# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 18 20:19:01 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: (~{E})-4-chloranyl-3-methyl-but-3-enal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(/CC=O)=C\Cl
#
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
 O4Q  O4Q  (~{E})-4-chloranyl-3-methyl-but-3-enal  ligand  14  7  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_O4Q
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
 O4Q  C24   C   C1    0   0.187  -2.3515  -0.3281   0.2578
 O4Q  C26   C   C     0   0.156   0.0045   0.1651  -0.3413
 O4Q  C28   C   C1    0  -0.366   0.9884  -0.7263  -0.2944
 O4Q  C25   C   CH2   0  -0.614  -1.3396  -0.2779  -0.8570
 O4Q  C27   C   CH3   0  -0.705   0.0966   1.5904   0.0960
 O4Q  O30   O   O     0  -0.368  -3.4355   0.1948   0.2284
 O4Q  CL1   CL  CL    0  -0.118   2.5829  -0.3806   0.2891
 O4Q  H1    H   H     0   0.198  -2.0215  -0.9122   1.1362
 O4Q  H281  H   H     0   0.303   0.8725  -1.7494  -0.6258
 O4Q  H251  H   HCH2  0   0.293  -1.2773  -1.2915  -1.2684
 O4Q  H252  H   HCH2  0   0.275  -1.6944   0.3867  -1.6476
 O4Q  H272  H   HCH3  0   0.255  -0.2391   2.2514  -0.7054
 O4Q  H271  H   HCH3  0   0.254  -0.5616   1.7770   0.9487
 O4Q  H273  H   HCH3  0   0.252   1.1036   1.8823   0.3824

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
 O4Q  C25  C26   single  1.506  0.020  1.506
 O4Q  C25  C24   single  1.506  0.020  1.506
 O4Q  C26  C28   double  1.329  0.020  1.329
 O4Q  C26  C27   single  1.494  0.020  1.494
 O4Q  C24  O30   double  1.204  0.020  1.204
 O4Q  C28  CL1   single  1.733  0.020  1.733
 O4Q  C24  H1    single  0.930  0.020  1.080
 O4Q  C28  H281  single  0.930  0.020  1.080
 O4Q  C25  H251  single  0.970  0.020  1.090
 O4Q  C25  H252  single  0.970  0.020  1.090
 O4Q  C27  H272  single  0.970  0.020  1.090
 O4Q  C27  H271  single  0.970  0.020  1.090
 O4Q  C27  H273  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
 O4Q  H1    C24  O30   121.19  3.000
 O4Q  H1    C24  C25   113.90  3.000
 O4Q  O30   C24  C25   124.91  3.000
 O4Q  C27   C26  C25   115.84  3.000
 O4Q  C27   C26  C28   125.75  3.000
 O4Q  C25   C26  C28   118.40  3.000
 O4Q  H281  C28  CL1   112.99  3.000
 O4Q  H281  C28  C26   122.98  3.000
 O4Q  CL1   C28  C26   124.03  3.000
 O4Q  H252  C25  H251  108.04  3.000
 O4Q  H252  C25  C26   111.02  3.000
 O4Q  H251  C25  C26   110.48  3.000
 O4Q  H252  C25  C24   109.74  3.000
 O4Q  H251  C25  C24   106.57  3.000
 O4Q  C26   C25  C24   110.85  3.000
 O4Q  H273  C27  H271  107.85  3.000
 O4Q  H273  C27  H272  108.41  3.000
 O4Q  H271  C27  H272  106.50  3.000
 O4Q  H273  C27  C26   112.99  3.000
 O4Q  H271  C27  C26   110.74  3.000
 O4Q  H272  C27  C26   110.11  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
 O4Q  Var_01  CL1   C28  C26  C25  -179.23   0.0  2
 O4Q  Var_02  C28   C26  C25  C24   109.89  30.0  3
 O4Q  Var_03  O30   C24  C25  C26   128.82  30.0  3
 O4Q  Var_04  H272  C27  C26  C28   127.04  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
 O4Q  plan-1  C26   0.020
 O4Q  plan-1  C28   0.020
 O4Q  plan-1  C25   0.020
 O4Q  plan-1  C27   0.020
 O4Q  plan-1  CL1   0.020
 O4Q  plan-1  H281  0.020
 O4Q  plan-2  C24   0.020
 O4Q  plan-2  C25   0.020
 O4Q  plan-2  O30   0.020
 O4Q  plan-2  H1    0.020

