# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 15:35:20 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNCc1cc(cc(c1)C(F)(F)F)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
 OXJ  OXJ  1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine  ligand  26  17  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_OXJ
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
 OXJ  CBQ  C  CH3   0  -0.518  -0.2598   5.2185  -0.1605
 OXJ  CBR  C  CH2   0  -0.308  -0.8522   2.9571   0.4231
 OXJ  CBS  C  CR6   0   0.118  -0.4977   1.5024   0.2583
 OXJ  CBT  C  CR16  0  -0.329  -1.4810   0.5254   0.3519
 OXJ  CBU  C  CR6   0  -0.154  -1.1553  -0.8198   0.2441
 OXJ  CBV  C  CR16  0  -0.348   0.1576  -1.2123   0.0263
 OXJ  CBW  C  CR6   0  -0.147   1.1385  -0.2372  -0.0736
 OXJ  CBX  C  CR16  0  -0.312   0.8167   1.1089   0.0420
 OXJ  CBY  C  CT    0   1.058   2.5734  -0.6076  -0.2918
 OXJ  CBZ  C  CT    0   1.060  -2.2476  -1.8427   0.3055
 OXJ  FCA  F  F     0  -0.313   3.3361  -0.2482   0.7505
 OXJ  FCB  F  F     0  -0.301   2.7469  -1.9196  -0.4697
 OXJ  FCC  F  F     0  -0.312   3.0841   0.0073  -1.3668
 OXJ  FCD  F  F     0  -0.313  -2.8744  -1.9625  -0.8741
 OXJ  FCE  F  F     0  -0.303  -1.7926  -3.0567   0.6285
 OXJ  FCF  F  F     0  -0.308  -3.1836  -1.5202   1.2056
 OXJ  NBO  N  NH1   0  -0.592  -0.0470   3.8091  -0.4224
 OXJ  H36  H  HCH3  0   0.236   0.3344   5.8125  -0.8541
 OXJ  H37  H  HCH3  0   0.197  -1.3058   5.5412  -0.2506
 OXJ  H38  H  HCH3  0   0.226   0.0719   5.4602   0.8507
 OXJ  H39  H  HCH2  0   0.223  -1.9346   3.0833   0.2697
 OXJ  H40  H  HCH2  0   0.252  -0.6635   3.2417   1.4639
 OXJ  H41  H  HCR6  0   0.278  -2.5081   0.8303   0.5121
 OXJ  H42  H  HCR6  0   0.284   0.4093  -2.2590  -0.0673
 OXJ  H43  H  HCR6  0   0.275   1.5804   1.8726  -0.0374
 OXJ  H2   H  HNH1  0   0.350  -0.2662   3.6153  -1.3916

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
 OXJ  CBQ  NBO  single    1.449  0.020  1.449
 OXJ  CBR  CBS  single    1.506  0.020  1.506
 OXJ  CBR  NBO  single    1.445  0.020  1.445
 OXJ  CBS  CBX  aromatic  1.389  0.020  1.389
 OXJ  CBS  CBT  aromatic  1.389  0.020  1.389
 OXJ  CBT  CBU  aromatic  1.388  0.020  1.388
 OXJ  CBU  CBV  aromatic  1.388  0.020  1.388
 OXJ  CBU  CBZ  single    1.498  0.020  1.498
 OXJ  CBV  CBW  aromatic  1.387  0.020  1.387
 OXJ  CBW  CBX  aromatic  1.389  0.020  1.389
 OXJ  CBW  CBY  single    1.498  0.020  1.498
 OXJ  CBY  FCB  single    1.335  0.020  1.335
 OXJ  CBY  FCC  single    1.340  0.020  1.340
 OXJ  CBY  FCA  single    1.341  0.020  1.341
 OXJ  CBZ  FCD  single    1.341  0.020  1.341
 OXJ  CBZ  FCE  single    1.336  0.020  1.336
 OXJ  CBZ  FCF  single    1.338  0.020  1.338
 OXJ  CBQ  H36  single    0.970  0.020  1.090
 OXJ  CBQ  H37  single    0.970  0.020  1.090
 OXJ  CBQ  H38  single    0.970  0.020  1.090
 OXJ  CBR  H39  single    0.970  0.020  1.090
 OXJ  CBR  H40  single    0.970  0.020  1.090
 OXJ  CBT  H41  single    0.930  0.020  1.080
 OXJ  CBV  H42  single    0.930  0.020  1.080
 OXJ  CBX  H43  single    0.930  0.020  1.080
 OXJ  NBO  H2   single    0.890  0.020  1.040

