# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 13:39:54 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 5-phenyltetrazolo[1,5-a]pyrimidin-7-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(nc2nnnn12)c3ccccc3
#
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
 8ZM  8ZM  5-phenyltetrazolo[1,5-a]pyrimidin-7-ol  ligand  23  16  .  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_8ZM
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
 8ZM  C4    C  CR6   0   0.059   1.8431   0.0363  -0.0146
 8ZM  C7    C  CR6   0   0.287   0.3722  -0.0624  -0.0362
 8ZM  C6    C  CR16  0  -0.238   4.0305  -0.9540  -0.2667
 8ZM  C9    C  CR6   0   0.689  -1.6241  -1.3886   0.1781
 8ZM  C8    C  CR16  0  -0.506  -0.2591  -1.3098   0.1957
 8ZM  C1    C  CR16  0  -0.251   4.6236   0.2660   0.0284
 8ZM  C2    C  CR16  0  -0.239   3.8280   1.3729   0.2980
 8ZM  C3    C  CR16  0  -0.271   2.4478   1.2622   0.2701
 8ZM  C5    C  CR16  0  -0.304   2.6490  -1.0704  -0.2838
 8ZM  N10   N  N     0  -0.425  -2.2816  -0.2260  -0.0661
 8ZM  C11   C  CR56  0   0.650  -1.6193   0.9467  -0.2675
 8ZM  N12   N  N     0  -0.475  -0.2981   1.0504  -0.2596
 8ZM  N13   N  N     0  -0.379  -2.5450   1.8722  -0.4628
 8ZM  N14   N  N     0  -0.099  -3.7073   1.2501  -0.3744
 8ZM  N15   N  N     0  -0.101  -3.5986  -0.0011  -0.1393
 8ZM  O16   O  OH1   0  -0.554  -2.3901  -2.4276   0.3746
 8ZM  HC6   H  HCR6  0   0.267   4.6429  -1.8177  -0.4885
 8ZM  HC8   H  HCR6  0   0.316   0.3160  -2.1969   0.4167
 8ZM  HC1   H  HCR6  0   0.267   5.7018   0.3548   0.0462
 8ZM  HC2   H  HCR6  0   0.265   4.2842   2.3254   0.5332
 8ZM  HC3   H  HCR6  0   0.264   1.8339   2.1270   0.4823
 8ZM  HC5   H  HCR6  0   0.263   2.2092  -2.0266  -0.5354
 8ZM  HO16  H  HOH1  0   0.516  -1.8670  -3.2257   0.5366

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
 8ZM  O16  C9    single    1.306  0.020  1.306
 8ZM  C6   C5    aromatic  1.386  0.020  1.386
 8ZM  C6   C1    aromatic  1.388  0.020  1.388
 8ZM  C5   C4    aromatic  1.395  0.020  1.395
 8ZM  C8   C9    aromatic  1.367  0.020  1.367
 8ZM  C8   C7    aromatic  1.417  0.020  1.417
 8ZM  C9   N10   aromatic  1.358  0.020  1.358
 8ZM  C1   C2    aromatic  1.390  0.020  1.390
 8ZM  C4   C7    single    1.474  0.020  1.474
 8ZM  C4   C3    aromatic  1.396  0.020  1.396
 8ZM  C7   N12   aromatic  1.318  0.020  1.318
 8ZM  N10  N15   aromatic  1.338  0.020  1.338
 8ZM  N10  C11   aromatic  1.362  0.020  1.362
 8ZM  C2   C3    aromatic  1.385  0.020  1.385
 8ZM  N15  N14   aromatic  1.278  0.020  1.278
 8ZM  N12  C11   aromatic  1.325  0.020  1.325
 8ZM  C11  N13   aromatic  1.323  0.020  1.323
 8ZM  N14  N13   aromatic  1.321  0.020  1.321
 8ZM  C6   HC6   single    0.930  0.020  1.080
 8ZM  C8   HC8   single    0.930  0.020  1.080
 8ZM  C1   HC1   single    0.930  0.020  1.080
 8ZM  C2   HC2   single    0.930  0.020  1.080
 8ZM  C3   HC3   single    0.930  0.020  1.080
 8ZM  C5   HC5   single    0.930  0.020  1.080
 8ZM  O16  HO16  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
 8ZM  C5    C4   C3   119.05  3.000
 8ZM  C3    C4   C7   119.59  3.000
 8ZM  C5    C4   C7   121.36  3.000
 8ZM  N12   C7   C8   122.98  3.000
 8ZM  N12   C7   C4   116.96  3.000
 8ZM  C8    C7   C4   120.06  3.000
 8ZM  HC6   C6   C5   119.64  3.000
 8ZM  HC6   C6   C1   120.22  3.000
 8ZM  C5    C6   C1   120.14  3.000
 8ZM  O16   C9   N10  115.11  3.000
 8ZM  N10   C9   C8   115.87  3.000
 8ZM  O16   C9   C8   129.01  3.000
