# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 04:31:12 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: N-hydroxy-N'-phenyl-3-(trifluoromethyl)benzenecarboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=Nc1ccccc1)c2cccc(c2)C(F)(F)F
#
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
 4OB  4OB  N-hydroxy-N'-phenyl-3-(trifluoromethyl)benzenecarboximidamide  ligand  31  20  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4OB
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
 4OB  FAB  F  F     0  -0.300   4.2821   1.2877   0.1639
 4OB  CAT  C  CT    0   1.054   3.4256   0.3496   0.5732
 4OB  FAC  F  F     0  -0.313   4.0539  -0.8302   0.4673
 4OB  FAD  F  F     0  -0.313   3.2166   0.5516   1.8823
 4OB  CAS  C  CR6   0  -0.175   2.1426   0.3597  -0.1976
 4OB  CAM  C  CR16  0  -0.295   1.1840  -0.6018   0.1065
 4OB  CAL  C  CR16  0  -0.283   1.9005   1.2978  -1.1894
 4OB  CAH  C  CR16  0  -0.226   0.6925   1.2746  -1.8753
 4OB  CAK  C  CR16  0  -0.239  -0.2683   0.3282  -1.5693
 4OB  CAR  C  CR6   0  -0.032  -0.0240  -0.6160  -0.5751
 4OB  CAP  C  C     0   0.386  -1.0625  -1.6302  -0.2365
 4OB  NAN  N  NH1   0  -0.373  -0.6216  -2.9035  -0.3993
 4OB  OAA  O  OH1   0  -0.546  -1.3248  -3.9190   0.1827
 4OB  NAO  N  N     0  -0.458  -2.2731  -1.3919   0.0876
 4OB  CAQ  C  CR6   0   0.218  -2.7221  -0.0952   0.3225
 4OB  CAI  C  CR16  0  -0.285  -2.1225   0.7528   1.2587
 4OB  CAF  C  CR16  0  -0.250  -2.6388   2.0179   1.4958
 4OB  CAE  C  CR16  0  -0.278  -3.7611   2.4645   0.8100
 4OB  CAG  C  CR16  0  -0.251  -4.3724   1.6207  -0.1094
 4OB  CAJ  C  CR16  0  -0.305  -3.8657   0.3515  -0.3447
 4OB  H1   H  HCR6  0   0.289   1.3635  -1.3282   0.8903
 4OB  H2   H  HCR6  0   0.279   2.6372   2.0478  -1.4414
 4OB  H3   H  HCR6  0   0.276   0.5065   2.0027  -2.6527
 4OB  H4   H  HCR6  0   0.274  -1.2059   0.3185  -2.1091
 4OB  H5   H  HNH1  0   0.416   0.3706  -3.0847  -0.4522
 4OB  H6   H  HOH1  0   0.477  -1.8360  -4.3255  -0.5278
 4OB  H7   H  HCR6  0   0.255  -1.2543   0.4150   1.8111
 4OB  H8   H  HCR6  0   0.251  -2.1592   2.6590   2.2249
 4OB  H9   H  HCR6  0   0.249  -4.1589   3.4535   0.9959
 4OB  H10  H  HCR6  0   0.251  -5.2533   1.9505  -0.6460
 4OB  H11  H  HCR6  0   0.247  -4.3489  -0.3050  -1.0578

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
 4OB  CAF  CAI  aromatic  1.387  0.020  1.387
 4OB  CAF  CAE  aromatic  1.389  0.020  1.389
 4OB  CAI  CAQ  aromatic  1.398  0.020  1.398
 4OB  CAE  CAG  aromatic  1.390  0.020  1.390
 4OB  CAQ  NAO  single    1.392  0.020  1.392
 4OB  CAQ  CAJ  aromatic  1.397  0.020  1.397
 4OB  CAG  CAJ  aromatic  1.387  0.020  1.387
 4OB  NAO  CAP  double    1.276  0.020  1.276
