# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 23:57:08 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: 3-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cccc(c1)c2ccc(cc2)c3[nH]nnn3
#
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
 L43  L43  '3-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]benzoic acid'  ligand  29  20  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L43
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
 L43  N1   N  N      0  -0.139   6.1578  -0.0717   0.3325
 L43  C2   C  CR16   0  -0.360  -2.4991   0.2859   0.2235
 L43  N2   N  N      0  -0.073   6.0178   1.1281  -0.0726
 L43  N3   N  NR15   0  -0.508   4.7199   1.3171  -0.2337
 L43  C4   C  CR6    0   0.093  -0.1396  -0.4874  -0.0231
 L43  C5   C  CR16   0  -0.297   0.7471  -1.4764   0.4102
 L43  C7   C  CR6    0   0.038   2.6302  -0.0195   0.0449
 L43  C6   C  CR16   0  -0.257   2.1099  -1.2500   0.4447
 L43  C8   C  CR5    0   0.504   4.0686   0.1944   0.0855
 L43  C1   C  CR6    0  -0.079  -3.8726   0.0757   0.1807
 L43  C10  C  CR16   0  -0.296   0.3918   0.7415  -0.4185
 L43  C11  C  CR16   0  -0.319  -2.0908  -1.9946  -0.4032
 L43  C12  C  CR16   0  -0.230  -3.4585  -2.2166  -0.4496
 L43  C13  C  CR16   0  -0.301  -4.3452  -1.1887  -0.1612
 L43  C3   C  CR6    0   0.112  -1.5932  -0.7344  -0.0664
 L43  C9   C  CR16   0  -0.264   1.7546   0.9747  -0.3869
 L43  N    N  N      0  -0.345   4.9818  -0.6828   0.4430
 L43  O    O  OC    -1  -0.592  -6.0531   0.9494   0.4084
 L43  O1   O  O      0  -0.591  -4.3315   2.2955   0.8459
 L43  H    H  HCR6   0   0.244  -2.1346   1.2638   0.5117
 L43  H3   H  HNR5   0   0.451   4.3725   2.2119  -0.5485
 L43  H1   H  HCR6   0   0.264   0.3690  -2.4334   0.7456
 L43  H2   H  HCR6   0   0.267   2.7725  -2.0317   0.7914
 L43  H5   H  HCR6   0   0.266  -0.2629   1.5245  -0.7785
 L43  H6   H  HCR6   0   0.254  -1.4101  -2.7996  -0.6511
 L43  H7   H  HCR6   0   0.253  -3.8322  -3.1958  -0.7206
 L43  H8   H  HCR6   0   0.247  -5.4115  -1.3664  -0.2013
 L43  H4   H  HCR6   0   0.257   2.1191   1.9393  -0.7164
 L43  C    C  C      0   0.401  -4.8393   1.2093   0.5084

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
 L43  N1   N    aromatic  1.330  0.020  1.330
 L43  N1   N2   aromatic  1.274  0.020  1.274
 L43  N    C8   aromatic  1.316  0.020  1.316
 L43  N2   N3   aromatic  1.321  0.020  1.321
 L43  C8   N3   aromatic  1.337  0.020  1.337
 L43  C8   C7   single    1.455  0.020  1.455
 L43  C9   C7   aromatic  1.393  0.020  1.393
 L43  C9   C10  aromatic  1.383  0.020  1.383
 L43  C7   C6   aromatic  1.394  0.020  1.394
 L43  C10  C4   aromatic  1.396  0.020  1.396
 L43  O1   C    deloc     1.246  0.020  1.246
 L43  C6   C5   aromatic  1.382  0.020  1.382
 L43  C4   C5   aromatic  1.397  0.020  1.397
