# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:25:10 2022
#   Inital geometry file: a 44 line input string
#   Ligand name: 1-aminocyclobutanecarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1(CCC1)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
 192  192  '1-aminocyclobutanecarboxylic acid'  peptide  16  8  .  2016-04-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_192
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
 192  N     N  NH2    0  -0.809  21.0380  31.3236  7.7216
 192  O     O  O      0  -0.601  22.8366  33.9138  9.3567
 192  CA    C  C      0  -0.016  21.3999  32.7215  7.8717
 192  C     C  C      0   0.405  22.6811  32.8538  8.7192
 192  CB1   C  C      0  -0.441  21.4650  33.5328  6.5355
 192  CG    C  C      0  -0.466  20.0179  33.9987  6.7787
 192  CB2   C  C      0  -0.418  20.1694  33.5741  8.2515
 192  OXT   O  OC    -1  -0.608  23.4932  31.9071  8.6478
 192  H     H  HNH2   0   0.326  20.3392  31.2163  6.9947
 192  HN2   H  HNH2   0   0.327  21.8574  30.8168  7.4112
 192  HB11  H  H      0   0.214  22.1687  34.3661  6.5854
 192  HB12  H  H      0   0.218  21.6707  32.9594  5.6291
 192  HG1   H  H      0   0.220  19.7928  35.0472  6.5792
 192  HG2   H  H      0   0.217  19.2883  33.3898  6.2424
 192  HB21  H  H      0   0.211  19.3379  33.0327  8.7078
 192  HB22  H  H      0   0.221  20.4420  34.4098  8.8942

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
 192  N    CA    single  1.458  0.019  1.458
 192  N    H     single  0.860  0.020  0.860
 192  N    HN2   single  0.890  0.020  1.040
 192  O    C     deloc   1.231  0.020  1.231
 192  CA   C     single  1.525  0.021  1.525
 192  CA   CB1   single  1.565  0.020  1.565
 192  CA   CB2   single  1.544  0.020  1.544
 192  C    OXT   deloc   1.249  0.020  1.249
 192  CB1  CG    single  1.540  0.020  1.540
 192  CB1  HB11  single  0.970  0.020  1.090
 192  CB1  HB12  single  0.970  0.020  1.090
 192  CG   CB2   single  1.540  0.020  1.540
 192  CG   HG1   single  0.970  0.020  1.090
 192  CG   HG2   single  0.970  0.020  1.090
 192  CB2  HB21  single  0.970  0.020  1.090
 192  CB2  HB22  single  0.970  0.020  1.090

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
 192  HN2   N    H     106.56  3.000
 192  HN2   N    CA    108.18  3.000
 192  H     N    CA    114.00  3.000
 192  CB2   CA   CB1    87.53  3.000
 192  CB2   CA   C     118.65  3.000
 192  CB1   CA   C     112.98  3.000
 192  CB2   CA   N     111.00  3.000
 192  CB1   CA   N     114.92  3.000
 192  C     CA   N     111.00  2.800
 192  OXT   C    CA    120.80  1.700
 192  OXT   C    O     126.33  3.000
 192  CA    C    O     120.80  1.700
 192  HB12  CB1  HB11  108.50  3.000
 192  HB12  CB1  CG    117.84  3.000
 192  HB11  CB1  CG    111.57  3.000
 192  HB12  CB1  CA    116.38  3.000
 192  HB11  CB1  CA    112.55  3.000
 192  CG    CB1  CA     89.02  3.000
 192  HG2   CG   HG1   107.97  3.000
 192  HG2   CG   CB2   112.45  3.000
 192  HG1   CG   CB2   117.40  3.000
 192  HG2   CG   CB1   112.46  3.000
 192  HG1   CG   CB1   117.12  3.000
 192  CB2   CG   CB1    88.58  3.000
 192  HB22  CB2  HB21  108.94  3.000
 192  HB22  CB2  CG    112.17  3.000
 192  HB21  CB2  CG    117.47  3.000
 192  HB22  CB2  CA    111.68  3.000
 192  HB21  CB2  CA    115.83  3.000
 192  CG    CB2  CA     89.74  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
 192  Var_01  CB2  CG  CB1  CA  16.99  30.0  1

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
 192  chir_01  CA  C  CB1  CB2  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
 192  plan-1  O    0.020
 192  plan-1  CA   0.020
 192  plan-1  C    0.020
 192  plan-1  OXT  0.020

