# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 19:50:47 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: N-{2-[3-(hydroxyamino)-3-oxopropyl]phenyl}-3-(trifluoromethyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)CCc1ccccc1NC(=O)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
 C7  C7  N-{2-[3-(hydroxyamino)-3-oxopropyl]phenyl}-3-(trifluoromethyl)benzamide  ligand  40  25  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_C7
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
 C7  OAK  O  O     0  -0.479  -2.7969   2.9261   0.2800
 C7  CAI  C  C     0   0.537  -3.1200   2.2965  -0.7121
 C7  NAJ  N  NH1   0  -0.376  -3.6020   2.8695  -1.8290
 C7  OAL  O  OH1   0  -0.544  -3.8872   4.2004  -1.8507
 C7  CAH  C  CH2   0  -0.576  -2.9702   0.7954  -0.8214
 C7  CAG  C  CH2   0  -0.524  -3.3972   0.0903   0.4677
 C7  CAE  C  CR6   0   0.101  -3.2238  -1.4005   0.3642
 C7  CAD  C  CR16  0  -0.323  -4.3219  -2.2074   0.0770
 C7  CAC  C  CR16  0  -0.242  -4.1936  -3.5794  -0.0759
 C7  CAB  C  CR16  0  -0.277  -2.9478  -4.1728   0.0735
 C7  CAA  C  CR16  0  -0.266  -1.8431  -3.3924   0.3742
 C7  CAF  C  CR6   0   0.285  -1.9758  -2.0140   0.5107
 C7  NAM  N  NH1   0  -0.768  -0.8491  -1.2259   0.8291
 C7  CAN  C  C     0   0.534   0.3088  -1.2350   0.1267
 C7  OAP  O  O     0  -0.456   0.4788  -1.9084  -0.8740
 C7  CAO  C  CR6   0  -0.028   1.3850  -0.3375   0.6482
 C7  CAQ  C  CR16  0  -0.312   2.3462   0.1082  -0.2562
 C7  CAU  C  CR16  0  -0.286   1.4816   0.0273   1.9867
 C7  CAT  C  CR16  0  -0.226   2.5212   0.8400   2.4161
 C7  CAS  C  CR16  0  -0.263   3.4655   1.2976   1.5144
 C7  CAR  C  CR6   0  -0.173   3.3725   0.9314   0.1741
 C7  CAV  C  CT    0   1.057   4.4221   1.4178  -0.7767
 C7  FAW  F  F     0  -0.300   4.1165   1.1740  -2.0531
 C7  FAX  F  F     0  -0.311   4.6170   2.7381  -0.6622
 C7  FAY  F  F     0  -0.313   5.6061   0.8347  -0.5388
 C7  H1   H  HNH1  0   0.415  -3.9950   2.3369  -2.5909
 C7  H2   H  HOH1  0   0.478  -3.1075   4.6385  -2.2159
 C7  H3   H  HCH2  0   0.269  -3.5375   0.3987  -1.6661
 C7  H4   H  HCH2  0   0.277  -1.9184   0.5883  -1.0364
 C7  H5   H  HCH2  0   0.255  -2.8416   0.5025   1.3124
 C7  H6   H  HCH2  0   0.270  -4.4481   0.3078   0.6668
 C7  H7   H  HCR6  0   0.253  -5.2951  -1.7441  -0.0359
 C7  H8   H  HCR6  0   0.258  -5.0630  -4.1821  -0.3035
 C7  H9   H  HCR6  0   0.260  -2.8349  -5.2438  -0.0301
 C7  H10  H  HCR6  0   0.266  -0.8784  -3.8587   0.5215
