# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 02:41:52 2022
#   Inital geometry file: a 70 line input string
#   Ligand name: 1-[(~{E})-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1CN(/N=C/c2oc(cc2)[N](=O)=O)C(=O)N1
#
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
 U6Z  U6Z  1-[(~{E})-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione  ligand  23  17  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_U6Z
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
 U6Z  O5  O  O      0  -0.428  -1.1602  -21.3081  -14.8775
 U6Z  C8  C  CR5    0   0.742  -2.1094  -20.7472  -15.3526
 U6Z  N4  N  NR15   0  -0.707  -2.7315  -19.6102  -14.8687
 U6Z  C1  C  CR5    0   0.541  -3.7857  -19.1947  -15.6306
 U6Z  O1  O  O      0  -0.404  -4.4782  -18.2307  -15.4387
 U6Z  C2  C  CH2    0  -0.430  -3.9054  -20.1923  -16.7631
 U6Z  N1  N  NR5    0  -0.367  -2.8093  -21.0945  -16.4889
 U6Z  N2  N  N      0  -0.180  -2.4199  -22.1414  -17.2025
 U6Z  C3  C  C1     0  -0.143  -3.0736  -22.4635  -18.2495
 U6Z  C4  C  CR5    0   0.397  -2.6403  -23.5863  -19.0396
 U6Z  O4  O  O      0  -0.398  -1.5254  -24.2480  -18.6886
 U6Z  C7  C  CR5    0   0.462  -1.3629  -25.2181  -19.5934
 U6Z  N3  N  N      1   0.321  -0.2404  -26.0618  -19.4432
 U6Z  O3  O  O      0  -0.383   0.4932  -25.8730  -18.5000
 U6Z  O2  O  O     -1  -0.386  -0.0970  -26.9247  -20.2823
 U6Z  C6  C  CR15   0  -0.265  -2.3447  -25.2112  -20.5330
 U6Z  C5  C  CR15   0  -0.348  -3.1854  -24.1382  -20.1672
 U6Z  H1  H  HNR5   0   0.436  -2.4099  -19.1322  -14.0371
 U6Z  H2  H  HCH2   0   0.320  -3.7991  -19.6957  -17.7314
 U6Z  H3  H  HCH2   0   0.321  -4.8750  -20.6972  -16.7314
 U6Z  H4  H  H      0   0.293  -3.9594  -21.9496  -18.6170
 U6Z  H5  H  HCR5   0   0.313  -2.4539  -25.8804  -21.3700
 U6Z  H6  H  HCR5   0   0.293  -4.0802  -23.8085  -20.6697

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
 U6Z  C6  C5  aromatic  1.411  0.020  1.411
 U6Z  C6  C7  aromatic  1.359  0.020  1.359
 U6Z  O2  N3  single    1.212  0.020  1.212
 U6Z  C5  C4  aromatic  1.369  0.020  1.369
 U6Z  C7  N3  single    1.412  0.020  1.412
 U6Z  C7  O4  aromatic  1.336  0.020  1.336
 U6Z  N3  O3  double    1.210  0.020  1.210
 U6Z  C4  O4  aromatic  1.343  0.020  1.343
 U6Z  C4  C3  single    1.440  0.020  1.440
 U6Z  C3  N2  double    1.276  0.020  1.276
 U6Z  N2  N1  single    1.325  0.020  1.325
 U6Z  C2  N1  single    1.446  0.020  1.446
 U6Z  C2  C1  single    1.514  0.020  1.514
 U6Z  N1  C8  single    1.379  0.020  1.379
 U6Z  C1  O1  double    1.202  0.020  1.202
 U6Z  C1  N4  single    1.365  0.020  1.365
 U6Z  C8  N4  single    1.383  0.020  1.383
 U6Z  C8  O5  double    1.201  0.020  1.201
 U6Z  N4  H1  single    0.860  0.020  1.020
 U6Z  C2  H2  single    0.970  0.020  1.090
 U6Z  C2  H3  single    0.970  0.020  1.090
 U6Z  C3  H4  single    0.930  0.020  1.080
 U6Z  C6  H5  single    0.930  0.020  1.080
 U6Z  C5  H6  single    0.930  0.020  1.080

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
 U6Z  N1  C8  N4  105.49  3.000
 U6Z  N4  C8  O5  126.95  3.000
 U6Z  N1  C8  O5  127.56  3.000
 U6Z  H1  N4  C1  124.08  3.000
 U6Z  H1  N4  C8  122.20  3.000
