# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 22:32:20 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: methyl hydrogen (S)-acetylphosphonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[P@](O)(=O)C(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
 ALU  ALU  'methyl hydrogen (S)-acetylphosphonate'  ligand  14  8  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ALU
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
 ALU  O3    O  O2     0  -0.615  -1.2226  -0.8359   0.0707
 ALU  C5    C  CH3    0  -0.404  -2.6140  -0.6151  -0.0796
 ALU  C3    C  CH3    0  -0.780   2.6041   0.4474  -0.0908
 ALU  C2    C  C      0   0.121   1.3955  -0.4339   0.0666
 ALU  O5    O  O      0  -0.403   1.4814  -1.6229   0.2812
 ALU  O2    O  O      0  -0.788  -0.3112   1.0060  -1.4909
 ALU  O1    O  OP    -1  -0.786  -0.3650   1.3729   1.0904
 ALU  P1    P  P      0   1.216  -0.2293   0.4579  -0.0942
 ALU  H5C1  H  HCH3   0   0.211  -2.9872   0.1428   0.6145
 ALU  H5C2  H  HCH3   0   0.213  -2.8706  -0.3047  -1.0955
 ALU  H5C3  H  HCH3   0   0.232  -3.1272  -1.5519   0.1337
 ALU  H3C1  H  HCH3   0   0.263   2.5839   0.9299  -1.0698
 ALU  H3C2  H  HCH3   0   0.262   2.5764   1.2488   0.6501
 ALU  H3C3  H  HCH3   0   0.257   3.5307  -0.1144   0.0171

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
 ALU  O3  C5    single  1.417  0.020  1.417
 ALU  O3  P1    single  1.639  0.020  1.639
 ALU  C3  C2    single  1.504  0.020  1.504
 ALU  C2  O5    double  1.211  0.020  1.211
 ALU  C2  P1    single  1.861  0.020  1.861
 ALU  O1  P1    deloc   1.503  0.020  1.503
 ALU  O2  P1    deloc   1.503  0.020  1.503
 ALU  C5  H5C1  single  0.970  0.020  1.090
 ALU  C5  H5C2  single  0.970  0.020  1.090
 ALU  C5  H5C3  single  0.970  0.020  1.090
 ALU  C3  H3C1  single  0.970  0.020  1.090
 ALU  C3  H3C2  single  0.970  0.020  1.090
 ALU  C3  H3C3  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
 ALU  P1    O3  C5    117.47  3.000
 ALU  H5C3  C5  H5C2  108.40  3.000
 ALU  H5C3  C5  H5C1  108.12  3.000
 ALU  H5C2  C5  H5C1  108.25  3.000
 ALU  H5C3  C5  O3    107.94  3.000
 ALU  H5C2  C5  O3    111.93  3.000
 ALU  H5C1  C5  O3    112.08  3.000
 ALU  H3C3  C3  H3C2  109.45  3.000
 ALU  H3C3  C3  H3C1  109.43  3.000
 ALU  H3C2  C3  H3C1  106.49  3.000
 ALU  H3C3  C3  C2    111.78  3.000
 ALU  H3C2  C3  C2    109.80  3.000
 ALU  H3C1  C3  C2    109.75  3.000
 ALU  P1    C2  O5    123.21  3.000
 ALU  P1    C2  C3    114.32  3.000
 ALU  O5    C2  C3    122.47  3.000
 ALU  O1    P1  O2    120.38  3.000
 ALU  O2    P1  C2    107.62  3.000
 ALU  O1    P1  C2    107.61  3.000
 ALU  O2    P1  O3    110.38  3.000
 ALU  O1    P1  O3    110.27  3.000
 ALU  C2    P1  O3     98.17  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
 ALU  Var_01  C3    C2  P1  O3   177.69  30.0  1
 ALU  Var_02  C2    P1  O3  C5  -175.92  30.0  3
 ALU  Var_03  H3C1  C3  C2  O5   121.31  30.0  3
 ALU  Var_04  H5C1  C5  O3  P1   -56.83  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
 ALU  plan-1  C3  0.020
 ALU  plan-1  C2  0.020
 ALU  plan-1  O5  0.020
 ALU  plan-1  P1  0.020