 4OB  CAP  NAN  single    1.357  0.020  1.357
 4OB  CAP  CAR  single    1.491  0.020  1.491
 4OB  OAA  NAN  single    1.365  0.020  1.365
 4OB  FAC  CAT  single    1.341  0.020  1.341
 4OB  CAM  CAR  aromatic  1.387  0.020  1.387
 4OB  CAM  CAS  aromatic  1.391  0.020  1.391
 4OB  CAR  CAK  aromatic  1.393  0.020  1.393
 4OB  CAT  CAS  single    1.497  0.020  1.497
 4OB  CAT  FAB  single    1.335  0.020  1.335
 4OB  CAT  FAD  single    1.341  0.020  1.341
 4OB  CAS  CAL  aromatic  1.386  0.020  1.386
 4OB  CAK  CAH  aromatic  1.383  0.020  1.383
 4OB  CAL  CAH  aromatic  1.389  0.020  1.389
 4OB  CAM  H1   single    0.930  0.020  1.080
 4OB  CAL  H2   single    0.930  0.020  1.080
 4OB  CAH  H3   single    0.930  0.020  1.080
 4OB  CAK  H4   single    0.930  0.020  1.080
 4OB  NAN  H5   single    0.890  0.020  1.040
 4OB  OAA  H6   single    0.850  0.020  0.980
 4OB  CAI  H7   single    0.930  0.020  1.080
 4OB  CAF  H8   single    0.930  0.020  1.080
 4OB  CAE  H9   single    0.930  0.020  1.080
 4OB  CAG  H10  single    0.930  0.020  1.080
 4OB  CAJ  H11  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
 4OB  CAS  CAT  FAD  111.60  3.000
 4OB  FAD  CAT  FAC  106.42  3.000
 4OB  CAS  CAT  FAC  111.53  3.000
 4OB  FAD  CAT  FAB  107.07  3.000
 4OB  CAS  CAT  FAB  112.79  3.000
 4OB  FAC  CAT  FAB  107.07  3.000
 4OB  CAL  CAS  CAM  120.24  3.000
 4OB  CAL  CAS  CAT  121.51  3.000
 4OB  CAM  CAS  CAT  118.25  3.000
 4OB  H1   CAM  CAR  119.53  3.000
 4OB  H1   CAM  CAS  120.48  3.000
 4OB  CAR  CAM  CAS  119.98  3.000
 4OB  H2   CAL  CAH  119.27  3.000
 4OB  H2   CAL  CAS  121.14  3.000
 4OB  CAH  CAL  CAS  119.58  3.000
 4OB  H3   CAH  CAK  120.03  3.000
 4OB  H3   CAH  CAL  119.56  3.000
 4OB  CAK  CAH  CAL  120.41  3.000
 4OB  H4   CAK  CAR  120.14  3.000
 4OB  H4   CAK  CAH  119.86  3.000
 4OB  CAR  CAK  CAH  120.00  3.000
 4OB  CAP  CAR  CAK  120.08  3.000
 4OB  CAK  CAR  CAM  119.77  3.000
 4OB  CAP  CAR  CAM  120.14  3.000
 4OB  NAO  CAP  NAN  120.93  3.000
 4OB  NAN  CAP  CAR  112.62  3.000
 4OB  NAO  CAP  CAR  126.29  3.000
 4OB  H5   NAN  OAA  113.25  3.000
 4OB  H5   NAN  CAP  119.59  3.000
 4OB  OAA  NAN  CAP  118.64  3.000
 4OB  H6   OAA  NAN  105.80  3.000
 4OB  CAQ  NAO  CAP  121.52  3.000
 4OB  CAJ  CAQ  CAI  118.48  3.000
 4OB  CAJ  CAQ  NAO  118.76  3.000
 4OB  CAI  CAQ  NAO  122.66  3.000
 4OB  H7   CAI  CAF  119.72  3.000
 4OB  H7   CAI  CAQ  119.74  3.000
 4OB  CAF  CAI  CAQ  120.54  3.000
 4OB  H8   CAF  CAE  120.00  3.000
 4OB  H8   CAF  CAI  119.36  3.000
 4OB  CAE  CAF  CAI  120.64  3.000
 4OB  H9   CAE  CAG  120.46  3.000
 4OB  H9   CAE  CAF  120.40  3.000
 4OB  CAG  CAE  CAF  119.14  3.000
 4OB  H10  CAG  CAJ  119.47  3.000
