# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 17:09:47 2022
#   Inital geometry file: a 43 line input string
#   Ligand name: 2-(ethylamino)-2-oxidanylidene-ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNC(=O)C(O)=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
 J9X  J9X  "2-(ethylamino)-2-oxidanylidene-ethanoic acid"  ligand  14  8  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J9X
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
 J9X  C01  C  CH2    0  -0.288  -77.3902  49.9274   0.4763
 J9X  C03  C  C      0   0.344  -75.0594  50.6202   0.0903
 J9X  C05  C  C      0   0.334  -73.7344  50.1682  -0.6040
 J9X  C08  C  CH3    0  -0.657  -78.3064  50.6881  -0.4727
 J9X  N02  N  NH1    0  -0.604  -76.0573  49.7355  -0.0430
 J9X  O04  O  O      0  -0.501  -75.1618  51.6728   0.7064
 J9X  O06  O  O      0  -0.586  -73.8142  49.1287  -1.2858
 J9X  O07  O  OC    -1  -0.573  -72.7509  50.8895  -0.4006
 J9X  H1   H  HCH2   0   0.231  -77.3226  50.4522   1.4299
 J9X  H2   H  HCH2   0   0.239  -77.8108  48.9440   0.6891
 J9X  H3   H  HCH3   0   0.225  -79.2997  50.7974  -0.0357
 J9X  H4   H  HCH3   0   0.226  -77.9187  51.6859  -0.6785
 J9X  H5   H  HCH3   0   0.223  -78.4139  50.1625  -1.4220
 J9X  H6   H  HNH1   0   0.387  -75.8580  48.9366  -0.6242

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
 J9X  O06  C05  deloc   1.246  0.020  1.246
 J9X  C05  C03  single  1.563  0.020  1.563
 J9X  C05  O07  deloc   1.236  0.020  1.236
 J9X  C08  C01  single  1.523  0.020  1.523
 J9X  C03  N02  single  1.340  0.020  1.340
 J9X  C03  O04  double  1.224  0.020  1.224
 J9X  N02  C01  single  1.443  0.020  1.443
 J9X  C01  H1   single  0.970  0.020  1.090
 J9X  C01  H2   single  0.970  0.020  1.090
 J9X  C08  H3   single  0.970  0.020  1.090
 J9X  C08  H4   single  0.970  0.020  1.090
 J9X  C08  H5   single  0.970  0.020  1.090
 J9X  N02  H6   single  0.860  0.020  1.020

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
 J9X  H2   C01  H1   106.70  3.000
 J9X  H2   C01  N02  107.85  3.000
 J9X  H1   C01  N02  108.75  3.000
 J9X  H2   C01  C08  109.87  3.000
 J9X  H1   C01  C08  109.99  3.000
 J9X  N02  C01  C08  113.44  3.000
 J9X  O04  C03  N02  123.75  3.000
 J9X  O04  C03  C05  122.91  3.000
 J9X  N02  C03  C05  113.34  3.000
 J9X  O07  C05  O06  128.89  3.000
 J9X  O07  C05  C03  115.63  3.000
 J9X  O06  C05  C03  115.48  3.000
 J9X  H5   C08  H4   108.18  3.000
 J9X  H5   C08  H3   107.90  3.000
 J9X  H4   C08  H3   107.93  3.000
 J9X  H5   C08  C01  111.17  3.000
 J9X  H4   C08  C01  111.16  3.000
 J9X  H3   C08  C01  110.38  3.000
 J9X  H6   N02  C03  115.69  3.000
 J9X  H6   N02  C01  119.70  3.000
 J9X  C03  N02  C01  124.33  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
 J9X  CONST_01  C05  C03  N02  C01   180.00   0.0  0
 J9X  CONST_02  O04  C03  N02  C01     0.00   0.0  0
 J9X  CONST_03  H6   N02  C03  C05     0.00   0.0  0
 J9X  CONST_04  H6   N02  C03  O04   180.00   0.0  0
 J9X  Var_01    C08  C01  N02  C03    86.66  30.0  3
 J9X  Var_02    O06  C05  C03  N02     6.57  30.0  2
 J9X  Var_03    O07  C05  C03  N02  -173.37  30.0  2
 J9X  Var_04    O06  C05  C03  O04  -174.25  30.0  2
 J9X  Var_05    O07  C05  C03  O04     5.82  30.0  2
 J9X  Var_06    H1   C01  N02  C03   -36.06  30.0  3
 J9X  Var_07    H2   C01  N02  C03  -151.41  30.0  3
 J9X  Var_08    H6   N02  C01  C08   -87.01  30.0  1
 J9X  Var_09    H3   C08  C01  N02   179.53  30.0  3
 J9X  Var_10    H4   C08  C01  N02   -60.74  30.0  3
 J9X  Var_11    H5   C08  C01  N02    59.83  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
 J9X  plan-1  C01  0.020
 J9X  plan-1  C03  0.020
 J9X  plan-1  C05  0.020
 J9X  plan-1  N02  0.020
 J9X  plan-1  O04  0.020
 J9X  plan-1  H6   0.020
 J9X  plan-2  C03  0.020
 J9X  plan-2  C05  0.020
 J9X  plan-2  O06  0.020
 J9X  plan-2  O07  0.020

