# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 22:46:18 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: (2E)-2-imino-3-methyl-5,5-diphenylimidazolidin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=N)NC(C1=O)(c2ccccc2)c3ccccc3
#
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
 0KK  0KK  (2E)-2-imino-3-methyl-5,5-diphenylimidazolidin-4-one  ligand  35  20  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0KK
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
 0KK  O1   O  O     0  -0.424   0.5562   0.6678  -2.2017
 0KK  C1   C  C     0   0.566   0.3481   1.0669  -1.0816
 0KK  C2   C  CT    0  -0.132   0.0634   0.1987   0.1533
 0KK  N1   N  NH1   0  -0.655   0.0379   1.2019   1.1931
 0KK  C3   C  C     0   0.610   0.0458   2.4716   0.6932
 0KK  N2   N  NT    0  -0.522   0.3268   2.3594  -0.6717
 0KK  N3   N  N     0  -0.677  -0.1493   3.5216   1.3733
 0KK  C4   C  CH3   0  -0.554   0.5410   3.5026  -1.5276
 0KK  C5   C  CR6   0   0.176  -1.2896  -0.4975   0.0591
 0KK  C6   C  CR16  0  -0.316  -2.2955  -0.0542  -0.7940
 0KK  C7   C  CR16  0  -0.240  -3.5471  -0.6569  -0.7813
 0KK  C8   C  CR16  0  -0.261  -3.8126  -1.7031   0.0896
 0KK  C9   C  CR16  0  -0.245  -2.8164  -2.1452   0.9501
 0KK  C10  C  CR16  0  -0.275  -1.5652  -1.5478   0.9324
 0KK  C11  C  CR6   0   0.116   1.2120  -0.7874   0.3013
 0KK  C12  C  CR16  0  -0.298   2.2242  -0.5815   1.2299
 0KK  C13  C  CR16  0  -0.240   3.2864  -1.4739   1.3221
 0KK  C14  C  CR16  0  -0.262   3.3483  -2.5756   0.4826
 0KK  C15  C  CR16  0  -0.247   2.3395  -2.7834  -0.4508
 0KK  C16  C  CR16  0  -0.273   1.2786  -1.8962  -0.5408
 0KK  H1   H  H     0   0.352  -0.0947   4.3617   0.8112
 0KK  H3   H  HCH3  0   0.267  -0.3850   4.0576  -1.6741
 0KK  H4   H  HCH3  0   0.266   1.2897   4.1628  -1.0933
 0KK  H5   H  HCH3  0   0.277   0.9002   3.1578  -2.4923
 0KK  H6   H  HCR6  0   0.258  -2.1302   0.7625  -1.4852
 0KK  H7   H  HCR6  0   0.262  -4.3143  -0.3043  -1.4581
 0KK  H8   H  HCR6  0   0.261  -4.7878  -2.1720   0.0976
 0KK  H9   H  HCR6  0   0.261  -3.0093  -2.9601   1.6357
 0KK  H10  H  HCR6  0   0.262  -0.7969  -1.9108   1.6039
 0KK  H11  H  HCR6  0   0.257   2.1836   0.2750   1.8893
 0KK  H12  H  HCR6  0   0.257   4.0652  -1.3037   2.0541
 0KK  H13  H  HCR6  0   0.258   4.1743  -3.2710   0.5551
 0KK  H14  H  HCR6  0   0.258   2.3773  -3.6416  -1.1091
 0KK  H15  H  HCR6  0   0.254   0.4961  -2.0771  -1.2664
 0KK  H16  H  HNH1  0   0.404  -0.4521   1.0269   2.0565

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
 0KK  C14  C13  aromatic  1.386  0.020  1.386
 0KK  C14  C15  aromatic  1.390  0.020  1.390
 0KK  C13  C12  aromatic  1.390  0.020  1.390
 0KK  C15  C16  aromatic  1.386  0.020  1.386
 0KK  C12  C11  aromatic  1.389  0.020  1.389
 0KK  C7   C6   aromatic  1.389  0.020  1.389
 0KK  C7   C8   aromatic  1.387  0.020  1.387
 0KK  C16  C11  aromatic  1.394  0.020  1.394
 0KK  C6   C5   aromatic  1.391  0.020  1.391
 0KK  C11  C2   single    1.521  0.020  1.521
 0KK  C8   C9   aromatic  1.389  0.020  1.389
 0KK  C5   C2   single    1.525  0.020  1.525
 0KK  C5   C10  aromatic  1.393  0.020  1.393
 0KK  C9   C10  aromatic  1.387  0.020  1.387
