# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 07:10:38 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: methyl (2~{S},4~{R})-1-(furan-2-ylcarbonyl)-4-oxidanyl-pyrrolidine-2-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c2occc2
#
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
 GQJ  GQJ  'methyl (2~{S},4~{R})-1-(furan-2-ylcarbonyl)-4-oxidanyl-pyrrolidine-2-carboxylate'  ligand  30  17  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_GQJ
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
 GQJ  C10  C  C     0   0.520   0.6922   0.5597  -0.4287
 GQJ  C13  C  CR15  0  -0.341   4.2761   1.2046   0.0080
 GQJ  C01  C  CH3   0  -0.426  -4.0685   2.0708   0.2204
 GQJ  C03  C  C     0   0.589  -2.1504   0.7156   0.3612
 GQJ  C04  C  CR15  0  -0.159  -1.4599  -0.4775  -0.2644
 GQJ  C05  C  CH2   0  -0.498  -1.9479  -1.7863   0.3734
 GQJ  C06  C  CR15  0  -0.011  -0.7390  -2.6965   0.2496
 GQJ  C08  C  CH2   0  -0.288   0.4104  -1.7501   0.5832
 GQJ  C11  C  CR5   0   0.214   2.1254   0.6474  -0.1193
 GQJ  C12  C  CR15  0  -0.310   3.0560   1.4757  -0.6664
 GQJ  C14  C  CR15  0   0.024   3.9913   0.2411   0.9192
 GQJ  N09  N  NR5   0  -0.496  -0.0378  -0.4770   0.0214
 GQJ  O02  O  O2    0  -0.450  -3.2509   1.0224  -0.3030
 GQJ  O07  O  OH1   0  -0.668  -0.6827  -3.1556  -1.0804
 GQJ  O15  O  O     0  -0.405   2.6962  -0.1029   0.8493
 GQJ  O16  O  O     0  -0.492   0.1807   1.4581  -1.0910
 GQJ  O17  O  O     0  -0.444  -1.7842   1.2679   1.3655
 GQJ  H1   H  HCR5  0   0.274   5.2347   1.6675  -0.1579
 GQJ  H2   H  HCH3  0   0.242  -4.4414   1.8252   1.2144
 GQJ  H3   H  HCH3  0   0.242  -3.5243   3.0138   0.2620
 GQJ  H4   H  HCH3  0   0.254  -4.9049   2.1677  -0.4649
 GQJ  H5   H  HCR5  0   0.290  -1.6444  -0.4829  -1.3418
 GQJ  H6   H  HCH2  0   0.268  -2.1754  -1.6409   1.4313
 GQJ  H7   H  HCH2  0   0.281  -2.8371  -2.1802  -0.1157
 GQJ  H8   H  HCR5  0   0.251  -0.7753  -3.5259   0.9643
 GQJ  H9   H  HCH2  0   0.253   0.5424  -1.6841   1.6653
 GQJ  H10  H  HCH2  0   0.269   1.3476  -2.0838   0.1408
 GQJ  H11  H  HCR5  0   0.273   2.8924   2.1910  -1.4553
 GQJ  H12  H  HCR5  0   0.289   4.5873  -0.2721   1.6563
 GQJ  H13  H  HOH1  0   0.456   0.1054  -3.6977  -1.1861

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
 GQJ  C13  C12  aromatic  1.420  0.020  1.420
 GQJ  C13  C14  aromatic  1.356  0.020  1.356
 GQJ  C12  C11  aromatic  1.361  0.020  1.361
 GQJ  C14  O15  aromatic  1.342  0.020  1.342
 GQJ  O16  C10  double    1.228  0.020  1.228
 GQJ  C11  C10  single    1.469  0.020  1.469
 GQJ  C11  O15  aromatic  1.352  0.020  1.352
 GQJ  C10  N09  single    1.345  0.020  1.345
 GQJ  C01  O02  single    1.429  0.020  1.429
 GQJ  O02  C03  single    1.322  0.020  1.322
 GQJ  O17  C03  double    1.203  0.020  1.203
 GQJ  C03  C04  single    1.514  0.020  1.514
 GQJ  N09  C04  single    1.451  0.020  1.451
 GQJ  N09  C08  single    1.462  0.020  1.462
 GQJ  C04  C05  single    1.536  0.020  1.536
 GQJ  C08  C06  single    1.526  0.020  1.526
 GQJ  C05  C06  single    1.518  0.020  1.518
 GQJ  O07  C06  single    1.408  0.020  1.408
 GQJ  C13  H1   single    0.930  0.020  1.080
 GQJ  C01  H2   single    0.970  0.020  1.090
 GQJ  C01  H3   single    0.970  0.020  1.090
 GQJ  C01  H4   single    0.970  0.020  1.090
 GQJ  C04  H5   single    0.970  0.020  1.090
 GQJ  C05  H6   single    0.970  0.020  1.090
 GQJ  C05  H7   single    0.970  0.020  1.090
 GQJ  C06  H8   single    0.970  0.020  1.090
 GQJ  C08  H9   single    0.970  0.020  1.090
 GQJ  C08  H10  single    0.970  0.020  1.090
 GQJ  C12  H11  single    0.930  0.020  1.080
