# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 12:45:56 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: N'-(3-bromophenyl)-4-fluoro-N-hydroxy-3-(trifluoromethyl)benzenecarboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=Nc1cccc(Br)c1)c2ccc(F)c(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
 4OD  4OD  N'-(3-bromophenyl)-4-fluoro-N-hydroxy-3-(trifluoromethyl)benzenecarboximidamide  ligand  31  22  .  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_4OD
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
 4OD  FAC  F   F     0  -0.378  -4.9256  -0.3249  -1.1336
 4OD  CAV  C   CT    0   1.021  -4.4487   0.7690  -0.5329
 4OD  FAD  F   F     0  -0.373  -4.3688   1.7242  -1.4674
 4OD  FAE  F   F     0  -0.302  -5.3688   1.1524   0.3589
 4OD  CAU  C   CR6   0  -0.254  -3.1148   0.5163   0.1051
 4OD  CAM  C   CR16  0  -0.295  -2.4619  -0.7013  -0.0364
 4OD  CAR  C   CR6   0   0.495  -2.4875   1.5179   0.8318
 4OD  FAB  F   F     0  -0.243  -3.0967   2.6967   0.9771
 4OD  CAJ  C   CR16  0  -0.336  -1.2493   1.3371   1.4136
 4OD  CAK  C   CR16  0  -0.245  -0.6076   0.1229   1.2526
 4OD  CAT  C   CR6   0   0.016  -1.2083  -0.9006   0.5273
 4OD  CAP  C   C     0   0.400  -0.4985  -2.1942   0.3318
 4OD  NAO  N   NH1   0  -0.376  -1.2333  -3.2541   0.7149
 4OD  OAA  O   OH1   0  -0.541  -0.7867  -4.5207   0.5194
 4OD  NAN  N   N     0  -0.391   0.6922  -2.3451  -0.1146
 4OD  CAS  C   CR6   0   0.067   1.3897  -1.2887  -0.6828
 4OD  CAL  C   CR16  0  -0.265   2.6847  -1.0255  -0.2269
 4OD  CAQ  C   CR6   0  -0.037   3.4221  -0.0077  -0.8073
 4OD  BRF  BR  BR    0  -0.123   5.1674   0.3383  -0.1611
 4OD  CAH  C   CR16  0  -0.267   2.9235   0.7611  -1.8486
 4OD  CAG  C   CR16  0  -0.264   1.6439   0.4799  -2.3095
 4OD  CAI  C   CR16  0  -0.208   0.8831  -0.5289  -1.7426
 4OD  H1   H   HCR6  0   0.296  -2.9195  -1.4951  -0.6109
 4OD  H2   H   HCR6  0   0.301  -0.7947   2.1374   1.9813
 4OD  H3   H   HCR6  0   0.308   0.3645  -0.0254   1.7030
 4OD  H4   H   HNH1  0   0.423  -2.0710  -3.1610   1.2704
 4OD  H5   H   HOH1  0   0.483  -0.1378  -4.7007   1.2141
 4OD  H6   H   HCR6  0   0.266   3.0880  -1.6211   0.5821
 4OD  H7   H   HCR6  0   0.281   3.5111   1.5491  -2.2989
 4OD  H8   H   HCR6  0   0.261   1.2379   1.0591  -3.1288
 4OD  H9   H   HCR6  0   0.281  -0.1044  -0.7407  -2.1315

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
 4OD  CAG  CAH  aromatic  1.389  0.020  1.389
 4OD  CAG  CAI  aromatic  1.385  0.020  1.385
 4OD  CAH  CAQ  aromatic  1.387  0.020  1.387
 4OD  CAI  CAS  aromatic  1.399  0.020  1.399
 4OD  CAQ  BRF  single    1.893  0.020  1.893
 4OD  CAQ  CAL  aromatic  1.384  0.020  1.384
 4OD  CAS  CAL  aromatic  1.398  0.020  1.398
 4OD  CAS  NAN  single    1.388  0.020  1.388
 4OD  NAN  CAP  double    1.281  0.020  1.281
