# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 18:49:09 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 1-(4-methylphenyl)pyrrolidine-2,5-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)N2C(=O)CCC2=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
 LOQ  LOQ  1-(4-methylphenyl)pyrrolidine-2,5-dione  ligand  25  14  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LOQ
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
 LOQ  C4   C  CR6   0   0.305   0.2976   0.0110   0.0152
 LOQ  C5   C  CR16  0  -0.250   0.9919   0.5788  -1.0422
 LOQ  C6   C  CR16  0  -0.304   2.3781   0.5652  -1.0387
 LOQ  C7   C  C     0   0.545  -1.8861  -1.0692  -0.3635
 LOQ  C8   C  CH2   0  -0.593  -3.3362  -0.6939  -0.2081
 LOQ  C10  C  C     0   0.545  -1.8723   1.1196   0.3927
 LOQ  N    N  NT    0  -0.653  -1.1209   0.0201   0.0153
 LOQ  O    O  O     0  -0.421  -1.4266  -2.1172  -0.7394
 LOQ  C1   C  CR6   0   0.106   3.0906  -0.0131   0.0103
 LOQ  C2   C  CR16  0  -0.305   2.3721  -0.5817   1.0603
 LOQ  C3   C  CR16  0  -0.250   0.9856  -0.5699   1.0694
 LOQ  C9   C  CH2   0  -0.593  -3.3270   0.7636   0.2343
 LOQ  O1   O  O     0  -0.422  -1.3997   2.1614   0.7694
 LOQ  H1   H  HCR6  0   0.267   0.4529   1.0231  -1.8690
 LOQ  H2   H  HCR6  0   0.257   2.9123   1.0089  -1.8697
 LOQ  H3   H  HCH2  0   0.303  -3.8581  -0.8572  -1.1508
 LOQ  H4   H  HCH3  0   0.253   4.9678   0.9089   0.4905
 LOQ  H5   H  HCH3  0   0.247   4.9952  -0.8462   0.5742
 LOQ  H6   H  HCH3  0   0.246   4.9957  -0.0328  -0.9922
 LOQ  H7   H  HCR6  0   0.257   2.9014  -1.0417   1.8857
 LOQ  H8   H  HCR6  0   0.268   0.4419  -1.0113   1.8946
 LOQ  H9   H  HCH2  0   0.305  -3.7722   1.4307  -0.5050
 LOQ  H10  H  HCH2  0   0.305  -3.7917  -1.3551   0.5303
 LOQ  H11  H  HCH2  0   0.303  -3.8486   0.9336   1.1759
 LOQ  C    C  CH3   0  -0.720   4.5909  -0.0008   0.0188

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
 LOQ  O1   C10  double    1.204  0.020  1.204
 LOQ  C9   C10  single    1.506  0.020  1.506
 LOQ  C9   C8   single    1.523  0.020  1.523
 LOQ  C10  N    single    1.384  0.020  1.384
 LOQ  C8   C7   single    1.506  0.020  1.506
 LOQ  C5   C6   aromatic  1.386  0.020  1.386
 LOQ  C5   C4   aromatic  1.387  0.020  1.387
 LOQ  N    C7   single    1.384  0.020  1.384
 LOQ  N    C4   single    1.419  0.020  1.419
 LOQ  C6   C1   aromatic  1.394  0.020  1.394
 LOQ  C7   O    double    1.204  0.020  1.204
 LOQ  C4   C3   aromatic  1.386  0.020  1.386
 LOQ  C1   C    single    1.500  0.020  1.500
 LOQ  C1   C2   aromatic  1.394  0.020  1.394
 LOQ  C3   C2   aromatic  1.387  0.020  1.387
 LOQ  C5   H1   single    0.930  0.020  1.080
 LOQ  C6   H2   single    0.930  0.020  1.080
 LOQ  C8   H3   single    0.970  0.020  1.090
 LOQ  C    H4   single    0.970  0.020  1.090
 LOQ  C    H5   single    0.970  0.020  1.090
 LOQ  C    H6   single    0.970  0.020  1.090
 LOQ  C2   H7   single    0.930  0.020  1.080
 LOQ  C3   H8   single    0.930  0.020  1.080
 LOQ  C9   H9   single    0.970  0.020  1.090
 LOQ  C8   H10  single    0.970  0.020  1.090
 LOQ  C9   H11  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
 LOQ  C3   C4   N    119.93  3.000
 LOQ  C3   C4   C5   120.19  3.000
 LOQ  N    C4   C5   119.88  3.000
 LOQ  H1   C5   C6   120.26  3.000
