# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 09:49:12 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: N-(2-chloro-6-fluorobenzyl)-3-(furan-2-yl)-1H-1,2,4-triazol-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cccc(Cl)c1CNc2[nH]nc(n2)c3occc3
#
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
 FTZ  FTZ  N-(2-chloro-6-fluorobenzyl)-3-(furan-2-yl)-1H-1,2,4-triazol-5-amine  ligand  30  20  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_FTZ
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
 FTZ  C24  C   CR15  0  -0.365   5.5255  -0.1141   0.6924
 FTZ  C25  C   CR15  0  -0.328   6.5604  -0.0210  -0.2819
 FTZ  C26  C   CR15  0  -0.008   5.9378   0.0647  -1.4819
 FTZ  O27  O   O     0  -0.406   4.6008   0.0313  -1.3190
 FTZ  C7   C   CR5   0   0.334   4.3553  -0.0778   0.0019
 FTZ  C5   C   CR5   0   0.263   2.9712  -0.1339   0.4190
 FTZ  N6   N   N     0  -0.521   1.9358  -0.0230  -0.4458
 FTZ  N4   N   N     0  -0.294   2.6341  -0.2966   1.6745
 FTZ  N3   N   NR15  0  -0.501   1.2870  -0.2842   1.6123
 FTZ  C2   C   CR5   0   0.684   0.8830  -0.1269   0.3430
 FTZ  N1   N   NH1   0  -0.681  -0.4084  -0.1199  -0.0624
 FTZ  C9   C   CH2   0  -0.356  -1.4833   0.0665   0.8946
 FTZ  C11  C   CR6   0  -0.069  -2.8073  -0.1192   0.2121
 FTZ  C15  C   CR6   0  -0.073  -3.5498   0.9319  -0.3231
 FTZ  CL1  CL  CL    0  -0.109  -2.9440   2.5514  -0.2171
 FTZ  C23  C   CR16  0  -0.213  -4.7678   0.7317  -0.9555
 FTZ  C16  C   CR16  0  -0.254  -5.2628  -0.5571  -1.0738
 FTZ  C17  C   CR16  0  -0.396  -4.5515  -1.6359  -0.5717
 FTZ  C14  C   CR6   0   0.545  -3.3449  -1.3903   0.0497
 FTZ  F18  F   F     0  -0.302  -2.6526  -2.4306   0.5317
 FTZ  H1   H   HCR5  0   0.264   5.6365  -0.1938   1.7616
 FTZ  H2   H   HCR5  0   0.268   7.6240  -0.0169  -0.1089
 FTZ  H3   H   HCR5  0   0.281   6.2992   0.1498  -2.4936
 FTZ  H5   H   HNH1  0   0.403  -0.5459   0.2889  -0.9744
 FTZ  H6   H   HCH2  0   0.273  -1.3850  -0.6738   1.6893
 FTZ  H7   H   HCH2  0   0.267  -1.4406   1.0478   1.3755
 FTZ  H8   H   HCR6  0   0.288  -5.3197   1.5715  -1.3533
 FTZ  H9   H   HCR6  0   0.283  -6.2110  -0.7225  -1.5663
 FTZ  H10  H   HCR6  0   0.289  -4.9236  -2.6474  -0.6624
 FTZ  H4   H   HNR5  0   0.432   0.7403  -0.3950   2.4520

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
 FTZ  CL1  C15  single    1.732  0.020  1.732
 FTZ  C15  C23  aromatic  1.387  0.020  1.387
 FTZ  C15  C11  aromatic  1.394  0.020  1.394
 FTZ  C23  C16  aromatic  1.386  0.020  1.386
 FTZ  C9   C11  single    1.501  0.020  1.501
 FTZ  C9   N1   single    1.451  0.020  1.451
 FTZ  C11  C14  aromatic  1.390  0.020  1.390
 FTZ  C16  C17  aromatic  1.386  0.020  1.386
 FTZ  C25  C24  aromatic  1.424  0.020  1.424
 FTZ  C25  C26  aromatic  1.355  0.020  1.355
 FTZ  C24  C7   aromatic  1.359  0.020  1.359
 FTZ  N6   C2   aromatic  1.320  0.020  1.320
 FTZ  N6   C5   aromatic  1.354  0.020  1.354
