# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 10:14:37 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: (5~{S},6~{S},7~{R},8~{S})-5-methyl-5,6,7,8-tetrahydro-[1,2,3,4]tetrazolo[1,5-a]pyridine-6,7,8-triol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1[C@H](O)[C@@H](O)[C@@H](O)c2nnnn12
#
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
 RPQ  RPQ  (5~{S},6~{S},7~{R},8~{S})-5-methyl-5,6,7,8-tetrahydro-[1,2,3,4]tetrazolo[1,5-a]pyridine-6,7,8-triol  ligand  23  13  .  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_RPQ
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
 RPQ  O3   O  OH1   0  -0.666   2.6573   1.2063   0.2572
 RPQ  C3   C  CR16  0   0.011   1.3950   0.6608   0.5212
 RPQ  C4   C  CR16  0   0.032   1.3206  -0.6893  -0.2003
 RPQ  O4   O  OH1   0  -0.666   2.3807  -1.5261   0.1723
 RPQ  C2   C  CR16  0  -0.091   0.2676   1.5855   0.0523
 RPQ  O2   O  OH1   0  -0.648   0.4969   1.9474  -1.2835
 RPQ  C1   C  CR56  0   0.509  -1.0130   0.8272   0.1779
 RPQ  N20  N  N     0  -0.348  -2.2402   1.2797   0.2571
 RPQ  N2   N  N     0  -0.136  -3.0242   0.2046   0.2955
 RPQ  N1   N  N     0  -0.080  -2.3360  -0.8700   0.2475
 RPQ  N5   N  N     0  -0.343  -1.0687  -0.5044   0.1661
 RPQ  C5   C  CR16  0  -0.102   0.0431  -1.4525   0.1670
 RPQ  C6   C  CH3   0  -0.665  -0.2328  -2.6156  -0.7682
 RPQ  H1   H  HOH1  0   0.465   2.8791   1.8358   0.9501
 RPQ  H2   H  HCR6  0   0.249   1.2516   0.4865   1.5975
 RPQ  H3   H  HCR6  0   0.233   1.3203  -0.5104  -1.2858
 RPQ  H4   H  HOH1  0   0.457   3.2041  -1.0604  -0.0093
 RPQ  H5   H  HCR6  0   0.274   0.2185   2.4623   0.7084
 RPQ  H6   H  HOH1  0   0.466  -0.1109   2.6555  -1.5198
 RPQ  H7   H  HCR6  0   0.295   0.1460  -1.8139   1.1943
 RPQ  H8   H  HCH3  0   0.256   0.6114  -3.3013  -0.7460
 RPQ  H9   H  HCH3  0   0.257  -1.1190  -3.1685  -0.4639
 RPQ  H10  H  HCH3  0   0.242  -0.3695  -2.2668  -1.7919

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
 RPQ  O3   C3   single    1.400  0.020  1.400
 RPQ  O2   C2   single    1.403  0.020  1.403
 RPQ  C3   C4   single    1.533  0.020  1.533
 RPQ  C3   C2   single    1.532  0.020  1.532
 RPQ  O4   C4   single    1.401  0.020  1.401
 RPQ  C4   C5   single    1.533  0.020  1.533
 RPQ  C2   C1   single    1.494  0.020  1.494
 RPQ  C1   N20  aromatic  1.310  0.020  1.310
 RPQ  C1   N5   aromatic  1.333  0.020  1.333
 RPQ  C5   N5   single    1.461  0.020  1.461
 RPQ  C5   C6   single    1.518  0.020  1.518
 RPQ  N20  N2   aromatic  1.331  0.020  1.331
 RPQ  N5   N1   aromatic  1.321  0.020  1.321
 RPQ  N2   N1   aromatic  1.277  0.020  1.277
 RPQ  O3   H1   single    0.850  0.020  0.980
