# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 10:13:58 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 6-(2-fluoropyridin-4-yl)pyrido[3,2-d]pyrimidin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2ccc(nc12)c3ccnc(F)c3
#
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
 2QU  2QU  6-(2-fluoropyridin-4-yl)pyrido[3,2-d]pyrimidin-4-amine  ligand  26  18  .  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_2QU
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
 2QU  C1   C  CR16  0  -0.196   1.7239   2.2019   0.1745
 2QU  C2   C  CR16  0  -0.306   0.3640   2.0596   0.1573
 2QU  C3   C  CR6   0   0.229  -0.2041   0.7732   0.0165
 2QU  N4   N  N     0  -0.455   0.5428  -0.3020  -0.0892
 2QU  C5   C  CR66  0   0.086   1.8707  -0.1701  -0.0758
 2QU  C6   C  CR66  0   0.243   2.5360   1.0575   0.0501
 2QU  N7   N  N     0  -0.464   3.8889   1.1480   0.0572
 2QU  C8   C  CR16  0   0.038   4.5268   0.0139  -0.0640
 2QU  N9   N  N     0  -0.460   4.0210  -1.2189  -0.1914
 2QU  C10  C  CR6   0   0.479   2.7040  -1.3411  -0.1988
 2QU  N11  N  NH2   0  -0.797   2.1437  -2.5365  -0.3162
 2QU  C12  C  CR6   0   0.174  -1.6686   0.5736  -0.0007
 2QU  C13  C  CR16  0  -0.400  -2.5553   1.6097  -0.3015
 2QU  C14  C  CR16  0  -0.045  -3.9119   1.3470  -0.3032
 2QU  N15  N  N     0  -0.424  -4.4254   0.1501  -0.0265
 2QU  C16  C  CR6   0   0.596  -3.5772  -0.7999   0.2483
 2QU  C17  C  CR16  0  -0.497  -2.2012  -0.6795   0.2797
 2QU  F18  F  F     0  -0.300  -4.1153  -1.9908   0.5246
 2QU  H1   H  HCR6  0   0.283   2.1841   3.1747   0.2887
 2QU  H2   H  HCR6  0   0.284  -0.2679   2.9295   0.2682
 2QU  H3   H  HCR6  0   0.256   5.6110   0.0672  -0.0628
 2QU  H4   H  HNH2  0   0.417   1.1420  -2.6293  -0.3329
 2QU  H5   H  HNH2  0   0.410   2.7104  -3.3608  -0.4223
 2QU  H6   H  HCR6  0   0.276  -2.2130   2.6034  -0.5521
 2QU  H7   H  HCR6  0   0.283  -4.6192   2.1321  -0.5401
 2QU  H8   H  HCR6  0   0.290  -1.5705  -1.5234   0.5202

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
 2QU  C14  C13  aromatic  1.382  0.020  1.382
 2QU  C14  N15  aromatic  1.331  0.020  1.331
 2QU  C13  C12  aromatic  1.397  0.020  1.397
 2QU  C2   C1   aromatic  1.367  0.020  1.367
 2QU  C2   C3   aromatic  1.413  0.020  1.413
 2QU  N15  C16  aromatic  1.303  0.020  1.303
 2QU  C1   C6   aromatic  1.409  0.020  1.409
 2QU  C12  C3   single    1.478  0.020  1.478
 2QU  C12  C17  aromatic  1.390  0.020  1.390
 2QU  C3   N4   aromatic  1.313  0.020  1.313
 2QU  C16  C17  aromatic  1.382  0.020  1.382
 2QU  C16  F18  single    1.336  0.020  1.336