 C7  H11  H  HNH1  0   0.415  -0.9681  -0.5291   1.5475
 C7  H12  H  HCR6  0   0.277   2.2712  -0.1921  -1.2923
 C7  H13  H  HCR6  0   0.275   0.7688  -0.3334   2.7173
 C7  H14  H  HCR6  0   0.280   2.5961   1.1127   3.4595
 C7  H15  H  HCR6  0   0.284   4.2692   1.9330   1.8635

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
 C7  CAB  CAC  aromatic  1.388  0.020  1.388
 C7  CAB  CAA  aromatic  1.386  0.020  1.386
 C7  CAC  CAD  aromatic  1.386  0.020  1.386
 C7  CAA  CAF  aromatic  1.391  0.020  1.391
 C7  CAD  CAE  aromatic  1.393  0.020  1.393
 C7  CAE  CAF  aromatic  1.398  0.020  1.398
 C7  CAE  CAG  single    1.504  0.020  1.504
 C7  CAF  NAM  single    1.411  0.020  1.411
 C7  OAP  CAN  double    1.218  0.020  1.218
 C7  NAM  CAN  single    1.354  0.020  1.354
 C7  CAG  CAH  single    1.530  0.020  1.530
 C7  CAH  CAI  single    1.512  0.020  1.512
 C7  CAN  CAO  single    1.495  0.020  1.495
 C7  CAI  NAJ  single    1.345  0.020  1.345
 C7  CAI  OAK  double    1.219  0.020  1.219
 C7  NAJ  OAL  single    1.361  0.020  1.361
 C7  CAO  CAQ  aromatic  1.393  0.020  1.393
 C7  CAO  CAU  aromatic  1.391  0.020  1.391
 C7  CAQ  CAR  aromatic  1.384  0.020  1.384
 C7  FAY  CAV  single    1.341  0.020  1.341
 C7  CAU  CAT  aromatic  1.388  0.020  1.388
 C7  CAR  CAV  single    1.497  0.020  1.497
 C7  CAR  CAS  aromatic  1.393  0.020  1.393
 C7  CAV  FAX  single    1.340  0.020  1.340
 C7  CAV  FAW  single    1.335  0.020  1.335
 C7  CAT  CAS  aromatic  1.383  0.020  1.383
 C7  NAJ  H1   single    0.860  0.020  1.020
 C7  OAL  H2   single    0.850  0.020  0.980
 C7  CAH  H3   single    0.970  0.020  1.090
 C7  CAH  H4   single    0.970  0.020  1.090
 C7  CAG  H5   single    0.970  0.020  1.090
 C7  CAG  H6   single    0.970  0.020  1.090
 C7  CAD  H7   single    0.930  0.020  1.080
 C7  CAC  H8   single    0.930  0.020  1.080
 C7  CAB  H9   single    0.930  0.020  1.080
 C7  CAA  H10  single    0.930  0.020  1.080
 C7  NAM  H11  single    0.860  0.020  1.020
 C7  CAQ  H12  single    0.930  0.020  1.080
 C7  CAU  H13  single    0.930  0.020  1.080
 C7  CAT  H14  single    0.930  0.020  1.080
 C7  CAS  H15  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
 C7  CAH  CAI  NAJ  113.48  3.000
 C7  NAJ  CAI  OAK  123.44  3.000
 C7  CAH  CAI  OAK  123.05  3.000
 C7  H1   NAJ  OAL  114.98  3.000
 C7  H1   NAJ  CAI  122.80  3.000
 C7  OAL  NAJ  CAI  120.33  3.000
 C7  H2   OAL  NAJ  106.28  3.000
 C7  H4   CAH  H3   106.19  3.000
