# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 09:22:58 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: (2Z)-3-{[4-(phenylamino)phenyl]amino}-2-(2H-tetrazol-5-yl)prop-2-enenitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N#C/C(=C/Nc1ccc(Nc2ccccc2)cc1)c3n[nH]nn3
#
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
 FTA  FTA  (2Z)-3-{[4-(phenylamino)phenyl]amino}-2-(2H-tetrazol-5-yl)prop-2-enenitrile  ligand  36  23  .  2021-08-09  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FTA
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
 FTA  N8   N  NH1   0  -0.798   3.7104   1.1959  -0.2155
 FTA  C24  C  CR6   0   0.362   4.7680   0.3264  -0.0077
 FTA  C26  C  CR16  0  -0.347   6.0179   0.6558  -0.5451
 FTA  C28  C  CR16  0  -0.243   7.1173  -0.1578  -0.3277
 FTA  C30  C  CR16  0  -0.285   6.9989  -1.3257   0.4158
 FTA  C29  C  CR16  0  -0.246   5.7616  -1.6539   0.9534
 FTA  C27  C  CR16  0  -0.331   4.6562  -0.8394   0.7570
 FTA  C7   C  CR6   0   0.353   2.3542   0.9242  -0.1703
 FTA  C6   C  CR16  0  -0.334   1.4641   1.9667   0.1061
 FTA  C4   C  CR16  0  -0.325   0.0995   1.7522   0.1273
 FTA  C5   C  CR16  0  -0.319   1.8192  -0.3364  -0.4494
 FTA  C3   C  CR16  0  -0.312   0.4522  -0.5520  -0.4235
 FTA  C2   C  CR6   0   0.364  -0.4227   0.4856  -0.1188
 FTA  N1   N  NH1   0  -0.722  -1.8142   0.3137  -0.0651
 FTA  C17  C  C1    0   0.086  -2.4475  -0.8416   0.0957
 FTA  C14  C  C     0  -0.192  -3.8100  -1.0160   0.1210
 FTA  C18  C  CSP   0   0.034  -4.3131  -2.3197   0.3204
 FTA  N21  N  NS    0  -0.279  -4.7326  -3.3844   0.4826
 FTA  C13  C  CR5   0   0.453  -4.7632   0.0592  -0.0309
 FTA  N15  N  N     0  -0.278  -6.0769  -0.0849  -0.0123
 FTA  N19  N  NR15  0  -0.224  -6.4758   1.1496  -0.1799
 FTA  N20  N  N     0  -0.036  -5.5264   2.0174  -0.2968
 FTA  N16  N  N     0  -0.400  -4.4205   1.3518  -0.2058
 FTA  H8   H  HNH1  0   0.399   3.9607   2.1488  -0.4247
 FTA  H26  H  HCR6  0   0.261   6.1219   1.5568  -1.1386
 FTA  H28  H  HCR6  0   0.255   8.0727   0.1218  -0.7531
 FTA  H30  H  HCR6  0   0.250   7.8565  -1.9649   0.5779
 FTA  H29  H  HCR6  0   0.255   5.6513  -2.5507   1.5500
 FTA  H27  H  HCR6  0   0.273   3.7157  -1.1068   1.2195
 FTA  H6   H  HCR6  0   0.270   1.8472   2.9575   0.3174
 FTA  H4   H  HCR6  0   0.275  -0.5632   2.5780   0.3565
 FTA  H5   H  HCR6  0   0.283   2.4648  -1.1603  -0.7211
 FTA  H3   H  HCR6  0   0.279   0.0855  -1.5378  -0.6785
 FTA  H1   H  HNH1  0   0.436  -2.3861   1.1505  -0.1402
 FTA  H17  H  H     0   0.321  -1.8232  -1.7156   0.2271
 FTA  H19  H  HNR5  0   0.462  -7.4527   1.4121  -0.2140

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
 FTA  N8   C24  single    1.385  0.020  1.385
 FTA  N8   C7   single    1.384  0.020  1.384
 FTA  N8   H8   single    0.860  0.020  1.020
 FTA  C24  C26  aromatic  1.400  0.020  1.400
 FTA  C24  C27  aromatic  1.399  0.020  1.399
 FTA  C26  C28  aromatic  1.385  0.020  1.385
 FTA  C26  H26  single    0.930  0.020  1.080
 FTA  C28  C30  aromatic  1.390  0.020  1.390
 FTA  C28  H28  single    0.930  0.020  1.080
 FTA  C30  C29  aromatic  1.388  0.020  1.388
 FTA  C30  H30  single    0.930  0.020  1.080
 FTA  C29  C27  aromatic  1.387  0.020  1.387
 FTA  C29  H29  single    0.930  0.020  1.080
