# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 00:04:20 2022
#   Inital geometry file: a 74 line input string
#   Ligand name: 4-(1-benzofuran-5-yl)pyridine-2,6-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cc(cc(N)n1)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
 RHW  RHW  4-(1-benzofuran-5-yl)pyridine-2,6-diamine  ligand  28  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_RHW
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
 RHW  C1   C  CR6   0   0.460  40.9557  7.0974  10.2917
 RHW  N1   N  NH2   0  -0.838  40.2491  8.1763   9.8403
 RHW  O1   O  O     0  -0.431  44.6092  5.6763  17.0063
 RHW  C2   C  CR16  0  -0.490  41.5290  7.1008  11.5693
 RHW  N2   N  NH2   0  -0.838  41.8886  3.9954   8.9253
 RHW  C3   C  CR6   0   0.202  42.2816  5.9978  11.9567
 RHW  N3   N  N     0  -0.505  41.0940  6.0830   9.4408
 RHW  C4   C  CR16  0  -0.488  42.4332  4.9390  11.0686
 RHW  C5   C  CR6   0   0.460  41.8130  5.0272   9.8169
 RHW  C6   C  CR6   0   0.066  42.9089  5.9464  13.2954
 RHW  C7   C  CR16  0  -0.314  43.4564  7.1126  13.8630
 RHW  C8   C  CR16  0  -0.323  44.0535  7.1143  15.1113
 RHW  C9   C  CR56  0   0.355  44.0842  5.9055  15.7840
 RHW  C10  C  CR15  0   0.022  44.4180  4.3564  17.2695
 RHW  C11  C  CR15  0  -0.385  43.7875  3.7239  16.2609
 RHW  C12  C  CR56  0   0.078  43.5537  4.7265  15.2575
 RHW  C13  C  CR16  0  -0.395  42.9610  4.7474  13.9972
 RHW  H1   H  HNH2  0   0.377  39.6261  8.0060   9.0678
 RHW  H2   H  HNH2  0   0.385  39.8803  8.8083  10.5313
 RHW  H3   H  HCR6  0   0.250  41.3648  7.9350  12.2387
 RHW  H4   H  HNH2  0   0.377  41.6898  4.2220   7.9646
 RHW  H5   H  HNH2  0   0.386  42.6368  3.3330   9.0453
 RHW  H6   H  HCR6  0   0.250  43.0353  4.0754  11.3187
 RHW  H7   H  HCR6  0   0.258  43.4291  8.0367  13.3004
 RHW  H8   H  HCR6  0   0.272  44.4787  8.0164  15.5307
 RHW  H9   H  HCR5  0   0.288  44.7872  4.0063  18.2205
 RHW  H10  H  HCR5  0   0.266  43.5230  2.6796  16.2275
 RHW  H11  H  HCR6  0   0.257  42.5296  3.8454  13.5815

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
 RHW  N2   C5   single    1.366  0.020  1.366
 RHW  N3   C5   aromatic  1.332  0.020  1.332
 RHW  N3   C1   aromatic  1.331  0.020  1.331
 RHW  N1   C1   single    1.366  0.020  1.366
 RHW  C5   C4   aromatic  1.400  0.020  1.400
 RHW  C1   C2   aromatic  1.400  0.020  1.400
 RHW  C4   C3   aromatic  1.390  0.020  1.390
 RHW  C2   C3   aromatic  1.390  0.020  1.390
 RHW  C3   C6   single    1.479  0.020  1.479
 RHW  C6   C13  aromatic  1.390  0.020  1.390
 RHW  C6   C7   aromatic  1.408  0.020  1.408
 RHW  C13  C12  aromatic  1.393  0.020  1.393
 RHW  C7   C8   aromatic  1.384  0.020  1.384
