# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 03:16:14 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: ({[(1R,2R)-3-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)tetrahydroselenophenium-1-yl]-2-hydroxy-1-(hydroxymethyl)propyl]oxy}-lambda~4~-sulfanetriyl)trioxidanide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H](O[S]([O-])([O-])[O-])[C@@H](O)C[Se@+]1C[C@@H](O)[C@H](O)[C@H]1CO
#
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
 BLT  BLT  '({[(1R,2R)-3-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)tetrahydroselenophenium-1-yl]-2-hydroxy-1-(hydroxymethyl)propyl]oxy}-lambda~4~-sulfanetriyl)trioxidanide (non-preferred name)'  ligand  38  20  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BLT
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
 BLT  C1    C   CR15   0   0.038  31.7232  66.7352   6.7808
 BLT  O1    O   OH1    0  -0.679  31.6830  67.9544   6.0556
 BLT  C2    C   CR15   0   0.054  33.1147  66.5385   7.3571
 BLT  O2    O   OH1    0  -0.702  34.0669  66.7760   6.2932
 BLT  C3    C   CH2    0  -0.773  33.1429  65.2012   7.9969
 BLT  SE4   SE  SE     1   0.049  31.0513  65.4226   9.3063
 BLT  C5    C   CR15   0  -0.391  30.6479  66.7421   7.8736
 BLT  C6    C   CH2    0  -0.172  29.2474  66.5508   7.2505
 BLT  O6    O   OH1    0  -0.687  28.2729  67.4829   7.6656
 BLT  C7    C   CH2   -1  -0.676  29.2488  65.9765  10.2445
 BLT  C8    C   CH1    0   0.053  29.2555  65.5370  11.6885
 BLT  O8    O   OH1    0  -0.676  29.4369  64.1332  11.7308
 BLT  C9    C   CH1    0   0.001  27.9440  65.9171  12.4050
 BLT  C10   C   CH2    0  -0.190  27.7819  65.3054  13.7833
 BLT  O10   O   OH1    0  -0.675  28.9437  65.5382  14.5485
 BLT  O9    O   O2     0  -0.623  27.9262  67.3448  12.5051
 BLT  S9    S   S      0   1.573  26.5969  68.1495  11.9930
 BLT  O11   O   OS    -1  -0.736  26.5026  67.9242  10.5461
 BLT  O12   O   OS    -1  -0.739  26.9500  69.5173  12.3685
 BLT  O13   O   OS    -1  -0.743  25.4684  67.5799  12.7368
 BLT  H1    H   HCR5   0   0.177  31.5297  65.8862   6.1022
 BLT  HO1   H   HOH1   0   0.441  30.8317  68.0249   5.6136
 BLT  H2    H   HCR5   0   0.146  33.2722  67.3124   8.1287
 BLT  HO2   H   HOH1   0   0.420  34.7685  66.1381   6.4518
 BLT  H31   H   HCH2   0   0.135  33.9963  65.0501   8.6653
 BLT  H32   H   HCH2   0   0.127  33.0972  64.3909   7.2596
 BLT  H5    H   HCR5   0   0.238  30.6693  67.7348   8.3392
 BLT  H61   H   HCH2   0   0.210  28.9066  65.5194   7.3977
 BLT  H62   H   HCH2   0   0.212  29.3123  66.6810   6.1641
 BLT  HO6   H   HOH1   0   0.448  28.0479  67.3169   8.5870
 BLT  H71   H   HCH2   0   0.191  28.3748  65.5456   9.7386
 BLT  H72   H   HCH2   0   0.207  29.1518  67.0645  10.2254
 BLT  H8    H   HCH1   0   0.192  30.0831  66.0432  12.2057
 BLT  HO8   H   HOH1   0   0.447  29.7016  63.8893  12.6231
 BLT  H9    H   HCH1   0   0.225  27.1056  65.5540  11.7982
 BLT  H101  H   HCH2   0   0.200  27.5840  64.2332  13.6633
 BLT  H102  H   HCH2   0   0.219  26.8890  65.7359  14.2526
 BLT  H10   H   HOH1   0   0.458  28.8313  65.1094  15.4013

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
 BLT  C1   O1    single  1.419  0.020  1.419
 BLT  C1   C2    single  1.519  0.020  1.519
 BLT  C1   C5    single  1.533  0.020  1.533
 BLT  C1   H1    single  0.970  0.020  1.090
 BLT  O1   HO1   single  0.850  0.020  0.980
 BLT  C2   O2    single  1.447  0.020  1.447
 BLT  C2   C3    single  1.483  0.020  1.483
 BLT  C2   H2    single  0.970  0.020  1.090
 BLT  O2   HO2   single  0.850  0.020  0.980
 BLT  C3   SE4   single  2.478  0.020  2.478
 BLT  C3   H31   single  0.970  0.020  1.090
 BLT  C3   H32   single  0.970  0.020  1.090
 BLT  SE4  C5    single  1.989  0.020  1.989
 BLT  SE4  C7    single  2.106  0.020  2.106
 BLT  C5   C6    single  1.545  0.020  1.545
 BLT  C5   H5    single  0.970  0.020  1.090
 BLT  C6   O6    single  1.411  0.020  1.411
 BLT  C6   H61   single  0.970  0.020  1.090
