# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 07:16:39 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: methyl hydrogen (R)-hexylphosphonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCC[P@](O)(=O)OC
#
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
 MHH  MHH  'methyl hydrogen (R)-hexylphosphonate'  ligand  27  11  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MHH
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
 MHH  C1   C  CH2    0  -0.717   0.4121  -0.6596   0.1204
 MHH  C2   C  CH2    0  -0.423  -0.8346   0.1977  -0.0836
 MHH  C3   C  CH2    0  -0.402  -2.1291  -0.5790   0.1219
 MHH  C7   C  CH3    0  -0.398   4.3976  -0.6229  -0.0021
 MHH  P    P  P      0   1.274   1.9393   0.2959  -0.1664
 MHH  O1   O  O2     0  -0.628   3.0273  -0.9074   0.1866
 MHH  O2   O  OP    -1  -0.816   2.0692   1.3911   0.8626
 MHH  C4   C  CH2    0  -0.406  -3.3771   0.2710  -0.0777
 MHH  C5   C  CH2    0  -0.418  -4.6739  -0.5050   0.1165
 MHH  C6   C  CH3    0  -0.662  -5.9140   0.3526  -0.0940
 MHH  O3   O  O      0  -0.819   2.0662   0.6563  -1.6256
 MHH  H1   H  HCH2   0   0.232   0.4166  -1.0674   1.1356
 MHH  H1A  H  HCH2   0   0.231   0.3876  -1.5147  -0.5618
 MHH  H2   H  HCH2   0   0.213  -0.8080   1.0476   0.6053
 MHH  H2A  H  HCH2   0   0.212  -0.8242   0.6222  -1.0923
 MHH  H3   H  HCH2   0   0.205  -2.1531  -1.4283  -0.5699
 MHH  H3A  H  HCH2   0   0.206  -2.1376  -1.0091   1.1296
 MHH  H7   H  HCH3   0   0.203   4.7285   0.2330   0.5941
 MHH  H7A  H  HCH3   0   0.224   4.9733  -1.4940   0.3119
 MHH  H7B  H  HCH3   0   0.205   4.6347  -0.4165  -1.0497
 MHH  H4   H  HCH2   0   0.205  -3.3560   1.1181   0.6173
 MHH  H4A  H  HCH2   0   0.205  -3.3635   0.7060  -1.0835
 MHH  H5   H  HCH2   0   0.209  -4.6948  -1.3529  -0.5753
 MHH  H5A  H  HCH2   0   0.209  -4.6906  -0.9356   1.1226
 MHH  H6   H  HCH3   0   0.215  -5.9434   1.1859   0.6107
 MHH  H6A  H  HCH3   0   0.215  -5.9338   0.7750  -1.1006
 MHH  H6B  H  HCH3   0   0.225  -6.8300  -0.2244   0.0387

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
 MHH  C1  C2   single  1.527  0.020  1.527
 MHH  P   C1   single  1.824  0.020  1.824
 MHH  C1  H1   single  0.970  0.020  1.090
 MHH  C1  H1A  single  0.970  0.020  1.090
 MHH  C2  C3   single  1.524  0.020  1.524
 MHH  C2  H2   single  0.970  0.020  1.090
 MHH  C2  H2A  single  0.970  0.020  1.090
 MHH  C3  C4   single  1.523  0.020  1.523
 MHH  C3  H3   single  0.970  0.020  1.090
 MHH  C3  H3A  single  0.970  0.020  1.090
 MHH  C7  O1   single  1.412  0.020  1.412
 MHH  C7  H7   single  0.970  0.020  1.090
 MHH  C7  H7A  single  0.970  0.020  1.090
