# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 01:34:39 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: N-[3-(1H-tetrazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1cccc(c1)C(=O)Nc2cccc(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
 DN6  DN6  N-[3-(1H-tetrazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide  ligand  34  24  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DN6
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
 DN6  F24  F  F     0  -0.313   5.7322   1.5596   0.6323
 DN6  C7   C  CT    0   1.058   5.2126   0.8785  -0.3998
 DN6  F22  F  F     0  -0.301   4.7333   1.7800  -1.2605
 DN6  F23  F  F     0  -0.310   6.2358   0.2613  -1.0031
 DN6  C6   C  CR6   0  -0.175   4.1691  -0.0936   0.0570
 DN6  C1   C  CR16  0  -0.264   4.5715  -1.2690   0.6849
 DN6  C5   C  CR16  0  -0.306   2.8227   0.1885  -0.1019
 DN6  C4   C  CR6   0  -0.020   1.8638  -0.7186   0.3418
 DN6  C3   C  CR16  0  -0.284   2.2678  -1.8914   0.9718
 DN6  C2   C  CR16  0  -0.227   3.6178  -2.1605   1.1444
 DN6  C8   C  C     0   0.541   0.4269  -0.3475   0.1586
 DN6  O21  O  O     0  -0.451   0.0818   0.8190   0.1137
 DN6  N9   N  NH1   0  -0.766  -0.4234  -1.3979   0.0377
 DN6  C10  C  CR6   0   0.419  -1.8116  -1.3842  -0.1139
 DN6  C15  C  CR16  0  -0.345  -2.4161  -2.5961  -0.4593
 DN6  C14  C  CR16  0  -0.226  -3.7871  -2.6790  -0.6113
 DN6  C13  C  CR16  0  -0.305  -4.5860  -1.5612  -0.4269
 DN6  C12  C  CR6   0   0.076  -3.9886  -0.3535  -0.0832
 DN6  C11  C  CR16  0  -0.353  -2.6067  -0.2586   0.0769
 DN6  C16  C  CR5   0   0.509  -4.7845   0.8506   0.1231
 DN6  N20  N  NR15  0  -0.508  -6.1091   0.9651  -0.0113
 DN6  N19  N  N     0  -0.070  -6.4674   2.2075   0.2583
 DN6  N18  N  N     0  -0.137  -5.3971   2.8349   0.5487
 DN6  N17  N  N     0  -0.345  -4.3372   2.0353   0.4774
 DN6  H1   H  HCR6  0   0.285   5.6204  -1.4977   0.8213
 DN6  H2   H  HCR6  0   0.279   2.5003   1.1046  -0.5776
 DN6  H3   H  HCR6  0   0.275   1.5443  -2.5975   1.3600
 DN6  H4   H  HCR6  0   0.281   3.9261  -3.0690   1.6424
 DN6  H5   H  HNH1  0   0.427  -0.0058  -2.3121  -0.0464
 DN6  H6   H  HCR6  0   0.284  -1.8052  -3.4780  -0.6108
 DN6  H7   H  HCR6  0   0.276  -4.2373  -3.6246  -0.8800
 DN6  H8   H  HCR6  0   0.257  -5.6568  -1.6513  -0.5512
 DN6  H9   H  HCR6  0   0.290  -2.1735   0.6888   0.3511
 DN6  H10  H  HNR5  0   0.451  -6.8066   0.2824  -0.2723

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
 DN6  C2   C1   aromatic  1.384  0.020  1.384
 DN6  C2   C3   aromatic  1.387  0.020  1.387
 DN6  C1   C6   aromatic  1.392  0.020  1.392
 DN6  C3   C4   aromatic  1.391  0.020  1.391
 DN6  F22  C7   single    1.335  0.020  1.335
 DN6  C6   C7   single    1.498  0.020  1.498
 DN6  C6   C5   aromatic  1.385  0.020  1.385
 DN6  C4   C5   aromatic  1.393  0.020  1.393
 DN6  C4   C8   single    1.495  0.020  1.495
 DN6  C7   F24  single    1.341  0.020  1.341
 DN6  C7   F23  single    1.339  0.020  1.339
 DN6  N19  N20  aromatic  1.321  0.020  1.321
 DN6  N19  N18  aromatic  1.274  0.020  1.274
 DN6  N20  C16  aromatic  1.336  0.020  1.336
 DN6  N9   C8   single    1.357  0.020  1.357
 DN6  N9   C10  single    1.397  0.020  1.397
