# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 12:06:22 2022
#   Inital geometry file: a 50 line input string
#   Ligand name: 1-aminocyclopentanecarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1(CCCC1)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
 AC5  AC5  '1-aminocyclopentanecarboxylic acid'  peptide  19  9  .  2016-04-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_AC5
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
 AC5  N     N  NH2    0  -0.805  1.6975  -4.1645   0.6221
 AC5  O     O  O      0  -0.574  1.2753  -6.7907   0.6905
 AC5  CA    C  CT     0  -0.083  1.8496  -4.8233   1.9178
 AC5  C     C  C      0   0.375  1.3266  -6.2802   1.8285
 AC5  CB1   C  CH2    0  -0.438  3.3092  -4.8049   2.4242
 AC5  CB2   C  CH2    0  -0.454  1.1708  -3.9742   2.9957
 AC5  OXT   O  OC    -1  -0.539  1.0407  -6.8419   2.9047
 AC5  CG1   C  CH2    0  -0.430  3.5395  -3.3600   2.8990
 AC5  CG2   C  CH2    0  -0.450  2.1324  -2.8007   3.2249
 AC5  H     H  HNH2   0   0.310  2.3043  -3.3550   0.5649
 AC5  HN2   H  HNH2   0   0.326  2.0122  -4.8094  -0.0912
 AC5  HB11  H  HCH2   0   0.241  3.4132  -5.4954   3.2649
 AC5  HB12  H  HCH2   0   0.229  4.0172  -5.1209   1.6544
 AC5  HB21  H  HCH2   0   0.246  0.1688  -3.6543   2.7019
 AC5  HB22  H  HCH2   0   0.164  1.0767  -4.5663   3.9065
 AC5  HG11  H  HCH2   0   0.213  4.2057  -3.3253   3.7619
 AC5  HG12  H  HCH2   0   0.217  4.0195  -2.7632   2.1207
 AC5  HG21  H  HCH2   0   0.204  1.8903  -1.9678   2.5613
 AC5  HG22  H  HCH2   0   0.246  2.0675  -2.4120   4.2422

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
 AC5  N    CA    single  1.458  0.019  1.458
 AC5  N    H     single  0.860  0.020  0.860
 AC5  N    HN2   single  0.890  0.020  1.040
 AC5  O    C     deloc   1.231  0.020  1.231
 AC5  CA   C     single  1.525  0.021  1.525
 AC5  CA   CB1   single  1.545  0.020  1.545
 AC5  CA   CB2   single  1.531  0.020  1.531
 AC5  C    OXT   deloc   1.247  0.020  1.247
 AC5  CB1  CG1   single  1.538  0.020  1.538
 AC5  CB1  HB11  single  0.970  0.020  1.090
 AC5  CB1  HB12  single  0.970  0.020  1.090
 AC5  CB2  CG2   single  1.534  0.020  1.534
 AC5  CB2  HB21  single  0.970  0.020  1.090
 AC5  CB2  HB22  single  0.970  0.020  1.090
 AC5  CG1  CG2   single  1.549  0.020  1.549
 AC5  CG1  HG11  single  0.970  0.020  1.090
 AC5  CG1  HG12  single  0.970  0.020  1.090
 AC5  CG2  HG21  single  0.970  0.020  1.090
 AC5  CG2  HG22  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
 AC5  HN2   N    H     106.45  3.000
 AC5  HN2   N    CA    107.78  3.000
 AC5  H     N    CA    114.00  3.000
 AC5  CB2   CA   CB1   100.46  3.000
 AC5  CB2   CA   C     114.34  3.000
 AC5  CB1   CA   C     110.40  3.000
 AC5  CB2   CA   N     109.15  3.000
 AC5  CB1   CA   N     112.55  3.000
 AC5  C     CA   N     111.00  2.800
 AC5  OXT   C    CA    120.80  1.700
 AC5  OXT   C    O     126.37  3.000
 AC5  CA    C    O     120.80  1.700
 AC5  HB12  CB1  HB11  107.32  3.000
 AC5  HB12  CB1  CG1   113.08  3.000
 AC5  HB11  CB1  CG1   109.98  3.000
 AC5  HB12  CB1  CA    112.20  3.000
 AC5  HB11  CB1  CA    109.54  3.000
 AC5  CG1   CB1  CA    104.70  3.000
 AC5  HB22  CB2  HB21  107.73  3.000
 AC5  HB22  CB2  CG2   110.16  3.000
 AC5  HB21  CB2  CG2   113.03  3.000
 AC5  HB22  CB2  CA    108.98  3.000
 AC5  HB21  CB2  CA    112.33  3.000
 AC5  CG2   CB2  CA    104.57  3.000
 AC5  HG12  CG1  HG11  106.14  3.000
 AC5  HG12  CG1  CG2   110.61  3.000
 AC5  HG11  CG1  CG2   112.15  3.000
 AC5  HG12  CG1  CB1   111.05  3.000
 AC5  HG11  CG1  CB1   111.44  3.000
 AC5  CG2   CG1  CB1   105.55  3.000
 AC5  HG22  CG2  HG21  106.36  3.000
 AC5  HG22  CG2  CG1   112.26  3.000
 AC5  HG21  CG2  CG1   110.42  3.000
 AC5  HG22  CG2  CB2   112.00  3.000
 AC5  HG21  CG2  CB2   110.71  3.000
 AC5  CG1   CG2  CB2   105.17  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
 AC5  Var_01  CG2  CG1  CB1  CA    23.74  30.0  1
 AC5  Var_02  CG1  CG2  CB2  CA   -28.99  30.0  1
 AC5  Var_03  CB2  CG2  CG1  CB1    3.02  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
 AC5  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
 AC5  plan-1  O    0.020
 AC5  plan-1  CA   0.020
 AC5  plan-1  C    0.020
 AC5  plan-1  OXT  0.020

