# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 12:00:53 2021
#   Inital geometry file: a 57 line input string
#   Ligand name: (3~{R})-1-ethanoylpyrrolidine-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1CC[C@H](C1)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
 LXQ  LXQ  '(3~{R})-1-ethanoylpyrrolidine-3-carboxylic acid'  ligand  22  11  .  2022-03-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LXQ
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
 LXQ  C02  C  C     0   0.512  16.2602  -4.9903   -9.6475
 LXQ  C03  C  CH3   0  -0.795  16.7134  -4.8308   -8.2175
 LXQ  C05  C  CH2   0  -0.260  16.6137  -4.3672  -11.9897
 LXQ  C06  C  CH2   0  -0.472  17.4954  -3.2937  -12.6154
 LXQ  C07  C  CR15  0  -0.423  18.7168  -3.2851  -11.7066
 LXQ  C08  C  C     0   0.564  19.5931  -2.0712  -11.8363
 LXQ  C11  C  CH2   0  -0.240  18.1203  -3.4766  -10.3079
 LXQ  N04  N  NR5   0  -0.460  16.9591  -4.3112  -10.5734
 LXQ  O01  O  O     0  -0.511  15.3113  -5.7025   -9.9570
 LXQ  O09  O  OH1   0  -0.592  20.4976  -2.0169  -10.8660
 LXQ  O10  O  O     0  -0.434  19.5106  -1.2512  -12.7150
 LXQ  H1   H  HCH3  0   0.266  15.9967  -5.3031   -7.5505
 LXQ  H2   H  HCH3  0   0.268  17.6869  -5.3006   -8.0637
 LXQ  H3   H  HCH3  0   0.261  16.8151  -3.7818   -7.9360
 LXQ  H4   H  HCH2  0   0.251  15.5524  -4.1740  -12.1449
 LXQ  H5   H  HCH2  0   0.241  16.8352  -5.3562  -12.4002
 LXQ  H6   H  HCH2  0   0.265  17.7381  -3.5164  -13.6529
 LXQ  H7   H  HCH2  0   0.250  16.9930  -2.3248  -12.5873
 LXQ  H8   H  HCR5  0   0.309  19.3430  -4.1572  -11.9314
 LXQ  H9   H  HCH2  0   0.268  18.8198  -3.9623   -9.6285
 LXQ  H10  H  HCH2  0   0.250  17.8253  -2.5190   -9.8657
 LXQ  H11  H  HOH1  0   0.484  21.0579  -1.2325  -10.9689

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
 LXQ  O10  C08  double  1.205  0.020  1.205
 LXQ  C06  C05  single  1.524  0.020  1.524
 LXQ  C06  C07  single  1.522  0.020  1.522
 LXQ  C05  N04  single  1.459  0.020  1.459
 LXQ  C08  C07  single  1.503  0.020  1.503
 LXQ  C08  O09  single  1.328  0.020  1.328
 LXQ  C07  C11  single  1.533  0.020  1.533
 LXQ  N04  C11  single  1.454  0.020  1.454
 LXQ  N04  C02  single  1.344  0.020  1.344
 LXQ  O01  C02  double  1.226  0.020  1.226
 LXQ  C02  C03  single  1.509  0.020  1.509
 LXQ  C03  H1   single  0.970  0.020  1.090
 LXQ  C03  H2   single  0.970  0.020  1.090
 LXQ  C03  H3   single  0.970  0.020  1.090
 LXQ  C05  H4   single  0.970  0.020  1.090
 LXQ  C05  H5   single  0.970  0.020  1.090
 LXQ  C06  H6   single  0.970  0.020  1.090
 LXQ  C06  H7   single  0.970  0.020  1.090
 LXQ  C07  H8   single  0.970  0.020  1.090
 LXQ  C11  H9   single  0.970  0.020  1.090
 LXQ  C11  H10  single  0.970  0.020  1.090
 LXQ  O09  H11  single  0.850  0.020  0.980

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
 LXQ  O01  C02  N04  121.46  3.000
 LXQ  O01  C02  C03  122.22  3.000
 LXQ  N04  C02  C03  116.32  3.000
 LXQ  H3   C03  H2   107.12  3.000
 LXQ  H3   C03  H1   108.72  3.000
 LXQ  H2   C03  H1   108.33  3.000
 LXQ  H3   C03  C02  111.98  3.000
 LXQ  H2   C03  C02  110.85  3.000
 LXQ  H1   C03  C02  109.73  3.000
 LXQ  H5   C05  H4   107.71  3.000
 LXQ  H5   C05  N04  110.56  3.000
 LXQ  H4   C05  N04  111.23  3.000
 LXQ  H5   C05  C06  111.46  3.000
 LXQ  H4   C05  C06  112.34  3.000
 LXQ  N04  C05  C06  103.57  3.000
 LXQ  H7   C06  H6   107.98  3.000
 LXQ  H7   C06  C07  110.41  3.000
 LXQ  H6   C06  C07  113.03  3.000
 LXQ  H7   C06  C05  110.39  3.000
 LXQ  H6   C06  C05  112.11  3.000
 LXQ  C07  C06  C05  102.89  3.000
 LXQ  H8   C07  C11  108.05  3.000
 LXQ  H8   C07  C08  106.95  3.000
 LXQ  C11  C07  C08  114.00  3.000
 LXQ  H8   C07  C06  109.34  3.000
 LXQ  C11  C07  C06  103.41  3.000
 LXQ  C08  C07  C06  114.89  3.000
 LXQ  O10  C08  O09  123.50  3.000
 LXQ  O09  C08  C07  111.54  3.000
 LXQ  O10  C08  C07  124.95  3.000
 LXQ  H10  C11  H9   108.12  3.000
 LXQ  H10  C11  N04  111.12  3.000
 LXQ  H9   C11  N04  111.76  3.000
 LXQ  H10  C11  C07  111.34  3.000
 LXQ  H9   C11  C07  112.02  3.000
 LXQ  N04  C11  C07  102.46  3.000
 LXQ  C11  N04  C05  112.85  3.000
 LXQ  C11  N04  C02  125.39  3.000
 LXQ  C05  N04  C02  121.75  3.000
 LXQ  H11  O09  C08  110.44  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
 LXQ  CONST_01  C05  N04  C02  C03  180.00   0.0  0
 LXQ  CONST_02  C11  N04  C02  C03    0.00   0.0  0
 LXQ  CONST_03  O01  C02  N04  C05    0.00   0.0  0
 LXQ  CONST_04  O01  C02  N04  C11  180.00   0.0  0
 LXQ  CONST_05  H11  O09  C08  C07  180.00   0.0  0
 LXQ  Var_01    C07  C11  N04  C05  -14.06  30.0  1
 LXQ  Var_02    C11  N04  C05  C06   -9.91  30.0  1
 LXQ  Var_03    N04  C05  C06  C07   29.83  30.0  1
 LXQ  Var_04    H1   C03  C02  N04  171.89  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
 LXQ  chir_01  C07  C06  C08  C11  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
 LXQ  plan-1  C02  0.020
 LXQ  plan-1  C03  0.020
 LXQ  plan-1  C05  0.020
 LXQ  plan-1  C11  0.020
 LXQ  plan-1  N04  0.020
 LXQ  plan-1  O01  0.020
 LXQ  plan-2  C07  0.020
 LXQ  plan-2  C08  0.020
 LXQ  plan-2  O09  0.020
 LXQ  plan-2  O10  0.020
 LXQ  plan-2  H11  0.020

