# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 22 16:34:38 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: (2S)-2-{4-[(2S)-pyrrolidin-2-yl]-1H-1,2,3-triazol-1-yl}propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](n1cc(nn1)[C@@H]2CCCN2)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
 PLF  PLF  '(2S)-2-{4-[(2S)-pyrrolidin-2-yl]-1H-1,2,3-triazol-1-yl}propanoic acid'  peptide  29  15  .  2022-09-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PLF
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
 PLF  O     O  O     0  -0.419  -2.6260  -1.5954   0.8616
 PLF  C1    C  C     0   0.568  -3.2023  -0.7289   0.2616
 PLF  CA1   C  CH1   0  -0.239  -2.5381   0.5109  -0.3169
 PLF  CB1   C  CH3   0  -0.668  -2.6152   0.5371  -1.8414
 PLF  N2    N  NR5   0  -0.250  -1.1764   0.5960   0.1566
 PLF  C2    C  CR15  0  -0.076  -0.0955  -0.0998  -0.2389
 PLF  N3    N  N     0  -0.102  -0.8764   1.4144   1.1503
 PLF  N1    N  N     0  -0.323   0.3777   1.2772   1.4083
 PLF  C     C  CR5   0   0.157   0.9088   0.3551   0.5760
 PLF  CA    C  CR15  0  -0.118   2.3509  -0.0134   0.5858
 PLF  CB    C  CH2   0  -0.452   3.2254   0.8454  -0.3511
 PLF  CG    C  CH2   0  -0.455   4.3030  -0.1249  -0.8742
 PLF  CD    C  CH2   0  -0.292   3.9884  -1.4521  -0.1783
 PLF  N     N  NR15  0  -0.614   2.5603  -1.3580   0.0788
 PLF  OXT   O  OH1   0  -0.584  -4.4981  -0.7239   0.0034
 PLF  HA1   H  HCH1  0   0.328  -3.0496   1.3899   0.0808
 PLF  HXT   H  HOH1  0   0.491  -4.9175  -1.5214   0.3612
 PLF  HB11  H  HCH3  0   0.248  -2.1902  -0.3604  -2.2900
 PLF  HB12  H  HCH3  0   0.269  -3.6515   0.6159  -2.1615
 PLF  HB13  H  HCH3  0   0.268  -2.0779   1.4050  -2.2192
 PLF  H2    H  HCR5  0   0.308  -0.1115  -0.8315  -1.0269
 PLF  HA    H  HCR5  0   0.227   2.7249   0.1113   1.6143
 PLF  HB1C  H  HCH2  0   0.236   2.6279   1.2408  -1.1730
 PLF  HB2C  H  HCH2  0   0.241   3.6436   1.6966   0.1845
 PLF  H     H  HNR5  0   0.351   2.2504  -2.0555   0.7440
 PLF  HG1C  H  HCH2  0   0.235   4.2260  -0.2309  -1.9565
 PLF  HG2C  H  HCH2  0   0.235   5.3152   0.2118  -0.6534
 PLF  HD1C  H  HCH2  0   0.230   4.2197  -2.3218  -0.7957
 PLF  HD2C  H  HCH2  0   0.200   4.5777  -1.5360   0.7459

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
 PLF  O    C1    double    1.201  0.020  1.201
 PLF  C1   CA1   single    1.521  0.020  1.521
 PLF  C1   OXT   single    1.321  0.020  1.321
 PLF  CA1  CB1   single    1.527  0.020  1.527
 PLF  CA1  N2    single    1.444  0.020  1.444
 PLF  N2   C2    aromatic  1.345  0.020  1.345
 PLF  N2   N3    aromatic  1.322  0.020  1.322
 PLF  C2   C     aromatic  1.371  0.020  1.371
 PLF  N3   N1    aromatic  1.288  0.020  1.288
 PLF  N1   C     aromatic  1.351  0.020  1.351
 PLF  C    CA    single    1.525  0.021  1.525
 PLF  CA   CB    single    1.521  0.033  1.521
 PLF  CA   N     single    1.458  0.019  1.458
 PLF  CB   CG    single    1.542  0.020  1.542
 PLF  CG   CD    single    1.531  0.020  1.531
 PLF  CD   N     single    1.473  0.014  1.473
 PLF  CA1  HA1   single    0.970  0.020  1.090
 PLF  OXT  HXT   single    0.850  0.020  0.980
 PLF  CB1  HB11  single    0.970  0.020  1.090
 PLF  CB1  HB12  single    0.970  0.020  1.090
 PLF  CB1  HB13  single    0.970  0.020  1.090
 PLF  C2   H2    single    0.930  0.020  1.080
 PLF  CA   HA    single    0.970  0.020  0.970
 PLF  CB   HB1C  single    0.970  0.020  1.090
 PLF  CB   HB2C  single    0.970  0.020  1.090
 PLF  N    H     single    0.860  0.020  0.860
