# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 02:51:59 2020
#   Inital geometry file: a 35 line input string
#   Ligand name: 2-methylprop-1-ene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=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
 MEB  MEB  '2-methylprop-1-ene       '  ligand  12  4  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MEB
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
 MEB  C1    C  C     0   0.130   0.0355  -0.1392   0.0119
 MEB  C2    C  C2    0  -0.580   0.0129  -1.4708   0.0085
 MEB  C3    C  CH3   0  -0.709   1.3138   0.6389   0.1032
 MEB  C1'   C  CH3   0  -0.709  -1.2154   0.6825  -0.0754
 MEB  H2    H  H     0   0.226  -0.9162  -2.0236  -0.0603
 MEB  H21   H  H     0   0.226   0.9229  -2.0548   0.0743
 MEB  H3    H  HCH3  0   0.235   1.4279   1.2992  -0.7605
 MEB  H31   H  HCH3  0   0.235   1.3131   1.2825   0.9865
 MEB  H32   H  HCH3  0   0.238   2.1880  -0.0092   0.1547
 MEB  H1'1  H  HCH3  0   0.235  -1.3069   1.3417   0.7917
 MEB  H1'2  H  HCH3  0   0.235  -1.1926   1.3299  -0.9555
 MEB  H1'3  H  HCH3  0   0.238  -2.1113   0.0648  -0.1297

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
 MEB  C1   C2    double  1.332  0.020  1.332
 MEB  C1   C3    single  1.499  0.020  1.499
 MEB  C1   C1'   single  1.499  0.020  1.499
 MEB  C2   H2    single  0.930  0.020  1.080
 MEB  C2   H21   single  0.930  0.020  1.080
 MEB  C3   H3    single  0.970  0.020  1.090
 MEB  C3   H31   single  0.970  0.020  1.090
 MEB  C3   H32   single  0.970  0.020  1.090
 MEB  C1'  H1'1  single  0.970  0.020  1.090
 MEB  C1'  H1'2  single  0.970  0.020  1.090
 MEB  C1'  H1'3  single  0.970  0.020  1.090

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
 MEB  C1'   C1   C3    115.50  3.000
 MEB  C1'   C1   C2    122.25  3.000
 MEB  C3    C1   C2    122.25  3.000
 MEB  H21   C2   H2    116.70  3.000
 MEB  H21   C2   C1    121.64  3.000
 MEB  H2    C2   C1    121.66  3.000
 MEB  H32   C3   H31   108.22  3.000
 MEB  H32   C3   H3    108.23  3.000
 MEB  H31   C3   H3    106.44  3.000
 MEB  H32   C3   C1    112.23  3.000
 MEB  H31   C3   C1    110.75  3.000
 MEB  H3    C3   C1    110.76  3.000
 MEB  H1'3  C1'  H1'2  108.24  3.000
 MEB  H1'3  C1'  H1'1  108.22  3.000
 MEB  H1'2  C1'  H1'1  106.46  3.000
 MEB  H1'3  C1'  C1    112.23  3.000
 MEB  H1'2  C1'  C1    110.74  3.000
 MEB  H1'1  C1'  C1    110.74  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
 MEB  Var_01  H2    C2   C1  C3  -179.85   0.0  2
 MEB  Var_02  H3    C3   C1  C2   121.62  30.0  3
 MEB  Var_03  H1'1  C1'  C1  C2   121.61  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
 MEB  plan-1  C1   0.020
 MEB  plan-1  C2   0.020
 MEB  plan-1  C3   0.020
 MEB  plan-1  C1'  0.020
 MEB  plan-1  H2   0.020
 MEB  plan-1  H21  0.020