 2QU  C6   N7   aromatic  1.356  0.020  1.356
 2QU  C6   C5   aromatic  1.402  0.020  1.402
 2QU  N7   C8   aromatic  1.307  0.020  1.307
 2QU  N4   C5   aromatic  1.335  0.020  1.335
 2QU  C5   C10  aromatic  1.442  0.020  1.442
 2QU  C8   N9   aromatic  1.339  0.020  1.339
 2QU  C10  N9   aromatic  1.323  0.020  1.323
 2QU  C10  N11  single    1.325  0.020  1.325
 2QU  C1   H1   single    0.930  0.020  1.080
 2QU  C2   H2   single    0.930  0.020  1.080
 2QU  C8   H3   single    0.930  0.020  1.080
 2QU  N11  H4   single    0.860  0.020  1.020
 2QU  N11  H5   single    0.860  0.020  1.020
 2QU  C13  H6   single    0.930  0.020  1.080
 2QU  C14  H7   single    0.930  0.020  1.080
 2QU  C17  H8   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
 2QU  H1   C1   C6   119.63  3.000
 2QU  H1   C1   C2   121.18  3.000
 2QU  C6   C1   C2   119.18  3.000
 2QU  H2   C2   C3   120.51  3.000
 2QU  H2   C2   C1   119.76  3.000
 2QU  C3   C2   C1   119.72  3.000
 2QU  C12  C3   N4   116.87  3.000
 2QU  N4   C3   C2   121.64  3.000
 2QU  C12  C3   C2   121.49  3.000
 2QU  C5   N4   C3   118.96  3.000
 2QU  C10  C5   C6   116.38  3.000
 2QU  C10  C5   N4   119.59  3.000
 2QU  C6   C5   N4   124.03  3.000
 2QU  N7   C6   C5   122.17  3.000
 2QU  C5   C6   C1   116.47  3.000
 2QU  N7   C6   C1   121.36  3.000
 2QU  C8   N7   C6   115.38  3.000
 2QU  H3   C8   N9   115.00  3.000
 2QU  H3   C8   N7   116.42  3.000
 2QU  N9   C8   N7   128.58  3.000
 2QU  C10  N9   C8   117.51  3.000
 2QU  N11  C10  N9   120.31  3.000
 2QU  N11  C10  C5   119.70  3.000
 2QU  N9   C10  C5   119.98  3.000
 2QU  H5   N11  H4   118.92  3.000
 2QU  H5   N11  C10  120.68  3.000
 2QU  H4   N11  C10  120.37  3.000
 2QU  C17  C12  C13  117.96  3.000
 2QU  C17  C12  C3   119.93  3.000
 2QU  C13  C12  C3   122.10  3.000
 2QU  H6   C13  C14  119.05  3.000
 2QU  H6   C13  C12  122.08  3.000
 2QU  C14  C13  C12  118.86  3.000
 2QU  H7   C14  N15  116.44  3.000
 2QU  H7   C14  C13  120.25  3.000
 2QU  N15  C14  C13  123.31  3.000
 2QU  C16  N15  C14  116.63  3.000
 2QU  F18  C16  C17  118.31  3.000
 2QU  F18  C16  N15  115.56  3.000
 2QU  C17  C16  N15  126.13  3.000
 2QU  H8   C17  C16  121.22  3.000
 2QU  H8   C17  C12  121.68  3.000
 2QU  C16  C17  C12  117.10  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
 2QU  CONST_01  C12  C3   C2   C1   180.00  0.0  0
 2QU  CONST_02  N4   C3   C2   C1     0.00  0.0  0
 2QU  CONST_03  C8   N7   C6   C1   180.00  0.0  0
 2QU  CONST_04  N4   C5   C6   C1     0.00  0.0  0
 2QU  CONST_05  C10  C5   C6   C1   180.00  0.0  0
 2QU  CONST_06  N7   C6   C1   C2   180.00  0.0  0