 GQJ  C14  H12  single    0.930  0.020  1.080
 GQJ  O07  H13  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
 GQJ  O16  C10  N09  121.22  3.000
 GQJ  N09  C10  C11  120.33  3.000
 GQJ  O16  C10  C11  118.45  3.000
 GQJ  H1   C13  C14  126.55  3.000
 GQJ  H1   C13  C12  127.54  3.000
 GQJ  C14  C13  C12  105.92  3.000
 GQJ  H4   C01  H3   109.37  3.000
 GQJ  H4   C01  H2   109.40  3.000
 GQJ  H3   C01  H2   109.34  3.000
 GQJ  H4   C01  O02  105.97  3.000
 GQJ  H3   C01  O02  111.30  3.000
 GQJ  H2   C01  O02  111.39  3.000
 GQJ  O17  C03  O02  124.50  3.000
 GQJ  O17  C03  C04  124.60  3.000
 GQJ  O02  C03  C04  110.80  3.000
 GQJ  H5   C04  N09  111.08  3.000
 GQJ  H5   C04  C05  110.58  3.000
 GQJ  N09  C04  C05  103.29  3.000
 GQJ  H5   C04  C03  109.53  3.000
 GQJ  C05  C04  C03  110.80  3.000
 GQJ  N09  C04  C03  111.44  3.000
 GQJ  H7   C05  H6   108.26  3.000
 GQJ  H7   C05  C06  113.38  3.000
 GQJ  H6   C05  C06  108.95  3.000
 GQJ  H7   C05  C04  112.42  3.000
 GQJ  H6   C05  C04  110.80  3.000
 GQJ  C06  C05  C04  102.95  3.000
 GQJ  H8   C06  O07  111.76  3.000
 GQJ  H8   C06  C08  110.61  3.000
 GQJ  O07  C06  C08  112.24  3.000
 GQJ  H8   C06  C05  111.98  3.000
 GQJ  O07  C06  C05  107.72  3.000
 GQJ  C08  C06  C05  102.13  3.000
 GQJ  H10  C08  H9   108.49  3.000
 GQJ  H10  C08  N09  112.00  3.000
 GQJ  H9   C08  N09  111.42  3.000
 GQJ  H10  C08  C06  111.68  3.000
 GQJ  H9   C08  C06  110.19  3.000
 GQJ  N09  C08  C06  103.01  3.000
 GQJ  O15  C11  C12  109.71  3.000
 GQJ  O15  C11  C10  122.00  3.000
 GQJ  C12  C11  C10  128.24  3.000
 GQJ  H11  C12  C11  126.49  3.000
 GQJ  H11  C12  C13  127.22  3.000
 GQJ  C11  C12  C13  106.29  3.000
 GQJ  H12  C14  O15  116.57  3.000
 GQJ  H12  C14  C13  132.96  3.000
 GQJ  O15  C14  C13  110.47  3.000
 GQJ  C08  N09  C04  112.09  3.000
 GQJ  C08  N09  C10  129.29  3.000
 GQJ  C04  N09  C10  117.79  3.000
 GQJ  C03  O02  C01  117.56  3.000
 GQJ  H13  O07  C06  108.67  3.000
 GQJ  C14  O15  C11  107.62  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
 GQJ  CONST_01  O15  C11  C12  C13    0.00   0.0  0
 GQJ  CONST_02  C11  O15  C14  C13    0.00   0.0  0
 GQJ  CONST_03  C14  C13  C12  C11    0.00   0.0  0
 GQJ  CONST_04  O15  C14  C13  C12    0.00   0.0  0
 GQJ  CONST_05  C14  O15  C11  C12    0.00   0.0  0
 GQJ  CONST_06  C13  C12  C11  C10  180.00   0.0  0
 GQJ  CONST_07  C14  O15  C11  C10  180.00   0.0  0
 GQJ  CONST_08  C11  C10  N09  C04  180.00   0.0  0
 GQJ  CONST_09  C11  C10  N09  C08    0.00   0.0  0
 GQJ  CONST_10  H1   C13  C12  C11  180.00   0.0  0
 GQJ  CONST_11  H12  C14  O15  C11  180.00   0.0  0
 GQJ  CONST_12  H11  C12  C13  C14  180.00   0.0  0
 GQJ  CONST_13  O16  C10  N09  C04    0.00   0.0  0
 GQJ  CONST_14  O16  C10  N09  C08  180.00   0.0  0
 GQJ  Var_01    C06  C08  N09  C04   16.31  30.0  1
 GQJ  Var_02    N09  C10  C11  C12  167.59  30.0  2
 GQJ  Var_03    C04  C03  O02  C01  175.68  30.0  3
 GQJ  Var_04    H2   C01  O02  C03  -61.45  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
 GQJ  chir_01  C04  C03  N09  C05  negativ
 GQJ  chir_02  C06  O07  C05  C08  positiv

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
 GQJ  plan-1  C10  0.020
 GQJ  plan-1  C13  0.020
 GQJ  plan-1  C11  0.020
 GQJ  plan-1  C12  0.020
 GQJ  plan-1  C14  0.020
 GQJ  plan-1  O15  0.020
 GQJ  plan-1  H1   0.020
 GQJ  plan-1  H11  0.020
 GQJ  plan-1  H12  0.020
 GQJ  plan-2  C10  0.020
 GQJ  plan-2  C04  0.020
 GQJ  plan-2  C08  0.020
 GQJ  plan-2  C11  0.020
 GQJ  plan-2  N09  0.020
 GQJ  plan-2  O16  0.020
 GQJ  plan-3  C03  0.020
 GQJ  plan-3  C04  0.020
 GQJ  plan-3  O02  0.020
 GQJ  plan-3  O17  0.020

