# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:31:53 2022
#   Inital geometry file: a 73 line input string
#   Ligand name: 2-(5-isothiocyanato-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: S=C=Nc1ccc2oc(cc2c1)C3=NCCN3
#
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
 I5I  I5I  2-(5-isothiocyanato-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole  ligand  26  17  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_I5I
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
 I5I  C1    C  CR6   0   0.287   2.4188  -0.1271   0.0074
 I5I  C2    C  CR16  0  -0.362   1.3922  -1.0570  -0.0712
 I5I  C3    C  CR56  0   0.077   0.0868  -0.5767  -0.0072
 I5I  C4    C  CR56  0   0.380  -0.1387   0.7962   0.1299
 I5I  C5    C  CR16  0  -0.336   0.8771   1.7334   0.2095
 I5I  C6    C  CR16  0  -0.280   2.1691   1.2516   0.1464
 I5I  C7    C  CR15  0  -0.376  -1.2119  -1.1760  -0.0491
 I5I  C8    C  CR5   0   0.377  -2.0913  -0.1547   0.0620
 I5I  O9    O  O     0  -0.458  -1.4611   1.0457   0.1711
 I5I  C10   C  CR5   0   0.354  -3.5467  -0.1492   0.0765
 I5I  N11   N  NR15  0  -0.663  -4.2449   1.0242   0.1910
 I5I  C12   C  CH2   0  -0.312  -5.6348   0.6995  -0.1096
 I5I  C13   C  CH2   0  -0.351  -5.6280  -0.8256   0.1065
 I5I  N14   N  N     0  -0.451  -4.2269  -1.2287   0.0290
 I5I  N15   N  N     0  -0.349   3.7168  -0.5540  -0.0515
 I5I  C16   C  CSP   0   0.104   4.8333  -0.8989  -0.1012
 I5I  S17   S  S1    0  -0.137   6.3473  -1.3659  -0.1649
 I5I  H2    H  HCR6  0   0.288   1.6044  -2.1120  -0.1782
 I5I  H5    H  HCR6  0   0.288   0.6784   2.7911   0.3148
 I5I  H6    H  HCR6  0   0.292   3.0039   1.9359   0.2032
 I5I  H7    H  HCR5  0   0.276  -1.4566  -2.2207  -0.1482
 I5I  HN11  H  HNR5  0   0.391  -3.8568   1.8738  -0.1893
 I5I  H12   H  HCH2  0   0.245  -6.3238   1.2197   0.5541
 I5I  H12A  H  HCH2  0   0.239  -5.8868   0.9635  -1.1408
 I5I  H13   H  HCH2  0   0.238  -6.0246  -1.0878   1.0929
 I5I  H13A  H  HCH2  0   0.240  -6.2320  -1.3577  -0.6289

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
 I5I  C1   C2    aromatic  1.387  0.020  1.387
 I5I  C1   C6    aromatic  1.408  0.020  1.408
 I5I  C1   N15   single    1.368  0.020  1.368
 I5I  C2   C3    aromatic  1.392  0.020  1.392
 I5I  C3   C4    aromatic  1.398  0.020  1.398
 I5I  C3   C7    aromatic  1.431  0.020  1.431
 I5I  C4   C5    aromatic  1.384  0.020  1.384
 I5I  C4   O9    aromatic  1.346  0.020  1.346
 I5I  C5   C6    aromatic  1.380  0.020  1.380
 I5I  C7   C8    aromatic  1.352  0.020  1.352
 I5I  C8   O9    aromatic  1.360  0.020  1.360
 I5I  C8   C10   single    1.455  0.020  1.455
 I5I  C10  N11   single    1.370  0.020  1.370
 I5I  C10  N14   double    1.277  0.020  1.277
 I5I  N11  C12   single    1.459  0.020  1.459
 I5I  C12  C13   single    1.540  0.020  1.540
 I5I  C13  N14   single    1.460  0.020  1.460
 I5I  N15  C16   double    1.170  0.020  1.170
 I5I  C16  S17   double    1.586  0.020  1.586
 I5I  C2   H2    single    0.930  0.020  1.080
 I5I  C5   H5    single    0.930  0.020  1.080
 I5I  C6   H6    single    0.930  0.020  1.080
 I5I  C7   H7    single    0.930  0.020  1.080
 I5I  N11  HN11  single    0.890  0.020  1.040
 I5I  C12  H12   single    0.970  0.020  1.090
 I5I  C12  H12A  single    0.970  0.020  1.090
 I5I  C13  H13   single    0.970  0.020  1.090
 I5I  C13  H13A  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
 I5I  N15   C1   C6   118.57  3.000
 I5I  N15   C1   C2   119.38  3.000
 I5I  C6    C1   C2   122.05  3.000
 I5I  H2    C2   C3   121.67  3.000
 I5I  H2    C2   C1   120.95  3.000
 I5I  C3    C2   C1   117.38  3.000
 I5I  C7    C3   C4   105.53  3.000
 I5I  C7    C3   C2   134.83  3.000
 I5I  C4    C3   C2   119.63  3.000
 I5I  O9    C4   C5   126.40  3.000
 I5I  O9    C4   C3   110.08  3.000
