# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 08:51:55 2022
#   Inital geometry file: a 70 line input string
#   Ligand name: (3~{R},5~{R},7~{a}~{S})-2,2-dimethyl-5-(sulfanylmethyl)-3,5,7,7~{a}-tetrahydro-[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)S[C@H]2CS[C@H](CS)N2[C@@H]1C(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
 9BZ  9BZ  '(3~{R},5~{R},7~{a}~{S})-2,2-dimethyl-5-(sulfanylmethyl)-3,5,7,7~{a}-tetrahydro-[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid'  ligand  29  15  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9BZ
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
 9BZ  O11  O  O      0  -0.578   0.5792  -2.0952   1.2428
 9BZ  C09  C  C      0   0.438   1.2152  -1.8684   0.1945
 9BZ  O10  O  OC    -1  -0.608   2.0540  -2.6165  -0.3442
 9BZ  C08  C  CR15   0  -0.154   0.9508  -0.5279  -0.5329
 9BZ  N07  N  NR5    0  -0.407  -0.3183   0.0612  -0.2044
 9BZ  C03  C  CH1    0  -0.167  -1.3883   0.1228  -1.1481
 9BZ  C02  C  CH2    0  -0.533  -2.2411  -1.1455  -1.1900
 9BZ  S01  S  S2     0  -0.301  -2.7845  -1.7079   0.4437
 9BZ  S04  S  S2     0  -0.032  -2.4121   1.5621  -0.6554
 9BZ  C05  C  CH2    0  -0.547  -1.1225   2.2185   0.4359
 9BZ  C06  C  CR15   0  -0.141  -0.3554   0.9804   0.8945
 9BZ  S13  S  S2     0  -0.020   1.3909   1.3107   1.3196
 9BZ  C12  C  CR5    0  -0.208   2.0137   0.5626  -0.2394
 9BZ  C15  C  CH3    0  -0.633   3.4321   0.0660  -0.0027
 9BZ  C14  C  CH3    0  -0.622   2.0114   1.5990  -1.3599
 9BZ  H2   H  HCR5   0   0.242   0.9722  -0.7297  -1.6106
 9BZ  H4   H  HCH1   0   0.267  -1.0020   0.2860  -2.1634
 9BZ  H5   H  HCH2   0   0.277  -3.1348  -0.9932  -1.7977
 9BZ  H6   H  HCH2   0   0.273  -1.6649  -1.9392  -1.6698
 9BZ  H7   H  HSH1   0   0.245  -1.5428  -1.8571   0.9452
 9BZ  H8   H  HCH2   0   0.267  -0.4786   2.9140  -0.1022
 9BZ  H9   H  HCH2   0   0.284  -1.5868   2.7453   1.2685
 9BZ  H10  H  HCR5   0   0.258  -0.8296   0.5653   1.7897
 9BZ  H11  H  HCH3   0   0.238   3.5013  -0.6137   0.8440
 9BZ  H12  H  HCH3   0   0.235   3.8009  -0.4545  -0.8867
 9BZ  H13  H  HCH3   0   0.229   4.0983   0.9094   0.1874
 9BZ  H14  H  HCH3   0   0.234   2.6085   2.4695  -1.0873
 9BZ  H15  H  HCH3   0   0.230   2.4371   1.1696  -2.2703
 9BZ  H16  H  HCH3   0   0.238   1.0043   1.9423  -1.5958

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
 9BZ  C14  C12  single  1.526  0.020  1.526
 9BZ  C15  C12  single  1.521  0.020  1.521
 9BZ  C12  S13  single  1.838  0.020  1.838
 9BZ  C12  C08  single  1.551  0.020  1.551
 9BZ  O11  C09  deloc   1.247  0.020  1.247
 9BZ  S13  C06  single  1.827  0.020  1.827
 9BZ  C08  C09  single  1.548  0.020  1.548
 9BZ  C08  N07  single  1.437  0.020  1.437
 9BZ  C09  O10  deloc   1.246  0.020  1.246
 9BZ  N07  C06  single  1.433  0.020  1.433
 9BZ  N07  C03  single  1.428  0.020  1.428
 9BZ  C06  C05  single  1.527  0.020  1.527
 9BZ  C05  S04  single  1.812  0.020  1.812
 9BZ  C03  S04  single  1.834  0.020  1.834
 9BZ  C03  C02  single  1.529  0.020  1.529
 9BZ  C02  S01  single  1.811  0.020  1.811
 9BZ  C08  H2   single  0.970  0.020  1.090
 9BZ  C03  H4   single  0.970  0.020  1.090
