# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 01:01:04 2022
#   Inital geometry file: a 70 line input string
#   Ligand name: 4-(1-benzofuran-5-yl)pyridin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cc(ccn1)c2ccc3occc3c2
#
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
 RJ8  RJ8  4-(1-benzofuran-5-yl)pyridin-2-amine  ligand  26  16  .  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_RJ8
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
 RJ8  C1   C  CR6   0   0.464  40.9845  7.0861  10.3180
 RJ8  N1   N  NH2   0  -0.837  40.2615  8.1562   9.8797
 RJ8  O1   O  O     0  -0.430  44.4362  5.6332  17.1430
 RJ8  C2   C  CR16  0  -0.059  41.9182  5.0613   9.8527
 RJ8  N2   N  N     0  -0.459  41.1762  6.0901   9.4552
 RJ8  C3   C  CR16  0  -0.416  42.4997  4.9531  11.0988
 RJ8  C4   C  CR6   0   0.190  42.2958  5.9917  12.0176
 RJ8  C5   C  CR16  0  -0.454  41.5267  7.0692  11.6147
 RJ8  C6   C  CR6   0   0.073  42.8766  5.9324  13.3749
 RJ8  C7   C  CR16  0  -0.394  42.9573  4.7166  14.0445
 RJ8  C8   C  CR56  0   0.077  43.4991  4.6865  15.3270
 RJ8  C9   C  CR56  0   0.357  43.9521  5.8733  15.9065
 RJ8  C10  C  CR15  0   0.023  44.2958  4.2990  17.3629
 RJ8  C11  C  CR15  0  -0.384  43.7374  3.6674  16.3123
 RJ8  C12  C  CR16  0  -0.323  43.8932  7.0981  15.2658
 RJ8  C13  C  CR16  0  -0.314  43.3473  7.1058  13.9946
 RJ8  H1   H  HNH2  0   0.381  39.6803  8.0015   9.0721
 RJ8  H2   H  HNH2  0   0.389  39.8567  8.7664  10.5701
 RJ8  H3   H  HCR6  0   0.253  42.0614  4.2711   9.1228
 RJ8  H4   H  HCR6  0   0.254  43.1097  4.0940  11.3406
 RJ8  H5   H  HCR6  0   0.262  41.3169  7.8885  12.2912
 RJ8  H6   H  HCR6  0   0.259  42.5856  3.8078  13.5884
 RJ8  H7   H  HCR5  0   0.288  44.6410  3.9399  18.3196
 RJ8  H8   H  HCR5  0   0.267  43.5231  2.6135  16.2406
 RJ8  H9   H  HCR6  0   0.273  44.2593  8.0059  15.7267
 RJ8  H10  H  HCR6  0   0.259  43.3022  8.0435  13.4561

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
 RJ8  N2   C2   aromatic  1.329  0.020  1.329
 RJ8  N2   C1   aromatic  1.332  0.020  1.332
 RJ8  N1   C1   single    1.364  0.020  1.364
 RJ8  C2   C3   aromatic  1.379  0.020  1.379
 RJ8  C1   C5   aromatic  1.406  0.020  1.406
 RJ8  C3   C4   aromatic  1.402  0.020  1.402
 RJ8  C5   C4   aromatic  1.384  0.020  1.384
 RJ8  C4   C6   single    1.478  0.020  1.478
 RJ8  C6   C7   aromatic  1.390  0.020  1.390
 RJ8  C6   C13  aromatic  1.408  0.020  1.408
 RJ8  C7   C8   aromatic  1.393  0.020  1.393
 RJ8  C13  C12  aromatic  1.383  0.020  1.383
