# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 22:03:40 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1cccc(c1)N2CCCC2=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
 T7Y  T7Y  N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide  ligand  30  16  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T7Y
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
 T7Y  N1   N  NR5   0  -0.582   2.0574  -0.2442   0.0890
 T7Y  C4   C  CR16  0  -0.239  -0.5533   2.3347   0.4990
 T7Y  C5   C  CR16  0  -0.315   0.7063   1.7688   0.4099
 T7Y  C6   C  CR6   0   0.386   0.8133   0.3978   0.1665
 T7Y  C7   C  CR16  0  -0.451  -0.3443  -0.3612   0.0315
 T7Y  C8   C  CH2   0  -0.288   2.2055  -1.6661   0.3851
 T7Y  C10  C  CH2   0  -0.586   4.2538  -0.7807  -0.4589
 T7Y  C    C  CH3   0  -0.790  -4.8862  -1.6104  -0.1688
 T7Y  O    O  O     0  -0.466  -4.4983   0.7204   0.2399
 T7Y  C1   C  C     0   0.503  -4.0309  -0.3842   0.0320
 T7Y  C11  C  CR5   0   0.527   3.1921   0.2945  -0.4506
 T7Y  C2   C  CR6   0   0.412  -1.6107   0.2198   0.1290
 T7Y  C3   C  CR16  0  -0.336  -1.7168   1.5900   0.3631
 T7Y  C9   C  CH2   0  -0.476   3.7164  -1.8423   0.4893
 T7Y  O1   O  O     0  -0.469   3.3126   1.4253  -0.8779
 T7Y  H4   H  HCR6  0   0.260  -0.6372   3.3968   0.6902
 T7Y  H5   H  HCR6  0   0.267   1.5808   2.3843   0.5457
 T7Y  H6   H  HCR6  0   0.284  -0.2741  -1.4249  -0.1598
 T7Y  H8   H  HCH2  0   0.265   1.6825  -1.9209   1.3068
 T7Y  H7   H  HCH2  0   0.250   1.7896  -2.2762  -0.4220
 T7Y  H12  H  HCH2  0   0.279   4.3418  -1.1588  -1.4819
 T7Y  H11  H  HCH2  0   0.280   5.2242  -0.3736  -0.1779
 T7Y  H2   H  HNH1  0   0.418  -2.4479  -1.6065  -0.2036
 T7Y  H    H  HCH3  0   0.275  -4.7859  -2.2823   0.6852
 T7Y  H13  H  HCH3  0   0.267  -5.9304  -1.3263  -0.2656
 T7Y  H1   H  HCH3  0   0.266  -4.5866  -2.1653  -1.0581
 T7Y  H3   H  HCR6  0   0.279  -2.6744   2.0746   0.4480
 T7Y  H10  H  HCH2  0   0.254   4.0460  -1.6402   1.5093
 T7Y  H9   H  HCH2  0   0.262   4.0255  -2.8522   0.2288
 T7Y  N    N  NH1   0  -0.735  -2.6964  -0.6446  -0.0279

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
 T7Y  C1   C    single    1.509  0.020  1.509
 T7Y  C1   O    double    1.217  0.020  1.217
 T7Y  N    C1   single    1.361  0.020  1.361
 T7Y  C2   N    single    1.397  0.020  1.397
 T7Y  C3   C2   aromatic  1.394  0.020  1.394
 T7Y  C4   C3   aromatic  1.388  0.020  1.388
 T7Y  C5   C4   aromatic  1.384  0.020  1.384
 T7Y  C6   C5   aromatic  1.397  0.020  1.397
 T7Y  C6   C7   aromatic  1.391  0.020  1.391