 PLF  CG   HG1C  single    0.970  0.020  1.090
 PLF  CG   HG2C  single    0.970  0.020  1.090
 PLF  CD   HD1C  single    0.970  0.020  1.090
 PLF  CD   HD2C  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
 PLF  OXT   C1   CA1   110.54  3.000
 PLF  OXT   C1   O     124.81  3.000
 PLF  CA1   C1   O     124.65  3.000
 PLF  HA1   CA1  N2    105.95  3.000
 PLF  HA1   CA1  CB1   109.04  3.000
 PLF  N2    CA1  CB1   111.96  3.000
 PLF  HA1   CA1  C1    108.24  3.000
 PLF  N2    CA1  C1    109.58  3.000
 PLF  CB1   CA1  C1    111.82  3.000
 PLF  HB13  CB1  HB12  108.08  3.000
 PLF  HB13  CB1  HB11  108.75  3.000
 PLF  HB12  CB1  HB11  108.07  3.000
 PLF  HB13  CB1  CA1   109.59  3.000
 PLF  HB12  CB1  CA1   110.08  3.000
 PLF  HB11  CB1  CA1   112.17  3.000
 PLF  N3    N2   C2    111.03  3.000
 PLF  N3    N2   CA1   119.80  3.000
 PLF  C2    N2   CA1   129.12  3.000
 PLF  H2    C2   C     132.23  3.000
 PLF  H2    C2   N2    123.74  3.000
 PLF  C     C2   N2    104.03  3.000
 PLF  N1    N3   N2    107.80  3.000
 PLF  C     N1   N3    109.40  3.000
 PLF  CA    C    N1    123.08  3.000
 PLF  CA    C    C2    129.16  3.000
 PLF  N1    C    C2    107.74  3.000
 PLF  HA    CA   N     110.00  3.000
 PLF  HA    CA   CB    109.00  3.000
 PLF  N     CA   CB    110.40  1.500
 PLF  HA    CA   C     110.00  3.000
 PLF  N     CA   C     111.00  2.800
 PLF  CB    CA   C     110.50  1.500
 PLF  HB2C  CB   HB1C  107.32  3.000
 PLF  HB2C  CB   CG    112.98  3.000
 PLF  HB1C  CB   CG    110.83  3.000
 PLF  HB2C  CB   CA    110.74  3.000
 PLF  HB1C  CB   CA    110.42  3.000
 PLF  CG    CB   CA    104.59  3.000
 PLF  HG2C  CG   HG1C  107.28  3.000
 PLF  HG2C  CG   CD    111.51  3.000
 PLF  HG1C  CG   CD    110.64  3.000
 PLF  HG2C  CG   CB    112.72  3.000
 PLF  HG1C  CG   CB    110.41  3.000
 PLF  CD    CG   CB    104.34  3.000
 PLF  HD2C  CD   HD1C  107.53  3.000
 PLF  HD2C  CD   N     112.50  3.000
 PLF  HD1C  CD   N     111.08  3.000
 PLF  HD2C  CD   CG    109.76  3.000
 PLF  HD1C  CD   CG    112.96  3.000
 PLF  N     CD   CG    103.20  1.500
 PLF  H     N    CD    111.85  3.000
 PLF  H     N    CA    114.00  3.000
 PLF  CD    N    CA    105.26  3.000
 PLF  HXT   OXT  C1    110.42  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
 PLF  CONST_01  N1   C    C2  N2     0.00   0.0  0
 PLF  CONST_02  C    N1   N3  N2     0.00   0.0  0
 PLF  CONST_03  N1   N3   N2  C2     0.00   0.0  0
 PLF  CONST_04  N3   N1   C   C2     0.00   0.0  0
 PLF  CONST_05  C    C2   N2  N3     0.00   0.0  0
 PLF  CONST_06  CA   C    C2  N2   180.00   0.0  0
 PLF  CONST_07  CA   C    N1  N3   180.00   0.0  0
 PLF  CONST_08  C    C2   N2  CA1  180.00   0.0  0
 PLF  CONST_09  N1   N3   N2  CA1  180.00   0.0  0
 PLF  CONST_10  H2   C2   N2  N3   180.00   0.0  0
 PLF  CONST_11  HXT  OXT  C1  O      0.00   0.0  0
 PLF  Var_01    CD   CG   CB  CA    -1.25  30.0  1
 PLF  Var_02    CG   CD   N   CA   -44.20  30.0  1
 PLF  Var_03    N    CD   CG  CB    26.68  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
 PLF  chir_01  CA1  C1  CB1  N2  positiv
 PLF  chir_02  CA   N   C    CB  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
 PLF  plan-1  CA1  0.020
 PLF  plan-1  N2   0.020
 PLF  plan-1  C2   0.020
 PLF  plan-1  N3   0.020
 PLF  plan-1  N1   0.020
 PLF  plan-1  C    0.020
 PLF  plan-1  CA   0.020
 PLF  plan-1  H2   0.020
 PLF  plan-2  O    0.020
 PLF  plan-2  C1   0.020
 PLF  plan-2  CA1  0.020
 PLF  plan-2  OXT  0.020
 PLF  plan-2  HXT  0.020

