# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 23:30:53 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 1-[6-(furan-2-yl)pyridin-3-yl]methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1ccc(nc1)c2occc2
#
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
 5HQ  5HQ  1-[6-(furan-2-yl)pyridin-3-yl]methanamine  ligand  23  13  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5HQ
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
 5HQ  C4   C  CR6   0   0.141  -0.3920   0.0851  -0.0489
 5HQ  C5   C  CR5   0   0.352  -1.8431   0.1586   0.0101
 5HQ  C6   C  CR15  0  -0.357  -2.7083   1.1997  -0.1320
 5HQ  N1   N  N     0  -0.426   0.2324   1.2361  -0.2919
 5HQ  C7   C  CR15  0  -0.333  -4.0146   0.6558   0.0221
 5HQ  C8   C  CR15  0   0.000  -3.8446  -0.6697   0.2459
 5HQ  C9   C  CR16  0  -0.125   1.5538   1.2353  -0.3659
 5HQ  N    N  NH2   0  -0.792   4.5092  -0.6143   0.6734
 5HQ  C1   C  CR6   0   0.023   2.3479   0.1037  -0.2121
 5HQ  C3   C  CR16  0  -0.302   0.3058  -1.1092   0.1381
 5HQ  C2   C  CR16  0  -0.179   1.6862  -1.0896   0.0572
 5HQ  O    O  O     0  -0.415  -2.5338  -0.9789   0.2403
 5HQ  H1   H  HCR5  0   0.263  -2.4434   2.2265  -0.3221
 5HQ  H2   H  HCR5  0   0.268  -4.9543   1.1811  -0.0293
 5HQ  H3   H  HCR5  0   0.281  -4.5321  -1.4813   0.4196
 5HQ  H4   H  HCR6  0   0.255   2.0206   2.1971  -0.5591
 5HQ  H5   H  HNH2  0   0.355   5.5007  -0.6473   0.4750
 5HQ  H6   H  HNH2  0   0.345   4.4174  -0.1542   1.5704
 5HQ  H8   H  HCH2  0   0.219   4.1450   1.2302  -0.3725
 5HQ  H9   H  HCH2  0   0.245   4.1230  -0.2380  -1.3226
 5HQ  H10  H  HCR6  0   0.268  -0.2134  -2.0349   0.3448
 5HQ  H11  H  HCR6  0   0.263   2.2522  -1.9998   0.2075
 5HQ  C    C  CH2   0  -0.350   3.8433   0.1744  -0.3486

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
 5HQ  N   C    single    1.453  0.020  1.453
 5HQ  C2  C3   aromatic  1.383  0.020  1.383
 5HQ  C2  C1   aromatic  1.391  0.020  1.391
 5HQ  C3  C4   aromatic  1.396  0.020  1.396
 5HQ  C   C1   single    1.503  0.020  1.503
 5HQ  C1  C9   aromatic  1.391  0.020  1.391
 5HQ  C4  C5   single    1.454  0.020  1.454
 5HQ  C4  N1   aromatic  1.332  0.020  1.332
 5HQ  C6  C5   aromatic  1.361  0.020  1.361
 5HQ  C6  C7   aromatic  1.423  0.020  1.423
 5HQ  C9  N1   aromatic  1.323  0.020  1.323
 5HQ  C5  O    aromatic  1.350  0.020  1.350
 5HQ  C7  C8   aromatic  1.355  0.020  1.355
 5HQ  O   C8   aromatic  1.347  0.020  1.347
 5HQ  C6  H1   single    0.930  0.020  1.080
 5HQ  C7  H2   single    0.930  0.020  1.080
 5HQ  C8  H3   single    0.930  0.020  1.080
 5HQ  C9  H4   single    0.930  0.020  1.080
 5HQ  N   H5   single    0.890  0.020  1.040
 5HQ  N   H6   single    0.890  0.020  1.040
 5HQ  C   H8   single    0.970  0.020  1.090
 5HQ  C   H9   single    0.970  0.020  1.090
 5HQ  C3  H10  single    0.930  0.020  1.080
 5HQ  C2  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
 5HQ  C3   C4  N1  121.97  3.000
 5HQ  N1   C4  C5  115.57  3.000
 5HQ  C3   C4  C5  122.46  3.000
 5HQ  O    C5  C6  109.69  3.000
 5HQ  O    C5  C4  118.34  3.000