 T7Y  C7   C2   aromatic  1.397  0.020  1.397
 T7Y  N1   C6   single    1.402  0.020  1.402
 T7Y  C8   N1   single    1.460  0.020  1.460
 T7Y  C9   C8   single    1.525  0.020  1.525
 T7Y  C10  C9   single    1.521  0.020  1.521
 T7Y  C11  C10  single    1.511  0.020  1.511
 T7Y  C11  N1   single    1.367  0.020  1.367
 T7Y  O1   C11  double    1.215  0.020  1.215
 T7Y  C4   H4   single    0.930  0.020  1.080
 T7Y  C5   H5   single    0.930  0.020  1.080
 T7Y  C7   H6   single    0.930  0.020  1.080
 T7Y  C8   H8   single    0.970  0.020  1.090
 T7Y  C8   H7   single    0.970  0.020  1.090
 T7Y  C10  H12  single    0.970  0.020  1.090
 T7Y  C10  H11  single    0.970  0.020  1.090
 T7Y  N    H2   single    0.860  0.020  1.020
 T7Y  C    H    single    0.970  0.020  1.090
 T7Y  C    H13  single    0.970  0.020  1.090
 T7Y  C    H1   single    0.970  0.020  1.090
 T7Y  C3   H3   single    0.930  0.020  1.080
 T7Y  C9   H10  single    0.970  0.020  1.090
 T7Y  C9   H9   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
 T7Y  C11  N1   C8   112.31  3.000
 T7Y  C11  N1   C6   125.31  3.000
 T7Y  C8   N1   C6   121.65  3.000
 T7Y  H4   C4   C3   118.60  3.000
 T7Y  H4   C4   C5   118.90  3.000
 T7Y  C3   C4   C5   122.50  3.000
 T7Y  H5   C5   C6   121.36  3.000
 T7Y  H5   C5   C4   119.79  3.000
 T7Y  C6   C5   C4   118.84  3.000
 T7Y  C7   C6   C5   119.27  3.000
 T7Y  C7   C6   N1   118.90  3.000
 T7Y  C5   C6   N1   121.81  3.000
 T7Y  H6   C7   C2   118.66  3.000
 T7Y  H6   C7   C6   119.94  3.000
 T7Y  C2   C7   C6   121.40  3.000
 T7Y  H7   C8   H8   108.13  3.000
 T7Y  H7   C8   C9   111.27  3.000
 T7Y  H8   C8   C9   113.00  3.000
 T7Y  H7   C8   N1   110.79  3.000
 T7Y  H8   C8   N1   110.52  3.000
 T7Y  C9   C8   N1   103.12  3.000
 T7Y  H11  C10  H12  107.37  3.000
 T7Y  H11  C10  C9   114.50  3.000
 T7Y  H12  C10  C9   111.72  3.000
 T7Y  H11  C10  C11  111.01  3.000
 T7Y  H12  C10  C11  107.91  3.000
 T7Y  C9   C10  C11  104.18  3.000
 T7Y  H1   C    H13  108.94  3.000
 T7Y  H1   C    H    107.44  3.000
 T7Y  H13  C    H    108.61  3.000
 T7Y  H1   C    C1   111.50  3.000
 T7Y  H13  C    C1   110.13  3.000
 T7Y  H    C    C1   110.13  3.000
 T7Y  O    C1   C    122.87  3.000
 T7Y  O    C1   N    123.89  3.000
 T7Y  C    C1   N    113.24  3.000
 T7Y  O1   C11  C10  126.22  3.000
 T7Y  O1   C11  N1   126.00  3.000
 T7Y  C10  C11  N1   107.76  3.000
 T7Y  C3   C2   N    124.61  3.000
 T7Y  C3   C2   C7   119.31  3.000
 T7Y  N    C2   C7   116.08  3.000
 T7Y  H3   C3   C2   121.56  3.000
 T7Y  H3   C3   C4   119.76  3.000
