# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 15:18:24 2022
#   Inital geometry file: a 76 line input string
#   Ligand name: (1R)-1,4-anhydro-1-(4-carbamoyl-1,3-thiazol-2-yl)-D-ribitol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1csc(n1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O
#
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
 TIZ  TIZ  (1R)-1,4-anhydro-1-(4-carbamoyl-1,3-thiazol-2-yl)-D-ribitol  ligand  29  17  .  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_TIZ
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
 TIZ  O2'   O  OH1   0  -0.654  -1.8104   1.4433  -0.1799
 TIZ  C2'   C  CH1   0  -0.052  -0.8965   0.6965   0.5695
 TIZ  C3'   C  CH1   0  -0.010  -1.5158  -0.4181   1.4219
 TIZ  O3'   O  OH1   0  -0.669  -2.7338  -0.0043   1.9821
 TIZ  C4'   C  CH1   0  -0.055  -0.4835  -0.5391   2.5313
 TIZ  C5'   C  CH2   0  -0.140   0.6789  -1.4377   2.1454
 TIZ  O5'   O  OH1   0  -0.668   1.6223  -1.4286   3.1881
 TIZ  O4'   O  O2    0  -0.481  -0.0666   0.7987   2.7860
 TIZ  C1'   C  CH1   0   0.002  -0.2496   1.5933   1.6461
 TIZ  C1M   C  CR5   0   0.018   1.0648   2.1313   1.1711
 TIZ  N1H   N  N     0  -0.385   2.2032   1.5775   1.4068
 TIZ  S1J   S  S2    0   0.271   1.1597   3.5275   0.1533
 TIZ  C1F   C  CR15  0  -0.516   2.8528   3.3226   0.0517
 TIZ  C1L   C  CR5   0   0.223   3.2216   2.2375   0.7831
 TIZ  C1K   C  C     0   0.463   4.6175   1.7474   0.9206
 TIZ  O1B   O  O     0  -0.480   5.5495   2.3199   0.3727
 TIZ  N1A   N  NH2   0  -0.807   4.7373   0.6501   1.6765
 TIZ  HO2'  H  HOH1  0   0.469  -1.9333   1.0176  -1.0343
 TIZ  H2'   H  HCH1  0   0.261  -0.1231   0.2596  -0.0729
 TIZ  H3'   H  HCH1  0   0.243  -1.6257  -1.3499   0.8511
 TIZ  HO3'  H  HOH1  0   0.447  -3.2385   0.4427   1.2926
 TIZ  H4'   H  HCH1  0   0.257  -0.9345  -0.9236   3.4517
 TIZ  H5'1  H  HCH2  0   0.199   1.1248  -1.1068   1.1995
 TIZ  H5'2  H  HCH2  0   0.207   0.2732  -2.4430   1.9712
 TIZ  HO5'  H  HOH1  0   0.457   2.3531  -1.9980   2.9326
 TIZ  H1'   H  HCH1  0   0.268  -0.9260   2.4265   1.8756
 TIZ  H1F   H  HCR5  0   0.318   3.4736   3.9918  -0.5224
 TIZ  H1A1  H  HNH2  0   0.407   3.9282   0.2224   2.0976
 TIZ  H1A2  H  HNH2  0   0.407   5.6379   0.2251   1.8228

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
 TIZ  O2'  C2'   single  1.398  0.020  1.398
 TIZ  O2'  HO2'  single  0.850  0.020  0.980
 TIZ  C2'  C1'   single  1.543  0.020  1.543
 TIZ  C2'  C3'   single  1.534  0.020  1.534
 TIZ  C2'  H2'   single  0.970  0.020  1.090
 TIZ  C3'  C4'   single  1.520  0.020  1.520
 TIZ  C3'  O3'   single  1.403  0.020  1.403
 TIZ  C3'  H3'   single  0.970  0.020  1.090
 TIZ  O3'  HO3'  single  0.850  0.020  0.980
 TIZ  C4'  C5'   single  1.519  0.020  1.519
 TIZ  C4'  O4'   single  1.424  0.020  1.424
 TIZ  C4'  H4'   single  0.970  0.020  1.090
 TIZ  C5'  O5'   single  1.406  0.020  1.406
 TIZ  C5'  H5'1  single  0.970  0.020  1.090
 TIZ  C5'  H5'2  single  0.970  0.020  1.090
 TIZ  O5'  HO5'  single  0.850  0.020  0.980
 TIZ  O4'  C1'   single  1.402  0.020  1.402
 TIZ  C1'  C1M   single  1.498  0.020  1.498
 TIZ  C1'  H1'   single  0.970  0.020  1.090
 TIZ  C1M  S1J   single  1.730  0.020  1.730
 TIZ  C1M  N1H   double  1.288  0.020  1.288
 TIZ  N1H  C1L   single  1.364  0.020  1.364
 TIZ  S1J  C1F   single  1.708  0.020  1.708
 TIZ  C1F  C1L   double  1.360  0.020  1.360
 TIZ  C1F  H1F   single  0.930  0.020  1.080
 TIZ  C1L  C1K   single  1.486  0.020  1.486
 TIZ  C1K  O1B   double  1.223  0.020  1.223
 TIZ  C1K  N1A   single  1.338  0.020  1.338
 TIZ  N1A  H1A1  single  0.860  0.020  1.020
 TIZ  N1A  H1A2  single  0.860  0.020  1.020