 5HQ  C6   C5  C4  131.97  3.000
 5HQ  H1   C6  C7  127.52  3.000
 5HQ  H1   C6  C5  126.24  3.000
 5HQ  C7   C6  C5  106.24  3.000
 5HQ  C9   N1  C4  118.54  3.000
 5HQ  H2   C7  C8  126.45  3.000
 5HQ  H2   C7  C6  127.50  3.000
 5HQ  C8   C7  C6  106.05  3.000
 5HQ  H3   C8  O   116.66  3.000
 5HQ  H3   C8  C7  133.09  3.000
 5HQ  O    C8  C7  110.25  3.000
 5HQ  H4   C9  C1  119.64  3.000
 5HQ  H4   C9  N1  116.00  3.000
 5HQ  C1   C9  N1  124.36  3.000
 5HQ  H6   N   H5  106.11  3.000
 5HQ  H6   N   C   109.58  3.000
 5HQ  H5   N   C   109.21  3.000
 5HQ  C2   C1  C   122.09  3.000
 5HQ  C    C1  C9  121.31  3.000
 5HQ  C2   C1  C9  116.60  3.000
 5HQ  H10  C3  C2  120.17  3.000
 5HQ  H10  C3  C4  121.20  3.000
 5HQ  C2   C3  C4  118.62  3.000
 5HQ  H11  C2  C3  120.12  3.000
 5HQ  H11  C2  C1  119.98  3.000
 5HQ  C3   C2  C1  119.90  3.000
 5HQ  C8   O   C5  107.77  3.000
 5HQ  H9   C   H8  105.83  3.000
 5HQ  H9   C   C1  108.51  3.000
 5HQ  H8   C   C1  108.69  3.000
 5HQ  H9   C   N   107.73  3.000
 5HQ  H8   C   N   114.28  3.000
 5HQ  C1   C   N   111.50  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
 5HQ  CONST_01  C1   C2  C3  C4    0.00   0.0  0
 5HQ  CONST_02  C7   C6  C5  C4  180.00   0.0  0
 5HQ  CONST_03  C8   O   C5  C4  180.00   0.0  0
 5HQ  CONST_04  C1   C9  N1  C4    0.00   0.0  0
 5HQ  CONST_05  C2   C3  C4  C5  180.00   0.0  0
 5HQ  CONST_06  C9   N1  C4  C5  180.00   0.0  0
 5HQ  CONST_07  C8   C7  C6  C5    0.00   0.0  0
 5HQ  CONST_08  C7   C8  O   C5    0.00   0.0  0
 5HQ  CONST_09  C3   C4  C5  C6  180.00   0.0  0
 5HQ  CONST_10  N1   C4  C5  C6    0.00   0.0  0
 5HQ  CONST_11  C8   O   C5  C6    0.00   0.0  0
 5HQ  CONST_12  O    C8  C7  C6    0.00   0.0  0
 5HQ  CONST_13  C2   C3  C4  N1    0.00   0.0  0
 5HQ  CONST_14  O    C5  C4  N1  180.00   0.0  0
 5HQ  CONST_15  C2   C1  C9  N1    0.00   0.0  0
 5HQ  CONST_16  O    C5  C6  C7    0.00   0.0  0
 5HQ  CONST_17  C3   C2  C1  C9    0.00   0.0  0
 5HQ  CONST_18  C3   C4  N1  C9    0.00   0.0  0
 5HQ  CONST_19  O    C5  C4  C3    0.00   0.0  0
 5HQ  CONST_20  C    C1  C9  N1  180.00   0.0  0
 5HQ  CONST_21  C3   C2  C1  C   180.00   0.0  0
 5HQ  CONST_22  H11  C2  C3  C4  180.00   0.0  0
 5HQ  CONST_23  H1   C6  C5  C4    0.00   0.0  0
 5HQ  CONST_24  H4   C9  N1  C4  180.00   0.0  0
 5HQ  CONST_25  H10  C3  C4  C5    0.00   0.0  0
 5HQ  CONST_26  H2   C7  C6  C5  180.00   0.0  0
 5HQ  CONST_27  H3   C8  O   C5  180.00   0.0  0
 5HQ  Var_01    N    C   C1  C9  138.00  30.0  2
 5HQ  Var_02    H5   N   C   C1  172.25  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
 5HQ  plan-1  C4   0.020
 5HQ  plan-1  C5   0.020
 5HQ  plan-1  C6   0.020
 5HQ  plan-1  C7   0.020
 5HQ  plan-1  C8   0.020
 5HQ  plan-1  O    0.020
 5HQ  plan-1  H1   0.020
 5HQ  plan-1  H2   0.020
 5HQ  plan-1  H3   0.020
 5HQ  plan-2  C4   0.020
 5HQ  plan-2  C5   0.020
 5HQ  plan-2  N1   0.020
 5HQ  plan-2  C9   0.020
 5HQ  plan-2  C1   0.020
 5HQ  plan-2  C3   0.020
 5HQ  plan-2  C2   0.020
 5HQ  plan-2  H4   0.020
 5HQ  plan-2  H10  0.020
 5HQ  plan-2  H11  0.020
 5HQ  plan-2  C    0.020

