# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 20:02:41 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: pentane-2,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)CC(C)=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
 P2D  P2D  'pentane-2,4-dione        '  ligand  15  7  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_P2D
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
 P2D  C1  C  CH3   0  -0.735   2.4747  -0.8338   0.2148
 P2D  C2  C  C     0   0.380   1.3116   0.0368  -0.1812
 P2D  C3  C  CH2   0  -0.686  -0.0064  -0.6946  -0.2795
 P2D  C4  C  C     0   0.440  -1.2967   0.0855  -0.1523
 P2D  C5  C  CH3   0  -0.804  -2.4819  -0.7652   0.2175
 P2D  O2  O  O     0  -0.395   1.4400   1.2171  -0.4015
 P2D  O4  O  O     0  -0.412  -1.3857   1.2734  -0.3421
 P2D  H1  H  HCH3  0   0.239   2.3727  -1.8499  -0.1649
 P2D  H2  H  HCH3  0   0.284   3.4177  -0.4086  -0.1239
 P2D  H3  H  HCH3  0   0.276   2.4962  -0.8990   1.3059
 P2D  H4  H  HCH2  0   0.288  -0.0285  -1.1724  -1.2700
 P2D  H5  H  HCH2  0   0.309  -0.0140  -1.5371   0.4165
 P2D  H6  H  HCH3  0   0.250  -2.4504  -0.9442   1.2956
 P2D  H7  H  HCH3  0   0.305  -3.4207  -0.2740  -0.0306
 P2D  H8  H  HCH3  0   0.259  -2.4377  -1.7438  -0.2622

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
 P2D  O4  C4  double  1.206  0.020  1.206
 P2D  O2  C2  double  1.208  0.020  1.208
 P2D  C4  C3  single  1.513  0.020  1.513
 P2D  C4  C5  single  1.505  0.020  1.505
 P2D  C2  C1  single  1.506  0.020  1.506
 P2D  C2  C3  single  1.511  0.020  1.511
 P2D  C1  H1  single  0.970  0.020  1.090
 P2D  C1  H2  single  0.970  0.020  1.090
 P2D  C1  H3  single  0.970  0.020  1.090
 P2D  C3  H4  single  0.970  0.020  1.090
 P2D  C3  H5  single  0.970  0.020  1.090
 P2D  C5  H6  single  0.970  0.020  1.090
 P2D  C5  H7  single  0.970  0.020  1.090
 P2D  C5  H8  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
 P2D  H3  C1  H2  108.48  3.000
 P2D  H3  C1  H1  107.10  3.000
 P2D  H2  C1  H1  109.69  3.000
 P2D  H3  C1  C2  108.19  3.000
 P2D  H2  C1  C2  111.19  3.000
 P2D  H1  C1  C2  112.03  3.000
 P2D  O2  C2  C3  123.65  3.000
 P2D  C3  C2  C1  114.28  3.000
 P2D  O2  C2  C1  122.07  3.000
 P2D  H5  C3  H4  103.80  3.000
 P2D  H5  C3  C4  109.76  3.000
 P2D  H4  C3  C4  106.41  3.000
 P2D  H5  C3  C2  109.75  3.000
 P2D  H4  C3  C2  106.64  3.000
 P2D  C4  C3  C2  119.27  3.000
 P2D  O4  C4  C5  122.50  3.000
 P2D  C5  C4  C3  113.62  3.000
 P2D  O4  C4  C3  123.88  3.000
 P2D  H8  C5  H7  109.86  3.000
 P2D  H8  C5  H6  106.59  3.000
 P2D  H7  C5  H6  108.88  3.000
 P2D  H8  C5  C4  111.55  3.000
 P2D  H7  C5  C4  111.60  3.000
 P2D  H6  C5  C4  108.19  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
 P2D  Var_01  C4  C3  C2  C1  157.30  30.0  3
 P2D  Var_02  O4  C4  C3  C2   21.31  30.0  1
 P2D  Var_03  H6  C5  C4  C3   80.00  30.0  3
 P2D  Var_04  H1  C1  C2  C3   32.81  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
 P2D  plan-1  C1  0.020
 P2D  plan-1  C2  0.020
 P2D  plan-1  C3  0.020
 P2D  plan-1  O2  0.020
 P2D  plan-2  C3  0.020
 P2D  plan-2  C4  0.020
 P2D  plan-2  C5  0.020
 P2D  plan-2  O4  0.020