 RHW  C12  C9   aromatic  1.396  0.020  1.396
 RHW  C12  C11  aromatic  1.438  0.020  1.438
 RHW  C8   C9   aromatic  1.384  0.020  1.384
 RHW  C9   O1   aromatic  1.350  0.020  1.350
 RHW  C11  C10  aromatic  1.347  0.020  1.347
 RHW  O1   C10  aromatic  1.359  0.020  1.359
 RHW  N1   H1   single    0.890  0.020  1.040
 RHW  N1   H2   single    0.890  0.020  1.040
 RHW  C2   H3   single    0.930  0.020  1.080
 RHW  N2   H4   single    0.890  0.020  1.040
 RHW  N2   H5   single    0.890  0.020  1.040
 RHW  C4   H6   single    0.930  0.020  1.080
 RHW  C7   H7   single    0.930  0.020  1.080
 RHW  C8   H8   single    0.930  0.020  1.080
 RHW  C10  H9   single    0.930  0.020  1.080
 RHW  C11  H10  single    0.930  0.020  1.080
 RHW  C13  H11  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
 RHW  N3   C1   C2   122.86  3.000
 RHW  C2   C1   N1   120.75  3.000
 RHW  N3   C1   N1   116.37  3.000
 RHW  H2   N1   H1   113.97  3.000
 RHW  H2   N1   C1   117.29  3.000
 RHW  H1   N1   C1   116.10  3.000
 RHW  C10  O1   C9   106.59  3.000
 RHW  H3   C2   C3   121.42  3.000
 RHW  H3   C2   C1   120.27  3.000
 RHW  C3   C2   C1   118.29  3.000
 RHW  H5   N2   H4   114.12  3.000
 RHW  H5   N2   C5   117.42  3.000
 RHW  H4   N2   C5   116.23  3.000
 RHW  C6   C3   C4   120.36  3.000
 RHW  C6   C3   C2   120.62  3.000
 RHW  C4   C3   C2   119.02  3.000
 RHW  C5   N3   C1   118.66  3.000
 RHW  H6   C4   C5   120.24  3.000
 RHW  H6   C4   C3   121.38  3.000
 RHW  C5   C4   C3   118.36  3.000
 RHW  C4   C5   N3   122.81  3.000
 RHW  C4   C5   N2   120.77  3.000
 RHW  N3   C5   N2   116.39  3.000
 RHW  C13  C6   C7   119.76  3.000
 RHW  C7   C6   C3   120.06  3.000
 RHW  C13  C6   C3   120.18  3.000
 RHW  H7   C7   C8   118.61  3.000
 RHW  H7   C7   C6   119.21  3.000
 RHW  C8   C7   C6   122.17  3.000
 RHW  H8   C8   C9   122.09  3.000
 RHW  H8   C8   C7   121.35  3.000
 RHW  C9   C8   C7   116.56  3.000
 RHW  C12  C9   C8   123.10  3.000
 RHW  C8   C9   O1   126.67  3.000
 RHW  C12  C9   O1   110.23  3.000
 RHW  H9   C10  C11  131.91  3.000
 RHW  H9   C10  O1   115.96  3.000
 RHW  C11  C10  O1   112.13  3.000
 RHW  H10  C11  C12  127.90  3.000
 RHW  H10  C11  C10  126.36  3.000
 RHW  C12  C11  C10  105.74  3.000
 RHW  C13  C12  C11  135.33  3.000
 RHW  C11  C12  C9   105.31  3.000
 RHW  C13  C12  C9   119.36  3.000
 RHW  H11  C13  C12  120.29  3.000
 RHW  H11  C13  C6   120.65  3.000
 RHW  C12  C13  C6   119.05  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
 RHW  CONST_01  C4   C5   N3   C1     0.00  0.0  0
 RHW  CONST_02  C4   C3   C2   C1     0.00  0.0  0
 RHW  CONST_03  C6   C3   C2   C1   180.00  0.0  0