 LOQ  H1   C5   C4   120.08  3.000
 LOQ  C6   C5   C4   119.65  3.000
 LOQ  H2   C6   C1   119.69  3.000
 LOQ  H2   C6   C5   119.16  3.000
 LOQ  C1   C6   C5   121.14  3.000
 LOQ  O    C7   N    124.01  3.000
 LOQ  O    C7   C8   128.05  3.000
 LOQ  N    C7   C8   107.94  3.000
 LOQ  H10  C8   H3   107.14  3.000
 LOQ  H10  C8   C9   112.70  3.000
 LOQ  H3   C8   C9   113.42  3.000
 LOQ  H10  C8   C7   108.72  3.000
 LOQ  H3   C8   C7   109.55  3.000
 LOQ  C9   C8   C7   105.23  3.000
 LOQ  O1   C10  C9   128.05  3.000
 LOQ  C9   C10  N    107.93  3.000
 LOQ  O1   C10  N    124.01  3.000
 LOQ  C10  N    C7   113.56  3.000
 LOQ  C7   N    C4   123.21  3.000
 LOQ  C10  N    C4   123.23  3.000
 LOQ  C2   C1   C    120.97  3.000
 LOQ  C2   C1   C6   118.22  3.000
 LOQ  C    C1   C6   120.80  3.000
 LOQ  H7   C2   C3   119.16  3.000
 LOQ  H7   C2   C1   119.71  3.000
 LOQ  C3   C2   C1   121.13  3.000
 LOQ  H8   C3   C2   120.25  3.000
 LOQ  H8   C3   C4   120.09  3.000
 LOQ  C2   C3   C4   119.66  3.000
 LOQ  H11  C9   H9   107.15  3.000
 LOQ  H11  C9   C10  109.55  3.000
 LOQ  H9   C9   C10  108.72  3.000
 LOQ  H11  C9   C8   113.41  3.000
 LOQ  H9   C9   C8   112.70  3.000
 LOQ  C10  C9   C8   105.22  3.000
 LOQ  H6   C    H5   108.20  3.000
 LOQ  H6   C    H4   107.28  3.000
 LOQ  H5   C    H4   107.35  3.000
 LOQ  H6   C    C1   111.47  3.000
 LOQ  H5   C    C1   111.57  3.000
 LOQ  H4   C    C1   110.76  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
 LOQ  CONST_01  C1   C6   C5  C4     0.00   0.0  0
 LOQ  CONST_02  C1   C2   C3  C4     0.00   0.0  0
 LOQ  CONST_03  C2   C1   C6  C5     0.00   0.0  0
 LOQ  CONST_04  C2   C3   C4  C5     0.00   0.0  0
 LOQ  CONST_05  C3   C4   C5  C6     0.00   0.0  0
 LOQ  CONST_06  C3   C2   C1  C6     0.00   0.0  0
 LOQ  CONST_07  N    C4   C5  C6   180.00   0.0  0
 LOQ  CONST_08  C2   C3   C4  N    180.00   0.0  0
 LOQ  CONST_09  C8   C7   N   C4   180.00   0.0  0
 LOQ  CONST_10  C10  N    C7  C8     0.00   0.0  0
 LOQ  CONST_11  C    C1   C6  C5   180.00   0.0  0
 LOQ  CONST_12  C3   C2   C1  C    180.00   0.0  0
 LOQ  CONST_13  O    C7   N   C4     0.00   0.0  0
 LOQ  CONST_14  O    C7   N   C10  180.00   0.0  0
 LOQ  CONST_15  H2   C6   C5  C4   180.00   0.0  0
 LOQ  CONST_16  H7   C2   C3  C4   180.00   0.0  0
 LOQ  CONST_17  H8   C3   C4  C5   180.00   0.0  0
 LOQ  CONST_18  H1   C5   C4  N      0.00   0.0  0
 LOQ  Var_01    C9   C10  N   C4   178.77  30.0  1
 LOQ  Var_02    C10  N    C4  C5   -80.59  30.0  3
 LOQ  Var_03    C10  C9   C8  C7    -3.46  30.0  1
 LOQ  Var_04    N    C10  C9  C8     2.91  30.0  1
 LOQ  Var_05    C9   C8   C7  N      2.91  30.0  1
 LOQ  Var_06    H4   C    C1  C6    88.17  30.0  2

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
 LOQ  plan-1  C4   0.020
 LOQ  plan-1  C5   0.020
 LOQ  plan-1  C6   0.020
 LOQ  plan-1  N    0.020
 LOQ  plan-1  C1   0.020
 LOQ  plan-1  C2   0.020
 LOQ  plan-1  C3   0.020
 LOQ  plan-1  H1   0.020
 LOQ  plan-1  H2   0.020
 LOQ  plan-1  H7   0.020
 LOQ  plan-1  H8   0.020
 LOQ  plan-1  C    0.020
 LOQ  plan-2  C4   0.020
 LOQ  plan-2  C7   0.020
 LOQ  plan-2  C8   0.020
 LOQ  plan-2  C10  0.020
 LOQ  plan-2  N    0.020
 LOQ  plan-2  O    0.020
 LOQ  plan-3  C10  0.020
 LOQ  plan-3  N    0.020
 LOQ  plan-3  C9   0.020
 LOQ  plan-3  O1   0.020

