# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 16:02:20 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: (3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1ccc(cc1)N2C[C@H](CC2=O)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
 GF7  GF7  '(3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid'  ligand  31  18  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GF7
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
 GF7  O18   O  O     0  -0.401  -5.4678  -0.6285  -0.2740
 GF7  C16   C  C     0   0.366  -4.7381   0.3303  -0.1181
 GF7  C17   C  CH3   0  -0.802  -5.2965   1.7157   0.0585
 GF7  C9    C  CR6   0  -0.043  -3.2628   0.1611  -0.1008
 GF7  C8    C  CR16  0  -0.258  -2.7114  -1.1079  -0.2874
 GF7  C7    C  CR16  0  -0.287  -1.3465  -1.3126  -0.2765
 GF7  C10   C  CR16  0  -0.275  -2.3916   1.2312   0.0878
 GF7  C11   C  CR16  0  -0.316  -1.0216   1.0419   0.1025
 GF7  C6    C  CR6   0   0.378  -0.4782  -0.2329  -0.0721
 GF7  N1    N  NT    0  -0.587   0.9091  -0.3856  -0.0703
 GF7  C2    C  C     0   0.541   1.5943  -1.5071   0.3200
 GF7  O12   O  O     0  -0.452   1.1044  -2.5604   0.6646
 GF7  C5    C  CH2   0  -0.261   1.7921   0.7556  -0.2866
 GF7  C4    C  CH1   0  -0.434   3.1382   0.0912  -0.5454
 GF7  C3    C  CH2   0  -0.583   3.0696  -1.1860   0.2875
 GF7  C13   C  C     0   0.576   4.3117   0.9849  -0.2596
 GF7  O14   O  O     0  -0.433   4.2362   2.1670  -0.0392
 GF7  O15   O  OH1   0  -0.588   5.4540   0.3151  -0.3047
 GF7  H17   H  HCH3  0   0.270  -6.3834   1.6913   0.0402
 GF7  H17A  H  HCH3  0   0.267  -4.9704   2.1520   1.0042
 GF7  H17B  H  HCH3  0   0.268  -4.9472   2.3775  -0.7358
 GF7  H8    H  HCR6  0   0.266  -3.3616  -1.9565  -0.4541
 GF7  H7    H  HCR6  0   0.279  -0.9661  -2.3066  -0.4464
 GF7  H10   H  HCR6  0   0.267  -2.7671   2.2353   0.2343
 GF7  H11   H  HCR6  0   0.287  -0.3820   1.8987   0.2617
 GF7  H5    H  HCH2  0   0.281   1.4489   1.3481  -1.1333
 GF7  H5A   H  HCH2  0   0.265   1.8200   1.3981   0.5971
 GF7  H4    H  HCH1  0   0.327   3.1974  -0.1872  -1.6034
 GF7  H3    H  HCH2  0   0.297   3.4011  -1.0243   1.3180
 GF7  H3A   H  HCH2  0   0.299   3.6412  -2.0184  -0.1184
 GF7  HO15  H  HOH1  0   0.486   6.1993   0.9124  -0.1386

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
 GF7  O18  C16   double    1.215  0.020  1.215
 GF7  C16  C9    single    1.485  0.020  1.485
 GF7  C16  C17   single    1.504  0.020  1.504
 GF7  C17  H17   single    0.970  0.020  1.090
 GF7  C17  H17A  single    0.970  0.020  1.090
 GF7  C17  H17B  single    0.970  0.020  1.090
 GF7  C10  C9    aromatic  1.393  0.020  1.393
 GF7  C9   C8    aromatic  1.396  0.020  1.396
 GF7  C8   C7    aromatic  1.380  0.020  1.380
 GF7  C8   H8    single    0.930  0.020  1.080
 GF7  C6   C7    aromatic  1.401  0.020  1.401
 GF7  C7   H7    single    0.930  0.020  1.080
 GF7  C10  C11   aromatic  1.383  0.020  1.383
 GF7  C10  H10   single    0.930  0.020  1.080
 GF7  C11  C6    aromatic  1.397  0.020  1.397
 GF7  C11  H11   single    0.930  0.020  1.080
 GF7  C6   N1    single    1.396  0.020  1.396
 GF7  C2   N1    single    1.371  0.020  1.371
 GF7  N1   C5    single    1.459  0.020  1.459
 GF7  O12  C2    double    1.212  0.020  1.212
 GF7  C2   C3    single    1.510  0.020  1.510
 GF7  C5   C4    single    1.523  0.020  1.523
 GF7  C5   H5    single    0.970  0.020  1.090
 GF7  C5   H5A   single    0.970  0.020  1.090
 GF7  C3   C4    single    1.526  0.020  1.526
 GF7  C4   C13   single    1.502  0.020  1.502
 GF7  C4   H4    single    0.970  0.020  1.090
 GF7  C3   H3    single    0.970  0.020  1.090
 GF7  C3   H3A   single    0.970  0.020  1.090
 GF7  C13  O14   double    1.205  0.020  1.205
 GF7  C13  O15   single    1.325  0.020  1.325
 GF7  O15  HO15  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
 GF7  C9    C16  C17   118.19  3.000
 GF7  C17   C16  O18   121.27  3.000
 GF7  C9    C16  O18   120.55  3.000
 GF7  H17B  C17  H17A  107.02  3.000
 GF7  H17B  C17  H17   108.74  3.000