 FTZ  C26  O27  aromatic  1.347  0.020  1.347
 FTZ  N1   C2   single    1.353  0.020  1.353
 FTZ  C7   C5   single    1.447  0.020  1.447
 FTZ  C7   O27  aromatic  1.348  0.020  1.348
 FTZ  C2   N3   aromatic  1.341  0.020  1.341
 FTZ  C5   N4   aromatic  1.310  0.020  1.310
 FTZ  N3   N4   aromatic  1.349  0.020  1.349
 FTZ  C14  C17  aromatic  1.379  0.020  1.379
 FTZ  C14  F18  single    1.339  0.020  1.339
 FTZ  C24  H1   single    0.930  0.020  1.080
 FTZ  C25  H2   single    0.930  0.020  1.080
 FTZ  C26  H3   single    0.930  0.020  1.080
 FTZ  N1   H5   single    0.890  0.020  1.040
 FTZ  C9   H6   single    0.970  0.020  1.090
 FTZ  C9   H7   single    0.970  0.020  1.090
 FTZ  C23  H8   single    0.930  0.020  1.080
 FTZ  C16  H9   single    0.930  0.020  1.080
 FTZ  C17  H10  single    0.930  0.020  1.080
 FTZ  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
 FTZ  H1   C24  C7   126.48  3.000
 FTZ  H1   C24  C25  127.48  3.000
 FTZ  C7   C24  C25  106.04  3.000
 FTZ  H2   C25  C26  126.55  3.000
 FTZ  H2   C25  C24  127.41  3.000
 FTZ  C26  C25  C24  106.03  3.000
 FTZ  H3   C26  O27  116.63  3.000
 FTZ  H3   C26  C25  133.04  3.000
 FTZ  O27  C26  C25  110.33  3.000
 FTZ  C7   O27  C26  107.53  3.000
 FTZ  C5   C7   O27  117.38  3.000
 FTZ  O27  C7   C24  110.07  3.000
 FTZ  C5   C7   C24  132.55  3.000
 FTZ  N4   C5   N6   115.19  3.000
 FTZ  N4   C5   C7   121.82  3.000
 FTZ  N6   C5   C7   122.99  3.000
 FTZ  C2   N6   C5   102.82  3.000
 FTZ  N3   N4   C5   102.22  3.000
 FTZ  H4   N3   C2   129.63  3.000
 FTZ  H4   N3   N4   120.15  3.000
 FTZ  C2   N3   N4   110.22  3.000
 FTZ  N1   C2   N3   124.85  3.000
 FTZ  N3   C2   N6   109.55  3.000
 FTZ  N1   C2   N6   125.57  3.000
 FTZ  H5   N1   C9   116.31  3.000
 FTZ  H5   N1   C2   113.76  3.000
 FTZ  C9   N1   C2   120.65  3.000
 FTZ  H7   C9   H6   106.57  3.000
 FTZ  H7   C9   C11  110.21  3.000
 FTZ  H6   C9   C11  109.08  3.000
 FTZ  H7   C9   N1   112.10  3.000
 FTZ  H6   C9   N1   109.06  3.000
 FTZ  C11  C9   N1   109.73  3.000
 FTZ  C14  C11  C15  116.03  3.000
 FTZ  C14  C11  C9   120.50  3.000
 FTZ  C15  C11  C9   123.44  3.000
 FTZ  C23  C15  CL1  118.03  3.000
 FTZ  C23  C15  C11  122.28  3.000
 FTZ  CL1  C15  C11  119.69  3.000
 FTZ  H8   C23  C16  120.59  3.000
 FTZ  H8   C23  C15  120.27  3.000
 FTZ  C16  C23  C15  119.14  3.000
 FTZ  H9   C16  C17  119.73  3.000
 FTZ  H9   C16  C23  119.64  3.000
 FTZ  C17  C16  C23  120.64  3.000
 FTZ  H10  C17  C14  120.34  3.000
 FTZ  H10  C17  C16  121.40  3.000
 FTZ  C14  C17  C16  118.26  3.000
 FTZ  F18  C14  C17  118.43  3.000
 FTZ  F18  C14  C11  117.93  3.000
 FTZ  C17  C14  C11  123.64  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
 FTZ  CONST_01  O27  C26  C25  C24     0.00   0.0  0
 FTZ  CONST_02  N6   C5   C7   C24   180.00   0.0  0
 FTZ  CONST_03  N4   C5   C7   C24     0.00   0.0  0