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
 OXJ  H38  CBQ  H37  107.48  3.000
 OXJ  H38  CBQ  H36  107.66  3.000
 OXJ  H37  CBQ  H36  107.88  3.000
 OXJ  H38  CBQ  NBO  109.76  3.000
 OXJ  H37  CBQ  NBO  114.25  3.000
 OXJ  H36  CBQ  NBO  109.58  3.000
 OXJ  H40  CBR  H39  105.78  3.000
 OXJ  H40  CBR  NBO  107.87  3.000
 OXJ  H39  CBR  NBO  113.50  3.000
 OXJ  H40  CBR  CBS  108.32  3.000
 OXJ  H39  CBR  CBS  109.08  3.000
 OXJ  NBO  CBR  CBS  111.97  3.000
 OXJ  CBX  CBS  CBT  118.76  3.000
 OXJ  CBT  CBS  CBR  120.34  3.000
 OXJ  CBX  CBS  CBR  120.88  3.000
 OXJ  H41  CBT  CBU  120.44  3.000
 OXJ  H41  CBT  CBS  118.89  3.000
 OXJ  CBU  CBT  CBS  120.67  3.000
 OXJ  CBZ  CBU  CBV  120.22  3.000
 OXJ  CBZ  CBU  CBT  119.18  3.000
 OXJ  CBV  CBU  CBT  120.55  3.000
 OXJ  H42  CBV  CBW  120.67  3.000
 OXJ  H42  CBV  CBU  120.53  3.000
 OXJ  CBW  CBV  CBU  118.80  3.000
 OXJ  CBY  CBW  CBX  118.28  3.000
 OXJ  CBY  CBW  CBV  120.95  3.000
 OXJ  CBX  CBW  CBV  120.77  3.000
 OXJ  H43  CBX  CBW  120.93  3.000
 OXJ  H43  CBX  CBS  118.62  3.000
 OXJ  CBW  CBX  CBS  120.45  3.000
 OXJ  FCC  CBY  FCB  107.13  3.000
 OXJ  FCC  CBY  FCA  106.50  3.000
 OXJ  FCB  CBY  FCA  107.04  3.000
 OXJ  FCA  CBY  CBW  111.43  3.000
 OXJ  FCC  CBY  CBW  111.63  3.000
 OXJ  FCB  CBY  CBW  112.76  3.000
 OXJ  FCF  CBZ  FCE  107.13  3.000
 OXJ  FCF  CBZ  FCD  106.64  3.000
 OXJ  FCE  CBZ  FCD  106.89  3.000
 OXJ  FCF  CBZ  CBU  111.91  3.000
 OXJ  FCE  CBZ  CBU  112.46  3.000
 OXJ  FCD  CBZ  CBU  111.46  3.000
 OXJ  H2   NBO  CBR  109.06  3.000
 OXJ  H2   NBO  CBQ  109.11  3.000
 OXJ  CBR  NBO  CBQ  112.69  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
 OXJ  CONST_01  CBV  CBW  CBX  CBS     0.00   0.0  0
 OXJ  CONST_02  CBV  CBU  CBT  CBS     0.00   0.0  0
 OXJ  CONST_03  CBW  CBX  CBS  CBT     0.00   0.0  0
 OXJ  CONST_04  CBW  CBV  CBU  CBT     0.00   0.0  0
 OXJ  CONST_05  CBX  CBS  CBT  CBU     0.00   0.0  0
 OXJ  CONST_06  CBX  CBW  CBV  CBU     0.00   0.0  0
 OXJ  CONST_07  CBW  CBX  CBS  CBR   180.00   0.0  0
 OXJ  CONST_08  CBU  CBT  CBS  CBR   180.00   0.0  0
 OXJ  CONST_09  CBY  CBW  CBX  CBS   180.00   0.0  0
 OXJ  CONST_10  CBZ  CBU  CBT  CBS   180.00   0.0  0
 OXJ  CONST_11  CBY  CBW  CBV  CBU   180.00   0.0  0
 OXJ  CONST_12  CBZ  CBU  CBV  CBW   180.00   0.0  0
 OXJ  CONST_13  H43  CBX  CBS  CBT   180.00   0.0  0
 OXJ  CONST_14  H42  CBV  CBU  CBT   180.00   0.0  0
 OXJ  CONST_15  H41  CBT  CBU  CBV   180.00   0.0  0
 OXJ  Var_01    NBO  CBR  CBS  CBT  -145.45  30.0  2
 OXJ  Var_02    FCD  CBZ  CBU  CBT    80.57  30.0  2
 OXJ  Var_03    FCB  CBY  CBW  CBV     4.64  30.0  2
 OXJ  Var_04    CBS  CBR  NBO  CBQ  -172.99  30.0  1
 OXJ  Var_05    H36  CBQ  NBO  CBR  -177.38  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
 OXJ  plan-1  CBR  0.020
 OXJ  plan-1  CBS  0.020
 OXJ  plan-1  CBT  0.020
 OXJ  plan-1  CBU  0.020
 OXJ  plan-1  CBV  0.020
 OXJ  plan-1  CBW  0.020
 OXJ  plan-1  CBX  0.020
 OXJ  plan-1  CBY  0.020
 OXJ  plan-1  CBZ  0.020
 OXJ  plan-1  H41  0.020
 OXJ  plan-1  H42  0.020
 OXJ  plan-1  H43  0.020