 L43  C4   C3   single    1.475  0.020  1.475
 L43  C2   C3   aromatic  1.395  0.020  1.395
 L43  C2   C1   aromatic  1.390  0.020  1.390
 L43  C    C1   single    1.526  0.020  1.526
 L43  C    O    deloc     1.245  0.020  1.245
 L43  C3   C11  aromatic  1.396  0.020  1.396
 L43  C1   C13  aromatic  1.392  0.020  1.392
 L43  C11  C12  aromatic  1.386  0.020  1.386
 L43  C13  C12  aromatic  1.388  0.020  1.388
 L43  C2   H    single    0.930  0.020  1.080
 L43  N3   H3   single    0.860  0.020  1.020
 L43  C5   H1   single    0.930  0.020  1.080
 L43  C6   H2   single    0.930  0.020  1.080
 L43  C10  H5   single    0.930  0.020  1.080
 L43  C11  H6   single    0.930  0.020  1.080
 L43  C12  H7   single    0.930  0.020  1.080
 L43  C13  H8   single    0.930  0.020  1.080
 L43  C9   H4   single    0.930  0.020  1.080

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
 L43  N    N1   N2   111.22  3.000
 L43  H    C2   C3   119.83  3.000
 L43  H    C2   C1   118.52  3.000
 L43  C3   C2   C1   121.64  3.000
 L43  N3   N2   N1   106.34  3.000
 L43  H3   N3   C8   130.60  3.000
 L43  H3   N3   N2   120.17  3.000
 L43  C8   N3   N2   109.23  3.000
 L43  C3   C4   C10  120.94  3.000
 L43  C3   C4   C5   121.06  3.000
 L43  C10  C4   C5   118.00  3.000
 L43  H1   C5   C6   118.79  3.000
 L43  H1   C5   C4   120.03  3.000
 L43  C6   C5   C4   121.17  3.000
 L43  C9   C7   C8   121.67  3.000
 L43  C9   C7   C6   118.94  3.000
 L43  C8   C7   C6   119.39  3.000
 L43  H2   C6   C7   120.06  3.000
 L43  H2   C6   C5   119.58  3.000
 L43  C7   C6   C5   120.36  3.000
 L43  N    C8   C7   126.57  3.000
 L43  C7   C8   N3   126.77  3.000
 L43  N    C8   N3   106.65  3.000
 L43  C13  C1   C    120.82  3.000
 L43  C13  C1   C2   118.70  3.000
 L43  C    C1   C2   120.47  3.000
 L43  H5   C10  C9   118.80  3.000
 L43  H5   C10  C4   120.06  3.000
 L43  C9   C10  C4   121.13  3.000
 L43  H6   C11  C3   120.14  3.000
 L43  H6   C11  C12  119.56  3.000
 L43  C3   C11  C12  120.28  3.000
 L43  H7   C12  C13  120.10  3.000
 L43  H7   C12  C11  119.59  3.000
 L43  C13  C12  C11  120.31  3.000
 L43  H8   C13  C12  120.02  3.000
 L43  H8   C13  C1   119.53  3.000
 L43  C12  C13  C1   120.45  3.000
 L43  C11  C3   C4   120.63  3.000
 L43  C11  C3   C2   118.62  3.000
 L43  C4   C3   C2   120.75  3.000
 L43  H4   C9   C10  118.36  3.000
 L43  H4   C9   C7   121.24  3.000
 L43  C10  C9   C7   120.40  3.000
 L43  C8   N    N1   106.55  3.000
 L43  O1   C    O    126.96  3.000
 L43  O    C    C1   116.44  3.000
 L43  O1   C    C1   116.60  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
 L43  CONST_01  N3   C8   N    N1     0.00   0.0  0
 L43  CONST_02  C7   C8   N    N1   180.00   0.0  0
 L43  CONST_03  C8   N3   N2   N1     0.00   0.0  0
 L43  CONST_06  C12  C11  C3   C2     0.00   0.0  0
 L43  CONST_07  C12  C13  C1   C2     0.00   0.0  0