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
 TIZ  HO2'  O2'  C2'   108.85  3.000
 TIZ  H2'   C2'  C1'   110.16  3.000
 TIZ  H2'   C2'  C3'   108.72  3.000
 TIZ  C1'   C2'  C3'   101.76  3.000
 TIZ  H2'   C2'  O2'   111.09  3.000
 TIZ  C3'   C2'  O2'   114.97  3.000
 TIZ  C1'   C2'  O2'   109.73  3.000
 TIZ  H3'   C3'  C4'   112.32  3.000
 TIZ  H3'   C3'  O3'   111.77  3.000
 TIZ  C4'   C3'  O3'   108.75  3.000
 TIZ  H3'   C3'  C2'   111.60  3.000
 TIZ  O3'   C3'  C2'   110.98  3.000
 TIZ  C4'   C3'  C2'   100.91  3.000
 TIZ  HO3'  O3'  C3'   107.79  3.000
 TIZ  H4'   C4'  O4'   107.47  3.000
 TIZ  H4'   C4'  C5'   108.73  3.000
 TIZ  O4'   C4'  C5'   112.15  3.000
 TIZ  H4'   C4'  C3'   111.21  3.000
 TIZ  O4'   C4'  C3'   104.75  3.000
 TIZ  C5'   C4'  C3'   112.41  3.000
 TIZ  H5'2  C5'  H5'1  106.83  3.000
 TIZ  H5'2  C5'  O5'   111.81  3.000
 TIZ  H5'1  C5'  O5'   111.39  3.000
 TIZ  H5'2  C5'  C4'   107.41  3.000
 TIZ  H5'1  C5'  C4'   110.59  3.000
 TIZ  O5'   C5'  C4'   108.73  3.000
 TIZ  HO5'  O5'  C5'   108.01  3.000
 TIZ  C1'   O4'  C4'   110.42  3.000
 TIZ  H1'   C1'  C1M   109.54  3.000
 TIZ  H1'   C1'  O4'   109.93  3.000
 TIZ  C1M   C1'  O4'   110.31  3.000
 TIZ  H1'   C1'  C2'   109.19  3.000
 TIZ  C1M   C1'  C2'   110.82  3.000
 TIZ  O4'   C1'  C2'   107.01  3.000
 TIZ  S1J   C1M  N1H   113.97  3.000
 TIZ  N1H   C1M  C1'   124.29  3.000
 TIZ  S1J   C1M  C1'   121.64  3.000
 TIZ  C1L   N1H  C1M   111.60  3.000
 TIZ  C1F   S1J  C1M    89.57  3.000
 TIZ  H1F   C1F  C1L   128.72  3.000
 TIZ  H1F   C1F  S1J   121.85  3.000
 TIZ  C1L   C1F  S1J   109.42  3.000
 TIZ  C1K   C1L  C1F   124.60  3.000
 TIZ  C1K   C1L  N1H   119.96  3.000
 TIZ  C1F   C1L  N1H   115.43  3.000
 TIZ  N1A   C1K  O1B   124.65  3.000
 TIZ  N1A   C1K  C1L   114.02  3.000
 TIZ  O1B   C1K  C1L   121.33  3.000
 TIZ  H1A2  N1A  H1A1  118.60  3.000
 TIZ  H1A2  N1A  C1K   120.57  3.000
 TIZ  H1A1  N1A  C1K   120.82  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
 TIZ  CONST_01  H1A1  N1A  C1K  C1L     0.00   0.0  0
 TIZ  CONST_02  H1A2  N1A  C1K  C1L   180.00   0.0  0
 TIZ  Var_01    O1B   C1K  C1L  N1H  -179.99  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
 TIZ  chir_01  C2'  O2'  C1'  C3'  negativ
 TIZ  chir_02  C3'  O3'  C4'  C2'  positiv
 TIZ  chir_03  C4'  O4'  C3'  C5'  negativ
 TIZ  chir_04  C1'  O4'  C1M  C2'  negativ

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
 TIZ  plan-1  C1'   0.020
 TIZ  plan-1  C1M   0.020
 TIZ  plan-1  N1H   0.020
 TIZ  plan-1  S1J   0.020
 TIZ  plan-1  C1F   0.020
 TIZ  plan-1  C1L   0.020
 TIZ  plan-1  C1K   0.020
 TIZ  plan-1  H1F   0.020
 TIZ  plan-2  C1L   0.020
 TIZ  plan-2  C1K   0.020
 TIZ  plan-2  O1B   0.020
 TIZ  plan-2  N1A   0.020
 TIZ  plan-2  H1A1  0.020
 TIZ  plan-2  H1A2  0.020