 GF7  H17A  C17  H17   108.80  3.000
 GF7  H17B  C17  C16   110.75  3.000
 GF7  H17A  C17  C16   111.04  3.000
 GF7  H17   C17  C16   110.39  3.000
 GF7  C10   C9   C8    118.00  3.000
 GF7  C8    C9   C16   119.62  3.000
 GF7  C10   C9   C16   122.38  3.000
 GF7  H8    C8   C7    118.63  3.000
 GF7  H8    C8   C9    119.75  3.000
 GF7  C7    C8   C9    121.62  3.000
 GF7  H7    C7   C6    121.01  3.000
 GF7  H7    C7   C8    118.98  3.000
 GF7  C6    C7   C8    120.00  3.000
 GF7  H10   C10  C11   117.99  3.000
 GF7  H10   C10  C9    120.95  3.000
 GF7  C11   C10  C9    121.05  3.000
 GF7  H11   C11  C6    120.77  3.000
 GF7  H11   C11  C10   118.62  3.000
 GF7  C6    C11  C10   120.60  3.000
 GF7  N1    C6   C11   119.11  3.000
 GF7  N1    C6   C7    122.14  3.000
 GF7  C11   C6   C7    118.73  3.000
 GF7  C5    N1   C2    112.31  3.000
 GF7  C5    N1   C6    121.05  3.000
 GF7  C2    N1   C6    125.92  3.000
 GF7  C3    C2   O12   125.87  3.000
 GF7  C3    C2   N1    107.94  3.000
 GF7  O12   C2   N1    126.16  3.000
 GF7  H5A   C5   H5    108.48  3.000
 GF7  H5A   C5   C4    111.79  3.000
 GF7  H5    C5   C4    112.56  3.000
 GF7  H5A   C5   N1    110.82  3.000
 GF7  H5    C5   N1    110.49  3.000
 GF7  C4    C5   N1    102.64  3.000
 GF7  H4    C4   C13   107.01  3.000
 GF7  H4    C4   C3    108.46  3.000
 GF7  C13   C4   C3    115.41  3.000
 GF7  H4    C4   C5    108.82  3.000
 GF7  C13   C4   C5    113.48  3.000
 GF7  C3    C4   C5    103.45  3.000
 GF7  H3A   C3   H3    107.75  3.000
 GF7  H3A   C3   C4    114.39  3.000
 GF7  H3    C3   C4    112.12  3.000
 GF7  H3A   C3   C2    111.00  3.000
 GF7  H3    C3   C2    107.88  3.000
 GF7  C4    C3   C2    103.51  3.000
 GF7  O15   C13  O14   123.79  3.000
 GF7  O15   C13  C4    111.49  3.000
 GF7  O14   C13  C4    124.71  3.000
 GF7  HO15  O15  C13   110.22  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
 GF7  CONST_01  C6    C11  C10  C9      0.00   0.0  0
 GF7  CONST_02  C6    C7   C8   C9      0.00   0.0  0
 GF7  CONST_03  C11   C10  C9   C8      0.00   0.0  0
 GF7  CONST_04  C11   C6   C7   C8      0.00   0.0  0
 GF7  CONST_05  C10   C9   C8   C7      0.00   0.0  0
 GF7  CONST_06  C10   C11  C6   C7      0.00   0.0  0
 GF7  CONST_07  N1    C6   C7   C8    180.00   0.0  0
 GF7  CONST_08  N1    C6   C11  C10   180.00   0.0  0
 GF7  CONST_09  C3    C2   N1   C6    180.00   0.0  0
 GF7  CONST_10  C3    C2   N1   C5      0.00   0.0  0
 GF7  CONST_11  C11   C10  C9   C16   180.00   0.0  0
 GF7  CONST_12  C7    C8   C9   C16   180.00   0.0  0
 GF7  CONST_13  O12   C2   N1   C6      0.00   0.0  0
 GF7  CONST_14  C5    N1   C2   O12   180.00   0.0  0
 GF7  CONST_15  H11   C11  C10  C9    180.00   0.0  0
 GF7  CONST_16  H7    C7   C8   C9    180.00   0.0  0
 GF7  CONST_17  H10   C10  C9   C8    180.00   0.0  0
 GF7  CONST_18  H8    C8   C9   C10   180.00   0.0  0
 GF7  CONST_19  HO15  O15  C13  C4    180.00   0.0  0
 GF7  Var_01    C2    N1   C6   C7    -30.41  30.0  2
 GF7  Var_02    C4    C5   N1   C6   -166.55  30.0  1
 GF7  Var_03    C4    C3   C2   N1    -15.96  30.0  1
 GF7  Var_04    C10   C9   C16  O18  -179.37  30.0  2
 GF7  Var_05    H17   C17  C16  C9   -179.16  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
 GF7  chir_01  C4  C5  C3  C13  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
 GF7  plan-1  C16   0.020
 GF7  plan-1  C9    0.020
 GF7  plan-1  C8    0.020
 GF7  plan-1  C7    0.020
 GF7  plan-1  C10   0.020
 GF7  plan-1  C11   0.020
 GF7  plan-1  C6    0.020
 GF7  plan-1  N1    0.020
 GF7  plan-1  H8    0.020
 GF7  plan-1  H7    0.020
 GF7  plan-1  H10   0.020
 GF7  plan-1  H11   0.020
 GF7  plan-2  C6    0.020
 GF7  plan-2  N1    0.020
 GF7  plan-2  C2    0.020
 GF7  plan-2  O12   0.020
 GF7  plan-2  C5    0.020
 GF7  plan-2  C3    0.020
 GF7  plan-3  C4    0.020
 GF7  plan-3  C13   0.020
 GF7  plan-3  O14   0.020
 GF7  plan-3  O15   0.020
 GF7  plan-3  HO15  0.020
 GF7  plan-4  O18   0.020
 GF7  plan-4  C16   0.020
 GF7  plan-4  C17   0.020
 GF7  plan-4  C9    0.020

