# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 07:20:40 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: 3-[3-(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)c2cccc(c2)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
 V7V  V7V  '3-[3-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]benzoic acid'  ligand  29  20  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_V7V
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
 V7V  N    N  N      0  -0.345  -3.8376  -1.3289  -0.6012
 V7V  O    O  OC    -1  -0.592   5.8867  -0.4270  -0.8503
 V7V  C1   C  CR6    0  -0.081   3.5879  -0.3927  -0.3153
 V7V  C10  C  CR16   0  -0.352  -1.2552  -0.0979  -0.0281
 V7V  C11  C  CR16   0  -0.319   1.2608  -1.5870   0.6671
 V7V  C12  C  CR16   0  -0.230   2.4485  -2.3015   0.6239
 V7V  C13  C  CR16   0  -0.302   3.6054  -1.7092   0.1374
 V7V  C2   C  CR16   0  -0.357   2.3912   0.3138  -0.2650
 V7V  C3   C  CR6    0   0.106   1.2200  -0.2649   0.2224
 V7V  C4   C  CR6    0   0.116  -0.0376   0.5084   0.2654
 V7V  C5   C  CR16   0  -0.305  -0.0331   1.8650   0.5973
 V7V  C6   C  CR16   0  -0.224  -1.2133   2.5902   0.6336
 V7V  C7   C  CR16   0  -0.297  -2.4215   1.9793   0.3405
 V7V  C8   C  CR6    0   0.081  -2.4440   0.6272   0.0064
 V7V  C9   C  CR5    0   0.505  -3.6907  -0.0524  -0.3205
 V7V  N1   N  N      0  -0.138  -5.1325  -1.5184  -0.8375
 V7V  N2   N  N      0  -0.071  -5.7864  -0.4315  -0.7177
 V7V  N3   N  NR15   0  -0.509  -4.9057   0.4989  -0.3948
 V7V  O1   O  O      0  -0.591   4.7371   1.4335  -1.2774
 V7V  H5   H  HCR6   0   0.265  -1.2823  -1.1431  -0.3080
 V7V  H6   H  HCR6   0   0.254   0.3694  -2.0532   1.0688
 V7V  H7   H  HCR6   0   0.252   2.4717  -3.3236   0.9800
 V7V  H8   H  HCR6   0   0.246   4.5288  -2.2725   0.1099
 V7V  H    H  HCR6   0   0.243   2.3754   1.3317  -0.6338
 V7V  H1   H  HCR6   0   0.266   0.8990   2.3550   0.8481
 V7V  H2   H  HCR6   0   0.271  -1.1940   3.6382   0.9000
 V7V  H3   H  HCR6   0   0.257  -3.3296   2.5666   0.3809
 V7V  H4   H  HNR5   0   0.451  -5.2045   1.4536  -0.2529
 V7V  C    C  C      0   0.400   4.8509   0.2640  -0.8635

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
 V7V  C5   C6   aromatic  1.386  0.020  1.386
 V7V  C5   C4   aromatic  1.397  0.020  1.397
 V7V  C6   C7   aromatic  1.385  0.020  1.385
 V7V  O1   C    deloc     1.246  0.020  1.246
 V7V  O    C    deloc     1.245  0.020  1.245
 V7V  C    C1   single    1.525  0.020  1.525
 V7V  C13  C1   aromatic  1.392  0.020  1.392
 V7V  C13  C12  aromatic  1.388  0.020  1.388
 V7V  C1   C2   aromatic  1.391  0.020  1.391
 V7V  C12  C11  aromatic  1.387  0.020  1.387
 V7V  C2   C3   aromatic  1.394  0.020  1.394
 V7V  C11  C3   aromatic  1.395  0.020  1.395
 V7V  C3   C4   single    1.477  0.020  1.477
