# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 04:33:35 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: tetrazolo[5,1-b]quinazolin-9-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1n2nnnc2nc3ccccc13
#
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
 9BV  9BV  tetrazolo[5,1-b]quinazolin-9-ol  ligand  19  14  .  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_9BV
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
 9BV  C4    C  CR66  0   0.266   0.9486   0.9034  -0.0025
 9BV  C7    C  CR6   0   0.683  -0.2734  -1.1872  -0.0131
 9BV  C6    C  CR16  0  -0.253   2.1855  -1.2425  -0.0068
 9BV  C9    C  CR56  0   0.633  -1.2932   0.9733  -0.0057
 9BV  C1    C  CR16  0  -0.258   3.3635  -0.5611  -0.0011
 9BV  C2    C  CR16  0  -0.224   3.3656   0.8558   0.0028
 9BV  C3    C  CR16  0  -0.308   2.2023   1.5666   0.0020
 9BV  C5    C  CR66  0  -0.091   0.9587  -0.5292  -0.0076
 9BV  N8    N  N     0  -0.450  -1.3554  -0.4001  -0.0114
 9BV  N10   N  N     0  -0.481  -0.1703   1.6426  -0.0014
 9BV  N11   N  N     0  -0.392  -2.5599   1.3916  -0.0051
 9BV  N12   N  N     0  -0.083  -3.3087   0.3109  -0.0101
 9BV  N13   N  N     0  -0.132  -2.6468  -0.7822  -0.0142
 9BV  O14   O  OH1   0  -0.545  -0.3895  -2.4799  -0.0193
 9BV  HC6   H  HCR6  0   0.281   2.1805  -2.3237  -0.0103
 9BV  HC1   H  HCR6  0   0.277   4.3014  -1.0986   0.0004
 9BV  HC2   H  HCR6  0   0.280   4.3113   1.3816   0.0070
 9BV  HC3   H  HCR6  0   0.277   2.2071   2.6481   0.0055
 9BV  HO14  H  HOH1  0   0.520  -1.3118  -2.7844  -0.0261

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
 9BV  C1   C2    aromatic  1.417  0.020  1.417
 9BV  C1   C6    aromatic  1.361  0.020  1.361
 9BV  C2   C3    aromatic  1.363  0.020  1.363
 9BV  C6   C5    aromatic  1.419  0.020  1.419
 9BV  C3   C4    aromatic  1.418  0.020  1.418
 9BV  C5   C4    aromatic  1.433  0.020  1.433
 9BV  C5   C7    aromatic  1.397  0.020  1.397
 9BV  C4   N10   aromatic  1.341  0.020  1.341
 9BV  O14  C7    single    1.298  0.020  1.298
 9BV  C7   N8    aromatic  1.338  0.020  1.338
 9BV  N10  C9    aromatic  1.307  0.020  1.307
 9BV  N8   C9    aromatic  1.375  0.020  1.375
 9BV  N8   N13   aromatic  1.347  0.020  1.347
 9BV  C9   N11   aromatic  1.334  0.020  1.334
 9BV  N13  N12   aromatic  1.278  0.020  1.278
 9BV  N11  N12   aromatic  1.315  0.020  1.315
 9BV  C6   HC6   single    0.930  0.020  1.080
 9BV  C1   HC1   single    0.930  0.020  1.080
 9BV  C2   HC2   single    0.930  0.020  1.080
 9BV  C3   HC3   single    0.930  0.020  1.080
 9BV  O14  HO14  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
 9BV  N10   C4   C5   123.85  3.000
 9BV  N10   C4   C3   118.68  3.000
 9BV  C5    C4   C3   117.47  3.000
 9BV  O14   C7   N8   120.90  3.000
 9BV  N8    C7   C5   115.86  3.000
 9BV  O14   C7   C5   123.24  3.000
 9BV  HC6   C6   C5   119.91  3.000
 9BV  HC6   C6   C1   120.31  3.000
 9BV  C5    C6   C1   119.78  3.000
 9BV  N11   C9   N10  130.93  3.000
 9BV  N11   C9   N8   105.68  3.000
 9BV  N10   C9   N8   123.39  3.000
 9BV  HC1   C1   C2   119.73  3.000
