# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 21:22:20 2020
#   Inital geometry file: a 33 line input string
#   Ligand name: 3-bromanylpropan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCBr
#
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
 4LJ  4LJ  '3-bromanylpropan-1-amine '  ligand  13  5  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4LJ
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
 4LJ  BR  BR  BR    0  -0.153  -1.5258   0.0191  -0.0409
 4LJ  C1  C   CH2   0  -0.506   0.2565  -0.8205   0.0417
 4LJ  C2  C   CH2   0  -0.427   1.3607   0.2119  -0.0164
 4LJ  C3  C   CH2   0  -0.275   2.7260  -0.4676   0.0483
 4LJ  N1  N   NH2   0  -0.798   3.7854   0.5273  -0.0176
 4LJ  H1  H   HCH2  0   0.285   0.2786  -1.3903   0.9699
 4LJ  H2  H   HCH2  0   0.285   0.3031  -1.5133  -0.7977
 4LJ  H3  H   HCH2  0   0.240   1.2939   0.7927  -0.9387
 4LJ  H4  H   HCH2  0   0.238   1.2626   0.9105   0.8190
 4LJ  H5  H   HCH2  0   0.198   2.7700  -1.0997   0.9468
 4LJ  H6  H   HCH2  0   0.222   2.8325  -1.1407  -0.8063
 4LJ  H7  H   HNH2  0   0.341   3.7785   1.0762   0.8333
 4LJ  H8  H   HNH2  0   0.349   4.6825   0.0596  -0.0314

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
 4LJ  BR  C1  single  1.972  0.020  1.972
 4LJ  C1  C2  single  1.513  0.020  1.513
 4LJ  C2  C3  single  1.526  0.020  1.526
 4LJ  C3  N1  single  1.455  0.020  1.455
 4LJ  C1  H1  single  0.970  0.020  1.090
 4LJ  C1  H2  single  0.970  0.020  1.090
 4LJ  C2  H3  single  0.970  0.020  1.090
 4LJ  C2  H4  single  0.970  0.020  1.090
 4LJ  C3  H5  single  0.970  0.020  1.090
 4LJ  C3  H6  single  0.970  0.020  1.090
 4LJ  N1  H7  single  0.890  0.020  1.040
 4LJ  N1  H8  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
 4LJ  H2  C1  H1  108.85  3.000
 4LJ  H2  C1  C2  111.91  3.000
 4LJ  H1  C1  C2  112.02  3.000
 4LJ  H2  C1  BR  106.09  3.000
 4LJ  H1  C1  BR  106.06  3.000
 4LJ  C2  C1  BR  111.56  3.000
 4LJ  H4  C2  H3  107.46  3.000
 4LJ  H4  C2  C3  109.40  3.000
 4LJ  H3  C2  C3  109.10  3.000
 4LJ  H4  C2  C1  109.95  3.000
 4LJ  H3  C2  C1  110.53  3.000
 4LJ  C3  C2  C1  110.33  3.000
 4LJ  H6  C3  H5  106.32  3.000
 4LJ  H6  C3  N1  108.35  3.000
 4LJ  H5  C3  N1  113.65  3.000
 4LJ  H6  C3  C2  109.16  3.000
 4LJ  H5  C3  C2  109.05  3.000
 4LJ  N1  C3  C2  110.18  3.000
 4LJ  H8  N1  H7  105.55  3.000
 4LJ  H8  N1  C3  109.28  3.000
 4LJ  H7  N1  C3  109.13  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
 4LJ  Var_01  C3  C2  C1  BR  -179.96  30.0  3
 4LJ  Var_02  N1  C3  C2  C1   179.59  30.0  3
 4LJ  Var_03  H7  N1  C3  C2    68.51  30.0  3