 8ZM  HC8   C8   C9   119.14  3.000
 8ZM  HC8   C8   C7   121.28  3.000
 8ZM  C9    C8   C7   119.56  3.000
 8ZM  HC1   C1   C2   120.13  3.000
 8ZM  HC1   C1   C6   120.09  3.000
 8ZM  C2    C1   C6   119.78  3.000
 8ZM  HC2   C2   C3   119.67  3.000
 8ZM  HC2   C2   C1   120.13  3.000
 8ZM  C3    C2   C1   120.20  3.000
 8ZM  HC3   C3   C2   119.85  3.000
 8ZM  HC3   C3   C4   119.75  3.000
 8ZM  C2    C3   C4   120.39  3.000
 8ZM  HC5   C5   C6   118.81  3.000
 8ZM  HC5   C5   C4   120.73  3.000
 8ZM  C6    C5   C4   120.44  3.000
 8ZM  N15   N10  C11  109.02  3.000
 8ZM  C11   N10  C9   121.90  3.000
 8ZM  N15   N10  C9   129.08  3.000
 8ZM  N13   C11  N12  130.05  3.000
 8ZM  N13   C11  N10  106.49  3.000
 8ZM  N12   C11  N10  123.46  3.000
 8ZM  C11   N12  C7   116.22  3.000
 8ZM  N14   N13  C11  106.04  3.000
 8ZM  N15   N14  N13  113.48  3.000
 8ZM  N14   N15  N10  104.97  3.000
 8ZM  HO16  O16  C9   111.37  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
 8ZM  CONST_01  C1   C6   C5   C4     0.00  0.0  0
 8ZM  CONST_02  C9   C8   C7   C4   180.00  0.0  0
 8ZM  CONST_03  C11  N12  C7   C4   180.00  0.0  0
 8ZM  CONST_04  C1   C2   C3   C4     0.00  0.0  0
 8ZM  CONST_05  N10  C9   C8   C7     0.00  0.0  0
 8ZM  CONST_06  C6   C5   C4   C7   180.00  0.0  0
 8ZM  CONST_07  C2   C3   C4   C7   180.00  0.0  0
 8ZM  CONST_08  N10  C11  N12  C7     0.00  0.0  0
 8ZM  CONST_09  N13  C11  N12  C7   180.00  0.0  0
 8ZM  CONST_10  C3   C4   C5   C6     0.00  0.0  0
 8ZM  CONST_11  C3   C2   C1   C6     0.00  0.0  0
 8ZM  CONST_12  N12  C7   C8   C9     0.00  0.0  0
 8ZM  CONST_13  N14  N15  N10  C9   180.00  0.0  0
 8ZM  CONST_14  N12  C11  N10  C9     0.00  0.0  0
 8ZM  CONST_15  N13  C11  N10  C9   180.00  0.0  0
 8ZM  CONST_16  N15  N10  C9   C8   180.00  0.0  0
 8ZM  CONST_17  C11  N10  C9   C8     0.00  0.0  0
 8ZM  CONST_20  C11  N12  C7   C8     0.00  0.0  0
 8ZM  CONST_21  C5   C6   C1   C2     0.00  0.0  0
 8ZM  CONST_22  C5   C4   C3   C2     0.00  0.0  0
 8ZM  CONST_25  N13  N14  N15  N10    0.00  0.0  0
 8ZM  CONST_26  N14  N13  C11  N10    0.00  0.0  0
 8ZM  CONST_27  N14  N15  N10  C11    0.00  0.0  0
 8ZM  CONST_28  N15  N14  N13  C11    0.00  0.0  0
 8ZM  CONST_29  N15  N10  C11  N12  180.00  0.0  0
 8ZM  CONST_30  N14  N13  C11  N12  180.00  0.0  0
 8ZM  CONST_31  N15  N10  C11  N13    0.00  0.0  0
 8ZM  CONST_32  O16  C9   C8   C7   180.00  0.0  0
 8ZM  CONST_33  O16  C9   N10  C11  180.00  0.0  0
 8ZM  CONST_34  O16  C9   N10  N15    0.00  0.0  0
 8ZM  CONST_35  HC6  C6   C5   C4   180.00  0.0  0
 8ZM  CONST_36  HC8  C8   C7   C4     0.00  0.0  0
 8ZM  CONST_37  HC2  C2   C3   C4   180.00  0.0  0
 8ZM  CONST_38  HC5  C5   C4   C7     0.00  0.0  0
 8ZM  CONST_39  HC3  C3   C4   C7     0.00  0.0  0
 8ZM  CONST_40  HC1  C1   C2   C3   180.00  0.0  0

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
 8ZM  plan-1  C4   0.020
 8ZM  plan-1  C7   0.020
 8ZM  plan-1  C6   0.020
 8ZM  plan-1  C1   0.020
 8ZM  plan-1  C2   0.020
 8ZM  plan-1  C3   0.020
 8ZM  plan-1  C5   0.020
 8ZM  plan-1  HC6  0.020
 8ZM  plan-1  HC1  0.020
 8ZM  plan-1  HC2  0.020
 8ZM  plan-1  HC3  0.020
 8ZM  plan-1  HC5  0.020
 8ZM  plan-2  C4   0.020
 8ZM  plan-2  C7   0.020
 8ZM  plan-2  C9   0.020
 8ZM  plan-2  C8   0.020
 8ZM  plan-2  N10  0.020
 8ZM  plan-2  C11  0.020
 8ZM  plan-2  N12  0.020
 8ZM  plan-2  N13  0.020
 8ZM  plan-2  N14  0.020
 8ZM  plan-2  N15  0.020
 8ZM  plan-2  O16  0.020
 8ZM  plan-2  HC8  0.020