 U6Z  C1  N4  C8  113.71  3.000
 U6Z  C2  C1  O1  127.02  3.000
 U6Z  O1  C1  N4  126.84  3.000
 U6Z  C2  C1  N4  106.14  3.000
 U6Z  H3  C2  H2  108.76  3.000
 U6Z  H3  C2  N1  112.25  3.000
 U6Z  H2  C2  N1  112.19  3.000
 U6Z  H3  C2  C1  110.64  3.000
 U6Z  H2  C2  C1  110.82  3.000
 U6Z  N1  C2  C1  102.08  3.000
 U6Z  N2  N1  C2  127.84  3.000
 U6Z  C2  N1  C8  112.57  3.000
 U6Z  N2  N1  C8  119.57  3.000
 U6Z  C3  N2  N1  119.39  3.000
 U6Z  H4  C3  C4  115.34  3.000
 U6Z  H4  C3  N2  125.11  3.000
 U6Z  C4  C3  N2  119.55  3.000
 U6Z  C5  C4  O4  110.32  3.000
 U6Z  O4  C4  C3  119.38  3.000
 U6Z  C5  C4  C3  130.30  3.000
 U6Z  C7  O4  C4  106.35  3.000
 U6Z  C6  C7  N3  130.60  3.000
 U6Z  N3  C7  O4  117.27  3.000
 U6Z  C6  C7  O4  112.13  3.000
 U6Z  O2  N3  O3  125.39  3.000
 U6Z  O3  N3  C7  118.15  3.000
 U6Z  O2  N3  C7  116.47  3.000
 U6Z  H5  C6  C5  127.83  3.000
 U6Z  H5  C6  C7  127.40  3.000
 U6Z  C5  C6  C7  104.78  3.000
 U6Z  H6  C5  C6  127.32  3.000
 U6Z  H6  C5  C4  126.25  3.000
 U6Z  C6  C5  C4  106.43  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
 U6Z  CONST_01  C7  C6  C5  C4    0.00   0.0  0
 U6Z  CONST_02  C6  C7  O4  C4    0.00   0.0  0
 U6Z  CONST_03  C5  C6  C7  O4    0.00   0.0  0
 U6Z  CONST_04  C6  C5  C4  O4    0.00   0.0  0
 U6Z  CONST_05  C5  C4  O4  C7    0.00   0.0  0
 U6Z  CONST_06  C1  C2  N1  C8    0.00   0.0  0
 U6Z  CONST_07  C2  C1  N4  C8    0.00   0.0  0
 U6Z  CONST_08  N1  C2  C1  N4    0.00   0.0  0
 U6Z  CONST_09  C2  N1  C8  N4    0.00   0.0  0
 U6Z  CONST_10  N1  C8  N4  C1    0.00   0.0  0
 U6Z  CONST_11  C6  C5  C4  C3  180.00   0.0  0
 U6Z  CONST_12  C7  O4  C4  C3  180.00   0.0  0
 U6Z  CONST_13  N3  C7  O4  C4  180.00   0.0  0
 U6Z  CONST_14  C5  C6  C7  N3  180.00   0.0  0
 U6Z  CONST_15  C2  N1  C8  O5  180.00   0.0  0
 U6Z  CONST_16  C1  N4  C8  O5  180.00   0.0  0
 U6Z  CONST_17  N2  N1  C8  N4  180.00   0.0  0
 U6Z  CONST_18  N2  N1  C2  C1  180.00   0.0  0
 U6Z  CONST_19  H5  C6  C5  C4  180.00   0.0  0
 U6Z  CONST_20  H6  C5  C4  O4  180.00   0.0  0
 U6Z  CONST_21  H1  N4  C1  C2  180.00   0.0  0
 U6Z  CONST_22  O2  N3  C7  O4  180.00   0.0  0
 U6Z  CONST_23  O3  N3  C7  O4    0.00   0.0  0
 U6Z  CONST_24  C6  C7  N3  O3  180.00   0.0  0
 U6Z  CONST_25  C6  C7  N3  O2    0.00   0.0  0
 U6Z  CONST_26  N2  N1  C8  O5    0.00   0.0  0
 U6Z  Var_01    H2  C2  N1  C8  119.50  30.0  1
 U6Z  Var_02    C4  C3  N2  N1  178.95   0.0  2
 U6Z  Var_03    C5  C4  C3  N2  178.20  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
 U6Z  plan-1  N1  0.020
 U6Z  plan-1  N2  0.020
 U6Z  plan-1  C3  0.020
 U6Z  plan-1  C4  0.020
 U6Z  plan-1  H4  0.020
 U6Z  plan-2  C3  0.020
 U6Z  plan-2  C4  0.020
 U6Z  plan-2  O4  0.020
 U6Z  plan-2  C7  0.020
 U6Z  plan-2  N3  0.020
 U6Z  plan-2  C6  0.020
 U6Z  plan-2  C5  0.020
 U6Z  plan-2  H5  0.020
 U6Z  plan-2  H6  0.020
 U6Z  plan-3  C7  0.020
 U6Z  plan-3  N3  0.020
 U6Z  plan-3  O3  0.020
 U6Z  plan-3  O2  0.020
 U6Z  plan-4  O5  0.020
 U6Z  plan-4  C8  0.020
 U6Z  plan-4  N4  0.020
 U6Z  plan-4  C1  0.020
 U6Z  plan-4  O1  0.020
 U6Z  plan-4  C2  0.020
 U6Z  plan-4  N1  0.020
 U6Z  plan-4  N2  0.020
 U6Z  plan-4  H1  0.020

