# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 02:16:43 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 1,5,5-trimethylimidazolidine-2,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)NC(=O)C1(C)C
#
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
 6HQ  6HQ  1,5,5-trimethylimidazolidine-2,4-dione  ligand  20  10  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6HQ
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
 6HQ  C1   C  CH3   0  -0.523  -1.7390   1.6438  -0.0070
 6HQ  C3   C  CR5   0   0.695  -1.2418  -0.7630  -0.0065
 6HQ  C6   C  CR5   0   0.578   1.0469  -0.8060  -0.0076
 6HQ  C8   C  CR5   0  -0.051   0.6103   0.6551   0.0060
 6HQ  C10  C  CH3   0  -0.641   1.1337   1.3373   1.2674
 6HQ  N2   N  NR5   0  -0.482  -0.8384   0.5213   0.0170
 6HQ  O4   O  O     0  -0.489  -2.3736  -1.1996  -0.0192
 6HQ  N5   N  NR15  0  -0.703  -0.0885  -1.5464  -0.0106
 6HQ  O7   O  O     0  -0.434   2.1845  -1.2137  -0.0147
 6HQ  C9   C  CH3   0  -0.642   1.1123   1.3555  -1.2541
 6HQ  H11  H  HCH3  0   0.247  -1.6802   2.1867  -0.9513
 6HQ  H13  H  HCH3  0   0.265  -2.7576   1.2885   0.1195
 6HQ  H12  H  HCH3  0   0.250  -1.5198   2.3359   0.8058
 6HQ  H19  H  HCH3  0   0.249   0.7454   0.8600   2.1673
 6HQ  H18  H  HCH3  0   0.252   2.2217   1.2928   1.2931
 6HQ  H20  H  HCH3  0   0.251   0.8464   2.3886   1.2827
 6HQ  H14  H  HNR5  0   0.426  -0.1165  -2.5560  -0.0262
 6HQ  H15  H  HCH3  0   0.251   0.8225   2.4063  -1.2483
 6HQ  H16  H  HCH3  0   0.253   2.1998   1.3130  -1.2996
 6HQ  H17  H  HCH3  0   0.250   0.7090   0.8916  -2.1545

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
 6HQ  C9   C8   single  1.527  0.020  1.527
 6HQ  C1   N2   single  1.439  0.020  1.439
 6HQ  C8   N2   single  1.455  0.020  1.455
 6HQ  C8   C6   single  1.525  0.020  1.525
 6HQ  C8   C10  single  1.527  0.020  1.527
 6HQ  N2   C3   single  1.346  0.020  1.346
 6HQ  C3   O4   double  1.213  0.020  1.213
 6HQ  C3   N5   single  1.394  0.020  1.394
 6HQ  C6   O7   double  1.208  0.020  1.208
 6HQ  C6   N5   single  1.356  0.020  1.356
 6HQ  C1   H11  single  0.970  0.020  1.090
 6HQ  C1   H13  single  0.970  0.020  1.090
 6HQ  C1   H12  single  0.970  0.020  1.090
 6HQ  C10  H19  single  0.970  0.020  1.090
 6HQ  C10  H18  single  0.970  0.020  1.090
 6HQ  C10  H20  single  0.970  0.020  1.090
 6HQ  N5   H14  single  0.860  0.020  1.020
 6HQ  C9   H15  single  0.970  0.020  1.090
 6HQ  C9   H16  single  0.970  0.020  1.090
 6HQ  C9   H17  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
 6HQ  H12  C1   H13  108.03  3.000
 6HQ  H12  C1   H11  108.59  3.000
 6HQ  H13  C1   H11  108.31  3.000
 6HQ  H12  C1   N2   110.91  3.000
 6HQ  H13  C1   N2   109.25  3.000
 6HQ  H11  C1   N2   111.65  3.000
 6HQ  N5   C3   O4   124.71  3.000
 6HQ  N5   C3   N2   106.75  3.000
 6HQ  O4   C3   N2   128.54  3.000
 6HQ  O7   C6   N5   127.17  3.000
 6HQ  N5   C6   C8   106.47  3.000
 6HQ  O7   C6   C8   126.36  3.000
 6HQ  C9   C8   N2   112.08  3.000
 6HQ  N2   C8   C10  112.10  3.000
 6HQ  C9   C8   C10  111.37  3.000
 6HQ  C10  C8   C6   109.72  3.000
 6HQ  N2   C8   C6   101.36  3.000
 6HQ  C9   C8   C6   109.75  3.000
 6HQ  H20  C10  H18  107.60  3.000
 6HQ  H20  C10  H19  108.48  3.000
 6HQ  H18  C10  H19  108.57  3.000
 6HQ  H20  C10  C8   110.62  3.000
 6HQ  H18  C10  C8   110.10  3.000
 6HQ  H19  C10  C8   111.37  3.000
 6HQ  C8   N2   C3   112.70  3.000
 6HQ  C3   N2   C1   123.79  3.000
 6HQ  C8   N2   C1   123.45  3.000
 6HQ  H14  N5   C6   124.70  3.000
 6HQ  H14  N5   C3   122.59  3.000
 6HQ  C6   N5   C3   112.71  3.000
 6HQ  H17  C9   H16  108.55  3.000
 6HQ  H17  C9   H15  108.44  3.000
 6HQ  H16  C9   H15  107.66  3.000
 6HQ  H17  C9   C8   111.40  3.000
 6HQ  H16  C9   C8   110.17  3.000
 6HQ  H15  C9   C8   110.51  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
 6HQ  CONST_01  C6   C8   N2  C3      0.00   0.0  0
 6HQ  CONST_02  C8   C6   N5  C3      0.00   0.0  0
 6HQ  CONST_03  N2   C3   N5  C6      0.00   0.0  0
 6HQ  CONST_04  N5   C3   N2  C8      0.00   0.0  0
 6HQ  CONST_05  N5   C6   C8  N2      0.00   0.0  0
 6HQ  CONST_06  C6   C8   N2  C1    180.00   0.0  0
 6HQ  CONST_07  N5   C3   N2  C1    180.00   0.0  0
 6HQ  CONST_08  O7   C6   N5  C3    180.00   0.0  0
 6HQ  CONST_09  O4   C3   N5  C6    180.00   0.0  0
 6HQ  CONST_10  O4   C3   N2  C8    180.00   0.0  0
 6HQ  CONST_11  H14  N5   C6  C8    180.00   0.0  0
 6HQ  CONST_12  O4   C3   N2  C1      0.00   0.0  0
 6HQ  Var_01    C9   C8   N2  C3    116.14  30.0  1
 6HQ  Var_02    N5   C6   C8  C10   118.98  30.0  1
 6HQ  Var_03    H11  C1   N2  C3   -110.50  30.0  3
 6HQ  Var_04    H15  C9   C8  C6   -178.96  30.0  3
 6HQ  Var_05    H19  C10  C8  C6    -60.40  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
 6HQ  plan-1  C1   0.020
 6HQ  plan-1  C3   0.020
 6HQ  plan-1  C6   0.020
 6HQ  plan-1  C8   0.020
 6HQ  plan-1  N2   0.020
 6HQ  plan-1  O4   0.020
 6HQ  plan-1  N5   0.020
 6HQ  plan-1  O7   0.020
 6HQ  plan-1  H14  0.020