 DN6  C8   O21  double    1.217  0.020  1.217
 DN6  C11  C10  aromatic  1.391  0.020  1.391
 DN6  C11  C12  aromatic  1.394  0.020  1.394
 DN6  C10  C15  aromatic  1.398  0.020  1.398
 DN6  C16  C12  single    1.458  0.020  1.458
 DN6  C16  N17  aromatic  1.315  0.020  1.315
 DN6  N18  N17  aromatic  1.330  0.020  1.330
 DN6  C12  C13  aromatic  1.391  0.020  1.391
 DN6  C15  C14  aromatic  1.382  0.020  1.382
 DN6  C13  C14  aromatic  1.386  0.020  1.386
 DN6  C1   H1   single    0.930  0.020  1.080
 DN6  C5   H2   single    0.930  0.020  1.080
 DN6  C3   H3   single    0.930  0.020  1.080
 DN6  C2   H4   single    0.930  0.020  1.080
 DN6  N9   H5   single    0.860  0.020  1.020
 DN6  C15  H6   single    0.930  0.020  1.080
 DN6  C14  H7   single    0.930  0.020  1.080
 DN6  C13  H8   single    0.930  0.020  1.080
 DN6  C11  H9   single    0.930  0.020  1.080
 DN6  N20  H10  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
 DN6  C6   C7   F23  111.76  3.000
 DN6  F23  C7   F22  107.16  3.000
 DN6  C6   C7   F22  112.63  3.000
 DN6  F23  C7   F24  106.55  3.000
 DN6  C6   C7   F24  111.40  3.000
 DN6  F22  C7   F24  106.99  3.000
 DN6  C5   C6   C1   120.32  3.000
 DN6  C5   C6   C7   120.68  3.000
 DN6  C1   C6   C7   118.97  3.000
 DN6  H1   C1   C2   119.33  3.000
 DN6  H1   C1   C6   121.03  3.000
 DN6  C2   C1   C6   119.64  3.000
 DN6  H2   C5   C4   119.12  3.000
 DN6  H2   C5   C6   120.86  3.000
 DN6  C4   C5   C6   120.02  3.000
 DN6  C8   C4   C3   122.94  3.000
 DN6  C8   C4   C5   117.45  3.000
 DN6  C3   C4   C5   119.57  3.000
 DN6  H3   C3   C2   118.63  3.000
 DN6  H3   C3   C4   121.20  3.000
 DN6  C2   C3   C4   120.15  3.000
 DN6  H4   C2   C3   119.85  3.000
 DN6  H4   C2   C1   119.86  3.000
 DN6  C3   C2   C1   120.29  3.000
 DN6  N9   C8   O21  124.12  3.000
 DN6  O21  C8   C4   120.98  3.000
 DN6  N9   C8   C4   114.89  3.000
 DN6  H5   N9   C10  114.29  3.000
 DN6  H5   N9   C8   116.73  3.000
 DN6  C10  N9   C8   128.68  3.000
 DN6  C11  C10  C15  119.23  3.000
 DN6  C15  C10  N9   116.63  3.000
 DN6  C11  C10  N9   124.14  3.000
 DN6  H6   C15  C14  119.68  3.000
 DN6  H6   C15  C10  119.77  3.000
 DN6  C14  C15  C10  120.55  3.000
 DN6  H7   C14  C13  119.89  3.000
 DN6  H7   C14  C15  119.53  3.000
 DN6  C13  C14  C15  120.58  3.000
 DN6  H8   C13  C12  121.73  3.000
 DN6  H8   C13  C14  119.21  3.000
 DN6  C12  C13  C14  119.06  3.000
 DN6  C16  C12  C11  117.94  3.000
 DN6  C16  C12  C13  121.18  3.000
 DN6  C11  C12  C13  120.88  3.000
 DN6  H9   C11  C12  119.18  3.000
 DN6  H9   C11  C10  121.11  3.000
 DN6  C12  C11  C10  119.71  3.000
 DN6  N17  C16  N20  106.69  3.000
 DN6  N17  C16  C12  126.62  3.000
 DN6  N20  C16  C12  126.70  3.000
 DN6  H10  N20  N19  120.07  3.000
 DN6  H10  N20  C16  130.73  3.000
 DN6  N19  N20  C16  109.20  3.000
 DN6  N18  N19  N20  106.37  3.000
 DN6  N17  N18  N19  111.18  3.000
 DN6  N18  N17  C16  106.56  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
 DN6  CONST_01  C3   C2   C1   C6     0.00   0.0  0
 DN6  CONST_02  C3   C4   C5   C6     0.00   0.0  0
 DN6  CONST_03  C4   C3   C2   C1     0.00   0.0  0
 DN6  CONST_04  C4   C5   C6   C1     0.00   0.0  0