 2QU  CONST_07  C5   C6   C1   C2     0.00  0.0  0
 2QU  CONST_10  C5   N4   C3   C2     0.00  0.0  0
 2QU  CONST_11  C6   C1   C2   C3     0.00  0.0  0
 2QU  CONST_12  C14  C13  C12  C3   180.00  0.0  0
 2QU  CONST_13  C16  C17  C12  C3   180.00  0.0  0
 2QU  CONST_14  C6   C5   N4   C3     0.00  0.0  0
 2QU  CONST_15  C10  C5   N4   C3   180.00  0.0  0
 2QU  CONST_18  N7   C6   C5   N4   180.00  0.0  0
 2QU  CONST_19  N9   C10  C5   N4   180.00  0.0  0
 2QU  CONST_20  C8   N7   C6   C5     0.00  0.0  0
 2QU  CONST_21  C12  C3   N4   C5   180.00  0.0  0
 2QU  CONST_22  C8   N9   C10  C5     0.00  0.0  0
 2QU  CONST_23  N9   C8   N7   C6     0.00  0.0  0
 2QU  CONST_24  N9   C10  C5   C6     0.00  0.0  0
 2QU  CONST_25  C10  C5   C6   N7     0.00  0.0  0
 2QU  CONST_26  C10  N9   C8   N7     0.00  0.0  0
 2QU  CONST_27  N15  C14  C13  C12    0.00  0.0  0
 2QU  CONST_28  N15  C16  C17  C12    0.00  0.0  0
 2QU  CONST_29  C16  N15  C14  C13    0.00  0.0  0
 2QU  CONST_30  C16  C17  C12  C13    0.00  0.0  0
 2QU  CONST_31  C17  C12  C13  C14    0.00  0.0  0
 2QU  CONST_32  C17  C16  N15  C14    0.00  0.0  0
 2QU  CONST_33  N11  C10  C5   N4     0.00  0.0  0
 2QU  CONST_34  N11  C10  C5   C6   180.00  0.0  0
 2QU  CONST_35  N11  C10  N9   C8   180.00  0.0  0
 2QU  CONST_36  F18  C16  C17  C12  180.00  0.0  0
 2QU  CONST_37  F18  C16  N15  C14  180.00  0.0  0
 2QU  CONST_38  H1   C1   C2   C3   180.00  0.0  0
 2QU  CONST_39  H6   C13  C12  C3     0.00  0.0  0
 2QU  CONST_40  H8   C17  C12  C3     0.00  0.0  0
 2QU  CONST_41  H2   C2   C3   N4   180.00  0.0  0
 2QU  CONST_42  H3   C8   N7   C6   180.00  0.0  0
 2QU  CONST_43  H7   C14  C13  C12  180.00  0.0  0
 2QU  CONST_44  H4   N11  C10  C5     0.00  0.0  0
 2QU  CONST_45  H5   N11  C10  C5   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
 2QU  plan-1  C3   0.020
 2QU  plan-1  C12  0.020
 2QU  plan-1  C13  0.020
 2QU  plan-1  C14  0.020
 2QU  plan-1  N15  0.020
 2QU  plan-1  C16  0.020
 2QU  plan-1  C17  0.020
 2QU  plan-1  F18  0.020
 2QU  plan-1  H6   0.020
 2QU  plan-1  H7   0.020
 2QU  plan-1  H8   0.020
 2QU  plan-2  C1   0.020
 2QU  plan-2  C2   0.020
 2QU  plan-2  C3   0.020
 2QU  plan-2  N4   0.020
 2QU  plan-2  C5   0.020
 2QU  plan-2  C6   0.020
 2QU  plan-2  N7   0.020
 2QU  plan-2  C8   0.020
 2QU  plan-2  N9   0.020
 2QU  plan-2  C10  0.020
 2QU  plan-2  N11  0.020
 2QU  plan-2  C12  0.020
 2QU  plan-2  H1   0.020
 2QU  plan-2  H2   0.020
 2QU  plan-2  H3   0.020
 2QU  plan-3  C10  0.020
 2QU  plan-3  N11  0.020
 2QU  plan-3  H4   0.020
 2QU  plan-3  H5   0.020