 RHW  CONST_04  C13  C12  C9   O1   180.00  0.0  0
 RHW  CONST_05  C11  C12  C9   O1     0.00  0.0  0
 RHW  CONST_06  C7   C8   C9   O1   180.00  0.0  0
 RHW  CONST_07  C12  C11  C10  O1     0.00  0.0  0
 RHW  CONST_08  C5   N3   C1   C2     0.00  0.0  0
 RHW  CONST_09  C5   C4   C3   C2     0.00  0.0  0
 RHW  CONST_12  N3   C5   C4   C3     0.00  0.0  0
 RHW  CONST_13  N3   C1   C2   C3     0.00  0.0  0
 RHW  CONST_14  C12  C13  C6   C3   180.00  0.0  0
 RHW  CONST_15  C8   C7   C6   C3   180.00  0.0  0
 RHW  CONST_18  C6   C3   C4   C5   180.00  0.0  0
 RHW  CONST_19  C9   C12  C13  C6     0.00  0.0  0
 RHW  CONST_20  C11  C12  C13  C6   180.00  0.0  0
 RHW  CONST_21  C9   C8   C7   C6     0.00  0.0  0
 RHW  CONST_22  C12  C13  C6   C7     0.00  0.0  0
 RHW  CONST_23  C12  C9   C8   C7     0.00  0.0  0
 RHW  CONST_24  C13  C6   C7   C8     0.00  0.0  0
 RHW  CONST_25  C13  C12  C9   C8     0.00  0.0  0
 RHW  CONST_26  C11  C12  C9   C8   180.00  0.0  0
 RHW  CONST_27  C10  O1   C9   C8   180.00  0.0  0
 RHW  CONST_28  C10  C11  C12  C9     0.00  0.0  0
 RHW  CONST_29  C11  C10  O1   C9     0.00  0.0  0
 RHW  CONST_30  C13  C12  C11  C10  180.00  0.0  0
 RHW  CONST_31  C12  C9   O1   C10    0.00  0.0  0
 RHW  CONST_32  N2   C5   N3   C1   180.00  0.0  0
 RHW  CONST_33  C5   N3   C1   N1   180.00  0.0  0
 RHW  CONST_34  C3   C2   C1   N1   180.00  0.0  0
 RHW  CONST_35  C3   C4   C5   N2   180.00  0.0  0
 RHW  CONST_36  H8   C8   C9   O1     0.00  0.0  0
 RHW  CONST_37  H10  C11  C10  O1   180.00  0.0  0
 RHW  CONST_38  H6   C4   C3   C2   180.00  0.0  0
 RHW  CONST_39  H11  C13  C6   C3     0.00  0.0  0
 RHW  CONST_40  H7   C7   C6   C3     0.00  0.0  0
 RHW  CONST_41  H3   C2   C1   N3   180.00  0.0  0
 RHW  CONST_42  H9   C10  O1   C9   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
 RHW  plan-1  C1   0.020
 RHW  plan-1  N1   0.020
 RHW  plan-1  C2   0.020
 RHW  plan-1  N2   0.020
 RHW  plan-1  C3   0.020
 RHW  plan-1  N3   0.020
 RHW  plan-1  C4   0.020
 RHW  plan-1  C5   0.020
 RHW  plan-1  C6   0.020
 RHW  plan-1  H3   0.020
 RHW  plan-1  H6   0.020
 RHW  plan-2  O1   0.020
 RHW  plan-2  C3   0.020
 RHW  plan-2  C6   0.020
 RHW  plan-2  C7   0.020
 RHW  plan-2  C8   0.020
 RHW  plan-2  C9   0.020
 RHW  plan-2  C10  0.020
 RHW  plan-2  C11  0.020
 RHW  plan-2  C12  0.020
 RHW  plan-2  C13  0.020
 RHW  plan-2  H7   0.020
 RHW  plan-2  H8   0.020
 RHW  plan-2  H9   0.020
 RHW  plan-2  H10  0.020
 RHW  plan-2  H11  0.020
 RHW  plan-3  C1   0.020
 RHW  plan-3  N1   0.020
 RHW  plan-3  H1   0.020
 RHW  plan-3  H2   0.020
 RHW  plan-4  N2   0.020
 RHW  plan-4  C5   0.020
 RHW  plan-4  H4   0.020
 RHW  plan-4  H5   0.020