 L43  CONST_08  C8   N    N1   N2     0.00   0.0  0
 L43  CONST_09  N    C8   N3   N2     0.00   0.0  0
 L43  CONST_10  C7   C8   N3   N2   180.00   0.0  0
 L43  CONST_11  N    N1   N2   N3     0.00   0.0  0
 L43  CONST_12  C9   C7   C8   N3     0.00   0.0  0
 L43  CONST_13  C6   C7   C8   N3   180.00   0.0  0
 L43  CONST_14  C7   C9   C10  C4     0.00   0.0  0
 L43  CONST_15  C7   C6   C5   C4     0.00   0.0  0
 L43  CONST_16  C1   C2   C3   C4   180.00   0.0  0
 L43  CONST_17  C12  C11  C3   C4   180.00   0.0  0
 L43  CONST_18  C8   C7   C6   C5   180.00   0.0  0
 L43  CONST_19  C9   C7   C6   C5     0.00   0.0  0
 L43  CONST_20  C9   C10  C4   C5     0.00   0.0  0
 L43  CONST_22  N    C8   C7   C6     0.00   0.0  0
 L43  CONST_23  C10  C9   C7   C6     0.00   0.0  0
 L43  CONST_24  C10  C4   C5   C6     0.00   0.0  0
 L43  CONST_25  C3   C4   C5   C6   180.00   0.0  0
 L43  CONST_26  C10  C9   C7   C8   180.00   0.0  0
 L43  CONST_27  C11  C3   C2   C1     0.00   0.0  0
 L43  CONST_28  C11  C12  C13  C1     0.00   0.0  0
 L43  CONST_30  C3   C2   C1   C13    0.00   0.0  0
 L43  CONST_31  C3   C11  C12  C13    0.00   0.0  0
 L43  CONST_32  C9   C10  C4   C3   180.00   0.0  0
 L43  CONST_33  N    C8   C7   C9   180.00   0.0  0
 L43  CONST_34  C3   C2   C1   C    180.00   0.0  0
 L43  CONST_35  C12  C13  C1   C    180.00   0.0  0
 L43  CONST_36  H3   N3   N2   N1   180.00   0.0  0
 L43  CONST_37  H6   C11  C3   C2   180.00   0.0  0
 L43  CONST_38  H8   C13  C1   C2   180.00   0.0  0
 L43  CONST_39  H4   C9   C10  C4   180.00   0.0  0
 L43  CONST_40  H2   C6   C5   C4   180.00   0.0  0
 L43  CONST_41  H    C2   C3   C4     0.00   0.0  0
 L43  CONST_42  H5   C10  C4   C5   180.00   0.0  0
 L43  CONST_43  H1   C5   C6   C7   180.00   0.0  0
 L43  CONST_44  H7   C12  C13  C1   180.00   0.0  0
 L43  Var_01    O1   C    C1   C2    -1.99  30.0  3

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
 L43  plan-1  N1   0.020
 L43  plan-1  N2   0.020
 L43  plan-1  N3   0.020
 L43  plan-1  C7   0.020
 L43  plan-1  C8   0.020
 L43  plan-1  N    0.020
 L43  plan-1  H3   0.020
 L43  plan-2  C2   0.020
 L43  plan-2  C4   0.020
 L43  plan-2  C1   0.020
 L43  plan-2  C11  0.020
 L43  plan-2  C12  0.020
 L43  plan-2  C13  0.020
 L43  plan-2  C3   0.020
 L43  plan-2  H    0.020
 L43  plan-2  H6   0.020
 L43  plan-2  H7   0.020
 L43  plan-2  H8   0.020
 L43  plan-2  C    0.020
 L43  plan-3  C4   0.020
 L43  plan-3  C5   0.020
 L43  plan-3  C7   0.020
 L43  plan-3  C6   0.020
 L43  plan-3  C8   0.020
 L43  plan-3  C10  0.020
 L43  plan-3  C3   0.020
 L43  plan-3  C9   0.020
 L43  plan-3  H1   0.020
 L43  plan-3  H2   0.020
 L43  plan-3  H5   0.020
 L43  plan-3  H4   0.020
 L43  plan-4  C1   0.020
 L43  plan-4  O    0.020
 L43  plan-4  O1   0.020
 L43  plan-4  C    0.020