 C7  H4   CAH  CAG  110.29  3.000
 C7  H3   CAH  CAG  109.83  3.000
 C7  H4   CAH  CAI  107.30  3.000
 C7  H3   CAH  CAI  111.41  3.000
 C7  CAG  CAH  CAI  111.64  3.000
 C7  H6   CAG  H5   105.88  3.000
 C7  H6   CAG  CAE  108.72  3.000
 C7  H5   CAG  CAE  111.64  3.000
 C7  H6   CAG  CAH  109.30  3.000
 C7  H5   CAG  CAH  109.62  3.000
 C7  CAE  CAG  CAH  111.50  3.000
 C7  CAF  CAE  CAD  118.11  3.000
 C7  CAF  CAE  CAG  122.03  3.000
 C7  CAD  CAE  CAG  119.83  3.000
 C7  H7   CAD  CAC  119.65  3.000
 C7  H7   CAD  CAE  118.81  3.000
 C7  CAC  CAD  CAE  121.55  3.000
 C7  H8   CAC  CAB  120.37  3.000
 C7  H8   CAC  CAD  120.01  3.000
 C7  CAB  CAC  CAD  119.62  3.000
 C7  H9   CAB  CAA  119.68  3.000
 C7  H9   CAB  CAC  120.44  3.000
 C7  CAA  CAB  CAC  119.88  3.000
 C7  H10  CAA  CAF  119.92  3.000
 C7  H10  CAA  CAB  119.86  3.000
 C7  CAF  CAA  CAB  120.21  3.000
 C7  NAM  CAF  CAA  119.94  3.000
 C7  NAM  CAF  CAE  119.41  3.000
 C7  CAA  CAF  CAE  120.63  3.000
 C7  H11  NAM  CAN  118.38  3.000
 C7  H11  NAM  CAF  116.91  3.000
 C7  CAN  NAM  CAF  124.17  3.000
 C7  CAO  CAN  OAP  121.19  3.000
 C7  CAO  CAN  NAM  115.49  3.000
 C7  OAP  CAN  NAM  123.31  3.000
 C7  CAU  CAO  CAQ  119.54  3.000
 C7  CAU  CAO  CAN  122.90  3.000
 C7  CAQ  CAO  CAN  117.53  3.000
 C7  H12  CAQ  CAR  120.96  3.000
 C7  H12  CAQ  CAO  119.04  3.000
 C7  CAR  CAQ  CAO  120.00  3.000
 C7  H13  CAU  CAT  118.66  3.000
 C7  H13  CAU  CAO  121.09  3.000
 C7  CAT  CAU  CAO  120.23  3.000
 C7  H14  CAT  CAS  119.89  3.000
 C7  H14  CAT  CAU  119.88  3.000
 C7  CAS  CAT  CAU  120.23  3.000
 C7  H15  CAS  CAR  120.96  3.000
 C7  H15  CAS  CAT  119.39  3.000
 C7  CAR  CAS  CAT  119.65  3.000
 C7  CAV  CAR  CAS  118.61  3.000
 C7  CAS  CAR  CAQ  120.34  3.000
 C7  CAV  CAR  CAQ  121.03  3.000
 C7  FAY  CAV  FAX  106.56  3.000
 C7  FAX  CAV  FAW  107.16  3.000
 C7  FAY  CAV  FAW  107.00  3.000
 C7  FAW  CAV  CAR  112.79  3.000
 C7  FAX  CAV  CAR  111.59  3.000
 C7  FAY  CAV  CAR  111.41  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
 C7  CONST_01  CAB  CAC  CAD  CAE     0.00   0.0  0
 C7  CONST_02  CAB  CAA  CAF  CAE     0.00   0.0  0
 C7  CONST_03  CAA  CAB  CAC  CAD     0.00   0.0  0
 C7  CONST_04  CAA  CAF  CAE  CAD     0.00   0.0  0
 C7  CONST_05  CAF  CAA  CAB  CAC     0.00   0.0  0
 C7  CONST_06  CAF  CAE  CAD  CAC     0.00   0.0  0
 C7  CONST_07  CAS  CAR  CAQ  CAO     0.00   0.0  0
 C7  CONST_08  CAS  CAT  CAU  CAO     0.00   0.0  0
