# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:27:52 2022
#   Inital geometry file: a 37 line input string
#   Ligand name: 3-bromobut-3-en-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCC(Br)=C
#
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
 3BB  3BB  '3-bromobut-3-en-1-ol     '  ligand  13  6  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3BB
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
 3BB  BR1  BR  BR    0  -0.063  -0.4580   0.2685  -1.1818
 3BB  C1   C   C2    0  -0.480   2.1561   0.1185  -0.1860
 3BB  C2   C   C     0  -0.022   0.8865  -0.1021   0.1174
 3BB  C3   C   CH2   0  -0.493   0.3805  -0.6122   1.4289
 3BB  C4   C   CH2   0  -0.122  -0.3133   0.4675   2.2483
 3BB  O5   O   OH1   0  -0.660  -0.7325  -0.1139   3.4621
 3BB  H11  H   H     0   0.255   2.4852   0.5030  -1.1400
 3BB  H12  H   H     0   0.245   2.9228  -0.0900   0.5489
 3BB  H31  H   HCH2  0   0.250   1.2359  -0.9928   1.9921
 3BB  H32  H   HCH2  0   0.255  -0.3012  -1.4521   1.2724
 3BB  H41  H   HCH2  0   0.198  -1.1628   0.8776   1.6903
 3BB  H42  H   HCH2  0   0.200   0.3902   1.2915   2.4151
 3BB  HO5  H   HOH1  0   0.438  -1.0521   0.5885   4.0325

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
 3BB  BR1  C2   single  1.906  0.020  1.906
 3BB  C1   C2   double  1.324  0.020  1.324
 3BB  C1   H11  single  0.930  0.020  1.080
 3BB  C1   H12  single  0.930  0.020  1.080
 3BB  C2   C3   single  1.495  0.020  1.495
 3BB  C3   C4   single  1.523  0.020  1.523
 3BB  C3   H31  single  0.970  0.020  1.090
 3BB  C3   H32  single  0.970  0.020  1.090
 3BB  C4   O5   single  1.410  0.020  1.410
 3BB  C4   H41  single  0.970  0.020  1.090
 3BB  C4   H42  single  0.970  0.020  1.090
 3BB  O5   HO5  single  0.850  0.020  0.980

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
 3BB  H12  C1  H11  116.91  3.000
 3BB  H12  C1  C2   119.44  3.000
 3BB  H11  C1  C2   123.64  3.000
 3BB  C3   C2  C1   125.62  3.000
 3BB  C3   C2  BR1  115.18  3.000
 3BB  C1   C2  BR1  119.20  3.000
 3BB  H32  C3  H31  107.12  3.000
 3BB  H32  C3  C4   109.74  3.000
 3BB  H31  C3  C4   109.05  3.000
 3BB  H32  C3  C2   110.34  3.000
 3BB  H31  C3  C2   107.81  3.000
 3BB  C4   C3  C2   112.60  3.000
 3BB  H42  C4  H41  107.07  3.000
 3BB  H42  C4  O5   111.70  3.000
 3BB  H41  C4  O5   111.24  3.000
 3BB  H42  C4  C3   108.82  3.000
 3BB  H41  C4  C3   110.15  3.000
 3BB  O5   C4  C3   107.84  3.000
 3BB  HO5  O5  C4   108.00  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
 3BB  Var_01  C4   C3  C2  BR1   -72.16  30.0  3
 3BB  Var_02  O5   C4  C3  C2   -179.27  30.0  3
 3BB  Var_03  H11  C1  C2  BR1     0.06   0.0  2

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
 3BB  plan-1  BR1  0.020
 3BB  plan-1  C1   0.020
 3BB  plan-1  C2   0.020
 3BB  plan-1  C3   0.020
 3BB  plan-1  H11  0.020
 3BB  plan-1  H12  0.020