 FTZ  CONST_04  C26  O27  C7   C24     0.00   0.0  0
 FTZ  CONST_05  C5   C7   C24  C25   180.00   0.0  0
 FTZ  CONST_06  O27  C7   C24  C25     0.00   0.0  0
 FTZ  CONST_07  C7   O27  C26  C25     0.00   0.0  0
 FTZ  CONST_08  C7   C24  C25  C26     0.00   0.0  0
 FTZ  CONST_09  C5   C7   O27  C26   180.00   0.0  0
 FTZ  CONST_10  N6   C5   C7   O27     0.00   0.0  0
 FTZ  CONST_11  N4   C5   C7   O27   180.00   0.0  0
 FTZ  CONST_12  C2   N6   C5   C7    180.00   0.0  0
 FTZ  CONST_13  N3   N4   C5   C7    180.00   0.0  0
 FTZ  CONST_14  N3   C2   N6   C5      0.00   0.0  0
 FTZ  CONST_15  C2   N3   N4   C5      0.00   0.0  0
 FTZ  CONST_16  N4   N3   C2   N6      0.00   0.0  0
 FTZ  CONST_17  N3   N4   C5   N6      0.00   0.0  0
 FTZ  CONST_18  C2   N6   C5   N4      0.00   0.0  0
 FTZ  CONST_19  C16  C23  C15  C11     0.00   0.0  0
 FTZ  CONST_20  C16  C17  C14  C11     0.00   0.0  0
 FTZ  CONST_21  C17  C16  C23  C15     0.00   0.0  0
 FTZ  CONST_22  C17  C14  C11  C15     0.00   0.0  0
 FTZ  CONST_23  C14  C11  C15  C23     0.00   0.0  0
 FTZ  CONST_24  C14  C17  C16  C23     0.00   0.0  0
 FTZ  CONST_25  N1   C2   N6   C5    180.00   0.0  0
 FTZ  CONST_26  N1   C2   N3   N4    180.00   0.0  0
 FTZ  CONST_27  C23  C15  C11  C9    180.00   0.0  0
 FTZ  CONST_28  C17  C14  C11  C9    180.00   0.0  0
 FTZ  CONST_29  F18  C14  C11  C15   180.00   0.0  0
 FTZ  CONST_30  C16  C23  C15  CL1   180.00   0.0  0
 FTZ  CONST_31  C14  C11  C15  CL1   180.00   0.0  0
 FTZ  CONST_32  F18  C14  C17  C16   180.00   0.0  0
 FTZ  CONST_33  H3   C26  C25  C24   180.00   0.0  0
 FTZ  CONST_34  H1   C24  C25  C26   180.00   0.0  0
 FTZ  CONST_35  H2   C25  C26  O27   180.00   0.0  0
 FTZ  CONST_36  H4   N3   N4   C5    180.00   0.0  0
 FTZ  CONST_37  H8   C23  C15  C11   180.00   0.0  0
 FTZ  CONST_38  H10  C17  C14  C11   180.00   0.0  0
 FTZ  CONST_39  H9   C16  C23  C15   180.00   0.0  0
 FTZ  CONST_40  C9   N1   C2   N6    180.00   0.0  0
 FTZ  Var_01    C11  C9   N1   C2   -173.74  30.0  2
 FTZ  Var_02    C15  C11  C9   N1    -93.80  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
 FTZ  plan-1  C24  0.020
 FTZ  plan-1  C25  0.020
 FTZ  plan-1  C26  0.020
 FTZ  plan-1  O27  0.020
 FTZ  plan-1  C7   0.020
 FTZ  plan-1  C5   0.020
 FTZ  plan-1  H1   0.020
 FTZ  plan-1  H2   0.020
 FTZ  plan-1  H3   0.020
 FTZ  plan-2  C7   0.020
 FTZ  plan-2  C5   0.020
 FTZ  plan-2  N6   0.020
 FTZ  plan-2  N4   0.020
 FTZ  plan-2  N3   0.020
 FTZ  plan-2  C2   0.020
 FTZ  plan-2  N1   0.020
 FTZ  plan-2  H4   0.020
 FTZ  plan-3  C9   0.020
 FTZ  plan-3  C11  0.020
 FTZ  plan-3  C15  0.020
 FTZ  plan-3  CL1  0.020
 FTZ  plan-3  C23  0.020
 FTZ  plan-3  C16  0.020
 FTZ  plan-3  C17  0.020
 FTZ  plan-3  C14  0.020
 FTZ  plan-3  F18  0.020
 FTZ  plan-3  H8   0.020
 FTZ  plan-3  H9   0.020
 FTZ  plan-3  H10  0.020
 FTZ  plan-4  C2   0.020
 FTZ  plan-4  N1   0.020
 FTZ  plan-4  C9   0.020
 FTZ  plan-4  H5   0.020

