# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 17:59:58 2022
#   Inital geometry file: a 44 line input string
#   Ligand name: (2S)-2,3-dihydro-1H-pyrrole-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1CC=CN1
#
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
 8LJ  8LJ  '(2S)-2,3-dihydro-1H-pyrrole-2-carboxylic acid'  L-peptide  14  8  .  2019-03-22  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8LJ
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
 8LJ  C   C  C      0   0.405  -22.8321   9.8772  -13.9439
 8LJ  N   N  NR15   0  -0.611  -22.4612   7.7835  -15.2803
 8LJ  O   O  O      0  -0.602  -22.3211  10.8050  -13.2892
 8LJ  CA  C  CR15   0  -0.235  -21.8980   8.6772  -14.2626
 8LJ  CB  C  CH2    0  -0.454  -20.5427   9.1089  -14.8596
 8LJ  CG  C  CR15   0  -0.366  -20.7768   8.9054  -16.3324
 8LJ  CD  C  CR15   0  -0.032  -21.8723   8.1596  -16.4876
 8LJ  O1  O  OC    -1  -0.600  -24.0151   9.7866  -14.3278
 8LJ  H5  H  HCR5   0   0.230  -21.7510   8.1320  -13.3237
 8LJ  H2  H  HCH2   0   0.219  -19.7247   8.4734  -14.4996
 8LJ  H3  H  HCR5   0   0.225  -20.1159   9.2326  -17.1212
 8LJ  H4  H  HCR5   0   0.245  -22.3003   7.8047  -17.4166
 8LJ  H7  H  HCH2   0   0.227  -20.2877  10.1308  -14.5770
 8LJ  H6  H  HNR5   0   0.349  -23.4724   7.8435  -15.2888

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
 8LJ  CD  CG  double  1.334  0.020  1.334
 8LJ  CD  N   single  1.473  0.014  1.473
 8LJ  CG  CB  single  1.505  0.020  1.505
 8LJ  N   CA  single  1.466  0.015  1.466
 8LJ  CB  CA  single  1.530  0.020  1.530
 8LJ  CA  C   single  1.525  0.021  1.525
 8LJ  C   O   deloc   1.231  0.020  1.231
 8LJ  C   O1  deloc   1.247  0.020  1.247
 8LJ  CA  H5  single  0.970  0.020  1.090
 8LJ  CB  H2  single  0.970  0.020  1.090
 8LJ  CG  H3  single  0.930  0.020  1.080
 8LJ  CD  H4  single  0.930  0.020  1.080
 8LJ  N   H6  single  0.890  0.020  1.040
 8LJ  CB  H7  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
 8LJ  O1  C   CA  116.81  3.000
 8LJ  O1  C   O   127.25  3.000
 8LJ  CA  C   O   119.00  3.000
 8LJ  H6  N   CD  113.47  3.000
 8LJ  H6  N   CA  110.67  3.000
 8LJ  CD  N   CA  105.91  3.000
 8LJ  H5  CA  CB  110.67  3.000
 8LJ  H5  CA  N   110.05  3.000
 8LJ  CB  CA  N   103.00  1.100
 8LJ  H5  CA  C   106.81  3.000
 8LJ  CB  CA  C   110.10  1.900
 8LJ  N   CA  C   112.10  2.500
 8LJ  H7  CB  H2  106.47  3.000
 8LJ  H7  CB  CG  114.62  3.000
 8LJ  H2  CB  CG  111.03  3.000
 8LJ  H7  CB  CA  111.55  3.000
 8LJ  H2  CB  CA  111.48  3.000
 8LJ  CG  CB  CA  101.79  3.000
 8LJ  H3  CG  CD  125.94  3.000
 8LJ  H3  CG  CB  125.35  3.000
 8LJ  CD  CG  CB  108.48  3.000
 8LJ  H4  CD  CG  127.41  3.000
 8LJ  H4  CD  N   119.17  3.000
 8LJ  CG  CD  N   103.20  1.500

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
 8LJ  Var_01  CB  CG  CD  N   -0.54  30.0  1
 8LJ  Var_02  CG  CD  N   CA  16.78  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
 8LJ  chir_01  CA  N  CB  C  negativ

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
 8LJ  plan-1  N   0.020
 8LJ  plan-1  CA  0.020
 8LJ  plan-1  CD  0.020
 8LJ  plan-1  H6  0.020
 8LJ  plan-2  C   0.020
 8LJ  plan-2  O   0.020
 8LJ  plan-2  CA  0.020
 8LJ  plan-2  O1  0.020

