# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:23:38 2022
#   Inital geometry file: a 38 line input string
#   Ligand name: 1-aminocyclopropanecarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1(CC1)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
 1AC  1AC  '1-aminocyclopropanecarboxylic acid'  peptide  13  7  .  2016-04-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT (side chain)
;

data_comp_1AC
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
 1AC  CB   C  CH2    0  -0.473  27.6493  132.0693  19.6791
 1AC  CG   C  CH2    0  -0.472  28.3523  131.7772  20.9633
 1AC  CA   C  CT     0  -0.024  28.7636  132.9688  20.1416
 1AC  C    C  C      0   0.390  28.3759  134.3532  20.6656
 1AC  OXT  O  OC    -1  -0.605  29.1749  135.2796  20.4206
 1AC  O    O  O      0  -0.609  27.2977  134.4451  21.2894
 1AC  N    N  NH2    0  -0.795  30.0023  132.8122  19.4280
 1AC  HB1  H  HCH2   0   0.232  27.8581  131.4262  18.8331
 1AC  HB2  H  HCH2   0   0.234  26.6367  132.4476  19.7229
 1AC  HG1  H  HCH2   0   0.233  27.8226  131.9542  21.8896
 1AC  HG2  H  HCH2   0   0.232  29.0352  130.9369  20.9835
 1AC  H    H  HNH2   0   0.328  30.7616  133.1345  20.0164
 1AC  H2   H  HNH2   0   0.328  30.0057  133.4442  18.6358

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
 1AC  CB  CG   single  1.493  0.020  1.493
 1AC  CB  CA   single  1.521  0.033  1.521
 1AC  CB  HB1  single  0.970  0.020  1.090
 1AC  CB  HB2  single  0.970  0.020  1.090
 1AC  CG  CA   single  1.505  0.020  1.505
 1AC  CG  HG1  single  0.970  0.020  1.090
 1AC  CG  HG2  single  0.970  0.020  1.090
 1AC  CA  C    single  1.525  0.021  1.525
 1AC  CA  N    single  1.458  0.019  1.458
 1AC  C   OXT  deloc   1.248  0.020  1.248
 1AC  C   O    deloc   1.231  0.020  1.231
 1AC  N   H    single  0.860  0.020  0.860
 1AC  N   H2   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
 1AC  HB2  CB  HB1  114.82  3.000
 1AC  HB2  CB  CA   118.14  3.000
 1AC  HB1  CB  CA   116.89  3.000
 1AC  HB2  CB  CG   118.31  3.000
 1AC  HB1  CB  CG   117.71  3.000
 1AC  CA   CB  CG    60.26  3.000
 1AC  HG2  CG  HG1  114.82  3.000
 1AC  HG2  CG  CA   116.89  3.000
 1AC  HG1  CG  CA   118.15  3.000
 1AC  HG2  CG  CB   117.70  3.000
 1AC  HG1  CG  CB   118.30  3.000
 1AC  CA   CG  CB    60.27  3.000
 1AC  N    CA  C    111.00  2.800
 1AC  N    CA  CG   114.84  3.000
 1AC  C    CA  CG   117.40  3.000
 1AC  N    CA  CB   110.40  1.500
 1AC  C    CA  CB   110.50  1.500
 1AC  CG   CA  CB    59.48  3.000
 1AC  O    C   OXT  126.60  3.000
 1AC  O    C   CA   120.80  1.700
 1AC  OXT  C   CA   116.25  3.000
 1AC  H2   N   H    104.66  3.000
 1AC  H2   N   CA   108.84  3.000
 1AC  H    N   CA   114.00  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
 1AC  Var_01  C    CA  CG  CB   107.08  30.0  1
 1AC  Var_02  OXT  C   CA  CB  -145.25  30.0  3
 1AC  Var_03  H    N   CA  CB  -156.54  30.0  3

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
 1AC  chir_01  CA  CG  C  N  both

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
 1AC  plan-1  CA   0.020
 1AC  plan-1  C    0.020
 1AC  plan-1  OXT  0.020
 1AC  plan-1  O    0.020