 DN6  CONST_05  C2   C1   C6   C5     0.00   0.0  0
 DN6  CONST_06  C2   C3   C4   C5     0.00   0.0  0
 DN6  CONST_07  C16  C12  C11  C10  180.00   0.0  0
 DN6  CONST_08  C13  C12  C11  C10    0.00   0.0  0
 DN6  CONST_09  C13  C14  C15  C10    0.00   0.0  0
 DN6  CONST_10  C12  C11  C10  C15    0.00   0.0  0
 DN6  CONST_11  C12  C13  C14  C15    0.00   0.0  0
 DN6  CONST_12  C11  C10  C15  C14    0.00   0.0  0
 DN6  CONST_13  C11  C12  C13  C14    0.00   0.0  0
 DN6  CONST_14  C16  C12  C13  C14  180.00   0.0  0
 DN6  CONST_15  N20  C16  C12  C13    0.00   0.0  0
 DN6  CONST_16  N17  C16  C12  C13  180.00   0.0  0
 DN6  CONST_17  N19  N20  C16  C12  180.00   0.0  0
 DN6  CONST_18  N18  N17  C16  C12  180.00   0.0  0
 DN6  CONST_19  N20  C16  C12  C11  180.00   0.0  0
 DN6  CONST_20  N17  C16  C12  C11    0.00   0.0  0
 DN6  CONST_21  N18  N19  N20  C16    0.00   0.0  0
 DN6  CONST_22  N19  N18  N17  C16    0.00   0.0  0
 DN6  CONST_23  N17  N18  N19  N20    0.00   0.0  0
 DN6  CONST_24  N18  N17  C16  N20    0.00   0.0  0
 DN6  CONST_25  N17  C16  N20  N19    0.00   0.0  0
 DN6  CONST_26  C2   C1   C6   C7   180.00   0.0  0
 DN6  CONST_27  C4   C5   C6   C7   180.00   0.0  0
 DN6  CONST_28  C8   C4   C5   C6   180.00   0.0  0
 DN6  CONST_29  C8   C4   C3   C2   180.00   0.0  0
 DN6  CONST_30  C12  C11  C10  N9   180.00   0.0  0
 DN6  CONST_31  C14  C15  C10  N9   180.00   0.0  0
 DN6  CONST_32  H4   C2   C1   C6   180.00   0.0  0
 DN6  CONST_33  H3   C3   C2   C1   180.00   0.0  0
 DN6  CONST_34  H2   C5   C6   C1   180.00   0.0  0
 DN6  CONST_35  H1   C1   C6   C5   180.00   0.0  0
 DN6  CONST_36  H7   C14  C15  C10  180.00   0.0  0
 DN6  CONST_37  H9   C11  C10  C15  180.00   0.0  0
 DN6  CONST_38  H8   C13  C14  C15  180.00   0.0  0
 DN6  CONST_39  H6   C15  C14  C13  180.00   0.0  0
 DN6  CONST_40  H10  N20  C16  C12    0.00   0.0  0
 DN6  CONST_41  C10  N9   C8   C4   180.00   0.0  0
 DN6  CONST_42  C11  C10  N9   C8     0.00   0.0  0
 DN6  CONST_43  C15  C10  N9   C8   180.00   0.0  0
 DN6  CONST_44  H5   N9   C10  C15    0.00   0.0  0
 DN6  CONST_45  C10  N9   C8   O21    0.00   0.0  0
 DN6  Var_01    C1   C6   C7   F24  -75.28  30.0  3
 DN6  Var_02    N9   C8   C4   C5   152.40  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
 DN6  plan-1  C12  0.020
 DN6  plan-1  C16  0.020
 DN6  plan-1  N20  0.020
 DN6  plan-1  N19  0.020
 DN6  plan-1  N18  0.020
 DN6  plan-1  N17  0.020
 DN6  plan-1  H10  0.020
 DN6  plan-2  C7   0.020
 DN6  plan-2  C6   0.020
 DN6  plan-2  C1   0.020
 DN6  plan-2  C5   0.020
 DN6  plan-2  C4   0.020
 DN6  plan-2  C3   0.020
 DN6  plan-2  C2   0.020
 DN6  plan-2  C8   0.020
 DN6  plan-2  H1   0.020
 DN6  plan-2  H2   0.020
 DN6  plan-2  H3   0.020
 DN6  plan-2  H4   0.020
 DN6  plan-3  N9   0.020
 DN6  plan-3  C10  0.020
 DN6  plan-3  C15  0.020
 DN6  plan-3  C14  0.020
 DN6  plan-3  C13  0.020
 DN6  plan-3  C12  0.020
 DN6  plan-3  C11  0.020
 DN6  plan-3  C16  0.020
 DN6  plan-3  H6   0.020
 DN6  plan-3  H7   0.020
 DN6  plan-3  H8   0.020
 DN6  plan-3  H9   0.020
 DN6  plan-4  C4   0.020
 DN6  plan-4  C8   0.020
 DN6  plan-4  O21  0.020
 DN6  plan-4  N9   0.020
 DN6  plan-4  C10  0.020
 DN6  plan-4  H5   0.020