 FTA  C27  H27  single    0.930  0.020  1.080
 FTA  C7   C6   aromatic  1.398  0.020  1.398
 FTA  C7   C5   aromatic  1.398  0.020  1.398
 FTA  C6   C4   aromatic  1.382  0.020  1.382
 FTA  C6   H6   single    0.930  0.020  1.080
 FTA  C4   C2   aromatic  1.392  0.020  1.392
 FTA  C4   H4   single    0.930  0.020  1.080
 FTA  C5   C3   aromatic  1.384  0.020  1.384
 FTA  C5   H5   single    0.930  0.020  1.080
 FTA  C3   C2   aromatic  1.391  0.020  1.391
 FTA  C3   H3   single    0.930  0.020  1.080
 FTA  C2   N1   single    1.403  0.020  1.403
 FTA  N1   C17  single    1.327  0.020  1.327
 FTA  N1   H1   single    0.860  0.020  1.020
 FTA  C17  C14  double    1.374  0.020  1.374
 FTA  C17  H17  single    0.930  0.020  1.080
 FTA  C14  C18  single    1.412  0.020  1.412
 FTA  C14  C13  single    1.445  0.020  1.445
 FTA  C18  N21  triple    1.156  0.020  1.156
 FTA  C13  N15  aromatic  1.322  0.020  1.322
 FTA  C13  N16  aromatic  1.349  0.020  1.349
 FTA  N15  N19  aromatic  1.308  0.020  1.308
 FTA  N19  N20  aromatic  1.292  0.020  1.292
 FTA  N19  H19  single    0.860  0.020  1.020
 FTA  N20  N16  aromatic  1.294  0.020  1.294

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
 FTA  H8   N8   C7   115.85  3.000
 FTA  H8   N8   C24  115.81  3.000
 FTA  C7   N8   C24  128.34  3.000
 FTA  C27  C24  C26  118.52  3.000
 FTA  C27  C24  N8   122.97  3.000
 FTA  C26  C24  N8   118.46  3.000
 FTA  H26  C26  C28  119.88  3.000
 FTA  H26  C26  C24  119.44  3.000
 FTA  C28  C26  C24  120.69  3.000
 FTA  H28  C28  C30  120.16  3.000
 FTA  H28  C28  C26  119.16  3.000
 FTA  C30  C28  C26  120.68  3.000
 FTA  H30  C30  C29  120.58  3.000
 FTA  H30  C30  C28  120.62  3.000
 FTA  C29  C30  C28  118.80  3.000
 FTA  H29  C29  C27  118.90  3.000
 FTA  H29  C29  C30  120.00  3.000
 FTA  C27  C29  C30  121.10  3.000
 FTA  H27  C27  C29  119.16  3.000
 FTA  H27  C27  C24  120.62  3.000
 FTA  C29  C27  C24  120.21  3.000
 FTA  C5   C7   C6   117.92  3.000
 FTA  C5   C7   N8   123.07  3.000
 FTA  C6   C7   N8   118.94  3.000
 FTA  H6   C6   C4   119.24  3.000
 FTA  H6   C6   C7   119.70  3.000
 FTA  C4   C6   C7   121.07  3.000
 FTA  H4   C4   C2   120.10  3.000
 FTA  H4   C4   C6   119.28  3.000
 FTA  C2   C4   C6   120.60  3.000
 FTA  H5   C5   C3   118.40  3.000
 FTA  H5   C5   C7   120.59  3.000
 FTA  C3   C5   C7   120.98  3.000
 FTA  H3   C3   C2   121.20  3.000
 FTA  H3   C3   C5   118.17  3.000
 FTA  C2   C3   C5   120.60  3.000
 FTA  N1   C2   C3   122.73  3.000
 FTA  N1   C2   C4   118.47  3.000
 FTA  C3   C2   C4   118.79  3.000
 FTA  H1   N1   C17  117.20  3.000
 FTA  H1   N1   C2   117.02  3.000
 FTA  C17  N1   C2   125.77  3.000
 FTA  H17  C17  C14  117.87  3.000
 FTA  H17  C17  N1   116.26  3.000
 FTA  C14  C17  N1   125.87  3.000
 FTA  C13  C14  C18  117.84  3.000
 FTA  C13  C14  C17  123.91  3.000
 FTA  C18  C14  C17  118.25  3.000
 FTA  N21  C18  C14  180.00  3.000
 FTA  N16  C13  N15  111.03  3.000
 FTA  N16  C13  C14  124.00  3.000
 FTA  N15  C13  C14  124.97  3.000
 FTA  N19  N15  C13  101.44  3.000
 FTA  H19  N19  N20  122.16  3.000
 FTA  H19  N19  N15  122.91  3.000
 FTA  N20  N19  N15  114.93  3.000
 FTA  N16  N20  N19  106.03  3.000
