# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 22:17:45 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N#Cc1ccc2nncn2c1NCc3occc3
#
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
 LQG  LQG  5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile  ligand  27  18  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LQG
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
 LQG  C1   C  CR6   0  -0.177   1.2568   1.6645  -0.0051
 LQG  C2   C  CR16  0  -0.136   2.6068   1.9081  -0.4141
 LQG  C3   C  CR16  0  -0.375   3.5056   0.9082  -0.5577
 LQG  C11  C  CR15  0  -0.003  -4.0643  -1.5367  -0.8664
 LQG  N    N  NS    0  -0.257  -0.1280   3.7647   0.5172
 LQG  C    C  CSP   0   0.041   0.4582   2.7995   0.2777
 LQG  C6   C  CR6   0   0.719   0.8019   0.3707   0.2116
 LQG  N3   N  N     0  -0.606   1.7433  -0.6225   0.0566
 LQG  C5   C  CR15  0   0.054   1.6393  -1.9828   0.1767
 LQG  N2   N  N     0  -0.298   2.7895  -2.5254  -0.0688
 LQG  N1   N  N     0  -0.347   3.6828  -1.5593  -0.3689
 LQG  C4   C  CR56  0   0.489   3.0604  -0.4089  -0.3002
 LQG  N4   N  NH1   0  -0.692  -0.4330  -0.0308   0.5322
 LQG  C7   C  CH2   0  -0.391  -1.6507   0.7590   0.4192
 LQG  C8   C  CR5   0   0.347  -2.8231  -0.1304   0.2392
 LQG  O    O  O     0  -0.403  -2.9333  -0.8060  -0.9264
 LQG  C10  C  CR15  0  -0.329  -4.6884  -1.3432   0.3183
 LQG  C9   C  CR15  0  -0.366  -3.8727  -0.4227   1.0438
 LQG  H1   H  HCR6  0   0.294   2.9029   2.9329  -0.5897
 LQG  H2   H  HCR6  0   0.290   4.5274   1.0826  -0.8582
 LQG  H3   H  HCR5  0   0.281  -4.2971  -2.1393  -1.7292
 LQG  H4   H  HCR5  0   0.321   0.7388  -2.5148   0.4344
 LQG  H5   H  HNH1  0   0.424  -0.5280  -0.9030   1.0304
 LQG  H6   H  HCH2  0   0.288  -1.8164   1.3751   1.3046
 LQG  H7   H  HCH2  0   0.292  -1.5530   1.4255  -0.4391
 LQG  H8   H  HCR5  0   0.267  -5.6120  -1.7958   0.6394
 LQG  H9   H  HCR5  0   0.270  -4.0463  -0.0311   2.0332

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
 LQG  N2   N1   aromatic  1.350  0.020  1.350
 LQG  N2   C5   aromatic  1.295  0.020  1.295
 LQG  N1   C4   aromatic  1.310  0.020  1.310
 LQG  C5   N3   aromatic  1.369  0.020  1.369
 LQG  C4   N3   aromatic  1.381  0.020  1.381
 LQG  C4   C3   aromatic  1.414  0.020  1.414
 LQG  N3   C6   aromatic  1.377  0.020  1.377
 LQG  C3   C2   aromatic  1.352  0.020  1.352
 LQG  C10  C9   aromatic  1.428  0.020  1.428
 LQG  C10  C11  aromatic  1.353  0.020  1.353
 LQG  C9   C8   aromatic  1.354  0.020  1.354
 LQG  C6   N4   single    1.338  0.020  1.338
 LQG  C6   C1   aromatic  1.388  0.020  1.388
 LQG  N4   C7   single    1.456  0.020  1.456
 LQG  C2   C1   aromatic  1.431  0.020  1.431
 LQG  C11  O    aromatic  1.348  0.020  1.348
 LQG  C8   O    aromatic  1.352  0.020  1.352
 LQG  C8   C7   single    1.483  0.020  1.483
 LQG  C1   C    single    1.416  0.020  1.416
 LQG  C    N    triple    1.154  0.020  1.154
 LQG  C2   H1   single    0.930  0.020  1.080
 LQG  C3   H2   single    0.930  0.020  1.080
 LQG  C11  H3   single    0.930  0.020  1.080
 LQG  C5   H4   single    0.930  0.020  1.080
 LQG  N4   H5   single    0.860  0.020  1.020
 LQG  C7   H6   single    0.970  0.020  1.090
 LQG  C7   H7   single    0.970  0.020  1.090
 LQG  C10  H8   single    0.930  0.020  1.080
 LQG  C9   H9   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
 LQG  C6   C1   C    122.06  3.000
 LQG  C    C1   C2   116.90  3.000
 LQG  C6   C1   C2   120.81  3.000
 LQG  H1   C2   C3   120.11  3.000
 LQG  H1   C2   C1   117.78  3.000
 LQG  C3   C2   C1   122.10  3.000
 LQG  H2   C3   C4   119.95  3.000
 LQG  H2   C3   C2   122.64  3.000
 LQG  C4   C3   C2   117.40  3.000
 LQG  H3   C11  C10  132.95  3.000
 LQG  H3   C11  O    116.66  3.000
 LQG  C10  C11  O    110.39  3.000
 LQG  N    C    C1   180.00  3.000
 LQG  N4   C6   N3   116.21  3.000
