# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 01:34:30 2020
#   Inital geometry file: a 31 line input string
#   Ligand name: propanedial
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=CCC=O
#
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
 MDD  MDD  'propanedial              '  ligand  9  5  .  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_MDD
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
 MDD  OA4   O  O     0  -0.357  -0.2494   0.0523  -2.2609
 MDD  CA5   C  C1    0   0.187  -0.2263  -0.4217  -1.1568
 MDD  CA6   C  CH2   0  -0.659   0.6540   0.0789  -0.0367
 MDD  CA7   C  C1    0   0.163  -0.1833   0.4087   1.1749
 MDD  OA8   O  O     0  -0.363  -0.6701  -0.4284   1.8897
 MDD  HA5   H  H     0   0.209  -0.8561  -1.2857  -0.8870
 MDD  HA61  H  HCH2  0   0.313   1.3282  -0.7449   0.2198
 MDD  HA62  H  HCH2  0   0.285   1.2334   0.9416  -0.3603
 MDD  HA7   H  H     0   0.222  -0.3484   1.4832   1.3515

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
 MDD  OA4  CA5   double  1.202  0.020  1.202
 MDD  CA5  CA6   single  1.510  0.020  1.510
 MDD  CA5  HA5   single  0.930  0.020  1.080
 MDD  CA6  CA7   single  1.509  0.020  1.509
 MDD  CA6  HA61  single  0.970  0.020  1.090
 MDD  CA6  HA62  single  0.970  0.020  1.090
 MDD  CA7  OA8   double  1.204  0.020  1.204
 MDD  CA7  HA7   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
 MDD  HA5   CA5  CA6   114.28  3.000
 MDD  HA5   CA5  OA4   121.52  3.000
 MDD  CA6   CA5  OA4   124.19  3.000
 MDD  HA62  CA6  HA61  109.76  3.000
 MDD  HA62  CA6  CA7   111.15  3.000
 MDD  HA61  CA6  CA7   108.54  3.000
 MDD  HA62  CA6  CA5   110.65  3.000
 MDD  HA61  CA6  CA5   106.46  3.000
 MDD  CA7   CA6  CA5   110.15  3.000
 MDD  HA7   CA7  OA8   121.51  3.000
 MDD  HA7   CA7  CA6   115.16  3.000
 MDD  OA8   CA7  CA6   123.31  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
 MDD  Var_01  CA7  CA6  CA5  OA4  125.15  30.0  3
 MDD  Var_02  OA8  CA7  CA6  CA5   74.09  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
 MDD  plan-1  OA4  0.020
 MDD  plan-1  CA5  0.020
 MDD  plan-1  CA6  0.020
 MDD  plan-1  HA5  0.020
 MDD  plan-2  CA6  0.020
 MDD  plan-2  CA7  0.020
 MDD  plan-2  OA8  0.020
 MDD  plan-2  HA7  0.020