 4OB  H10  CAG  CAE  120.05  3.000
 4OB  CAJ  CAG  CAE  120.48  3.000
 4OB  H11  CAJ  CAG  120.23  3.000
 4OB  H11  CAJ  CAQ  119.06  3.000
 4OB  CAG  CAJ  CAQ  120.71  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
 4OB  CONST_01  CAK  CAR  CAM  CAS    0.00   0.0  0
 4OB  CONST_02  CAK  CAH  CAL  CAS    0.00   0.0  0
 4OB  CONST_03  CAH  CAK  CAR  CAM    0.00   0.0  0
 4OB  CONST_04  CAH  CAL  CAS  CAM    0.00   0.0  0
 4OB  CONST_05  CAR  CAM  CAS  CAL    0.00   0.0  0
 4OB  CONST_06  CAR  CAK  CAH  CAL    0.00   0.0  0
 4OB  CONST_07  CAE  CAF  CAI  CAQ    0.00   0.0  0
 4OB  CONST_08  CAE  CAG  CAJ  CAQ    0.00   0.0  0
 4OB  CONST_09  CAG  CAE  CAF  CAI    0.00   0.0  0
 4OB  CONST_10  CAG  CAJ  CAQ  CAI    0.00   0.0  0
 4OB  CONST_11  CAJ  CAQ  CAI  CAF    0.00   0.0  0
 4OB  CONST_12  CAJ  CAG  CAE  CAF    0.00   0.0  0
 4OB  CONST_13  CAR  CAM  CAS  CAT  180.00   0.0  0
 4OB  CONST_14  CAH  CAL  CAS  CAT  180.00   0.0  0
 4OB  CONST_15  CAP  CAR  CAM  CAS  180.00   0.0  0
 4OB  CONST_16  CAP  CAR  CAK  CAH  180.00   0.0  0
 4OB  CONST_17  CAF  CAI  CAQ  NAO  180.00   0.0  0
 4OB  CONST_18  CAG  CAJ  CAQ  NAO  180.00   0.0  0
 4OB  CONST_19  H3   CAH  CAL  CAS  180.00   0.0  0
 4OB  CONST_20  H4   CAK  CAR  CAM  180.00   0.0  0
 4OB  CONST_21  H2   CAL  CAS  CAM  180.00   0.0  0
 4OB  CONST_22  H1   CAM  CAS  CAL  180.00   0.0  0
 4OB  CONST_23  H8   CAF  CAI  CAQ  180.00   0.0  0
 4OB  CONST_24  H10  CAG  CAJ  CAQ  180.00   0.0  0
 4OB  CONST_25  H9   CAE  CAF  CAI  180.00   0.0  0
 4OB  CONST_26  H11  CAJ  CAQ  CAI  180.00   0.0  0
 4OB  CONST_27  H7   CAI  CAF  CAE  180.00   0.0  0
 4OB  CONST_28  CAQ  NAO  CAP  CAR    0.00   0.0  0
 4OB  CONST_30  CAQ  NAO  CAP  NAN  180.00   0.0  0
 4OB  Var_01    CAM  CAS  CAT  FAB  177.92  30.0  2
 4OB  Var_02    NAO  CAP  CAR  CAM  125.27  30.0  2
 4OB  Var_03    CAI  CAQ  NAO  CAP  -55.58  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
 4OB  plan-1  CAT  0.020
 4OB  plan-1  CAS  0.020
 4OB  plan-1  CAM  0.020
 4OB  plan-1  CAL  0.020
 4OB  plan-1  CAH  0.020
 4OB  plan-1  CAK  0.020
 4OB  plan-1  CAR  0.020
 4OB  plan-1  CAP  0.020
 4OB  plan-1  H1   0.020
 4OB  plan-1  H2   0.020
 4OB  plan-1  H3   0.020
 4OB  plan-1  H4   0.020
 4OB  plan-2  NAO  0.020
 4OB  plan-2  CAQ  0.020
 4OB  plan-2  CAI  0.020
 4OB  plan-2  CAF  0.020
 4OB  plan-2  CAE  0.020
 4OB  plan-2  CAG  0.020
 4OB  plan-2  CAJ  0.020
 4OB  plan-2  H7   0.020
 4OB  plan-2  H8   0.020
 4OB  plan-2  H9   0.020
 4OB  plan-2  H10  0.020
 4OB  plan-2  H11  0.020
 4OB  plan-3  CAR  0.020
 4OB  plan-3  CAP  0.020
 4OB  plan-3  NAN  0.020
 4OB  plan-3  OAA  0.020
 4OB  plan-3  NAO  0.020
 4OB  plan-3  CAQ  0.020
 4OB  plan-3  H5   0.020

