# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 00:10:28 2020
#   Inital geometry file: a 24 line input string
#   Ligand name: acetaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC=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
 MCB  MCB  'acetaldehyde             '  ligand  7  3  .  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_MCB
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
 MCB  CA    C  CH3   0  -0.763   1.2308  -0.1917  -0.0037
 MCB  C     C  C1    0   0.176  -0.1359   0.4021   0.0452
 MCB  O     O  O     0  -0.386  -1.1144  -0.0619  -0.4875
 MCB  HA1   H  HCH3  0   0.252   1.2647  -1.1036  -0.5958
 MCB  HA2   H  HCH3  0   0.267   1.9277   0.5432  -0.4127
 MCB  HA1A  H  HCH3  0   0.267   1.5689  -0.3983   1.0142
 MCB  H     H  H     0   0.186  -0.2050   1.3381   0.6272

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
 MCB  CA  C     single  1.491  0.020  1.491
 MCB  CA  HA1   single  0.970  0.020  1.090
 MCB  CA  HA2   single  0.970  0.020  1.090
 MCB  CA  HA1A  single  0.970  0.020  1.090
 MCB  C   O     double  1.207  0.020  1.207
 MCB  C   H     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
 MCB  HA1A  CA  HA2  106.18  3.000
 MCB  HA1A  CA  HA1  109.82  3.000
 MCB  HA2   CA  HA1  109.90  3.000
 MCB  HA1A  CA  C    109.18  3.000
 MCB  HA2   CA  C    109.22  3.000
 MCB  HA1   CA  C    112.35  3.000
 MCB  H     C   O    120.52  3.000
 MCB  H     C   CA   114.34  3.000
 MCB  O     C   CA   125.14  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
 MCB  Var_01  HA1  CA  C  O  0.84  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
 MCB  plan-1  CA  0.020
 MCB  plan-1  C   0.020
 MCB  plan-1  O   0.020
 MCB  plan-1  H   0.020