 0KK  C2   N1   single    1.445  0.020  1.445
 0KK  C2   C1   single    1.536  0.020  1.536
 0KK  N1   C3   single    1.365  0.020  1.365
 0KK  O1   C1   double    1.207  0.020  1.207
 0KK  C1   N2   single    1.356  0.020  1.356
 0KK  C3   N2   single    1.398  0.020  1.398
 0KK  C3   N3   double    1.266  0.020  1.266
 0KK  N2   C4   single    1.444  0.020  1.444
 0KK  N3   H1   single    0.890  0.020  1.040
 0KK  C4   H3   single    0.970  0.020  1.090
 0KK  C4   H4   single    0.970  0.020  1.090
 0KK  C4   H5   single    0.970  0.020  1.090
 0KK  C6   H6   single    0.930  0.020  1.080
 0KK  C7   H7   single    0.930  0.020  1.080
 0KK  C8   H8   single    0.930  0.020  1.080
 0KK  C9   H9   single    0.930  0.020  1.080
 0KK  C10  H10  single    0.930  0.020  1.080
 0KK  C12  H11  single    0.930  0.020  1.080
 0KK  C13  H12  single    0.930  0.020  1.080
 0KK  C14  H13  single    0.930  0.020  1.080
 0KK  C15  H14  single    0.930  0.020  1.080
 0KK  C16  H15  single    0.930  0.020  1.080
 0KK  N1   H16  single    0.890  0.020  1.040

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
 0KK  N2   C1   C2   107.02  3.000
 0KK  N2   C1   O1   126.74  3.000
 0KK  C2   C1   O1   126.23  3.000
 0KK  C11  C2   C5   112.34  3.000
 0KK  C5   C2   N1   110.23  3.000
 0KK  C11  C2   N1   113.17  3.000
 0KK  N1   C2   C1   100.92  3.000
 0KK  C5   C2   C1   111.89  3.000
 0KK  C11  C2   C1   107.74  3.000
 0KK  H16  N1   C3   118.56  3.000
 0KK  H16  N1   C2   120.29  3.000
 0KK  C3   N1   C2   112.47  3.000
 0KK  N3   C3   N2   128.46  3.000
 0KK  N3   C3   N1   125.03  3.000
 0KK  N2   C3   N1   106.51  3.000
 0KK  C4   N2   C3   123.02  3.000
 0KK  C4   N2   C1   124.96  3.000
 0KK  C3   N2   C1   112.01  3.000
 0KK  H1   N3   C3   112.44  3.000
 0KK  H5   C4   H4   108.64  3.000
 0KK  H5   C4   H3   108.88  3.000
 0KK  H4   C4   H3   109.22  3.000
 0KK  H5   C4   N2   108.93  3.000
 0KK  H4   C4   N2   110.22  3.000
 0KK  H3   C4   N2   110.91  3.000
 0KK  C10  C5   C6   118.78  3.000
 0KK  C10  C5   C2   118.75  3.000
 0KK  C6   C5   C2   122.27  3.000
 0KK  H6   C6   C7   118.08  3.000
 0KK  H6   C6   C5   121.43  3.000
 0KK  C7   C6   C5   120.49  3.000
 0KK  H7   C7   C8   120.19  3.000
 0KK  H7   C7   C6   119.45  3.000
 0KK  C8   C7   C6   120.36  3.000
 0KK  H8   C8   C9   120.26  3.000
 0KK  H8   C8   C7   120.27  3.000
 0KK  C9   C8   C7   119.47  3.000
 0KK  H9   C9   C10  119.56  3.000
 0KK  H9   C9   C8   120.29  3.000
 0KK  C10  C9   C8   120.15  3.000
 0KK  H10  C10  C9   119.20  3.000
 0KK  H10  C10  C5   120.06  3.000
 0KK  C9   C10  C5   120.74  3.000
 0KK  C16  C11  C12  119.15  3.000
 0KK  C16  C11  C2   119.54  3.000
 0KK  C12  C11  C2   121.28  3.000
 0KK  H11  C12  C13  119.77  3.000
 0KK  H11  C12  C11  119.84  3.000
 0KK  C13  C12  C11  120.39  3.000
 0KK  H12  C13  C14  120.15  3.000
 0KK  H12  C13  C12  119.58  3.000
 0KK  C14  C13  C12  120.27  3.000
 0KK  H13  C14  C15  120.19  3.000
 0KK  H13  C14  C13  120.28  3.000
 0KK  C15  C14  C13  119.53  3.000
 0KK  H14  C15  C16  119.66  3.000
 0KK  H14  C15  C14  120.11  3.000
 0KK  C16  C15  C14  120.23  3.000
 0KK  H15  C16  C15  119.34  3.000
 0KK  H15  C16  C11  120.22  3.000
