# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 12:00:52 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: (2S)-pyrrolidine-2-carbaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C[C@@H]1CCCN1
#
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
 PRI  PRI  (2S)-pyrrolidine-2-carbaldehyde  ligand  16  7  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PRI
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
 PRI  CB    C  CH2   0  -0.464   1.2636  -0.0455   0.6320
 PRI  CG    C  CH2   0  -0.450   0.5055  -0.3774   1.9335
 PRI  C     C  C1    0   0.167   0.4215   0.1847  -1.7290
 PRI  OT1   O  O     0  -0.379  -0.3171  -0.4609  -2.4294
 PRI  N     N  NR15  0  -0.609  -1.0552  -0.0127   0.2367
 PRI  CD    C  CH2   0  -0.291  -0.9243   0.1055   1.6800
 PRI  CA    C  CR15  0  -0.169   0.1695   0.5328  -0.2964
 PRI  HCB1  H  HCH2  0   0.247   1.7075  -0.9463   0.2052
 PRI  HCB2  H  HCH2  0   0.249   2.0682   0.6721   0.7798
 PRI  HCG1  H  HCH2  0   0.239   0.5205  -1.4519   2.1150
 PRI  HCG2  H  HCH2  0   0.239   0.9454   0.1073   2.8044
 PRI  HO'T  H  H     0   0.189   1.3750   0.5843  -2.1209
 PRI  HN    H  HNR5  0   0.353  -1.8705   0.4724  -0.1141
 PRI  HCD1  H  HCH2  0   0.232  -1.6741  -0.4983   2.1937
 PRI  HCD2  H  HCH2  0   0.200  -1.0377   1.1409   2.0326
 PRI  HCA   H  HCR5  0   0.248   0.2228   1.6350  -0.2362

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
 PRI  CB  CG    single  1.542  0.020  1.542
 PRI  CB  CA    single  1.547  0.020  1.547
 PRI  CB  HCB1  single  0.970  0.020  1.090
 PRI  CB  HCB2  single  0.970  0.020  1.090
 PRI  CG  CD    single  1.530  0.020  1.530
 PRI  CG  HCG1  single  0.970  0.020  1.090
 PRI  CG  HCG2  single  0.970  0.020  1.090
 PRI  C   OT1   double  1.205  0.020  1.205
 PRI  C   CA    single  1.496  0.020  1.496
 PRI  C   HO'T  single  0.930  0.020  1.080
 PRI  N   CD    single  1.454  0.020  1.454
 PRI  N   CA    single  1.443  0.020  1.443
 PRI  N   HN    single  0.890  0.020  1.040
 PRI  CD  HCD1  single  0.970  0.020  1.090
 PRI  CD  HCD2  single  0.970  0.020  1.090
 PRI  CA  HCA   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
 PRI  HCB2  CB  HCB1  107.26  3.000
 PRI  HCB2  CB  CA    110.97  3.000
 PRI  HCB1  CB  CA    111.20  3.000
 PRI  HCB2  CB  CG    113.00  3.000
 PRI  HCB1  CB  CG    110.63  3.000
 PRI  CA    CB  CG    103.84  3.000
 PRI  HCG2  CG  HCG1  107.45  3.000
 PRI  HCG2  CG  CD    111.67  3.000
 PRI  HCG1  CG  CD    110.58  3.000
 PRI  HCG2  CG  CB    112.36  3.000
 PRI  HCG1  CG  CB    110.24  3.000
 PRI  CD    CG  CB    104.57  3.000
 PRI  HO'T  C   CA    113.62  3.000
 PRI  HO'T  C   OT1   121.07  3.000
 PRI  CA    C   OT1   125.31  3.000
 PRI  HN    N   CA    112.01  3.000
 PRI  HN    N   CD    112.20  3.000
 PRI  CA    N   CD    105.05  3.000
 PRI  HCD2  CD  HCD1  107.41  3.000
 PRI  HCD2  CD  N     112.68  3.000
 PRI  HCD1  CD  N     111.12  3.000
 PRI  HCD2  CD  CG    109.90  3.000
 PRI  HCD1  CD  CG    112.92  3.000
 PRI  N     CD  CG    102.88  3.000
 PRI  HCA   CA  N     113.45  3.000
 PRI  HCA   CA  C     106.03  3.000
 PRI  N     CA  C     114.13  3.000
 PRI  HCA   CA  CB    107.82  3.000
 PRI  N     CA  CB    103.72  3.000
 PRI  C     CA  CB    111.63  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
 PRI  Var_01  N   CD  CG  CB   28.14  30.0  1
 PRI  Var_02  CA  N   CD  CG  -44.59  30.0  1
 PRI  Var_03  CA  CB  CG  CD   -3.15  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
 PRI  chir_01  CA  CB  C  N  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
 PRI  plan-1  C     0.020
 PRI  plan-1  OT1   0.020
 PRI  plan-1  CA    0.020
 PRI  plan-1  HO'T  0.020