 I5I  C5    C4   C3   123.51  3.000
 I5I  H5    C5   C6   121.19  3.000
 I5I  H5    C5   C4   122.21  3.000
 I5I  C6    C5   C4   116.61  3.000
 I5I  H6    C6   C5   119.97  3.000
 I5I  H6    C6   C1   119.22  3.000
 I5I  C5    C6   C1   120.81  3.000
 I5I  H7    C7   C8   126.31  3.000
 I5I  H7    C7   C3   127.94  3.000
 I5I  C8    C7   C3   105.76  3.000
 I5I  C10   C8   O9   117.33  3.000
 I5I  C10   C8   C7   130.84  3.000
 I5I  O9    C8   C7   111.82  3.000
 I5I  C8    O9   C4   106.80  3.000
 I5I  N14   C10  N11  117.11  3.000
 I5I  N14   C10  C8   121.95  3.000
 I5I  N11   C10  C8   120.91  3.000
 I5I  HN11  N11  C12  118.45  3.000
 I5I  HN11  N11  C10  119.59  3.000
 I5I  C12   N11  C10  106.12  3.000
 I5I  H12A  C12  H12  108.27  3.000
 I5I  H12A  C12  C13  111.85  3.000
 I5I  H12   C12  C13  112.97  3.000
 I5I  H12A  C12  N11  111.11  3.000
 I5I  H12   C12  N11  111.77  3.000
 I5I  C13   C12  N11  100.79  3.000
 I5I  H13A  C13  H13  106.87  3.000
 I5I  H13A  C13  N14  111.17  3.000
 I5I  H13   C13  N14  109.23  3.000
 I5I  H13A  C13  C12  112.71  3.000
 I5I  H13   C13  C12  111.21  3.000
 I5I  N14   C13  C12  105.67  3.000
 I5I  C13   N14  C10  106.01  3.000
 I5I  C16   N15  C1   178.96  3.000
 I5I  S17   C16  N15  180.00  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
 I5I  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 I5I  CONST_02  C7   C3   C2   C1    180.00   0.0  0
 I5I  CONST_03  C4   C5   C6   C1      0.00   0.0  0
 I5I  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 I5I  CONST_05  C5   C4   C3   C2      0.00   0.0  0
 I5I  CONST_06  O9   C4   C3   C2    180.00   0.0  0
 I5I  CONST_07  C8   C7   C3   C2    180.00   0.0  0
 I5I  CONST_08  C6   C1   C2   C3      0.00   0.0  0
 I5I  CONST_09  C6   C5   C4   C3      0.00   0.0  0
 I5I  CONST_10  C8   O9   C4   C3      0.00   0.0  0
 I5I  CONST_11  O9   C8   C7   C3      0.00   0.0  0
 I5I  CONST_12  C8   C7   C3   C4      0.00   0.0  0
 I5I  CONST_13  C7   C8   O9   C4      0.00   0.0  0
 I5I  CONST_14  C7   C3   C4   C5    180.00   0.0  0
 I5I  CONST_15  C8   O9   C4   C5    180.00   0.0  0
 I5I  CONST_16  O9   C4   C5   C6    180.00   0.0  0
 I5I  CONST_17  O9   C4   C3   C7      0.00   0.0  0
 I5I  CONST_18  C10  C8   C7   C3    180.00   0.0  0
 I5I  CONST_19  C10  C8   O9   C4    180.00   0.0  0
 I5I  CONST_20  C12  N11  C10  C8    180.00   0.0  0
 I5I  CONST_21  C13  N14  C10  C8    180.00   0.0  0
 I5I  CONST_23  C12  C13  N14  C10     0.00   0.0  0
 I5I  CONST_24  C13  N14  C10  N11     0.00   0.0  0
 I5I  CONST_26  N14  C10  N11  C12     0.00   0.0  0
 I5I  CONST_27  N15  C1   C2   C3    180.00   0.0  0
 I5I  CONST_28  N15  C1   C6   C5    180.00   0.0  0
 I5I  CONST_29  H5   C5   C6   C1    180.00   0.0  0
 I5I  CONST_30  H6   C6   C1   C2    180.00   0.0  0
 I5I  CONST_31  H7   C7   C3   C2      0.00   0.0  0
 I5I  CONST_32  H2   C2   C3   C4    180.00   0.0  0
 I5I  Var_01    N11  C10  C8   C7   -179.51  30.0  2
 I5I  Var_02    H12  C12  N11  C10   139.60  30.0  1
 I5I  Var_03    H13  C13  N14  C10  -107.37  30.0  1

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
 I5I  plan-1  C1    0.020
 I5I  plan-1  C2    0.020
 I5I  plan-1  C3    0.020
 I5I  plan-1  C4    0.020
 I5I  plan-1  C5    0.020
 I5I  plan-1  C6    0.020
 I5I  plan-1  C7    0.020
 I5I  plan-1  C8    0.020
 I5I  plan-1  O9    0.020
 I5I  plan-1  C10   0.020
 I5I  plan-1  N15   0.020
 I5I  plan-1  H2    0.020
 I5I  plan-1  H5    0.020
 I5I  plan-1  H6    0.020
 I5I  plan-1  H7    0.020
 I5I  plan-2  C8    0.020
 I5I  plan-2  C10   0.020
 I5I  plan-2  N11   0.020
 I5I  plan-2  C12   0.020
 I5I  plan-2  C13   0.020
 I5I  plan-2  N14   0.020
 I5I  plan-2  HN11  0.020
 I5I  plan-3  C1    0.020
 I5I  plan-3  N15   0.020
 I5I  plan-3  C16   0.020
 I5I  plan-3  S17   0.020

