# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 20:48:51 2022
#   Inital geometry file: a 36 line input string
#   Ligand name: 2-aminoprop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=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
 DHA  DHA  '2-aminoprop-2-enoic acid '  peptide  10  6  .  2016-04-22  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DHA
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
 DHA  N    N  NH2    0  -0.834  7.4427  23.2631  10.3033
 DHA  CA   C  C      0   0.149  6.1289  22.8724  10.4564
 DHA  CB   C  C2     0  -0.651  5.4190  23.0299  11.5839
 DHA  C    C  C      0   0.382  5.5213  22.2036   9.2133
 DHA  O    O  O      0  -0.584  4.4452  21.6006   9.3584
 DHA  OXT  O  OC    -1  -0.602  6.1735  22.3489   8.1593
 DHA  H    H  HNH2   0   0.359  7.6991  23.4105   9.3399
 DHA  H2   H  HNH2   0   0.357  7.7678  23.9921  10.9181
 DHA  HB1  H  H      0   0.216  4.4094  22.6563  11.6545
 DHA  HB2  H  H      0   0.207  5.8277  23.5256  12.4567

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
 DHA  N   CA   single  1.458  0.019  1.458
 DHA  N   H    single  0.860  0.020  0.860
 DHA  N   H2   single  0.890  0.020  1.040
 DHA  CA  CB   double  1.530  0.020  1.530
 DHA  CA  C    single  1.525  0.021  1.525
 DHA  CB  HB1  single  0.930  0.020  1.080
 DHA  CB  HB2  single  0.930  0.020  1.080
 DHA  C   O    deloc   1.231  0.020  1.231
 DHA  C   OXT  deloc   1.248  0.020  1.248

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
 DHA  H2   N   H    113.29  3.000
 DHA  H2   N   CA   116.40  3.000
 DHA  H    N   CA   114.00  3.000
 DHA  C    CA  CB   110.10  1.900
 DHA  C    CA  N    111.00  2.800
 DHA  CB   CA  N    110.50  1.700
 DHA  HB2  CB  HB1  117.30  3.000
 DHA  HB2  CB  CA   122.07  3.000
 DHA  HB1  CB  CA   120.63  3.000
 DHA  OXT  C   O    127.45  3.000
 DHA  OXT  C   CA   115.21  3.000
 DHA  O    C   CA   120.80  1.700

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
 DHA  Var_01  O    C   CA  N    166.41  30.0  2
 DHA  Var_02  HB1  CB  CA  N   -176.85   0.0  2
 DHA  Var_03  H    N   CA  CB  -157.18  30.0  2

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
 DHA  plan-1  CA   0.020
 DHA  plan-1  C    0.020
 DHA  plan-1  O    0.020
 DHA  plan-1  OXT  0.020
 DHA  plan-2  N    0.020
 DHA  plan-2  CA   0.020
 DHA  plan-2  CB   0.020
 DHA  plan-2  C    0.020
 DHA  plan-2  HB1  0.020
 DHA  plan-2  HB2  0.020

