# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 12:21:07 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: 2-methylbuta-1,3-diene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=C)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
 61G  61G  '2-methylbuta-1,3-diene   '  ligand  13  5  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_61G
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
 61G  CAC  C  CH3   0  -0.737   0.6911   1.4026   0.0193
 61G  CAE  C  C     0   0.139   0.5385  -0.0891   0.0283
 61G  CAB  C  C2    0  -0.585   1.5948  -0.9095   0.0402
 61G  CAD  C  C1    0  -0.218  -0.8121  -0.6549   0.0236
 61G  CAA  C  C2    0  -0.542  -1.9452   0.0479   0.0121
 61G  H1   H  HCH3  0   0.247   1.7405   1.6933   0.0290
 61G  H2   H  HCH3  0   0.241   0.2271   1.8423  -0.8662
 61G  H3   H  HCH3  0   0.241   0.2074   1.8557   0.8873
 61G  H5   H  H     0   0.242   1.4734  -1.9858   0.0465
 61G  H6   H  H     0   0.240   2.6100  -0.5345   0.0442
 61G  H8   H  H     0   0.244  -0.8698  -1.7394   0.0298
 61G  H10  H  H     0   0.242  -1.9593   1.1304   0.0053
 61G  H11  H  H     0   0.246  -2.9071  -0.4468   0.0092

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
 61G  CAA  CAD  double  1.333  0.020  1.333
 61G  CAC  CAE  single  1.500  0.020  1.500
 61G  CAD  CAE  single  1.464  0.020  1.464
 61G  CAE  CAB  double  1.338  0.020  1.338
 61G  CAC  H1   single  0.970  0.020  1.090
 61G  CAC  H2   single  0.970  0.020  1.090
 61G  CAC  H3   single  0.970  0.020  1.090
 61G  CAB  H5   single  0.930  0.020  1.080
 61G  CAB  H6   single  0.930  0.020  1.080
 61G  CAD  H8   single  0.930  0.020  1.080
 61G  CAA  H10  single  0.930  0.020  1.080
 61G  CAA  H11  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
 61G  H3   CAC  H2   106.81  3.000
 61G  H3   CAC  H1   108.00  3.000
 61G  H2   CAC  H1   108.01  3.000
 61G  H3   CAC  CAE  111.28  3.000
 61G  H2   CAC  CAE  111.23  3.000
 61G  H1   CAC  CAE  111.32  3.000
 61G  CAD  CAE  CAB  119.44  3.000
 61G  CAB  CAE  CAC  121.99  3.000
 61G  CAD  CAE  CAC  118.57  3.000
 61G  H6   CAB  H5   116.71  3.000
 61G  H6   CAB  CAE  121.89  3.000
 61G  H5   CAB  CAE  121.40  3.000
 61G  H8   CAD  CAA  118.77  3.000
 61G  H8   CAD  CAE  115.77  3.000
 61G  CAA  CAD  CAE  125.46  3.000
 61G  H11  CAA  H10  116.47  3.000
 61G  H11  CAA  CAD  120.97  3.000
 61G  H10  CAA  CAD  122.55  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
 61G  Var_01  CAA  CAD  CAE  CAC    -0.02  30.0  2
 61G  Var_02  H5   CAB  CAE  CAC  -179.99   0.0  2
 61G  Var_03  H10  CAA  CAD  CAE    -0.01   0.0  2
 61G  Var_04  H1   CAC  CAE  CAB    -0.29  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
 61G  plan-1  CAE  0.020
 61G  plan-1  CAD  0.020
 61G  plan-1  CAA  0.020
 61G  plan-1  H8   0.020
 61G  plan-1  H10  0.020
 61G  plan-1  H11  0.020
 61G  plan-2  CAC  0.020
 61G  plan-2  CAE  0.020
 61G  plan-2  CAB  0.020
 61G  plan-2  CAD  0.020
 61G  plan-2  H5   0.020
 61G  plan-2  H6   0.020