 4OD  CAP  NAO  single    1.345  0.020  1.345
 4OD  CAP  CAT  single    1.488  0.020  1.488
 4OD  FAD  CAV  single    1.339  0.020  1.339
 4OD  OAA  NAO  single    1.357  0.020  1.357
 4OD  CAM  CAT  aromatic  1.389  0.020  1.389
 4OD  CAM  CAU  aromatic  1.389  0.020  1.389
 4OD  CAT  CAK  aromatic  1.391  0.020  1.391
 4OD  FAC  CAV  single    1.336  0.020  1.336
 4OD  CAV  CAU  single    1.500  0.020  1.500
 4OD  CAV  FAE  single    1.337  0.020  1.337
 4OD  CAU  CAR  aromatic  1.387  0.020  1.387
 4OD  CAK  CAJ  aromatic  1.383  0.020  1.383
 4OD  CAR  CAJ  aromatic  1.380  0.020  1.380
 4OD  CAR  FAB  single    1.335  0.020  1.335
 4OD  CAM  H1   single    0.930  0.020  1.080
 4OD  CAJ  H2   single    0.930  0.020  1.080
 4OD  CAK  H3   single    0.930  0.020  1.080
 4OD  NAO  H4   single    0.860  0.020  1.020
 4OD  OAA  H5   single    0.850  0.020  0.980
 4OD  CAL  H6   single    0.930  0.020  1.080
 4OD  CAH  H7   single    0.930  0.020  1.080
 4OD  CAG  H8   single    0.930  0.020  1.080
 4OD  CAI  H9   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
 4OD  CAU  CAV  FAE  112.12  3.000
 4OD  FAE  CAV  FAD  107.58  3.000
 4OD  CAU  CAV  FAD  111.34  3.000
 4OD  FAE  CAV  FAC  106.80  3.000
 4OD  CAU  CAV  FAC  111.76  3.000
 4OD  FAD  CAV  FAC  106.96  3.000
 4OD  CAR  CAU  CAM  118.27  3.000
 4OD  CAR  CAU  CAV  120.22  3.000
 4OD  CAM  CAU  CAV  121.49  3.000
 4OD  H1   CAM  CAT  119.48  3.000
 4OD  H1   CAM  CAU  119.91  3.000
 4OD  CAT  CAM  CAU  120.59  3.000
 4OD  CAJ  CAR  FAB  118.64  3.000
 4OD  FAB  CAR  CAU  119.22  3.000
 4OD  CAJ  CAR  CAU  122.14  3.000
 4OD  H2   CAJ  CAK  121.06  3.000
 4OD  H2   CAJ  CAR  120.11  3.000
 4OD  CAK  CAJ  CAR  118.84  3.000
 4OD  H3   CAK  CAT  120.30  3.000
 4OD  H3   CAK  CAJ  119.27  3.000
 4OD  CAT  CAK  CAJ  120.43  3.000
 4OD  CAP  CAT  CAK  120.13  3.000
 4OD  CAK  CAT  CAM  119.73  3.000
 4OD  CAP  CAT  CAM  120.12  3.000
 4OD  NAN  CAP  NAO  120.95  3.000
 4OD  NAO  CAP  CAT  112.76  3.000
 4OD  NAN  CAP  CAT  126.27  3.000
 4OD  H4   NAO  OAA  116.00  3.000
 4OD  H4   NAO  CAP  122.50  3.000
 4OD  OAA  NAO  CAP  120.96  3.000
 4OD  H5   OAA  NAO  106.91  3.000
 4OD  CAS  NAN  CAP  121.36  3.000
 4OD  CAI  CAS  CAL  118.70  3.000
 4OD  CAL  CAS  NAN  118.39  3.000
 4OD  CAI  CAS  NAN  122.80  3.000
 4OD  H6   CAL  CAQ  121.29  3.000
 4OD  H6   CAL  CAS  119.03  3.000
 4OD  CAQ  CAL  CAS  119.68  3.000
 4OD  CAH  CAQ  BRF  119.10  3.000
 4OD  BRF  CAQ  CAL  118.84  3.000
 4OD  CAH  CAQ  CAL  122.05  3.000
 4OD  H7   CAH  CAG  120.67  3.000
 4OD  H7   CAH  CAQ  121.42  3.000
 4OD  CAG  CAH  CAQ  117.91  3.000
 4OD  H8   CAG  CAI  119.58  3.000
 4OD  H8   CAG  CAH  119.24  3.000
 4OD  CAI  CAG  CAH  121.19  3.000
 4OD  H9   CAI  CAG  119.78  3.000
 4OD  H9   CAI  CAS  119.76  3.000
