# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 09:38:59 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 2-(2-fluorophenyl)ethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCc1ccccc1F
#
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
 BSX  BSX  2-(2-fluorophenyl)ethanamine  ligand  20  10  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BSX
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
 BSX  C7   C  CR16  0  -0.255  -2.1519   1.4851   0.1178
 BSX  C9   C  CR16  0  -0.256  -2.7752   0.2709   0.3695
 BSX  C4   C  CR16  0  -0.292  -0.8085   1.5128  -0.2323
 BSX  C6   C  CR16  0  -0.400  -2.0531  -0.9108   0.2708
 BSX  C1   C  CR6   0  -0.071  -0.0552   0.3459  -0.3403
 BSX  C3   C  CR6   0   0.506  -0.7182  -0.8453  -0.0780
 BSX  C2   C  CH2   0  -0.506   1.4053   0.3796  -0.6878
 BSX  C5   C  CH2   0  -0.269   2.3010   0.2510   0.5441
 BSX  N8   N  NH2   0  -0.800   3.7018   0.2897   0.1550
 BSX  F10  F  F     0  -0.315  -0.0280  -1.9981  -0.1718
 BSX  H1   H  HCR6  0   0.258  -2.7100   2.4089   0.1922
 BSX  H2   H  HCR6  0   0.265  -3.8221   0.2370   0.6401
 BSX  H3   H  HCR6  0   0.259  -0.3272   2.4625  -0.4336
 BSX  H4   H  HCR6  0   0.276  -2.5179  -1.8695   0.4620
 BSX  H5   H  HCH2  0   0.244   1.6571  -0.4124  -1.3962
 BSX  H6   H  HCH2  0   0.244   1.6241   1.3265  -1.1881
 BSX  H7   H  HCH2  0   0.200   2.0204   1.0290   1.2678
 BSX  H8   H  HCH2  0   0.223   2.1086  -0.7073   1.0310
 BSX  H9   H  HNH2  0   0.340   3.9385   1.2251  -0.1526
 BSX  H10  H  HNH2  0   0.349   4.2805   0.1162   0.9668

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
 BSX  C7  C9   aromatic  1.388  0.020  1.388
 BSX  C7  C4   aromatic  1.389  0.020  1.389
 BSX  C9  C6   aromatic  1.388  0.020  1.388
 BSX  C4  C1   aromatic  1.393  0.020  1.393
 BSX  C6  C3   aromatic  1.381  0.020  1.381
 BSX  C1  C3   aromatic  1.388  0.020  1.388
 BSX  C1  C2   single    1.502  0.020  1.502
 BSX  C3  F10  single    1.347  0.020  1.347
 BSX  C2  C5   single    1.528  0.020  1.528
 BSX  C5  N8   single    1.454  0.020  1.454
 BSX  C7  H1   single    0.930  0.020  1.080
 BSX  C9  H2   single    0.930  0.020  1.080
 BSX  C4  H3   single    0.930  0.020  1.080
 BSX  C6  H4   single    0.930  0.020  1.080
 BSX  C2  H5   single    0.970  0.020  1.090
 BSX  C2  H6   single    0.970  0.020  1.090
 BSX  C5  H7   single    0.970  0.020  1.090
 BSX  C5  H8   single    0.970  0.020  1.090
 BSX  N8  H9   single    0.890  0.020  1.040
 BSX  N8  H10  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
 BSX  H1   C7  C4  119.96  3.000
 BSX  H1   C7  C9  120.19  3.000
 BSX  C4   C7  C9  119.85  3.000
 BSX  H2   C9  C6  119.63  3.000
 BSX  H2   C9  C7  120.49  3.000
 BSX  C6   C9  C7  119.88  3.000
 BSX  H3   C4  C1  118.66  3.000
 BSX  H3   C4  C7  119.61  3.000
 BSX  C1   C4  C7  121.73  3.000
 BSX  H4   C6  C3  120.11  3.000
 BSX  H4   C6  C9  121.19  3.000
 BSX  C3   C6  C9  118.70  3.000
 BSX  C2   C1  C3  121.83  3.000
 BSX  C2   C1  C4  121.67  3.000
 BSX  C3   C1  C4  116.48  3.000
 BSX  F10  C3  C1  118.46  3.000
 BSX  F10  C3  C6  118.18  3.000
 BSX  C1   C3  C6  123.36  3.000
 BSX  H6   C2  H5  106.57  3.000
 BSX  H6   C2  C5  108.93  3.000
 BSX  H5   C2  C5  109.07  3.000
 BSX  H6   C2  C1  108.66  3.000
 BSX  H5   C2  C1  110.98  3.000
 BSX  C5   C2  C1  112.43  3.000
 BSX  H8   C5  H7  106.41  3.000
 BSX  H8   C5  N8  108.20  3.000
 BSX  H7   C5  N8  113.79  3.000
 BSX  H8   C5  C2  109.27  3.000
 BSX  H7   C5  C2  108.76  3.000
 BSX  N8   C5  C2  110.28  3.000
 BSX  H10  N8  H9  105.57  3.000
 BSX  H10  N8  C5  109.37  3.000
 BSX  H9   N8  C5  109.32  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
 BSX  CONST_01  C3   C6  C9  C7     0.00   0.0  0
 BSX  CONST_02  C3   C1  C4  C7     0.00   0.0  0
 BSX  CONST_03  C1   C4  C7  C9     0.00   0.0  0
 BSX  CONST_04  C1   C3  C6  C9     0.00   0.0  0
 BSX  CONST_05  C6   C9  C7  C4     0.00   0.0  0
 BSX  CONST_06  C6   C3  C1  C4     0.00   0.0  0
 BSX  CONST_07  C2   C1  C4  C7   180.00   0.0  0
 BSX  CONST_08  F10  C3  C6  C9   180.00   0.0  0
 BSX  CONST_09  F10  C3  C1  C4   180.00   0.0  0
 BSX  CONST_10  C2   C1  C3  C6   180.00   0.0  0
 BSX  CONST_11  H4   C6  C9  C7   180.00   0.0  0
 BSX  CONST_12  H3   C4  C7  C9   180.00   0.0  0
 BSX  CONST_13  H2   C9  C7  C4   180.00   0.0  0
 BSX  CONST_14  H1   C7  C9  C6   180.00   0.0  0
 BSX  Var_01    C5   C2  C1  C4    99.10  30.0  2
 BSX  Var_02    N8   C5  C2  C1  -179.98  30.0  3
 BSX  Var_03    H9   N8  C5  C2    70.18  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
 BSX  plan-1  C7   0.020
 BSX  plan-1  C9   0.020
 BSX  plan-1  C4   0.020
 BSX  plan-1  C6   0.020
 BSX  plan-1  C1   0.020
 BSX  plan-1  C3   0.020
 BSX  plan-1  C2   0.020
 BSX  plan-1  F10  0.020
 BSX  plan-1  H1   0.020
 BSX  plan-1  H2   0.020
 BSX  plan-1  H3   0.020
 BSX  plan-1  H4   0.020

