# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 18:21:46 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: N-cyclopentylglycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CNC1CCCC1
#
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
 021  021  'N-cyclopentylglycine     '  peptide  23  10  .  2022-03-07  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_021
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
 021  C14   C  C     0   0.520   2.6306   0.0599  -0.0093
 021  O32   O  O     0  -0.441   2.8771   1.2231  -0.2026
 021  C15   C  CH2   0  -0.386   1.2635  -0.4966   0.2928
 021  N16   N  NH1   0  -0.609   0.2402   0.5088   0.1555
 021  C17   C  CH1   0  -0.044  -1.0716   0.0316   0.5637
 021  C21   C  CH2   0  -0.458  -1.6152  -1.0764  -0.3478
 021  C20   C  CH2   0  -0.445  -3.1284  -0.9058  -0.2679
 021  C19   C  CH2   0  -0.444  -3.2982   0.6106  -0.3327
 021  C18   C  CH2   0  -0.463  -2.1281   1.1598   0.4994
 021  H15   H  HCH2  0   0.273   1.0727  -1.3204  -0.4004
 021  H15A  H  HCH2  0   0.244   1.3088  -0.9575   1.2947
 021  HN16  H  HNH1  0   0.347   0.4868   1.3070   0.7287
 021  H17   H  HCH1  0   0.203  -1.0417  -0.3651   1.5918
 021  H21   H  HCH2  0   0.219  -1.2754  -0.8954  -1.3733
 021  H21A  H  HCH2  0   0.235  -1.2801  -2.0738  -0.0584
 021  H20   H  HCH2  0   0.232  -3.6602  -1.4334  -1.0610
 021  H20A  H  HCH2  0   0.218  -3.5004  -1.2901   0.6865
 021  H19   H  HCH2  0   0.221  -3.2079   0.9384  -1.3715
 021  H19A  H  HCH2  0   0.230  -4.2693   0.9518   0.0279
 021  H18   H  HCH2  0   0.230  -2.4559   1.4289   1.5045
 021  H18A  H  HCH2  0   0.230  -1.7069   2.0620   0.0515
 021  OXT   O  OH1   0  -0.595   3.5518  -0.8966  -0.0160
 021  HXT   H  HOH1  0   0.483   4.4271  -0.5159  -0.1819

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
 021  C14  C15   single  1.507  0.020  1.507
 021  C14  O32   double  1.205  0.020  1.205
 021  C15  N16   single  1.441  0.020  1.441
 021  N16  C17   single  1.454  0.020  1.454
 021  C21  C17   single  1.534  0.020  1.534
 021  C21  C20   single  1.525  0.020  1.525
 021  C17  C18   single  1.547  0.020  1.547
 021  C20  C19   single  1.527  0.020  1.527
 021  C18  C19   single  1.537  0.020  1.537
 021  C15  H15   single  0.970  0.020  1.090
 021  C15  H15A  single  0.970  0.020  1.090
 021  N16  HN16  single  0.890  0.020  1.040
 021  C17  H17   single  0.970  0.020  1.090
 021  C21  H21   single  0.970  0.020  1.090
 021  C21  H21A  single  0.970  0.020  1.090
 021  C20  H20   single  0.970  0.020  1.090
 021  C20  H20A  single  0.970  0.020  1.090
 021  C19  H19   single  0.970  0.020  1.090
 021  C19  H19A  single  0.970  0.020  1.090
 021  C18  H18   single  0.970  0.020  1.090
 021  C18  H18A  single  0.970  0.020  1.090
 021  C14  OXT   single  1.328  0.020  1.328
 021  OXT  HXT   single  0.850  0.020  0.980

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
 021  OXT   C14  C15  111.37  3.000
 021  OXT   C14  O32  123.55  3.000
 021  C15   C14  O32  125.07  3.000
 021  H15A  C15  H15  105.54  3.000
 021  H15A  C15  N16  114.01  3.000
 021  H15   C15  N16  109.95  3.000
 021  H15A  C15  C14  107.40  3.000
 021  H15   C15  C14  108.03  3.000
 021  N16   C15  C14  111.57  3.000
 021  HN16  N16  C17  108.62  3.000
 021  HN16  N16  C15  108.84  3.000
 021  C17   N16  C15  112.64  3.000
 021  H17   C17  C18  108.65  3.000
 021  H17   C17  C21  107.68  3.000
 021  C18   C17  C21  105.08  3.000
 021  H17   C17  N16  110.81  3.000
 021  C18   C17  N16  111.41  3.000
 021  C21   C17  N16  112.94  3.000
 021  H21A  C21  H21  107.71  3.000
 021  H21A  C21  C20  113.14  3.000
 021  H21   C21  C20  109.78  3.000
 021  H21A  C21  C17  113.19  3.000
 021  H21   C21  C17  109.08  3.000
 021  C20   C21  C17  103.86  3.000
 021  H20A  C20  H20  107.38  3.000
 021  H20A  C20  C19  110.36  3.000
 021  H20   C20  C19  113.27  3.000
 021  H20A  C20  C21  110.11  3.000
 021  H20   C20  C21  113.05  3.000
 021  C19   C20  C21  102.66  3.000
 021  H19A  C19  H19  107.09  3.000
 021  H19A  C19  C18  112.77  3.000
 021  H19   C19  C18  110.15  3.000
 021  H19A  C19  C20  113.31  3.000
 021  H19   C19  C20  109.20  3.000
 021  C18   C19  C20  104.31  3.000
 021  H18A  C18  H18  106.87  3.000
 021  H18A  C18  C19  111.52  3.000
 021  H18   C18  C19  110.98  3.000
 021  H18A  C18  C17  110.87  3.000
 021  H18   C18  C17  110.30  3.000
 021  C19   C18  C17  106.36  3.000
 021  HXT   OXT  C14  110.15  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
 021  CONST_01  HXT  OXT  C14  O32     0.00   0.0  0
 021  Var_01    C19  C20  C21  C17    41.91  30.0  1
 021  Var_02    C18  C19  C20  C21   -38.38  30.0  1
 021  Var_03    C17  N16  C15  C14  -174.53  30.0  3
 021  Var_04    N16  C15  C14  O32     7.45  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
 021  chir_01  C17  N16  C21  C18  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
 021  plan-1  C14  0.020
 021  plan-1  O32  0.020
 021  plan-1  C15  0.020
 021  plan-1  OXT  0.020
 021  plan-1  HXT  0.020