 RJ8  C8   C9   aromatic  1.396  0.020  1.396
 RJ8  C8   C11  aromatic  1.437  0.020  1.437
 RJ8  C12  C9   aromatic  1.384  0.020  1.384
 RJ8  C9   O1   aromatic  1.349  0.020  1.349
 RJ8  C11  C10  aromatic  1.347  0.020  1.347
 RJ8  O1   C10  aromatic  1.359  0.020  1.359
 RJ8  N1   H1   single    0.890  0.020  1.040
 RJ8  N1   H2   single    0.890  0.020  1.040
 RJ8  C2   H3   single    0.930  0.020  1.080
 RJ8  C3   H4   single    0.930  0.020  1.080
 RJ8  C5   H5   single    0.930  0.020  1.080
 RJ8  C7   H6   single    0.930  0.020  1.080
 RJ8  C10  H7   single    0.930  0.020  1.080
 RJ8  C11  H8   single    0.930  0.020  1.080
 RJ8  C12  H9   single    0.930  0.020  1.080
 RJ8  C13  H10  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
 RJ8  C5   C1   N2   122.23  3.000
 RJ8  C5   C1   N1   120.69  3.000
 RJ8  N2   C1   N1   117.06  3.000
 RJ8  H2   N1   H1   114.29  3.000
 RJ8  H2   N1   C1   117.93  3.000
 RJ8  H1   N1   C1   116.30  3.000
 RJ8  C10  O1   C9   106.61  3.000
 RJ8  H3   C2   C3   119.66  3.000
 RJ8  H3   C2   N2   115.85  3.000
 RJ8  C3   C2   N2   124.49  3.000
 RJ8  C2   N2   C1   117.74  3.000
 RJ8  H4   C3   C4   121.62  3.000
 RJ8  H4   C3   C2   120.15  3.000
 RJ8  C4   C3   C2   118.21  3.000
 RJ8  C6   C4   C5   121.14  3.000
 RJ8  C6   C4   C3   121.02  3.000
 RJ8  C5   C4   C3   117.84  3.000
 RJ8  H5   C5   C4   120.98  3.000
 RJ8  H5   C5   C1   119.51  3.000
 RJ8  C4   C5   C1   119.49  3.000
 RJ8  C13  C6   C7   119.83  3.000
 RJ8  C13  C6   C4   120.15  3.000
 RJ8  C7   C6   C4   120.02  3.000
 RJ8  H6   C7   C8   120.23  3.000
 RJ8  H6   C7   C6   120.75  3.000
 RJ8  C8   C7   C6   119.01  3.000
 RJ8  C11  C8   C9   105.33  3.000
 RJ8  C11  C8   C7   135.32  3.000
 RJ8  C9   C8   C7   119.35  3.000
 RJ8  C12  C9   C8   123.12  3.000
 RJ8  C12  C9   O1   126.66  3.000
 RJ8  C8   C9   O1   110.21  3.000
 RJ8  H7   C10  C11  131.93  3.000
 RJ8  H7   C10  O1   115.93  3.000
 RJ8  C11  C10  O1   112.14  3.000
 RJ8  H8   C11  C10  126.36  3.000
 RJ8  H8   C11  C8   127.93  3.000
 RJ8  C10  C11  C8   105.72  3.000
 RJ8  H9   C12  C13  121.35  3.000
 RJ8  H9   C12  C9   122.08  3.000
 RJ8  C13  C12  C9   116.57  3.000
 RJ8  H10  C13  C12  118.59  3.000
 RJ8  H10  C13  C6   119.28  3.000
 RJ8  C12  C13  C6   122.12  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
 RJ8  CONST_01  C3   C2   N2   C1     0.00  0.0  0
 RJ8  CONST_02  C3   C4   C5   C1     0.00  0.0  0
 RJ8  CONST_03  C6   C4   C5   C1   180.00  0.0  0
