# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 00:36:26 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: (2S,3R)-1-amino-2-methylbutane-2,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)[C@@](C)(O)CN
#
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
 TSI  TSI  (2S,3R)-1-amino-2-methylbutane-2,3-diol  ligand  21  8  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TSI
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
 TSI  C2    C  CH2   0  -0.299   0.7078   0.4714  -1.3051
 TSI  N1    N  NH2   0  -0.802   0.3119   0.0671  -2.6453
 TSI  C3    C  CT    0   0.202  -0.2323  -0.0786  -0.2211
 TSI  C5    C  CH3   0  -0.707  -0.2655  -1.6010  -0.2477
 TSI  O4    O  OH1   0  -0.674  -1.5614   0.3509  -0.4577
 TSI  C6    C  CH1   0   0.019   0.2267   0.4592   1.1600
 TSI  C8    C  CH3   0  -0.693  -0.7003   0.0807   2.3056
 TSI  O7    O  OH1   0  -0.666   1.5640   0.0983   1.4515
 TSI  HC1   H  HCH2  0   0.208   1.7381   0.1960  -1.0544
 TSI  HC2   H  HCH2  0   0.219   0.6678   1.5660  -1.2588
 TSI  HN11  H  HNH2  0   0.349   0.8094   0.6346  -3.3187
 TSI  HN12  H  HNH2  0   0.342   0.6155  -0.8819  -2.8214
 TSI  HC1A  H  HCH3  0   0.223   0.7198  -2.0250  -0.0487
 TSI  HC2A  H  HCH3  0   0.243  -0.9594  -2.0019   0.4922
 TSI  HC3   H  HCH3  0   0.243  -0.5872  -1.9680  -1.2230
 TSI  HO4   H  HOH1  0   0.441  -1.5526   1.3016  -0.6117
 TSI  HC6   H  HCH1  0   0.219   0.2402   1.5537   1.0800
 TSI  H81   H  HCH3  0   0.237  -0.3773   0.5724   3.2239
 TSI  H82   H  HCH3  0   0.233  -1.7278   0.3800   2.1097
 TSI  H83   H  HCH3  0   0.222  -0.6966  -0.9964   2.4897
 TSI  HO7   H  HOH1  0   0.443   1.5780  -0.8307   1.7037

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
 TSI  C2  N1    single  1.455  0.020  1.455
 TSI  C2  C3    single  1.537  0.020  1.537
 TSI  C2  HC1   single  0.970  0.020  1.090
 TSI  C2  HC2   single  0.970  0.020  1.090
 TSI  N1  HN11  single  0.890  0.020  1.040
 TSI  N1  HN12  single  0.890  0.020  1.040
 TSI  C3  C5    single  1.523  0.020  1.523
 TSI  C3  O4    single  1.417  0.020  1.417
 TSI  C3  C6    single  1.552  0.020  1.552
 TSI  C5  HC1A  single  0.970  0.020  1.090
 TSI  C5  HC2A  single  0.970  0.020  1.090
 TSI  C5  HC3   single  0.970  0.020  1.090
 TSI  O4  HO4   single  0.850  0.020  0.980
 TSI  C6  C8    single  1.521  0.020  1.521
 TSI  C6  O7    single  1.416  0.020  1.416
 TSI  C6  HC6   single  0.970  0.020  1.090
 TSI  C8  H81   single  0.970  0.020  1.090
 TSI  C8  H82   single  0.970  0.020  1.090
 TSI  C8  H83   single  0.970  0.020  1.090
 TSI  O7  HO7   single  0.850  0.020  0.980

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
 TSI  HC2   C2  HC1   106.00  3.000
 TSI  HC2   C2  C3    107.77  3.000
 TSI  HC1   C2  C3    108.91  3.000
 TSI  HC2   C2  N1    107.85  3.000
 TSI  HC1   C2  N1    113.38  3.000
 TSI  C3    C2  N1    112.57  3.000
 TSI  HN12  N1  HN11  105.23  3.000
 TSI  HN12  N1  C2    109.83  3.000
 TSI  HN11  N1  C2    108.87  3.000
 TSI  C6    C3  O4    108.73  3.000
 TSI  C6    C3  C5    111.62  3.000
 TSI  O4    C3  C5    106.24  3.000
 TSI  C6    C3  C2    108.84  3.000
 TSI  O4    C3  C2    110.35  3.000
 TSI  C5    C3  C2    111.03  3.000
 TSI  HC3   C5  HC2A  107.17  3.000
 TSI  HC3   C5  HC1A  107.39  3.000
 TSI  HC2A  C5  HC1A  107.94  3.000
 TSI  HC3   C5  C3    111.00  3.000
 TSI  HC2A  C5  C3    111.68  3.000
 TSI  HC1A  C5  C3    111.45  3.000
 TSI  HO4   O4  C3    108.50  3.000
 TSI  HC6   C6  O7    104.93  3.000
 TSI  HC6   C6  C8    108.09  3.000
 TSI  O7    C6  C8    110.92  3.000
 TSI  HC6   C6  C3    106.52  3.000
 TSI  O7    C6  C3    111.99  3.000
 TSI  C8    C6  C3    113.81  3.000
 TSI  H83   C8  H82   107.74  3.000
 TSI  H83   C8  H81   107.55  3.000
 TSI  H82   C8  H81   107.90  3.000
 TSI  H83   C8  C6    111.72  3.000
 TSI  H82   C8  C6    111.80  3.000
 TSI  H81   C8  C6    109.96  3.000
 TSI  HO7   O7  C6    108.28  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
 TSI  Var_01  HN11  N1  C2  C3  165.85  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
 TSI  chir_01  C3  C5  O4  C6  negativ
 TSI  chir_02  C6  O7  C3  C8  negativ