 V7V  C4   C10  aromatic  1.392  0.020  1.392
 V7V  C7   C8   aromatic  1.393  0.020  1.393
 V7V  C10  C8   aromatic  1.393  0.020  1.393
 V7V  C8   C9   single    1.457  0.020  1.457
 V7V  C9   N    aromatic  1.315  0.020  1.315
 V7V  C9   N3   aromatic  1.336  0.020  1.336
 V7V  N    N1   aromatic  1.330  0.020  1.330
 V7V  N3   N2   aromatic  1.321  0.020  1.321
 V7V  N1   N2   aromatic  1.274  0.020  1.274
 V7V  C10  H5   single    0.930  0.020  1.080
 V7V  C11  H6   single    0.930  0.020  1.080
 V7V  C12  H7   single    0.930  0.020  1.080
 V7V  C13  H8   single    0.930  0.020  1.080
 V7V  C2   H    single    0.930  0.020  1.080
 V7V  C5   H1   single    0.930  0.020  1.080
 V7V  C6   H2   single    0.930  0.020  1.080
 V7V  C7   H3   single    0.930  0.020  1.080
 V7V  N3   H4   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
 V7V  N1   N    C9   106.55  3.000
 V7V  C2   C1   C13  118.65  3.000
 V7V  C2   C1   C    120.45  3.000
 V7V  C13  C1   C    120.89  3.000
 V7V  H5   C10  C8   119.19  3.000
 V7V  H5   C10  C4   119.81  3.000
 V7V  C8   C10  C4   120.98  3.000
 V7V  H6   C11  C3   120.13  3.000
 V7V  H6   C11  C12  119.64  3.000
 V7V  C3   C11  C12  120.21  3.000
 V7V  H7   C12  C13  120.02  3.000
 V7V  H7   C12  C11  119.64  3.000
 V7V  C13  C12  C11  120.33  3.000
 V7V  H8   C13  C12  119.88  3.000
 V7V  H8   C13  C1   119.65  3.000
 V7V  C12  C13  C1   120.47  3.000
 V7V  H    C2   C3   119.80  3.000
 V7V  H    C2   C1   118.55  3.000
 V7V  C3   C2   C1   121.64  3.000
 V7V  C4   C3   C2   120.54  3.000
 V7V  C4   C3   C11  120.77  3.000
 V7V  C2   C3   C11  118.69  3.000
 V7V  C5   C4   C3   120.85  3.000
 V7V  C3   C4   C10  120.72  3.000
 V7V  C5   C4   C10  118.43  3.000
 V7V  H1   C5   C6   119.36  3.000
 V7V  H1   C5   C4   119.83  3.000
 V7V  C6   C5   C4   120.79  3.000
 V7V  H2   C6   C7   119.67  3.000
 V7V  H2   C6   C5   119.90  3.000
 V7V  C7   C6   C5   120.43  3.000
 V7V  H3   C7   C8   121.48  3.000
 V7V  H3   C7   C6   118.99  3.000
 V7V  C8   C7   C6   119.53  3.000
 V7V  C9   C8   C7   121.36  3.000
 V7V  C9   C8   C10  118.81  3.000
 V7V  C7   C8   C10  119.83  3.000
 V7V  N3   C9   C8   126.73  3.000
 V7V  N3   C9   N    106.68  3.000
 V7V  C8   C9   N    126.59  3.000
 V7V  N2   N1   N    111.20  3.000
 V7V  N3   N2   N1   106.35  3.000
 V7V  H4   N3   N2   120.17  3.000
 V7V  H4   N3   C9   130.61  3.000
 V7V  N2   N3   C9   109.22  3.000
 V7V  O1   C    C1   116.61  3.000
 V7V  C1   C    O    116.49  3.000
 V7V  O1   C    O    126.90  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
 V7V  CONST_01  C7   C8   C9   N    180.00   0.0  0
 V7V  CONST_02  C10  C8   C9   N      0.00   0.0  0
 V7V  CONST_03  N2   N3   C9   N      0.00   0.0  0
 V7V  CONST_04  N3   N2   N1   N      0.00   0.0  0
 V7V  CONST_05  C11  C12  C13  C1     0.00   0.0  0
