# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 13:52:51 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: (2R)-2-ammoniobut-3-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [NH3+][C@H](C=C)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
 A3B  A3B  (2R)-2-ammoniobut-3-enoate  ligand  14  7  .  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_A3B
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
 A3B  CAA   C  C2     0  -0.491   2.3902   0.6039   0.6220
 A3B  CAE   C  C1     0  -0.134   1.2757   0.9014  -0.0345
 A3B  CAG   C  CH1    0  -0.283   0.2902  -0.0573  -0.6154
 A3B  CAF   C  C      0   0.470  -1.1054   0.0985   0.0642
 A3B  OAD   O  OC    -1  -0.568  -1.6100   1.2206  -0.0580
 A3B  OAC   O  O      0  -0.567  -1.5400  -0.9069   0.6447
 A3B  NAB   N  NT3    1  -0.781   0.7515  -1.4610  -0.4897
 A3B  HAA1  H  H      0   0.193   2.7344  -0.4067   0.8069
 A3B  HAA2  H  H      0   0.256   3.0192   1.3925   1.0115
 A3B  HAE   H  H      0   0.272   0.9987   1.9381  -0.1783
 A3B  HAG   H  HCH1   0   0.312   0.1823   0.1342  -1.6854
 A3B  HAB1  H  HNT3   0   0.438   0.7818  -1.7586   0.4855
 A3B  HAB2  H  HNT3   0   0.434   1.6736  -1.6090  -0.8996
 A3B  HAB3  H  HNT3   0   0.449   0.1086  -2.0969  -0.9591

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
 A3B  CAA  CAE   double  1.327  0.020  1.327
 A3B  CAA  HAA1  single  0.930  0.020  1.080
 A3B  CAA  HAA2  single  0.930  0.020  1.080
 A3B  CAE  CAG   single  1.493  0.020  1.493
 A3B  CAE  HAE   single  0.930  0.020  1.080
 A3B  CAG  CAF   single  1.560  0.020  1.560
 A3B  CAG  NAB   single  1.483  0.020  1.483
 A3B  CAG  HAG   single  0.970  0.020  1.090
 A3B  CAF  OAD   deloc   1.236  0.020  1.236
 A3B  CAF  OAC   deloc   1.240  0.020  1.240
 A3B  NAB  HAB1  single  0.890  0.020  1.040
 A3B  NAB  HAB2  single  0.890  0.020  1.040
 A3B  NAB  HAB3  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
 A3B  HAA2  CAA  HAA1  115.71  3.000
 A3B  HAA2  CAA  CAE   120.21  3.000
 A3B  HAA1  CAA  CAE   124.07  3.000
 A3B  HAE   CAE  CAG   113.23  3.000
 A3B  HAE   CAE  CAA   119.68  3.000
 A3B  CAG   CAE  CAA   127.08  3.000
 A3B  HAG   CAG  NAB   106.25  3.000
 A3B  HAG   CAG  CAF   108.71  3.000
 A3B  NAB   CAG  CAF   109.63  3.000
 A3B  HAG   CAG  CAE   109.50  3.000
 A3B  NAB   CAG  CAE   111.69  3.000
 A3B  CAF   CAG  CAE   110.91  3.000
 A3B  OAC   CAF  OAD   129.74  3.000
 A3B  OAC   CAF  CAG   115.89  3.000
 A3B  OAD   CAF  CAG   114.37  3.000
 A3B  HAB3  NAB  HAB2  107.15  3.000
 A3B  HAB3  NAB  HAB1  106.08  3.000
 A3B  HAB2  NAB  HAB1  108.37  3.000
 A3B  HAB3  NAB  CAG   110.82  3.000
 A3B  HAB2  NAB  CAG   112.62  3.000
 A3B  HAB1  NAB  CAG   111.50  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
 A3B  Var_01  HAA1  CAA  CAE  CAG  0.97  0.0  2

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
 A3B  chir_01  CAG  CAE  CAF  NAB  positiv

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
 A3B  plan-1  CAG   0.020
 A3B  plan-1  CAF   0.020
 A3B  plan-1  OAD   0.020
 A3B  plan-1  OAC   0.020
 A3B  plan-2  CAA   0.020
 A3B  plan-2  CAE   0.020
 A3B  plan-2  CAG   0.020
 A3B  plan-2  HAA1  0.020
 A3B  plan-2  HAA2  0.020
 A3B  plan-2  HAE   0.020