 LQG  N4   C6   C1   128.28  3.000
 LQG  N3   C6   C1   115.50  3.000
 LQG  C4   N3   C5   104.40  3.000
 LQG  C4   N3   C6   124.70  3.000
 LQG  C5   N3   C6   130.89  3.000
 LQG  H4   C5   N2   125.50  3.000
 LQG  H4   C5   N3   125.10  3.000
 LQG  N2   C5   N3   109.40  3.000
 LQG  N1   N2   C5   109.27  3.000
 LQG  C4   N1   N2   107.62  3.000
 LQG  N1   C4   N3   109.32  3.000
 LQG  N3   C4   C3   119.43  3.000
 LQG  N1   C4   C3   131.23  3.000
 LQG  H5   N4   C7   115.38  3.000
 LQG  H5   N4   C6   117.69  3.000
 LQG  C7   N4   C6   126.22  3.000
 LQG  H7   C7   H6   107.87  3.000
 LQG  H7   C7   C8   109.99  3.000
 LQG  H6   C7   C8   108.49  3.000
 LQG  H7   C7   N4   108.52  3.000
 LQG  H6   C7   N4   111.73  3.000
 LQG  C8   C7   N4   110.21  3.000
 LQG  C9   C8   O    109.95  3.000
 LQG  O    C8   C7   117.97  3.000
 LQG  C9   C8   C7   132.08  3.000
 LQG  C8   O    C11  107.52  3.000
 LQG  H8   C10  C9   127.52  3.000
 LQG  H8   C10  C11  126.60  3.000
 LQG  C9   C10  C11  105.88  3.000
 LQG  H9   C9   C10  127.47  3.000
 LQG  H9   C9   C8   126.27  3.000
 LQG  C10  C9   C8   106.26  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
 LQG  CONST_01  C5   N3   C6   C1   180.00   0.0  0
 LQG  CONST_02  C4   N3   C6   C1     0.00   0.0  0
 LQG  CONST_03  C4   C3   C2   C1     0.00   0.0  0
 LQG  CONST_04  N1   C4   C3   C2   180.00   0.0  0
 LQG  CONST_05  N3   C4   C3   C2     0.00   0.0  0
 LQG  CONST_06  N3   C6   C1   C2     0.00   0.0  0
 LQG  CONST_07  N2   N1   C4   C3   180.00   0.0  0
 LQG  CONST_08  C5   N3   C4   C3   180.00   0.0  0
 LQG  CONST_09  C6   N3   C4   C3     0.00   0.0  0
 LQG  CONST_10  C6   C1   C2   C3     0.00   0.0  0
 LQG  CONST_11  C8   C9   C10  C11    0.00   0.0  0
 LQG  CONST_12  C9   C8   O    C11    0.00   0.0  0
 LQG  CONST_13  N2   C5   N3   C6   180.00   0.0  0
 LQG  CONST_14  N1   C4   N3   C6   180.00   0.0  0
 LQG  CONST_15  N1   N2   C5   N3     0.00   0.0  0
 LQG  CONST_16  N2   N1   C4   N3     0.00   0.0  0
 LQG  CONST_17  C4   N1   N2   C5     0.00   0.0  0
 LQG  CONST_18  N1   C4   N3   C5     0.00   0.0  0
 LQG  CONST_19  C4   N3   C5   N2     0.00   0.0  0
 LQG  CONST_20  C10  C11  O    C8     0.00   0.0  0
 LQG  CONST_21  C9   C10  C11  O      0.00   0.0  0
 LQG  CONST_22  C10  C9   C8   O      0.00   0.0  0
 LQG  CONST_23  N4   C6   C1   C2   180.00   0.0  0
 LQG  CONST_24  C    C1   C2   C3   180.00   0.0  0
 LQG  CONST_25  C7   C8   O    C11  180.00   0.0  0
 LQG  CONST_26  N3   C6   C1   C    180.00   0.0  0
 LQG  CONST_27  N4   C6   N3   C5     0.00   0.0  0
 LQG  CONST_28  N4   C6   N3   C4   180.00   0.0  0
 LQG  CONST_29  C10  C9   C8   C7   180.00   0.0  0
 LQG  CONST_30  H2   C3   C2   C1   180.00   0.0  0
 LQG  CONST_31  H9   C9   C10  C11  180.00   0.0  0
 LQG  CONST_32  H4   C5   N3   C6     0.00   0.0  0
 LQG  CONST_33  H1   C2   C1   C6   180.00   0.0  0
 LQG  CONST_34  H8   C10  C9   C8   180.00   0.0  0
 LQG  CONST_35  H3   C11  O    C8   180.00   0.0  0
 LQG  Var_01    C8   C7   N4   C6   153.40  30.0  3
 LQG  Var_02    C9   C8   C7   N4   111.35  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
 LQG  plan-1  C11  0.020
 LQG  plan-1  C7   0.020
 LQG  plan-1  C8   0.020
 LQG  plan-1  O    0.020
 LQG  plan-1  C10  0.020
 LQG  plan-1  C9   0.020
 LQG  plan-1  H3   0.020
 LQG  plan-1  H8   0.020
 LQG  plan-1  H9   0.020
 LQG  plan-2  C1   0.020
 LQG  plan-2  C2   0.020
 LQG  plan-2  C3   0.020
 LQG  plan-2  N    0.020
 LQG  plan-2  C    0.020
 LQG  plan-2  C6   0.020
 LQG  plan-2  N3   0.020
 LQG  plan-2  C5   0.020
 LQG  plan-2  N2   0.020
 LQG  plan-2  N1   0.020
 LQG  plan-2  C4   0.020
 LQG  plan-2  N4   0.020
 LQG  plan-2  H1   0.020
 LQG  plan-2  H2   0.020
 LQG  plan-2  H4   0.020
 LQG  plan-3  C6   0.020
 LQG  plan-3  N4   0.020
 LQG  plan-3  C7   0.020
 LQG  plan-3  H5   0.020