 C7  CONST_09  CAT  CAU  CAO  CAQ     0.00   0.0  0
 C7  CONST_10  CAT  CAS  CAR  CAQ     0.00   0.0  0
 C7  CONST_11  CAR  CAQ  CAO  CAU     0.00   0.0  0
 C7  CONST_12  CAR  CAS  CAT  CAU     0.00   0.0  0
 C7  CONST_13  CAC  CAD  CAE  CAG   180.00   0.0  0
 C7  CONST_14  CAA  CAF  CAE  CAG   180.00   0.0  0
 C7  CONST_15  NAM  CAF  CAE  CAD   180.00   0.0  0
 C7  CONST_16  NAM  CAF  CAA  CAB   180.00   0.0  0
 C7  CONST_17  CAR  CAQ  CAO  CAN   180.00   0.0  0
 C7  CONST_18  CAT  CAU  CAO  CAN   180.00   0.0  0
 C7  CONST_19  CAV  CAR  CAQ  CAO   180.00   0.0  0
 C7  CONST_20  CAV  CAR  CAS  CAT   180.00   0.0  0
 C7  CONST_21  H8   CAC  CAD  CAE   180.00   0.0  0
 C7  CONST_22  H10  CAA  CAF  CAE   180.00   0.0  0
 C7  CONST_23  H9   CAB  CAC  CAD   180.00   0.0  0
 C7  CONST_24  H7   CAD  CAC  CAB   180.00   0.0  0
 C7  CONST_25  H14  CAT  CAU  CAO   180.00   0.0  0
 C7  CONST_26  H13  CAU  CAO  CAQ   180.00   0.0  0
 C7  CONST_27  H15  CAS  CAR  CAQ   180.00   0.0  0
 C7  CONST_28  H12  CAQ  CAO  CAU   180.00   0.0  0
 C7  CONST_29  CAO  CAN  NAM  CAF   180.00   0.0  0
 C7  CONST_33  OAP  CAN  NAM  CAF     0.00   0.0  0
 C7  CONST_34  OAL  NAJ  CAI  OAK     0.00   0.0  0
 C7  CONST_35  CAH  CAI  NAJ  OAL   180.00   0.0  0
 C7  CONST_36  H1   NAJ  CAI  OAK   180.00   0.0  0
 C7  Var_01    CAD  CAE  CAG  CAH   -99.34  30.0  1
 C7  Var_02    CAQ  CAO  CAN  NAM  -155.02  30.0  2
 C7  Var_03    FAY  CAV  CAR  CAQ  -109.25  30.0  2
 C7  Var_04    CAE  CAG  CAH  CAI  -178.98  30.0  1
 C7  Var_05    CAG  CAH  CAI  OAK    42.44  30.0  1

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
 C7  plan-1  CAG  0.020
 C7  plan-1  CAE  0.020
 C7  plan-1  CAD  0.020
 C7  plan-1  CAC  0.020
 C7  plan-1  CAB  0.020
 C7  plan-1  CAA  0.020
 C7  plan-1  CAF  0.020
 C7  plan-1  NAM  0.020
 C7  plan-1  H7   0.020
 C7  plan-1  H8   0.020
 C7  plan-1  H9   0.020
 C7  plan-1  H10  0.020
 C7  plan-2  CAN  0.020
 C7  plan-2  CAO  0.020
 C7  plan-2  CAQ  0.020
 C7  plan-2  CAU  0.020
 C7  plan-2  CAT  0.020
 C7  plan-2  CAS  0.020
 C7  plan-2  CAR  0.020
 C7  plan-2  CAV  0.020
 C7  plan-2  H12  0.020
 C7  plan-2  H13  0.020
 C7  plan-2  H14  0.020
 C7  plan-2  H15  0.020
 C7  plan-3  OAK  0.020
 C7  plan-3  CAI  0.020
 C7  plan-3  NAJ  0.020
 C7  plan-3  OAL  0.020
 C7  plan-3  CAH  0.020
 C7  plan-3  H1   0.020
 C7  plan-4  CAF  0.020
 C7  plan-4  NAM  0.020
 C7  plan-4  CAN  0.020
 C7  plan-4  OAP  0.020
 C7  plan-4  CAO  0.020
 C7  plan-4  H11  0.020