 T7Y  C2   C3   C4   118.68  3.000
 T7Y  H9   C9   H10  108.06  3.000
 T7Y  H9   C9   C10  113.47  3.000
 T7Y  H10  C9   C10  110.29  3.000
 T7Y  H9   C9   C8   111.87  3.000
 T7Y  H10  C9   C8   110.00  3.000
 T7Y  C10  C9   C8   103.11  3.000
 T7Y  H2   N    C2   114.72  3.000
 T7Y  H2   N    C1   115.57  3.000
 T7Y  C2   N    C1   129.71  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
 T7Y  CONST_01  C7   C2   C3   C4     0.00   0.0  0
 T7Y  CONST_02  C7   C6   C5   C4     0.00   0.0  0
 T7Y  CONST_03  C2   C3   C4   C5     0.00   0.0  0
 T7Y  CONST_04  C2   C7   C6   C5     0.00   0.0  0
 T7Y  CONST_05  C3   C4   C5   C6     0.00   0.0  0
 T7Y  CONST_06  C3   C2   C7   C6     0.00   0.0  0
 T7Y  CONST_07  C4   C5   C6   N1   180.00   0.0  0
 T7Y  CONST_08  C2   C7   C6   N1   180.00   0.0  0
 T7Y  CONST_09  C10  C11  N1   C6   180.00   0.0  0
 T7Y  CONST_10  C10  C11  N1   C8     0.00   0.0  0
 T7Y  CONST_11  N    C2   C3   C4   180.00   0.0  0
 T7Y  CONST_12  N    C2   C7   C6   180.00   0.0  0
 T7Y  CONST_13  O1   C11  N1   C6     0.00   0.0  0
 T7Y  CONST_14  O1   C11  N1   C8   180.00   0.0  0
 T7Y  CONST_15  H5   C5   C6   N1     0.00   0.0  0
 T7Y  CONST_16  H6   C7   C6   N1     0.00   0.0  0
 T7Y  CONST_17  H3   C3   C4   C5   180.00   0.0  0
 T7Y  CONST_18  H4   C4   C5   C6   180.00   0.0  0
 T7Y  CONST_19  C1   N    C2   C7   180.00   0.0  0
 T7Y  CONST_20  C3   C2   N    C1     0.00   0.0  0
 T7Y  CONST_21  H2   N    C2   C7     0.00   0.0  0
 T7Y  CONST_22  C2   N    C1   C    180.00   0.0  0
 T7Y  CONST_23  C2   N    C1   O      0.00   0.0  0
 T7Y  Var_01    C10  C9   C8   N1   -29.99  30.0  1
 T7Y  Var_02    C9   C10  C11  N1   -15.73  30.0  1
 T7Y  Var_03    C8   N1   C6   C5   154.33  30.0  3
 T7Y  Var_04    C9   C8   N1   C6  -167.47  30.0  1
 T7Y  Var_05    C11  C10  C9   C8    28.02  30.0  1
 T7Y  Var_06    H    C    C1   N     68.99  30.0  3

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
 T7Y  plan-1  N1   0.020
 T7Y  plan-1  C4   0.020
 T7Y  plan-1  C5   0.020
 T7Y  plan-1  C6   0.020
 T7Y  plan-1  C7   0.020
 T7Y  plan-1  C2   0.020
 T7Y  plan-1  C3   0.020
 T7Y  plan-1  H4   0.020
 T7Y  plan-1  H5   0.020
 T7Y  plan-1  H6   0.020
 T7Y  plan-1  H3   0.020
 T7Y  plan-1  N    0.020
 T7Y  plan-2  C    0.020
 T7Y  plan-2  O    0.020
 T7Y  plan-2  C1   0.020
 T7Y  plan-2  C2   0.020
 T7Y  plan-2  H2   0.020
 T7Y  plan-2  N    0.020
 T7Y  plan-3  N1   0.020
 T7Y  plan-3  C6   0.020
 T7Y  plan-3  C8   0.020
 T7Y  plan-3  C10  0.020
 T7Y  plan-3  C11  0.020
 T7Y  plan-3  O1   0.020

