# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 10:45:53 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  22  10  .  2022-03-07  2022-03-07
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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   0.392   2.7085  -0.0041   0.4285
 021  O32   O  O      0  -0.608   2.8143   1.2281   0.5937
 021  C15   C  CH2    0  -0.407   1.2840  -0.5738   0.2844
 021  N16   N  NH1    0  -0.602   0.3070   0.4322  -0.0732
 021  C17   C  CH1    0  -0.053  -1.0458   0.0923   0.3010
 021  C21   C  CH2    0  -0.440  -1.6556  -1.0359  -0.5296
 021  C20   C  CH2    0  -0.449  -3.1679  -0.9133  -0.2907
 021  C19   C  CH2    0  -0.450  -3.4068   0.5554   0.1400
 021  C18   C  CH2    0  -0.450  -2.0338   1.2309   0.0654
 021  H15   H  HCH2   0   0.211   1.2961  -1.3785  -0.4570
 021  H15A  H  HCH2   0   0.190   1.0389  -1.0623   1.2462
 021  HN16  H  HNH1   0   0.329   0.5855   1.2906   0.3873
 021  H17   H  HCH1   0   0.176  -1.1095  -0.2033   1.3665
 021  H21   H  HCH2   0   0.210  -1.4130  -0.8545  -1.5815
 021  H21A  H  HCH2   0   0.229  -1.2690  -2.0237  -0.2719
 021  H20   H  HCH2   0   0.227  -3.7358  -1.1781  -1.1834
 021  H20A  H  HCH2   0   0.224  -3.4914  -1.5979   0.4953
 021  H19   H  HCH2   0   0.228  -4.1426   1.0577  -0.4886
 021  H19A  H  HCH2   0   0.224  -3.7912   0.5933   1.1609
 021  H18   H  HCH2   0   0.228  -1.9211   2.0493   0.7798
 021  H18A  H  HCH2   0   0.212  -1.8577   1.6399  -0.9343
 021  OXT   O  OC    -1  -0.622   3.6341  -0.8375   0.4075

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  1.541  0.020  1.541
 021  C14  O32   deloc   1.248  0.020  1.248
 021  C15  N16   single  1.447  0.020  1.447
 021  N16  C17   single  1.444  0.020  1.444
 021  C21  C17   single  1.528  0.020  1.528
 021  C21  C20   single  1.536  0.020  1.536
 021  C17  C18   single  1.526  0.020  1.526
 021  C20  C19   single  1.549  0.020  1.549
 021  C18  C19   single  1.532  0.020  1.532
 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   deloc   1.246  0.020  1.246

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  115.98  3.000
 021  OXT   C14  O32  126.86  3.000
 021  C15   C14  O32  117.12  3.000
 021  H15A  C15  H15  105.47  3.000
 021  H15A  C15  N16  111.86  3.000
 021  H15   C15  N16  110.56  3.000
 021  H15A  C15  C14  106.66  3.000
 021  H15   C15  C14  108.97  3.000
 021  N16   C15  C14  112.97  3.000
 021  HN16  N16  C17  109.82  3.000
 021  HN16  N16  C15  106.92  3.000
 021  C17   N16  C15  113.87  3.000
 021  H17   C17  C18  108.09  3.000
 021  H17   C17  C21  107.64  3.000
 021  C18   C17  C21  102.05  3.000
 021  H17   C17  N16  111.46  3.000
 021  C18   C17  N16  113.01  3.000
 021  C21   C17  N16  114.00  3.000
 021  H21A  C21  H21  107.36  3.000
 021  H21A  C21  C20  112.59  3.000
 021  H21   C21  C20  110.76  3.000
 021  H21A  C21  C17  113.49  3.000
 021  H21   C21  C17  108.15  3.000
 021  C20   C21  C17  104.44  3.000
 021  H20A  C20  H20  106.43  3.000
 021  H20A  C20  C19  110.42  3.000
 021  H20   C20  C19  112.18  3.000
 021  H20A  C20  C21  110.72  3.000
 021  H20   C20  C21  111.47  3.000
 021  C19   C20  C21  105.71  3.000
 021  H19A  C19  H19  106.59  3.000
 021  H19A  C19  C18  110.23  3.000
 021  H19   C19  C18  111.94  3.000
 021  H19A  C19  C20  110.32  3.000
 021  H19   C19  C20  112.37  3.000
 021  C18   C19  C20  105.45  3.000
 021  H18A  C18  H18  107.51  3.000
 021  H18A  C18  C19  110.70  3.000
 021  H18   C18  C19  113.02  3.000
 021  H18A  C18  C17  108.41  3.000
 021  H18   C18  C17  113.04  3.000
 021  C19   C18  C17  104.11  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  Var_01  C19  C20  C21  C17    23.14  30.0  1
 021  Var_02  C18  C19  C20  C21     2.64  30.0  1
 021  Var_03  C17  N16  C15  C14  -156.27  30.0  3
 021  Var_04  N16  C15  C14  O32    19.09  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

