# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 23:57:43 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: ethoxy-~{N},~{N}-dimethyl-phosphonamidic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCO[P](O)(=O)N(C)C
#
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
 ELT  ELT  'ethoxy-~{N},~{N}-dimethyl-phosphonamidic acid'  ligand  21  9  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ELT
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
 ELT  P01  P  P     0   1.436  -0.3330  -0.7680   0.2319
 ELT  O02  O  O     0  -0.716  -0.6062  -1.8559  -0.7323
 ELT  N03  N  NT    0  -0.588  -1.0519   0.6672  -0.1743
 ELT  C04  C  CH3   0  -0.514  -2.2908   0.6636  -0.9338
 ELT  C05  C  CH3   0  -0.540  -0.8842   1.8343   0.6748
 ELT  O06  O  O2    0  -0.596   1.2046  -0.3927   0.4779
 ELT  C07  C  CH2   0  -0.177   2.0173   0.0743  -0.6123
 ELT  C08  C  CH3   0  -0.683   3.1896   0.8389  -0.0485
 ELT  O1   O  OH1   0  -0.745  -0.7585  -1.2237   1.7118
 ELT  H1   H  HCH3  0   0.225  -3.1739   0.6531  -0.2877
 ELT  H2   H  HCH3  0   0.240  -2.3341   1.5628  -1.5500
 ELT  H3   H  HCH3  0   0.252  -2.3341  -0.1992  -1.5926
 ELT  H4   H  HCH3  0   0.250   0.0873   1.8319   1.1661
 ELT  H5   H  HCH3  0   0.251  -0.9367   2.7368   0.0648
 ELT  H6   H  HCH3  0   0.236  -1.6596   1.9017   1.4447
 ELT  H7   H  HCH2  0   0.240   2.3589  -0.7861  -1.1914
 ELT  H8   H  HCH2  0   0.230   1.4289   0.7135  -1.2755
 ELT  H9   H  HCH3  0   0.233   2.8624   1.7139   0.5136
 ELT  H10  H  HCH3  0   0.237   3.7993   0.2134   0.6035
 ELT  H11  H  HCH3  0   0.238   3.8211   1.1835  -0.8673
 ELT  H12  H  HOH1  0   0.490  -0.6543  -0.5691   2.4139

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
 ELT  O02  P01  double  1.479  0.020  1.479
 ELT  C07  C08  single  1.509  0.020  1.509
 ELT  C07  O06  single  1.438  0.020  1.438
 ELT  O06  P01  single  1.602  0.020  1.602
 ELT  P01  N03  single  1.656  0.020  1.656
 ELT  C04  N03  single  1.453  0.020  1.453
 ELT  N03  C05  single  1.453  0.020  1.453
 ELT  P01  O1   single  1.606  0.020  1.606
 ELT  C04  H1   single  0.970  0.020  1.090
 ELT  C04  H2   single  0.970  0.020  1.090
 ELT  C04  H3   single  0.970  0.020  1.090
 ELT  C05  H4   single  0.970  0.020  1.090
 ELT  C05  H5   single  0.970  0.020  1.090
 ELT  C05  H6   single  0.970  0.020  1.090
 ELT  C07  H7   single  0.970  0.020  1.090
 ELT  C07  H8   single  0.970  0.020  1.090
 ELT  C08  H9   single  0.970  0.020  1.090
 ELT  C08  H10  single  0.970  0.020  1.090
 ELT  C08  H11  single  0.970  0.020  1.090
 ELT  O1   H12  single  0.850  0.020  0.980

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
 ELT  O1   P01  O06  100.33  3.000
 ELT  O1   P01  N03  110.92  3.000
 ELT  O06  P01  N03  104.56  3.000
 ELT  O1   P01  O02  110.06  3.000
 ELT  N03  P01  O02  113.42  3.000
 ELT  O06  P01  O02  116.73  3.000
 ELT  C05  N03  C04  113.94  3.000
 ELT  C05  N03  P01  120.19  3.000
 ELT  C04  N03  P01  119.75  3.000
 ELT  H3   C04  H2   108.09  3.000
 ELT  H3   C04  H1   108.56  3.000
 ELT  H2   C04  H1   108.02  3.000
 ELT  H3   C04  N03  110.66  3.000
 ELT  H2   C04  N03  109.09  3.000
 ELT  H1   C04  N03  112.30  3.000
 ELT  H6   C05  H5   107.96  3.000
 ELT  H6   C05  H4   108.35  3.000
 ELT  H5   C05  H4   107.29  3.000
 ELT  H6   C05  N03  112.25  3.000
 ELT  H5   C05  N03  109.41  3.000
 ELT  H4   C05  N03  111.40  3.000
 ELT  C07  O06  P01  120.15  3.000
 ELT  H8   C07  H7   107.90  3.000
 ELT  H8   C07  C08  110.41  3.000
 ELT  H7   C07  C08  110.76  3.000
 ELT  H8   C07  O06  110.22  3.000
 ELT  H7   C07  O06  108.85  3.000
 ELT  C08  C07  O06  108.69  3.000
 ELT  H11  C08  H10  107.86  3.000
 ELT  H11  C08  H9   107.90  3.000
 ELT  H10  C08  H9   108.66  3.000
 ELT  H11  C08  C07  109.24  3.000
 ELT  H10  C08  C07  111.55  3.000
 ELT  H9   C08  C07  111.48  3.000
 ELT  H12  O1   P01  116.69  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
 ELT  Var_01  C08  C07  O06  P01  158.28  30.0  1
 ELT  Var_02  C04  N03  P01  O02   28.94  30.0  3
 ELT  Var_03  H1   C04  N03  P01   90.63  30.0  3
 ELT  Var_04  H4   C05  N03  P01   31.86  30.0  3
 ELT  Var_05  H9   C08  C07  O06  -61.75  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 ELT  chir_01  P01  O06  N03  O1  both