 RPQ  C3   H2   single    0.970  0.020  1.090
 RPQ  C4   H3   single    0.970  0.020  1.090
 RPQ  O4   H4   single    0.850  0.020  0.980
 RPQ  C2   H5   single    0.970  0.020  1.090
 RPQ  O2   H6   single    0.850  0.020  0.980
 RPQ  C5   H7   single    0.970  0.020  1.090
 RPQ  C6   H8   single    0.970  0.020  1.090
 RPQ  C6   H9   single    0.970  0.020  1.090
 RPQ  C6   H10  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
 RPQ  H1   O3   C3   109.09  3.000
 RPQ  H2   C3   C2   107.42  3.000
 RPQ  H2   C3   C4   108.35  3.000
 RPQ  C2   C3   C4   110.61  3.000
 RPQ  H2   C3   O3   111.33  3.000
 RPQ  C2   C3   O3   111.76  3.000
 RPQ  C4   C3   O3   107.35  3.000
 RPQ  H3   C4   C5   108.49  3.000
 RPQ  H3   C4   O4   111.09  3.000
 RPQ  C5   C4   O4   105.64  3.000
 RPQ  H3   C4   C3   108.74  3.000
 RPQ  C5   C4   C3   111.48  3.000
 RPQ  O4   C4   C3   111.36  3.000
 RPQ  H4   O4   C4   107.93  3.000
 RPQ  H5   C2   C1   108.51  3.000
 RPQ  H5   C2   O2   111.77  3.000
 RPQ  C1   C2   O2   110.56  3.000
 RPQ  H5   C2   C3   109.43  3.000
 RPQ  C1   C2   C3   107.39  3.000
 RPQ  O2   C2   C3   109.08  3.000
 RPQ  H6   O2   C2   108.68  3.000
 RPQ  N5   C1   N20  107.84  3.000
 RPQ  N5   C1   C2   122.85  3.000
 RPQ  N20  C1   C2   129.25  3.000
 RPQ  N2   N20  C1   105.93  3.000
 RPQ  N1   N2   N20  111.17  3.000
 RPQ  N5   N1   N2   106.64  3.000
 RPQ  C5   N5   N1   123.37  3.000
 RPQ  N1   N5   C1   108.42  3.000
 RPQ  C5   N5   C1   128.06  3.000
 RPQ  H7   C5   C6   110.04  3.000
 RPQ  H7   C5   N5   106.65  3.000
 RPQ  C6   C5   N5   111.01  3.000
 RPQ  H7   C5   C4   108.13  3.000
 RPQ  C6   C5   C4   112.67  3.000
 RPQ  N5   C5   C4   108.12  3.000
 RPQ  H10  C6   H9   108.86  3.000
 RPQ  H10  C6   H8   108.55  3.000
 RPQ  H9   C6   H8   107.83  3.000
 RPQ  H10  C6   C5   110.87  3.000
 RPQ  H9   C6   C5   111.42  3.000
 RPQ  H8   C6   C5   109.23  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
 RPQ  CONST_01  N1  N2  N20  C1   0.00  0.0  0
 RPQ  CONST_02  N2  N1  N5   C1   0.00  0.0  0
 RPQ  CONST_03  N1  N5  C1   N20  0.00  0.0  0
 RPQ  CONST_04  N5  N1  N2   N20  0.00  0.0  0
 RPQ  CONST_05  N5  C1  N20  N2   0.00  0.0  0

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
 RPQ  chir_01  C3  O3  C4  C2  positiv
 RPQ  chir_02  C4  O4  C5  C3  negativ
 RPQ  chir_03  C2  O2  C3  C1  positiv
 RPQ  chir_04  C5  N5  C4  C6  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
 RPQ  plan-1  C2   0.020
 RPQ  plan-1  C1   0.020
 RPQ  plan-1  N20  0.020
 RPQ  plan-1  N2   0.020
 RPQ  plan-1  N1   0.020
 RPQ  plan-1  N5   0.020
 RPQ  plan-1  C5   0.020