 0KK  C15  C16  C11  120.43  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
 0KK  CONST_01  C8   C7   C6   C5     0.00   0.0  0
 0KK  CONST_02  C8   C9   C10  C5     0.00   0.0  0
 0KK  CONST_03  C9   C8   C7   C6     0.00   0.0  0
 0KK  CONST_04  C9   C10  C5   C6     0.00   0.0  0
 0KK  CONST_05  C10  C5   C6   C7     0.00   0.0  0
 0KK  CONST_06  C10  C9   C8   C7     0.00   0.0  0
 0KK  CONST_07  C14  C13  C12  C11    0.00   0.0  0
 0KK  CONST_08  C14  C15  C16  C11    0.00   0.0  0
 0KK  CONST_09  C15  C14  C13  C12    0.00   0.0  0
 0KK  CONST_10  C15  C16  C11  C12    0.00   0.0  0
 0KK  CONST_11  C16  C15  C14  C13    0.00   0.0  0
 0KK  CONST_12  C16  C11  C12  C13    0.00   0.0  0
 0KK  CONST_13  C13  C12  C11  C2   180.00   0.0  0
 0KK  CONST_14  C15  C16  C11  C2   180.00   0.0  0
 0KK  CONST_15  C7   C6   C5   C2   180.00   0.0  0
 0KK  CONST_16  C9   C10  C5   C2   180.00   0.0  0
 0KK  CONST_17  C3   N1   C2   C1     0.00   0.0  0
 0KK  CONST_18  N1   C3   N2   C1     0.00   0.0  0
 0KK  CONST_19  N2   C3   N1   C2     0.00   0.0  0
 0KK  CONST_20  C3   N2   C1   C2     0.00   0.0  0
 0KK  CONST_21  N2   C1   C2   N1     0.00   0.0  0
 0KK  CONST_22  C3   N2   C1   O1   180.00   0.0  0
 0KK  CONST_23  N3   C3   N2   C1   180.00   0.0  0
 0KK  CONST_24  N3   C3   N1   C2   180.00   0.0  0
 0KK  CONST_25  C4   N2   C1   C2   180.00   0.0  0
 0KK  CONST_26  C4   N2   C3   N1   180.00   0.0  0
 0KK  CONST_27  H11  C12  C11  C2     0.00   0.0  0
 0KK  CONST_28  H15  C16  C11  C2     0.00   0.0  0
 0KK  CONST_29  H6   C6   C5   C2     0.00   0.0  0
 0KK  CONST_30  H10  C10  C5   C2     0.00   0.0  0
 0KK  CONST_31  H7   C7   C6   C5   180.00   0.0  0
 0KK  CONST_32  H9   C9   C10  C5   180.00   0.0  0
 0KK  CONST_33  H8   C8   C7   C6   180.00   0.0  0
 0KK  CONST_34  H12  C13  C12  C11  180.00   0.0  0
 0KK  CONST_35  H14  C15  C16  C11  180.00   0.0  0
 0KK  CONST_36  H13  C14  C13  C12  180.00   0.0  0
 0KK  CONST_38  C4   N2   C1   O1     0.00   0.0  0
 0KK  CONST_39  C4   N2   C3   N3     0.00   0.0  0
 0KK  CONST_40  H1   N3   C3   N1   180.00   0.0  0
 0KK  Var_01    C12  C11  C2   C1   101.36  30.0  2
 0KK  Var_02    C6   C5   C2   C1   -19.82  30.0  2
 0KK  Var_03    C11  C2   N1   C3   124.74  30.0  1
 0KK  Var_04    H3   C4   N2   C1   109.36  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
 0KK  plan-1  C2   0.020
 0KK  plan-1  C5   0.020
 0KK  plan-1  C6   0.020
 0KK  plan-1  C7   0.020
 0KK  plan-1  C8   0.020
 0KK  plan-1  C9   0.020
 0KK  plan-1  C10  0.020
 0KK  plan-1  H6   0.020
 0KK  plan-1  H7   0.020
 0KK  plan-1  H8   0.020
 0KK  plan-1  H9   0.020
 0KK  plan-1  H10  0.020
 0KK  plan-2  C2   0.020
 0KK  plan-2  C11  0.020
 0KK  plan-2  C12  0.020
 0KK  plan-2  C13  0.020
 0KK  plan-2  C14  0.020
 0KK  plan-2  C15  0.020
 0KK  plan-2  C16  0.020
 0KK  plan-2  H11  0.020
 0KK  plan-2  H12  0.020
 0KK  plan-2  H13  0.020
 0KK  plan-2  H14  0.020
 0KK  plan-2  H15  0.020
 0KK  plan-3  O1   0.020
 0KK  plan-3  C1   0.020
 0KK  plan-3  C2   0.020
 0KK  plan-3  N1   0.020
 0KK  plan-3  C3   0.020
 0KK  plan-3  N2   0.020
 0KK  plan-3  N3   0.020
 0KK  plan-3  C4   0.020
 0KK  plan-3  H1   0.020
 0KK  plan-3  H16  0.020