 RJ8  CONST_04  C7   C8   C9   O1   180.00  0.0  0
 RJ8  CONST_05  C11  C8   C9   O1     0.00  0.0  0
 RJ8  CONST_06  C13  C12  C9   O1   180.00  0.0  0
 RJ8  CONST_07  C8   C11  C10  O1     0.00  0.0  0
 RJ8  CONST_08  C5   C1   N2   C2     0.00  0.0  0
 RJ8  CONST_09  C5   C4   C3   C2     0.00  0.0  0
 RJ8  CONST_10  C6   C4   C3   C2   180.00  0.0  0
 RJ8  CONST_11  C4   C3   C2   N2     0.00  0.0  0
 RJ8  CONST_12  C4   C5   C1   N2     0.00  0.0  0
 RJ8  CONST_15  C8   C7   C6   C4   180.00  0.0  0
 RJ8  CONST_16  C12  C13  C6   C4   180.00  0.0  0
 RJ8  CONST_19  C9   C8   C7   C6     0.00  0.0  0
 RJ8  CONST_20  C11  C8   C7   C6   180.00  0.0  0
 RJ8  CONST_21  C9   C12  C13  C6     0.00  0.0  0
 RJ8  CONST_22  C12  C13  C6   C7     0.00  0.0  0
 RJ8  CONST_23  C12  C9   C8   C7     0.00  0.0  0
 RJ8  CONST_24  C10  C11  C8   C7   180.00  0.0  0
 RJ8  CONST_25  C13  C6   C7   C8     0.00  0.0  0
 RJ8  CONST_26  C13  C12  C9   C8     0.00  0.0  0
 RJ8  CONST_27  C10  O1   C9   C8     0.00  0.0  0
 RJ8  CONST_28  C10  C11  C8   C9     0.00  0.0  0
 RJ8  CONST_29  C11  C10  O1   C9     0.00  0.0  0
 RJ8  CONST_30  C12  C9   O1   C10  180.00  0.0  0
 RJ8  CONST_31  C12  C9   C8   C11  180.00  0.0  0
 RJ8  CONST_32  C2   N2   C1   N1   180.00  0.0  0
 RJ8  CONST_33  C4   C5   C1   N1   180.00  0.0  0
 RJ8  CONST_34  H3   C2   N2   C1   180.00  0.0  0
 RJ8  CONST_35  H9   C12  C9   O1     0.00  0.0  0
 RJ8  CONST_36  H8   C11  C10  O1   180.00  0.0  0
 RJ8  CONST_37  H4   C3   C2   N2   180.00  0.0  0
 RJ8  CONST_38  H5   C5   C1   N2   180.00  0.0  0
 RJ8  CONST_39  H6   C7   C6   C4     0.00  0.0  0
 RJ8  CONST_40  H10  C13  C6   C4     0.00  0.0  0
 RJ8  CONST_41  H7   C10  C11  C8   180.00  0.0  0

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
 RJ8  plan-1  C1   0.020
 RJ8  plan-1  N1   0.020
 RJ8  plan-1  C2   0.020
 RJ8  plan-1  N2   0.020
 RJ8  plan-1  C3   0.020
 RJ8  plan-1  C4   0.020
 RJ8  plan-1  C5   0.020
 RJ8  plan-1  C6   0.020
 RJ8  plan-1  H3   0.020
 RJ8  plan-1  H4   0.020
 RJ8  plan-1  H5   0.020
 RJ8  plan-2  O1   0.020
 RJ8  plan-2  C4   0.020
 RJ8  plan-2  C6   0.020
 RJ8  plan-2  C7   0.020
 RJ8  plan-2  C8   0.020
 RJ8  plan-2  C9   0.020
 RJ8  plan-2  C10  0.020
 RJ8  plan-2  C11  0.020
 RJ8  plan-2  C12  0.020
 RJ8  plan-2  C13  0.020
 RJ8  plan-2  H6   0.020
 RJ8  plan-2  H7   0.020
 RJ8  plan-2  H8   0.020
 RJ8  plan-2  H9   0.020
 RJ8  plan-2  H10  0.020
 RJ8  plan-3  C1   0.020
 RJ8  plan-3  N1   0.020
 RJ8  plan-3  H1   0.020
 RJ8  plan-3  H2   0.020