 V7V  CONST_06  C11  C3   C2   C1     0.00   0.0  0
 V7V  CONST_07  C4   C3   C2   C1   180.00   0.0  0
 V7V  CONST_08  C6   C5   C4   C10    0.00   0.0  0
 V7V  CONST_11  C6   C7   C8   C10    0.00   0.0  0
 V7V  CONST_12  N3   C9   C8   C10  180.00   0.0  0
 V7V  CONST_14  C2   C1   C13  C12    0.00   0.0  0
 V7V  CONST_15  C2   C3   C11  C12    0.00   0.0  0
 V7V  CONST_16  C4   C3   C11  C12  180.00   0.0  0
 V7V  CONST_17  C3   C2   C1   C13    0.00   0.0  0
 V7V  CONST_18  C3   C11  C12  C13    0.00   0.0  0
 V7V  CONST_20  C6   C5   C4   C3   180.00   0.0  0
 V7V  CONST_21  C8   C10  C4   C3   180.00   0.0  0
 V7V  CONST_22  C7   C6   C5   C4     0.00   0.0  0
 V7V  CONST_23  C7   C8   C10  C4     0.00   0.0  0
 V7V  CONST_24  C9   C8   C10  C4   180.00   0.0  0
 V7V  CONST_25  C8   C7   C6   C5     0.00   0.0  0
 V7V  CONST_26  C8   C10  C4   C5     0.00   0.0  0
 V7V  CONST_27  C9   C8   C7   C6   180.00   0.0  0
 V7V  CONST_28  N3   C9   C8   C7     0.00   0.0  0
 V7V  CONST_29  N1   N    C9   C8   180.00   0.0  0
 V7V  CONST_30  N2   N3   C9   C8   180.00   0.0  0
 V7V  CONST_31  N2   N1   N    C9     0.00   0.0  0
 V7V  CONST_32  N1   N2   N3   C9     0.00   0.0  0
 V7V  CONST_33  N3   C9   N    N1     0.00   0.0  0
 V7V  CONST_34  C12  C13  C1   C    180.00   0.0  0
 V7V  CONST_35  C3   C2   C1   C    180.00   0.0  0
 V7V  CONST_36  H4   N3   C9   N    180.00   0.0  0
 V7V  CONST_37  H7   C12  C13  C1   180.00   0.0  0
 V7V  CONST_38  H1   C5   C4   C10  180.00   0.0  0
 V7V  CONST_39  H3   C7   C8   C10  180.00   0.0  0
 V7V  CONST_40  H8   C13  C12  C11  180.00   0.0  0
 V7V  CONST_41  H    C2   C3   C11  180.00   0.0  0
 V7V  CONST_42  H6   C11  C12  C13  180.00   0.0  0
 V7V  CONST_43  H5   C10  C4   C3     0.00   0.0  0
 V7V  CONST_44  H2   C6   C5   C4   180.00   0.0  0
 V7V  Var_01    C13  C1   C    O     -1.70  30.0  2

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
 V7V  plan-1  N    0.020
 V7V  plan-1  C8   0.020
 V7V  plan-1  C9   0.020
 V7V  plan-1  N1   0.020
 V7V  plan-1  N2   0.020
 V7V  plan-1  N3   0.020
 V7V  plan-1  H4   0.020
 V7V  plan-2  C1   0.020
 V7V  plan-2  C11  0.020
 V7V  plan-2  C12  0.020
 V7V  plan-2  C13  0.020
 V7V  plan-2  C2   0.020
 V7V  plan-2  C3   0.020
 V7V  plan-2  C4   0.020
 V7V  plan-2  H6   0.020
 V7V  plan-2  H7   0.020
 V7V  plan-2  H8   0.020
 V7V  plan-2  H    0.020
 V7V  plan-2  C    0.020
 V7V  plan-3  C10  0.020
 V7V  plan-3  C3   0.020
 V7V  plan-3  C4   0.020
 V7V  plan-3  C5   0.020
 V7V  plan-3  C6   0.020
 V7V  plan-3  C7   0.020
 V7V  plan-3  C8   0.020
 V7V  plan-3  C9   0.020
 V7V  plan-3  H5   0.020
 V7V  plan-3  H1   0.020
 V7V  plan-3  H2   0.020
 V7V  plan-3  H3   0.020
 V7V  plan-4  O    0.020
 V7V  plan-4  C1   0.020
 V7V  plan-4  O1   0.020
 V7V  plan-4  C    0.020

