# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 14:17:25 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 2-(carboxymethyl)-D-aspartic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(CC(O)=O)(CC(O)=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
 A33  A33  '2-(carboxymethyl)-D-aspartic acid'  ligand  19  13  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A33
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
 A33  C1   C  C      0   0.404   2.5626   0.5333  -0.1566
 A33  C2   C  CH2    0  -0.543   1.1680   1.0619  -0.5194
 A33  C3   C  CT     0  -0.040  -0.0496   0.3316   0.0842
 A33  C4   C  CH2    0  -0.508  -1.3022   0.9527  -0.5538
 A33  C5   C  C      0   0.395  -2.6178   0.4201   0.0172
 A33  O92  O  O      0  -0.648   0.2360  -1.4113  -1.5013
 A33  C9   C  C      0   0.445   0.0515  -1.1689  -0.2857
 A33  O91  O  OC    -1  -0.617  -0.0145  -2.0196   0.6178
 A33  O12  O  O      0  -0.603   2.7089  -0.0644   0.9323
 A33  O11  O  OC    -1  -0.635   3.4779   0.7743  -0.9740
 A33  NZ   N  NH2    0  -0.801  -0.1517   0.4974   1.5299
 A33  O51  O  OC    -1  -0.636  -3.3282   1.2122   0.6757
 A33  O52  O  O      0  -0.617  -2.8983  -0.7712  -0.2319
 A33  H21  H  HCH2   0   0.202   1.1186   2.1140  -0.2023
 A33  H22  H  HCH2   0   0.195   1.0807   1.0852  -1.6071
 A33  H41  H  HCH2   0   0.175  -1.2494   2.0397  -0.4210
 A33  H42  H  HCH2   0   0.200  -1.2636   0.7655  -1.6302
 A33  HZ1  H  HNH2   0   0.328   0.7326   0.1892   1.9172
 A33  HZ2  H  HNH2   0   0.303  -0.2079   1.4911   1.7297

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
 A33  O92  C9   deloc   1.253  0.020  1.253
 A33  C9   O91  deloc   1.243  0.020  1.243
 A33  C9   C3   single  1.549  0.020  1.549
 A33  O12  C1   deloc   1.251  0.020  1.251
 A33  O52  C5   deloc   1.249  0.020  1.249
 A33  C4   C3   single  1.537  0.020  1.537
 A33  C4   C5   single  1.530  0.020  1.530
 A33  C3   NZ   single  1.459  0.020  1.459
 A33  C3   C2   single  1.543  0.020  1.543
 A33  C1   C2   single  1.535  0.020  1.535
 A33  C1   O11  deloc   1.251  0.020  1.251
 A33  C5   O51  deloc   1.251  0.020  1.251
 A33  C2   H21  single  0.970  0.020  1.090
 A33  C2   H22  single  0.970  0.020  1.090
 A33  C4   H41  single  0.970  0.020  1.090
 A33  C4   H42  single  0.970  0.020  1.090
 A33  NZ   HZ1  single  0.890  0.020  1.040
 A33  NZ   HZ2  single  0.890  0.020  1.040

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
 A33  O11  C1  O12  125.13  3.000
 A33  O11  C1  C2   116.37  3.000
 A33  O12  C1  C2   118.47  3.000
 A33  H22  C2  H21  105.26  3.000
 A33  H22  C2  C3   109.68  3.000
 A33  H21  C2  C3   107.73  3.000
 A33  H22  C2  C1   108.40  3.000
 A33  H21  C2  C1   107.58  3.000
 A33  C3   C2  C1   117.49  3.000
 A33  NZ   C3  C9   110.57  3.000
 A33  NZ   C3  C4   107.96  3.000
 A33  C9   C3  C4   110.22  3.000
 A33  NZ   C3  C2   112.90  3.000
 A33  C4   C3  C2   106.83  3.000
 A33  C9   C3  C2   108.28  3.000
 A33  H42  C4  H41  106.69  3.000
 A33  H42  C4  C5   109.77  3.000
 A33  H41  C4  C5   109.96  3.000
 A33  H42  C4  C3   108.11  3.000
 A33  H41  C4  C3   108.13  3.000
 A33  C5   C4  C3   113.91  3.000
 A33  O52  C5  O51  125.54  3.000
 A33  O51  C5  C4   117.67  3.000
 A33  O52  C5  C4   116.79  3.000
 A33  O91  C9  O92  125.50  3.000
 A33  O91  C9  C3   119.09  3.000
 A33  O92  C9  C3   115.38  3.000
 A33  HZ2  NZ  HZ1  105.71  3.000
 A33  HZ2  NZ  C3   108.07  3.000
 A33  HZ1  NZ  C3   106.44  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
 A33  Var_01  C9   C3  C2  C1   -55.15  30.0  1
 A33  Var_02  O92  C9  C3  C2   -51.11  30.0  2
 A33  Var_03  C5   C4  C3  C2  -175.34  30.0  2
 A33  Var_04  O52  C5  C4  C3   -68.26  30.0  3
 A33  Var_05  O12  C1  C2  C3   -27.06  30.0  2
 A33  Var_06  HZ1  NZ  C3  C2   -55.10  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
 A33  plan-1  C1   0.020
 A33  plan-1  C2   0.020
 A33  plan-1  O12  0.020
 A33  plan-1  O11  0.020
 A33  plan-2  C4   0.020
 A33  plan-2  C5   0.020
 A33  plan-2  O51  0.020
 A33  plan-2  O52  0.020
 A33  plan-3  C3   0.020
 A33  plan-3  O92  0.020
 A33  plan-3  C9   0.020
 A33  plan-3  O91  0.020