 FTA  N20  N16  C13  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
 FTA  CONST_01  C30  C28  C26  C24    0.00   0.0  0
 FTA  CONST_02  C30  C29  C27  C24    0.00   0.0  0
 FTA  CONST_03  C29  C27  C24  C26    0.00   0.0  0
 FTA  CONST_04  C29  C30  C28  C26    0.00   0.0  0
 FTA  CONST_05  C27  C24  C26  C28    0.00   0.0  0
 FTA  CONST_06  C27  C29  C30  C28    0.00   0.0  0
 FTA  CONST_07  C2   C4   C6   C7     0.00   0.0  0
 FTA  CONST_08  C2   C3   C5   C7     0.00   0.0  0
 FTA  CONST_09  C3   C5   C7   C6     0.00   0.0  0
 FTA  CONST_10  C3   C2   C4   C6     0.00   0.0  0
 FTA  CONST_11  C5   C7   C6   C4     0.00   0.0  0
 FTA  CONST_12  C5   C3   C2   C4     0.00   0.0  0
 FTA  CONST_13  N20  N19  N15  C13    0.00   0.0  0
 FTA  CONST_14  N19  N20  N16  C13    0.00   0.0  0
 FTA  CONST_15  N20  N16  C13  N15    0.00   0.0  0
 FTA  CONST_16  N16  N20  N19  N15    0.00   0.0  0
 FTA  CONST_17  N16  C13  N15  N19    0.00   0.0  0
 FTA  CONST_18  C28  C26  C24  N8   180.00   0.0  0
 FTA  CONST_19  C29  C27  C24  N8   180.00   0.0  0
 FTA  CONST_20  C4   C6   C7   N8   180.00   0.0  0
 FTA  CONST_21  C3   C5   C7   N8   180.00   0.0  0
 FTA  CONST_22  N1   C2   C4   C6   180.00   0.0  0
 FTA  CONST_23  N1   C2   C3   C5   180.00   0.0  0
 FTA  CONST_24  N19  N15  C13  C14  180.00   0.0  0
 FTA  CONST_25  N20  N16  C13  C14  180.00   0.0  0
 FTA  CONST_26  H28  C28  C26  C24  180.00   0.0  0
 FTA  CONST_27  H29  C29  C27  C24  180.00   0.0  0
 FTA  CONST_28  H27  C27  C24  C26  180.00   0.0  0
 FTA  CONST_29  H30  C30  C28  C26  180.00   0.0  0
 FTA  CONST_30  H26  C26  C28  C30  180.00   0.0  0
 FTA  CONST_31  H4   C4   C6   C7   180.00   0.0  0
 FTA  CONST_32  H3   C3   C5   C7   180.00   0.0  0
 FTA  CONST_33  H5   C5   C7   C6   180.00   0.0  0
 FTA  CONST_34  H6   C6   C7   C5   180.00   0.0  0
 FTA  CONST_35  H19  N19  N15  C13  180.00   0.0  0
 FTA  CONST_39  C14  C17  N1   C2   180.00   0.0  0
 FTA  CONST_40  H17  C17  N1   C2     0.00   0.0  0
 FTA  Var_01    C6   C7   N8   C24  155.45  30.0  2
 FTA  Var_02    C7   N8   C24  C26  157.73  30.0  3
 FTA  Var_03    N15  C13  C14  C17  179.87  30.0  2
 FTA  Var_04    C13  C14  C17  N1     0.17   0.0  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
 FTA  plan-1  C14  0.020
 FTA  plan-1  C13  0.020
 FTA  plan-1  N15  0.020
 FTA  plan-1  N19  0.020
 FTA  plan-1  N20  0.020
 FTA  plan-1  N16  0.020
 FTA  plan-1  H19  0.020
 FTA  plan-2  N8   0.020
 FTA  plan-2  C24  0.020
 FTA  plan-2  C26  0.020
 FTA  plan-2  C28  0.020
 FTA  plan-2  C30  0.020
 FTA  plan-2  C29  0.020
 FTA  plan-2  C27  0.020
 FTA  plan-2  H26  0.020
 FTA  plan-2  H28  0.020
 FTA  plan-2  H30  0.020
 FTA  plan-2  H29  0.020
 FTA  plan-2  H27  0.020
 FTA  plan-3  N8   0.020
 FTA  plan-3  C7   0.020
 FTA  plan-3  C6   0.020
 FTA  plan-3  C4   0.020
 FTA  plan-3  C5   0.020
 FTA  plan-3  C3   0.020
 FTA  plan-3  C2   0.020
 FTA  plan-3  N1   0.020
 FTA  plan-3  H6   0.020
 FTA  plan-3  H4   0.020
 FTA  plan-3  H5   0.020
 FTA  plan-3  H3   0.020
 FTA  plan-4  C2   0.020
 FTA  plan-4  N1   0.020
 FTA  plan-4  C17  0.020
 FTA  plan-4  H1   0.020
 FTA  plan-5  N1   0.020
 FTA  plan-5  C17  0.020
 FTA  plan-5  C14  0.020
 FTA  plan-5  C18  0.020
 FTA  plan-5  C13  0.020
 FTA  plan-5  H17  0.020