 BLT  C6   H62   single  0.970  0.020  1.090
 BLT  O6   HO6   single  0.850  0.020  0.980
 BLT  C7   C8    single  1.509  0.020  1.509
 BLT  C7   H71   single  0.970  0.020  1.090
 BLT  C7   H72   single  0.970  0.020  1.090
 BLT  C8   O8    single  1.416  0.020  1.416
 BLT  C8   C9    single  1.542  0.020  1.542
 BLT  C8   H8    single  0.970  0.020  1.090
 BLT  O8   HO8   single  0.850  0.020  0.980
 BLT  C9   C10   single  1.517  0.020  1.517
 BLT  C9   O9    single  1.431  0.020  1.431
 BLT  C9   H9    single  0.970  0.020  1.090
 BLT  C10  O10   single  1.411  0.020  1.411
 BLT  C10  H101  single  0.970  0.020  1.090
 BLT  C10  H102  single  0.970  0.020  1.090
 BLT  O10  H10   single  0.850  0.020  0.980
 BLT  O9   S9    single  1.636  0.020  1.636
 BLT  S9   O11   single  1.467  0.020  1.467
 BLT  S9   O12   single  1.462  0.020  1.462
 BLT  S9   O13   single  1.467  0.020  1.467

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
 BLT  H1    C1   C5    108.58  3.000
 BLT  H1    C1   C2    107.12  3.000
 BLT  C5    C1   C2    111.88  3.000
 BLT  H1    C1   O1    109.98  3.000
 BLT  C5    C1   O1    109.90  3.000
 BLT  C2    C1   O1    109.34  3.000
 BLT  HO1   O1   C1    108.84  3.000
 BLT  H2    C2   C3    109.14  3.000
 BLT  H2    C2   O2    107.74  3.000
 BLT  C3    C2   O2    116.92  3.000
 BLT  H2    C2   C1    107.76  3.000
 BLT  C3    C2   C1    107.33  3.000
 BLT  O2    C2   C1    107.61  3.000
 BLT  HO2   O2   C2    104.48  3.000
 BLT  H32   C3   H31   109.94  3.000
 BLT  H32   C3   SE4   112.72  3.000
 BLT  H31   C3   SE4   110.36  3.000
 BLT  H32   C3   C2    112.06  3.000
 BLT  H31   C3   C2    113.76  3.000
 BLT  SE4   C3   C2     97.55  3.000
 BLT  C7    SE4  C5     88.44  3.000
 BLT  C7    SE4  C3    168.93  3.000
 BLT  C5    SE4  C3     81.36  3.000
 BLT  H5    C5   C6    107.52  3.000
 BLT  H5    C5   SE4   106.90  3.000
 BLT  C6    C5   SE4   113.09  3.000
 BLT  H5    C5   C1    107.04  3.000
 BLT  C6    C5   C1    110.35  3.000
 BLT  SE4   C5   C1    111.60  3.000
 BLT  H62   C6   H61   105.27  3.000
 BLT  H62   C6   O6    104.71  3.000
 BLT  H61   C6   O6    111.56  3.000
 BLT  H62   C6   C5    109.35  3.000
 BLT  H61   C6   C5    110.13  3.000
 BLT  O6    C6   C5    115.19  3.000
 BLT  HO6   O6   C6    109.21  3.000
 BLT  H72   C7   H71   108.18  3.000
 BLT  H72   C7   C8    107.89  3.000
 BLT  H71   C7   C8    109.27  3.000
 BLT  H72   C7   SE4   109.28  3.000
 BLT  H71   C7   SE4   111.88  3.000
 BLT  C8    C7   SE4   110.23  3.000
 BLT  H8    C8   C9    107.94  3.000
 BLT  H8    C8   O8    110.24  3.000
 BLT  C9    C8   O8    109.84  3.000
 BLT  H8    C8   C7    108.62  3.000
 BLT  C9    C8   C7    111.65  3.000
 BLT  O8    C8   C7    108.53  3.000
 BLT  HO8   O8   C8    108.32  3.000
 BLT  H9    C9   O9    111.07  3.000
 BLT  H9    C9   C10   106.71  3.000
 BLT  O9    C9   C10   109.72  3.000
 BLT  H9    C9   C8    108.14  3.000
 BLT  O9    C9   C8    106.80  3.000
 BLT  C10   C9   C8    114.44  3.000
 BLT  H102  C10  H101  106.48  3.000
 BLT  H102  C10  O10   111.94  3.000
 BLT  H101  C10  O10   111.67  3.000
 BLT  H102  C10  C9    108.51  3.000
 BLT  H101  C10  C9    108.31  3.000
 BLT  O10   C10  C9    109.78  3.000
 BLT  H10   O10  C10   108.14  3.000
 BLT  S9    O9   C9    118.60  3.000
 BLT  O13   S9   O12   114.77  3.000
 BLT  O13   S9   O11   113.01  3.000
 BLT  O12   S9   O11   114.36  3.000
 BLT  O13   S9   O9    105.99  3.000
 BLT  O12   S9   O9    100.58  3.000
 BLT  O11   S9   O9    106.58  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
 BLT  Var_01  O11  S9  O9  C9  -64.83  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
 BLT  chir_01  C1   O1   C2  C5   negativ
 BLT  chir_02  C2   O2   C3  C1   positiv
 BLT  chir_03  SE4  C7   C5  C3   negativ
 BLT  chir_04  C5   SE4  C1  C6   negativ
 BLT  chir_05  C8   O8   C7  C9   negativ
 BLT  chir_06  C9   O9   C8  C10  negativ