 4OD  CAG  CAI  CAS  120.45  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
 4OD  CONST_01  CAK  CAT  CAM  CAU    0.00   0.0  0
 4OD  CONST_02  CAK  CAJ  CAR  CAU    0.00   0.0  0
 4OD  CONST_03  CAJ  CAK  CAT  CAM    0.00   0.0  0
 4OD  CONST_04  CAJ  CAR  CAU  CAM    0.00   0.0  0
 4OD  CONST_05  CAT  CAM  CAU  CAR    0.00   0.0  0
 4OD  CONST_06  CAT  CAK  CAJ  CAR    0.00   0.0  0
 4OD  CONST_07  CAH  CAG  CAI  CAS    0.00   0.0  0
 4OD  CONST_08  CAH  CAQ  CAL  CAS    0.00   0.0  0
 4OD  CONST_09  CAG  CAH  CAQ  CAL    0.00   0.0  0
 4OD  CONST_10  CAG  CAI  CAS  CAL    0.00   0.0  0
 4OD  CONST_11  CAI  CAG  CAH  CAQ    0.00   0.0  0
 4OD  CONST_12  CAI  CAS  CAL  CAQ    0.00   0.0  0
 4OD  CONST_13  CAT  CAM  CAU  CAV  180.00   0.0  0
 4OD  CONST_14  CAJ  CAR  CAU  CAV  180.00   0.0  0
 4OD  CONST_15  CAP  CAT  CAM  CAU  180.00   0.0  0
 4OD  CONST_16  FAB  CAR  CAU  CAM  180.00   0.0  0
 4OD  CONST_17  CAK  CAJ  CAR  FAB  180.00   0.0  0
 4OD  CONST_18  CAP  CAT  CAK  CAJ  180.00   0.0  0
 4OD  CONST_19  CAG  CAI  CAS  NAN  180.00   0.0  0
 4OD  CONST_20  CAQ  CAL  CAS  NAN  180.00   0.0  0
 4OD  CONST_21  BRF  CAQ  CAL  CAS  180.00   0.0  0
 4OD  CONST_22  CAG  CAH  CAQ  BRF  180.00   0.0  0
 4OD  CONST_23  H2   CAJ  CAR  CAU  180.00   0.0  0
 4OD  CONST_24  H3   CAK  CAT  CAM  180.00   0.0  0
 4OD  CONST_25  H1   CAM  CAU  CAR  180.00   0.0  0
 4OD  CONST_26  H8   CAG  CAI  CAS  180.00   0.0  0
 4OD  CONST_27  H7   CAH  CAQ  CAL  180.00   0.0  0
 4OD  CONST_28  H9   CAI  CAS  CAL  180.00   0.0  0
 4OD  CONST_29  H6   CAL  CAQ  CAH  180.00   0.0  0
 4OD  CONST_30  CAS  NAN  CAP  CAT    0.00   0.0  0
 4OD  CONST_31  OAA  NAO  CAP  CAT  180.00   0.0  0
 4OD  CONST_32  CAS  NAN  CAP  NAO  180.00   0.0  0
 4OD  CONST_33  H4   NAO  CAP  CAT    0.00   0.0  0
 4OD  CONST_34  NAN  CAP  NAO  OAA    0.00   0.0  0
 4OD  Var_01    CAM  CAU  CAV  FAC    4.50  30.0  2
 4OD  Var_02    NAN  CAP  CAT  CAM  126.80  30.0  3
 4OD  Var_03    CAI  CAS  NAN  CAP  -54.34  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
 4OD  plan-1  CAV  0.020
 4OD  plan-1  CAU  0.020
 4OD  plan-1  CAM  0.020
 4OD  plan-1  CAR  0.020
 4OD  plan-1  FAB  0.020
 4OD  plan-1  CAJ  0.020
 4OD  plan-1  CAK  0.020
 4OD  plan-1  CAT  0.020
 4OD  plan-1  CAP  0.020
 4OD  plan-1  H1   0.020
 4OD  plan-1  H2   0.020
 4OD  plan-1  H3   0.020
 4OD  plan-2  NAN  0.020
 4OD  plan-2  CAS  0.020
 4OD  plan-2  CAL  0.020
 4OD  plan-2  CAQ  0.020
 4OD  plan-2  BRF  0.020
 4OD  plan-2  CAH  0.020
 4OD  plan-2  CAG  0.020
 4OD  plan-2  CAI  0.020
 4OD  plan-2  H6   0.020
 4OD  plan-2  H7   0.020
 4OD  plan-2  H8   0.020
 4OD  plan-2  H9   0.020
 4OD  plan-3  CAT  0.020
 4OD  plan-3  CAP  0.020
 4OD  plan-3  NAO  0.020
 4OD  plan-3  OAA  0.020
 4OD  plan-3  NAN  0.020
 4OD  plan-3  CAS  0.020
 4OD  plan-3  H4   0.020