 9BZ  C02  H5   single  0.970  0.020  1.090
 9BZ  C02  H6   single  0.970  0.020  1.090
 9BZ  S01  H7   single  1.200  0.020  1.300
 9BZ  C05  H8   single  0.970  0.020  1.090
 9BZ  C05  H9   single  0.970  0.020  1.090
 9BZ  C06  H10  single  0.970  0.020  1.090
 9BZ  C15  H11  single  0.970  0.020  1.090
 9BZ  C15  H12  single  0.970  0.020  1.090
 9BZ  C15  H13  single  0.970  0.020  1.090
 9BZ  C14  H14  single  0.970  0.020  1.090
 9BZ  C14  H15  single  0.970  0.020  1.090
 9BZ  C14  H16  single  0.970  0.020  1.090

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
 9BZ  C08  C09  O10  115.57  3.000
 9BZ  O10  C09  O11  126.69  3.000
 9BZ  C08  C09  O11  117.74  3.000
 9BZ  H2   C08  C12  107.58  3.000
 9BZ  H2   C08  N07  108.50  3.000
 9BZ  C12  C08  N07  105.89  3.000
 9BZ  H2   C08  C09  107.40  3.000
 9BZ  N07  C08  C09  113.47  3.000
 9BZ  C12  C08  C09  113.76  3.000
 9BZ  C06  N07  C03  117.37  3.000
 9BZ  C03  N07  C08  121.89  3.000
 9BZ  C06  N07  C08  117.45  3.000
 9BZ  H4   C03  S04  109.15  3.000
 9BZ  H4   C03  C02  107.10  3.000
 9BZ  S04  C03  C02  110.31  3.000
 9BZ  H4   C03  N07  110.71  3.000
 9BZ  C02  C03  N07  113.59  3.000
 9BZ  S04  C03  N07  105.94  3.000
 9BZ  H6   C02  H5   106.79  3.000
 9BZ  H6   C02  S01  109.21  3.000
 9BZ  H5   C02  S01  107.45  3.000
 9BZ  H6   C02  C03  108.71  3.000
 9BZ  H5   C02  C03  110.87  3.000
 9BZ  S01  C02  C03  113.59  3.000
 9BZ  H7   S01  C02   95.37  3.000
 9BZ  C05  S04  C03   92.80  3.000
 9BZ  H9   C05  H8   108.70  3.000
 9BZ  H9   C05  C06  112.13  3.000
 9BZ  H8   C05  C06  111.64  3.000
 9BZ  H9   C05  S04  109.40  3.000
 9BZ  H8   C05  S04  110.74  3.000
 9BZ  C06  C05  S04  104.16  3.000
 9BZ  H10  C06  S13  106.99  3.000
 9BZ  H10  C06  C05  109.60  3.000
 9BZ  S13  C06  C05  113.79  3.000
 9BZ  H10  C06  N07  113.26  3.000
 9BZ  C05  C06  N07  107.62  3.000
 9BZ  S13  C06  N07  105.64  3.000
 9BZ  C12  S13  C06   93.03  3.000
 9BZ  C14  C12  C15  109.71  3.000
 9BZ  C15  C12  S13  108.47  3.000
 9BZ  C14  C12  S13  110.23  3.000
 9BZ  S13  C12  C08  102.39  3.000
 9BZ  C15  C12  C08  116.03  3.000
 9BZ  C14  C12  C08  109.72  3.000
 9BZ  H13  C15  H12  107.68  3.000
 9BZ  H13  C15  H11  107.96  3.000
 9BZ  H12  C15  H11  108.14  3.000
 9BZ  H13  C15  C12  110.11  3.000
 9BZ  H12  C15  C12  110.19  3.000
 9BZ  H11  C15  C12  112.60  3.000
 9BZ  H16  C14  H15  107.66  3.000
 9BZ  H16  C14  H14  107.98  3.000
 9BZ  H15  C14  H14  107.98  3.000
 9BZ  H16  C14  C12  111.97  3.000
 9BZ  H15  C14  C12  110.13  3.000
 9BZ  H14  C14  C12  110.96  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
 9BZ  Var_01  C06  C05  S04  C03  -28.86  30.0  1
 9BZ  Var_02  C14  C12  S13  C06   85.85  30.0  1
 9BZ  Var_03  H14  C14  C12  C08  169.17  30.0  3
 9BZ  Var_04  H11  C15  C12  C08  -59.81  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
 9BZ  chir_01  C08  C12  C09  N07  negativ
 9BZ  chir_02  C03  S04  N07  C02  negativ
 9BZ  chir_03  C06  S13  N07  C05  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
 9BZ  plan-1  O11  0.020
 9BZ  plan-1  C09  0.020
 9BZ  plan-1  O10  0.020
 9BZ  plan-1  C08  0.020

