# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 08:54:38 2020
#   Inital geometry file: a 35 line input string
#   Ligand name: pyrrolidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CCNC1
#
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
 VES  VES  'pyrrolidine              '  ligand  14  5  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_VES
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
 VES  N5    N  NH1   0  -0.583  -1.2496   0.1916  -0.3249
 VES  C4    C  CH2   0  -0.324  -0.6449  -1.0518   0.1388
 VES  C3    C  CH2   0  -0.466   0.8815  -0.8909  -0.0084
 VES  C2    C  CH2   0  -0.466   1.0996   0.6361  -0.0212
 VES  C1    C  CH2   0  -0.323  -0.3193   1.2197   0.1271
 VES  H41C  H  HCH2  0   0.219  -0.9043  -1.1961   1.1917
 VES  H42C  H  HCH2  0   0.234  -1.0438  -1.9053  -0.4101
 VES  H11C  H  HCH2  0   0.234  -0.4658   2.1449  -0.4311
 VES  H12C  H  HCH2  0   0.219  -0.5240   1.4399   1.1791
 VES  H31C  H  HCH2  0   0.230   1.4207  -1.3836   0.8014
 VES  H32C  H  HCH2  0   0.228   1.2257  -1.3395  -0.9415
 VES  H21C  H  HCH2  0   0.230   1.7631   0.9715   0.7769
 VES  H22C  H  HCH2  0   0.228   1.5465   0.9554  -0.9640
 VES  H2    H  HNH1  0   0.340  -1.2437   0.1867  -1.3389

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
 VES  N5  C4    single  1.458  0.020  1.458
 VES  N5  C1    single  1.458  0.020  1.458
 VES  C4  C3    single  1.542  0.020  1.542
 VES  C3  C2    single  1.543  0.020  1.543
 VES  C2  C1    single  1.541  0.020  1.541
 VES  C4  H41C  single  0.970  0.020  1.090
 VES  C4  H42C  single  0.970  0.020  1.090
 VES  C1  H11C  single  0.970  0.020  1.090
 VES  C1  H12C  single  0.970  0.020  1.090
 VES  C3  H31C  single  0.970  0.020  1.090
 VES  C3  H32C  single  0.970  0.020  1.090
 VES  C2  H21C  single  0.970  0.020  1.090
 VES  C2  H22C  single  0.970  0.020  1.090
 VES  N5  H2    single  0.890  0.020  1.040

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
 VES  H2    N5  C1    108.04  3.000
 VES  H2    N5  C4    108.15  3.000
 VES  C1    N5  C4    103.77  3.000
 VES  H42C  C4  H41C  107.13  3.000
 VES  H42C  C4  C3    113.31  3.000
 VES  H41C  C4  C3    109.90  3.000
 VES  H42C  C4  N5    110.83  3.000
 VES  H41C  C4  N5    108.67  3.000
 VES  C3    C4  N5    106.93  3.000
 VES  H32C  C3  H31C  107.06  3.000
 VES  H32C  C3  C2    110.81  3.000
 VES  H31C  C3  C2    112.55  3.000
 VES  H32C  C3  C4    110.55  3.000
 VES  H31C  C3  C4    111.80  3.000
 VES  C2    C3  C4    104.12  3.000
 VES  H22C  C2  H21C  107.05  3.000
 VES  H22C  C2  C1    110.45  3.000
 VES  H21C  C2  C1    111.91  3.000
 VES  H22C  C2  C3    110.78  3.000
 VES  H21C  C2  C3    112.59  3.000
 VES  C1    C2  C3    104.12  3.000
 VES  H12C  C1  H11C  107.24  3.000
 VES  H12C  C1  C2    109.94  3.000
 VES  H11C  C1  C2    113.31  3.000
 VES  H12C  C1  N5    108.69  3.000
 VES  H11C  C1  N5    110.72  3.000
 VES  C2    C1  N5    106.89  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
 VES  Var_01  C2  C3  C4  N5   22.18  30.0  1
 VES  Var_02  C2  C1  N5  C4   36.92  30.0  1
 VES  Var_03  C1  C2  C3  C4    0.29  30.0  1
 VES  Var_04  C1  N5  C4  C3  -36.72  30.0  1