 MHH  C7  H7B  single  0.970  0.020  1.090
 MHH  O3  P    deloc   1.508  0.020  1.508
 MHH  P   O2   deloc   1.508  0.020  1.508
 MHH  P   O1   single  1.660  0.020  1.660
 MHH  C4  C5   single  1.524  0.020  1.524
 MHH  C4  H4   single  0.970  0.020  1.090
 MHH  C4  H4A  single  0.970  0.020  1.090
 MHH  C5  C6   single  1.522  0.020  1.522
 MHH  C5  H5   single  0.970  0.020  1.090
 MHH  C5  H5A  single  0.970  0.020  1.090
 MHH  C6  H6   single  0.970  0.020  1.090
 MHH  C6  H6A  single  0.970  0.020  1.090
 MHH  C6  H6B  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
 MHH  H1A  C1  H1   106.70  3.000
 MHH  H1A  C1  P    109.27  3.000
 MHH  H1   C1  P    109.73  3.000
 MHH  H1A  C1  C2   109.71  3.000
 MHH  H1   C1  C2   109.68  3.000
 MHH  P    C1  C2   111.63  3.000
 MHH  H2A  C2  H2   106.18  3.000
 MHH  H2A  C2  C3   109.28  3.000
 MHH  H2   C2  C3   109.36  3.000
 MHH  H2A  C2  C1   109.46  3.000
 MHH  H2   C2  C1   109.40  3.000
 MHH  C3   C2  C1   112.93  3.000
 MHH  H3A  C3  H3   106.04  3.000
 MHH  H3A  C3  C4   109.46  3.000
 MHH  H3   C3  C4   109.38  3.000
 MHH  H3A  C3  C2   109.32  3.000
 MHH  H3   C3  C2   109.18  3.000
 MHH  C4   C3  C2   113.21  3.000
 MHH  H7B  C7  H7A  108.19  3.000
 MHH  H7B  C7  H7   107.98  3.000
 MHH  H7A  C7  H7   107.95  3.000
 MHH  H7B  C7  O1   112.11  3.000
 MHH  H7A  C7  O1   108.23  3.000
 MHH  H7   C7  O1   112.22  3.000
 MHH  O3   P   O2   118.63  3.000
 MHH  O2   P   O1   108.95  3.000
 MHH  O3   P   O1   108.89  3.000
 MHH  O1   P   C1    97.79  3.000
 MHH  O2   P   C1   110.19  3.000
 MHH  O3   P   C1   110.34  3.000
 MHH  P    O1  C7   117.48  3.000
 MHH  H4A  C4  H4   105.96  3.000
 MHH  H4A  C4  C5   109.25  3.000
 MHH  H4   C4  C5   109.22  3.000
 MHH  H4A  C4  C3   109.37  3.000
 MHH  H4   C4  C3   109.42  3.000
 MHH  C5   C4  C3   113.36  3.000
 MHH  H5A  C5  H5   106.01  3.000
 MHH  H5A  C5  C6   109.65  3.000
 MHH  H5   C5  C6   109.48  3.000
 MHH  H5A  C5  C4   109.30  3.000
 MHH  H5   C5  C4   109.28  3.000
 MHH  C6   C5  C4   112.88  3.000
 MHH  H6B  C6  H6A  107.56  3.000
 MHH  H6B  C6  H6   107.61  3.000
 MHH  H6A  C6  H6   107.42  3.000
 MHH  H6B  C6  C5   111.67  3.000
 MHH  H6A  C6  C5   111.11  3.000
 MHH  H6   C6  C5   111.27  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
 MHH  Var_01  C4  C3  C2  C1   179.90  30.0  3
 MHH  Var_02  O3  P   C1  C2   -68.26  30.0  1
 MHH  Var_03  C5  C4  C3  C2   179.55  30.0  3
 MHH  Var_04  P   C1  C2  C3   178.87  30.0  1
 MHH  Var_05  C6  C5  C4  C3  -179.64  30.0  3
 MHH  Var_06  H7  C7  O1  P     58.64  30.0  3
 MHH  Var_07  H6  C6  C5  C4   -60.37  30.0  3

