# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 16:58:37 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  20  9  .  2021-08-08  2021-08-08  
;
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   1.344  -0.3292  -0.7506   0.4307
 ELT  O02  O  O      0  -0.814  -0.4789  -1.7801  -0.6533
 ELT  N03  N  NT     0  -0.591  -1.0278   0.7013  -0.1248
 ELT  C04  C  CH3    0  -0.505  -2.1477   0.6418  -1.0360
 ELT  C05  C  CH3    0  -0.508  -1.1225   1.7847   0.8272
 ELT  O06  O  O2     0  -0.624   1.2516  -0.3043   0.5665
 ELT  C07  C  CH2    0  -0.148   1.9857  -0.0053  -0.6063
 ELT  C08  C  CH3    0  -0.685   3.2546   0.7268  -0.2252
 ELT  O1   O  OP    -1  -0.807  -0.7362  -1.0589   1.8440
 ELT  H1   H  HCH3   0   0.191  -3.1079   0.4413  -0.5412
 ELT  H2   H  HCH3   0   0.214  -2.2499   1.5973  -1.5582
 ELT  H3   H  HCH3   0   0.234  -1.9884  -0.1317  -1.7827
 ELT  H4   H  HCH3   0   0.228  -0.2179   1.8481   1.4304
 ELT  H5   H  HCH3   0   0.216  -1.2263   2.7364   0.2996
 ELT  H6   H  HCH3   0   0.197  -1.9766   1.6919   1.5103
 ELT  H7   H  HCH2   0   0.197   2.2356  -0.9255  -1.1458
 ELT  H8   H  HCH2   0   0.195   1.3926   0.6158  -1.2864
 ELT  H9   H  HCH3   0   0.223   3.0320   1.6686   0.2781
 ELT  H10  H  HCH3   0   0.223   3.8813   0.1254   0.4351
 ELT  H11  H  HCH3   0   0.223   3.8370   0.9540  -1.1188

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  deloc   1.502  0.020  1.502
 ELT  C07  C08  single  1.514  0.020  1.514
 ELT  C07  O06  single  1.416  0.020  1.416
 ELT  O06  P01  single  1.648  0.020  1.648
 ELT  P01  N03  single  1.704  0.020  1.704
 ELT  C04  N03  single  1.445  0.020  1.445
 ELT  N03  C05  single  1.445  0.020  1.445
 ELT  P01  O1   deloc   1.503  0.020  1.503
 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

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  103.76  3.000
 ELT  O1   P01  N03  111.73  3.000
 ELT  O06  P01  N03  100.91  3.000
 ELT  O1   P01  O02  120.73  3.000
 ELT  N03  P01  O02  107.92  3.000
 ELT  O06  P01  O02  109.91  3.000
 ELT  C05  N03  C04  113.29  3.000
 ELT  C05  N03  P01  116.79  3.000
 ELT  C04  N03  P01  119.22  3.000
 ELT  H3   C04  H2   107.90  3.000
 ELT  H3   C04  H1   107.91  3.000
 ELT  H2   C04  H1   107.02  3.000
 ELT  H3   C04  N03  110.42  3.000
 ELT  H2   C04  N03  109.73  3.000
 ELT  H1   C04  N03  113.63  3.000
 ELT  H6   C05  H5   107.46  3.000
 ELT  H6   C05  H4   107.85  3.000
 ELT  H5   C05  H4   107.19  3.000
 ELT  H6   C05  N03  113.43  3.000
 ELT  H5   C05  N03  109.94  3.000
 ELT  H4   C05  N03  110.73  3.000
 ELT  C07  O06  P01  119.10  3.000
 ELT  H8   C07  H7   107.10  3.000
 ELT  H8   C07  C08  109.63  3.000
 ELT  H7   C07  C08  109.82  3.000
 ELT  H8   C07  O06  110.69  3.000
 ELT  H7   C07  O06  110.42  3.000
 ELT  C08  C07  O06  109.16  3.000
 ELT  H11  C08  H10  107.70  3.000
 ELT  H11  C08  H9   107.89  3.000
 ELT  H10  C08  H9   108.30  3.000
 ELT  H11  C08  C07  110.01  3.000
 ELT  H10  C08  C07  111.54  3.000
 ELT  H9   C08  C07  111.26  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  164.68  30.0  1
 ELT  Var_02  C04  N03  P01  O02   31.16  30.0  3
 ELT  Var_03  H1   C04  N03  P01   79.93  30.0  3
 ELT  Var_04  H4   C05  N03  P01   40.91  30.0  3
 ELT  Var_05  H9   C08  C07  O06  -61.15  30.0  3

