# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 07:41:49 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 5-(trifluoromethyl)-2,3-dihydro-1~{H}-1,4-diazepine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)C1=NCCNC=C1
#
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
 B2W  B2W  5-(trifluoromethyl)-2,3-dihydro-1~{H}-1,4-diazepine  ligand  18  11  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_B2W
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
 B2W  FAI  F  F     0  -0.297  -2.2338  -1.2138   0.2885
 B2W  CAH  C  CT    0   0.998  -1.6670  -0.0185   0.1647
 B2W  FAJ  F  F     0  -0.320  -2.2904   0.6101  -0.8460
 B2W  FAK  F  F     0  -0.317  -1.9512   0.6719   1.2803
 B2W  CAF  C  C     0   0.003  -0.1688  -0.0877  -0.0735
 B2W  NAE  N  N     0  -0.399   0.3103  -1.2691  -0.0887
 B2W  CAD  C  CH2   0  -0.359   1.7031  -1.4569  -0.3805
 B2W  CAC  C  CH2   0  -0.312   2.6731  -0.6784   0.5252
 B2W  NAB  N  NH1   0  -0.584   2.8051   0.7024   0.1479
 B2W  CAA  C  C1    0   0.041   1.7870   1.4921  -0.1803
 B2W  CAG  C  C1    0  -0.431   0.4544   1.1952  -0.2499
 B2W  H1   H  HCH2  0   0.247   1.9304  -2.5188  -0.2775
 B2W  H2   H  HCH2  0   0.248   1.9160  -1.1871  -1.4211
 B2W  H3   H  HCH2  0   0.255   2.3378  -0.7663   1.5618
 B2W  H4   H  HCH2  0   0.266   3.6626  -1.1292   0.4689
 B2W  H5   H  HNH1  0   0.412   3.7333   1.0776   0.0553
 B2W  H6   H  H     0   0.292   2.0792   2.5121  -0.3971
 B2W  H7   H  H     0   0.257  -0.1884   2.0446  -0.4365

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
 B2W  FAK  CAH  single  1.342  0.020  1.342
 B2W  CAA  CAG  double  1.367  0.020  1.367
 B2W  CAA  NAB  single  1.330  0.020  1.330
 B2W  CAG  CAF  single  1.437  0.020  1.437
 B2W  FAI  CAH  single  1.329  0.020  1.329
 B2W  CAH  CAF  single  1.519  0.020  1.519
 B2W  CAH  FAJ  single  1.344  0.020  1.344
 B2W  NAB  CAC  single  1.438  0.020  1.438
 B2W  CAF  NAE  double  1.275  0.020  1.275
 B2W  CAC  CAD  single  1.539  0.020  1.539
 B2W  NAE  CAD  single  1.435  0.020  1.435
 B2W  CAD  H1   single  0.970  0.020  1.090
 B2W  CAD  H2   single  0.970  0.020  1.090
 B2W  CAC  H3   single  0.970  0.020  1.090
 B2W  CAC  H4   single  0.970  0.020  1.090
 B2W  NAB  H5   single  0.860  0.020  1.020
 B2W  CAA  H6   single  0.930  0.020  1.080
 B2W  CAG  H7   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
 B2W  CAF  CAH  FAK  111.26  3.000
 B2W  CAF  CAH  FAJ  111.16  3.000
 B2W  FAK  CAH  FAJ  106.64  3.000
 B2W  FAJ  CAH  FAI  107.04  3.000
 B2W  CAF  CAH  FAI  113.24  3.000
 B2W  FAK  CAH  FAI  107.15  3.000
 B2W  CAG  CAF  NAE  131.51  3.000
 B2W  NAE  CAF  CAH  114.50  3.000
 B2W  CAG  CAF  CAH  113.98  3.000
 B2W  CAD  NAE  CAF  119.23  3.000
 B2W  H2   CAD  H1   106.79  3.000
 B2W  H2   CAD  CAC  108.18  3.000
 B2W  H1   CAD  CAC  107.80  3.000
 B2W  H2   CAD  NAE  110.44  3.000
 B2W  H1   CAD  NAE  108.08  3.000
 B2W  CAC  CAD  NAE  115.20  3.000
 B2W  H4   CAC  H3   107.13  3.000
 B2W  H4   CAC  NAB  107.50  3.000
 B2W  H3   CAC  NAB  110.75  3.000
 B2W  H4   CAC  CAD  109.45  3.000
 B2W  H3   CAC  CAD  108.92  3.000
 B2W  NAB  CAC  CAD  112.92  3.000
 B2W  H5   NAB  CAA  117.55  3.000
 B2W  H5   NAB  CAC  117.86  3.000
 B2W  CAA  NAB  CAC  124.40  3.000
 B2W  H6   CAA  CAG  117.22  3.000
 B2W  H6   CAA  NAB  113.71  3.000
 B2W  CAG  CAA  NAB  129.05  3.000
 B2W  H7   CAG  CAA  114.68  3.000
 B2W  H7   CAG  CAF  117.68  3.000
 B2W  CAA  CAG  CAF  127.62  3.000

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
 B2W  plan-1  CAC  0.020
 B2W  plan-1  NAB  0.020
 B2W  plan-1  CAA  0.020
 B2W  plan-1  H5   0.020

