# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 02:54:17 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: 1-ethyl-1H-pyrrole-2,5-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1C(=O)C=CC1=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
 NEQ  NEQ  1-ethyl-1H-pyrrole-2,5-dione  ligand  16  9  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_NEQ
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
 NEQ  N1   N  NR5   0  -0.527   0.0296   0.2427   0.2557
 NEQ  O1   O  O     0  -0.515  -2.2402   0.1007  -0.0982
 NEQ  O2   O  O     0  -0.354   2.2965   0.1662  -0.1366
 NEQ  C1   C  CR5   0   0.577  -1.1064   0.0311  -0.4995
 NEQ  C2   C  CR15  0  -0.320  -0.6437  -0.2831  -1.8843
 NEQ  C3   C  CR15  0  -0.260   0.6822  -0.2626  -1.8950
 NEQ  C4   C  CR5   0   0.493   1.1579   0.0631  -0.5175
 NEQ  C5   C  CH2   0  -0.290   0.0341   0.5423   1.6754
 NEQ  C6   C  CH3   0  -0.657   0.0221  -0.7045   2.5414
 NEQ  H21  H  HCR5  0   0.296  -1.3269  -0.4830  -2.6956
 NEQ  H31  H  HCR5  0   0.279   1.3573  -0.4431  -2.7175
 NEQ  H51  H  HCH2  0   0.266  -0.8318   1.1689   1.8846
 NEQ  H52  H  HCH2  0   0.279   0.9172   1.1452   1.8818
 NEQ  H61  H  HCH3  0   0.293   0.0550  -0.4205   3.5931
 NEQ  H62  H  HCH3  0   0.213  -0.8808  -1.2941   2.3828
 NEQ  H63  H  HCH3  0   0.228   0.8846  -1.3392   2.3387

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
 NEQ  N1  C1   single  1.380  0.020  1.380
 NEQ  N1  C4   single  1.380  0.020  1.380
 NEQ  N1  C5   single  1.451  0.020  1.451
 NEQ  O1  C1   double  1.205  0.020  1.205
 NEQ  O2  C4   double  1.205  0.020  1.205
 NEQ  C1  C2   single  1.493  0.020  1.493
 NEQ  C2  C3   double  1.326  0.020  1.326
 NEQ  C2  H21  single  0.930  0.020  1.080
 NEQ  C3  C4   single  1.493  0.020  1.493
 NEQ  C3  H31  single  0.930  0.020  1.080
 NEQ  C5  C6   single  1.518  0.020  1.518
 NEQ  C5  H51  single  0.970  0.020  1.090
 NEQ  C5  H52  single  0.970  0.020  1.090
 NEQ  C6  H61  single  0.970  0.020  1.090
 NEQ  C6  H62  single  0.970  0.020  1.090
 NEQ  C6  H63  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
 NEQ  C5   N1  C4   124.94  3.000
 NEQ  C5   N1  C1   124.71  3.000
 NEQ  C4   N1  C1   110.27  3.000
 NEQ  C2   C1  O1   127.78  3.000
 NEQ  C2   C1  N1   106.54  3.000
 NEQ  O1   C1  N1   125.69  3.000
 NEQ  H21  C2  C3   129.03  3.000
 NEQ  H21  C2  C1   122.67  3.000
 NEQ  C3   C2  C1   108.29  3.000
 NEQ  H31  C3  C4   122.70  3.000
 NEQ  H31  C3  C2   128.97  3.000
 NEQ  C4   C3  C2   108.33  3.000
 NEQ  C3   C4  O2   127.68  3.000
 NEQ  C3   C4  N1   106.55  3.000
 NEQ  O2   C4  N1   125.76  3.000
 NEQ  H52  C5  H51  106.85  3.000
 NEQ  H52  C5  C6   110.67  3.000
 NEQ  H51  C5  C6   110.90  3.000
 NEQ  H52  C5  N1   107.59  3.000
 NEQ  H51  C5  N1   107.72  3.000
 NEQ  C6   C5  N1   112.86  3.000
 NEQ  H63  C6  H62  108.27  3.000
 NEQ  H63  C6  H61  107.90  3.000
 NEQ  H62  C6  H61  107.84  3.000
 NEQ  H63  C6  C5   111.47  3.000
 NEQ  H62  C6  C5   111.58  3.000
 NEQ  H61  C6  C5   109.65  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
 NEQ  CONST_01  C4   N1  C1  C2    0.00   0.0  0
 NEQ  CONST_02  C4   N1  C1  O1  180.00   0.0  0
 NEQ  CONST_03  C5   N1  C1  C2  180.00   0.0  0
 NEQ  CONST_04  C5   N1  C1  O1    0.00   0.0  0
 NEQ  Var_01    C6   C5  N1  C1   86.86  30.0  3
 NEQ  Var_02    H61  C6  C5  N1  178.38  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
 NEQ  plan-1  N1   0.020
 NEQ  plan-1  O1   0.020
 NEQ  plan-1  O2   0.020
 NEQ  plan-1  C1   0.020
 NEQ  plan-1  C2   0.020
 NEQ  plan-1  C3   0.020
 NEQ  plan-1  C4   0.020
 NEQ  plan-1  C5   0.020
 NEQ  plan-1  H21  0.020
 NEQ  plan-1  H31  0.020

