# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 15:34:58 2022
#   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  21  11  .  2022-03-22  2022-03-22
;
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   0.500  16.2643  -4.9487   -9.6484
 LXQ  C03  C  CH3    0  -0.789  16.7525  -4.8145   -8.2252
 LXQ  C05  C  CH2    0  -0.258  16.6045  -4.3175  -11.9909
 LXQ  C06  C  CH2    0  -0.468  17.5027  -3.2528  -12.6087
 LXQ  C07  C  CH1    0  -0.417  18.7540  -3.2917  -11.7366
 LXQ  C08  C  C      0   0.425  19.7002  -2.0860  -11.8536
 LXQ  C11  C  CH2    0  -0.237  18.1878  -3.5206  -10.3384
 LXQ  N04  N  NT     0  -0.454  16.9823  -4.3055  -10.5818
 LXQ  O01  O  O      0  -0.512  15.2700  -5.6100   -9.9334
 LXQ  O09  O  OC    -1  -0.603  20.3331  -1.7770  -10.8235
 LXQ  O10  O  O      0  -0.602  19.7768  -1.5451  -12.9737
 LXQ  H1   H  HCH3   0   0.260  16.0547  -5.3025   -7.5495
 LXQ  H2   H  HCH3   0   0.260  17.7333  -5.2769   -8.1005
 LXQ  H3   H  HCH3   0   0.257  16.8523  -3.7691   -7.9290
 LXQ  H4   H  HCH2   0   0.237  15.5426  -4.1022  -12.1154
 LXQ  H5   H  HCH2   0   0.226  16.7931  -5.3022  -12.4299
 LXQ  H6   H  HCH2   0   0.239  17.7039  -3.4498  -13.6603
 LXQ  H7   H  HCH2   0   0.225  17.0242  -2.2720  -12.5427
 LXQ  H8   H  HCH1   0   0.244  19.3302  -4.1848  -12.0146
 LXQ  H9   H  HCH2   0   0.240  18.8853  -4.0519   -9.6907
 LXQ  H10  H  HCH2   0   0.225  17.9435  -2.5707   -9.8519

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  deloc   1.246  0.020  1.246
 LXQ  C06  C05  single  1.524  0.020  1.524
 LXQ  C06  C07  single  1.526  0.020  1.526
 LXQ  C05  N04  single  1.459  0.020  1.459
 LXQ  C08  C07  single  1.537  0.020  1.537
 LXQ  C08  O09  deloc   1.248  0.020  1.248
 LXQ  C07  C11  single  1.526  0.020  1.526
 LXQ  N04  C11  single  1.459  0.020  1.459
 LXQ  N04  C02  single  1.342  0.020  1.342
 LXQ  O01  C02  double  1.228  0.020  1.228
 LXQ  C02  C03  single  1.511  0.020  1.511
 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

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  122.01  3.000
 LXQ  O01  C02  C03  121.90  3.000
 LXQ  N04  C02  C03  116.09  3.000
 LXQ  H3   C03  H2   107.03  3.000
 LXQ  H3   C03  H1   108.67  3.000
 LXQ  H2   C03  H1   108.39  3.000
 LXQ  H3   C03  C02  111.74  3.000
 LXQ  H2   C03  C02  111.13  3.000
 LXQ  H1   C03  C02  109.77  3.000
 LXQ  H5   C05  H4   107.44  3.000
 LXQ  H5   C05  N04  110.50  3.000
 LXQ  H4   C05  N04  111.14  3.000
 LXQ  H5   C05  C06  111.38  3.000
 LXQ  H4   C05  C06  112.93  3.000
 LXQ  N04  C05  C06  103.48  3.000
 LXQ  H7   C06  H6   107.55  3.000
 LXQ  H7   C06  C07  110.33  3.000
 LXQ  H6   C06  C07  113.32  3.000
 LXQ  H7   C06  C05  110.14  3.000
 LXQ  H6   C06  C05  111.97  3.000
 LXQ  C07  C06  C05  103.52  3.000
 LXQ  H8   C07  C11  107.73  3.000
 LXQ  H8   C07  C08  107.20  3.000
 LXQ  C11  C07  C08  114.57  3.000
 LXQ  H8   C07  C06  107.83  3.000
 LXQ  C11  C07  C06  102.90  3.000
 LXQ  C08  C07  C06  116.19  3.000
 LXQ  O10  C08  O09  127.11  3.000
 LXQ  O09  C08  C07  116.33  3.000
 LXQ  O10  C08  C07  116.54  3.000
 LXQ  H10  C11  H9   107.56  3.000
 LXQ  H10  C11  N04  110.88  3.000
 LXQ  H9   C11  N04  111.45  3.000
 LXQ  H10  C11  C07  111.09  3.000
 LXQ  H9   C11  C07  112.34  3.000
 LXQ  N04  C11  C07  103.56  3.000
 LXQ  C11  N04  C05  112.30  3.000
 LXQ  C11  N04  C02  125.73  3.000
 LXQ  C05  N04  C02  121.96  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  Var_01    C07  C11  N04  C05  -12.88  30.0  1
 LXQ  Var_02    C11  N04  C05  C06  -10.79  30.0  1
 LXQ  Var_03    N04  C05  C06  C07   30.01  30.0  1
 LXQ  Var_04    H1   C03  C02  N04  175.31  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

