    1.936  0.020  1.936
 TF7  S1   O13   single    1.878  0.020  1.878
 TF7  C14  C2    single    1.540  0.020  1.540
 TF7  C2   C20   single    1.522  0.020  1.522
 TF7  C2   C3    single    1.567  0.020  1.567
 TF7  N4   C3    single    1.453  0.020  1.453
 TF7  C3   C9    single    1.548  0.020  1.548
 TF7  C3   H3    single    0.970  0.020  1.090
 TF7  N4   HN4   single    0.890  0.020  1.040
 TF7  N4   HN4A  single    0.890  0.020  1.040
 TF7  O10  C9    deloc     1.250  0.020  1.250
 TF7  C9   O11   deloc     1.242  0.020  1.242
 TF7  O12  HO12  single    0.850  0.020  0.980
 TF7  O13  HO13  single    0.850  0.020  0.980
 TF7  N15  C14   single    1.452  0.020  1.452
 TF7  C14  H14   single    0.970  0.020  1.090
 TF7  C14  H14A  single    0.970  0.020  1.090
 TF7  C19  N15   aromatic  1.346  0.020  1.346
 TF7  N16  N15   aromatic  1.325  0.020  1.325
 TF7  N17  N16   aromatic  1.287  0.020  1.287
 TF7  C18  N17   aromatic  1.350  0.020  1.350
 TF7  C18  C19   aromatic  1.368  0.020  1.368
 TF7  C18  H18   single    0.930  0.020  1.080
 TF7  C19  H19   single    0.930  0.020  1.080
 TF7  C20  H20   single    0.970  0.020  1.090
 TF7  C20  H20A  single    0.970  0.020  1.090
 TF7  C20  H20B  single    0.970  0.020  1.090
 TF7  S1   HS1   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
 TF7  HS1   S1   O13    79.74  3.000
 TF7  HS1   S1   O12   109.16  3.000
 TF7  O13   S1   O12    84.06  3.000
 TF7  HS1   S1   C2     86.88  3.000
 TF7  O13   S1   C2    164.43  3.000
 TF7  O12   S1   C2     92.96  3.000
 TF7  C20   C2   C14   112.97  3.000
 TF7  C20   C2   C3    109.27  3.000
 TF7  C14   C2   C3    105.97  3.000
 TF7  C3    C2   S1    105.30  3.000
 TF7  C20   C2   S1    108.60  3.000
 TF7  C14   C2   S1    114.33  3.000
 TF7  H3    C3   C9    108.50  3.000
 TF7  H3    C3   N4    107.43  3.000
 TF7  C9    C3   N4    107.71  3.000
 TF7  H3    C3   C2    104.98  3.000
 TF7  C9    C3   C2    111.06  3.000
 TF7  N4    C3   C2    116.84  3.000
 TF7  HN4A  N4   HN4   108.97  3.000
 TF7  HN4A  N4   C3    111.53  3.000
 TF7  HN4   N4   C3    113.67  3.000
 TF7  O11   C9   O10   126.89  3.000
 TF7  O11   C9   C3    117.93  3.000
 TF7  O10   C9   C3    115.18  3.000
 TF7  HO12  O12  S1    108.48  3.000
 TF7  HO13  O13  S1    107.59  3.000
 TF7  H14A  C14  H14   106.88  3.000
 TF7  H14A  C14  N15   105.42  3.000
 TF7  H14   C14  N15   106.27  3.000
 TF7  H14A  C14  C2    109.00  3.000
 TF7  H14   C14  C2    111.11  3.000
 TF7  N15   C14  C2    117.56  3.000
 TF7  C19   N15  N16   110.63  3.000
 TF7  N16   N15  C14   120.29  3.000
 TF7  C19   N15  C14   128.96  3.000
 TF7  N17   N16  N15   108.17  3.000
 TF7  C18   N17  N16   109.00  3.000
 TF7  H18   C18  C19   129.29  3.000
 TF7  H18   C18  N17   122.60  3.000
 TF7  C19   C18  N17   108.11  3.000
 TF7  H19   C19  C18   132.66  3.000
 TF7  H19   C19  N15   123.26  3.000
 TF7  C18   C19  N15   104.08  3.000
 TF7  H20B  C20  H20A  107.41  3.000
 TF7  H20B  C20  H20   107.16  3.000
 TF7  H20A  C20  H20   106.13  3.000
 TF7  H20B  C20  C2    110.84  3.000
 TF7  H20A  C20  C2    111.12  3.000
 TF7  H20   C20  C2    113.84  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
 TF7  CONST_01  N17  C18  C19  N15    0.00   0.0  0
 TF7  CONST_02  C18  N17  N16  N15    0.00   0.0  0
 TF7  CONST_03  C18  C19  N15  N16    0.00   0.0  0
 TF7  CONST_04  C19  C18  N17  N16    0.00   0.0  0
 TF7  CONST_05  C19  N15  N16  N17    0.00   0.0  0
 TF7  CONST_06  C18  C19  N15  C14  180.00   0.0  0
 TF7  CONST_07  N17  N16  N15  C14  180.00   0.0  0
 TF7  CONST_08  H18  C18  C19  N15  180.00   0.0  0
 TF7  CONST_09  H19  C19  N15  N16  180.00   0.0  0
 TF7  Var_01    C19  N15  C14  C2   102.13  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
 TF7  chir_01  C2  C14  C20  C3  negativ
 TF7  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
 TF7  plan-1  C14  0.020
 TF7  plan-1  N15  0.020
 TF7  plan-1  N16  0.020
 TF7  plan-1  N17  0.020
 TF7  plan-1  C18  0.020
 TF7  plan-1  C19  0.020
 TF7  plan-1  H18  0.020
 TF7  plan-1  H19  0.020
 TF7  plan-2  C3   0.020
 TF7  plan-2  C9   0.020
 TF7  plan-2  O10  0.020
 TF7  plan-2  O11  0.020