 9BV  HC1   C1   C6   120.14  3.000
 9BV  C2    C1   C6   120.13  3.000
 9BV  HC2   C2   C3   119.50  3.000
 9BV  HC2   C2   C1   119.16  3.000
 9BV  C3    C2   C1   121.34  3.000
 9BV  HC3   C3   C2   121.17  3.000
 9BV  HC3   C3   C4   118.13  3.000
 9BV  C2    C3   C4   120.70  3.000
 9BV  C6    C5   C7   121.72  3.000
 9BV  C7    C5   C4   117.70  3.000
 9BV  C6    C5   C4   120.57  3.000
 9BV  N13   N8   C9   109.07  3.000
 9BV  N13   N8   C7   127.48  3.000
 9BV  C9    N8   C7   123.44  3.000
 9BV  C9    N10  C4   115.75  3.000
 9BV  N12   N11  C9   106.44  3.000
 9BV  N13   N12  N11  114.08  3.000
 9BV  N12   N13  N8   104.72  3.000
 9BV  HO14  O14  C7   113.41  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
 9BV  CONST_01  C1   C2   C3   C4     0.00  0.0  0
 9BV  CONST_02  C1   C6   C5   C4     0.00  0.0  0
 9BV  CONST_03  N8   C7   C5   C4     0.00  0.0  0
 9BV  CONST_04  N8   C9   N10  C4     0.00  0.0  0
 9BV  CONST_05  N11  C9   N10  C4   180.00  0.0  0
 9BV  CONST_06  C1   C6   C5   C7   180.00  0.0  0
 9BV  CONST_07  C3   C4   C5   C7   180.00  0.0  0
 9BV  CONST_08  N10  C4   C5   C7     0.00  0.0  0
 9BV  CONST_09  N10  C9   N8   C7     0.00  0.0  0
 9BV  CONST_10  N11  C9   N8   C7   180.00  0.0  0
 9BV  CONST_11  N12  N13  N8   C7   180.00  0.0  0
 9BV  CONST_12  C3   C2   C1   C6     0.00  0.0  0
 9BV  CONST_13  C3   C4   C5   C6     0.00  0.0  0
 9BV  CONST_14  N10  C4   C5   C6   180.00  0.0  0
 9BV  CONST_15  N8   C7   C5   C6   180.00  0.0  0
 9BV  CONST_16  C3   C4   N10  C9   180.00  0.0  0
 9BV  CONST_17  C5   C4   N10  C9     0.00  0.0  0
 9BV  CONST_18  C5   C7   N8   C9     0.00  0.0  0
 9BV  CONST_19  N12  N13  N8   C9     0.00  0.0  0
 9BV  CONST_20  N13  N12  N11  C9     0.00  0.0  0
 9BV  CONST_21  C5   C6   C1   C2     0.00  0.0  0
 9BV  CONST_22  C5   C4   C3   C2     0.00  0.0  0
 9BV  CONST_23  N10  C4   C3   C2   180.00  0.0  0
 9BV  CONST_24  N13  N8   C7   C5   180.00  0.0  0
 9BV  CONST_25  N12  N11  C9   N8     0.00  0.0  0
 9BV  CONST_26  N11  N12  N13  N8     0.00  0.0  0
 9BV  CONST_27  N13  N8   C9   N10  180.00  0.0  0
 9BV  CONST_28  N12  N11  C9   N10  180.00  0.0  0
 9BV  CONST_29  N13  N8   C9   N11    0.00  0.0  0
 9BV  CONST_30  O14  C7   C5   C4   180.00  0.0  0
 9BV  CONST_31  O14  C7   C5   C6     0.00  0.0  0
 9BV  CONST_32  O14  C7   N8   C9   180.00  0.0  0
 9BV  CONST_33  O14  C7   N8   N13    0.00  0.0  0
 9BV  CONST_34  HC2  C2   C3   C4   180.00  0.0  0
 9BV  CONST_35  HC6  C6   C5   C4   180.00  0.0  0
 9BV  CONST_36  HC3  C3   C2   C1   180.00  0.0  0
 9BV  CONST_37  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
 9BV  plan-1  C4   0.020
 9BV  plan-1  C7   0.020
 9BV  plan-1  C6   0.020
 9BV  plan-1  C9   0.020
 9BV  plan-1  C1   0.020
 9BV  plan-1  C2   0.020
 9BV  plan-1  C3   0.020
 9BV  plan-1  C5   0.020
 9BV  plan-1  N8   0.020
 9BV  plan-1  N10  0.020
 9BV  plan-1  N11  0.020
 9BV  plan-1  N12  0.020
 9BV  plan-1  N13  0.020
 9BV  plan-1  O14  0.020
 9BV  plan-1  HC6  0.020
 9BV  plan-1  HC1  0.020
 9BV  plan-1  HC2  0.020
 9BV  plan-1  HC3  0.020

