# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 03:26:42 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: 2-(4-fluorophenyl)-6-methyl-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc2n(c1)nc(c3ccc(F)cc3)c2c4ccncc4
#
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
 Q0J  Q0J  2-(4-fluorophenyl)-6-methyl-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine  ligand  37  23  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_Q0J
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
 Q0J  CAA  C  CR16  0  -0.015  -3.2801   1.8573   0.0735
 Q0J  CAB  C  CR6   0  -0.043  -4.4511   1.1669   0.0675
 Q0J  CAC  C  CR16  0  -0.165  -4.3979  -0.2554   0.0290
 Q0J  CAD  C  CR16  0  -0.410  -3.2097  -0.9216   0.0133
 Q0J  CAE  C  CR56  0   0.561  -2.0078  -0.1843   0.0385
 Q0J  CAG  C  CR5   0  -0.231  -0.6406  -0.4735   0.0079
 Q0J  CAH  C  CR5   0   0.319  -0.0203   0.7897   0.0150
 Q0J  CAJ  C  CH3   0  -0.723  -5.7685   1.8777   0.0965
 Q0J  CAK  C  CR6   0   0.018   1.4105   1.1155   0.0271
 Q0J  CAL  C  CR16  0  -0.270   1.8825   2.2212  -0.6803
 Q0J  CAM  C  CR16  0  -0.281   2.3158   0.3567   0.7680
 Q0J  CAN  C  CR16  0  -0.397   3.6630   0.6808   0.7967
 Q0J  CAO  C  CR6   0   0.521   4.0943   1.7788   0.0776
 Q0J  CAP  C  CR16  0  -0.400   3.2263   2.5594  -0.6617
 Q0J  CAR  C  CR6   0   0.093  -0.0459  -1.8032  -0.0773
 Q0J  CAS  C  CR16  0  -0.379   0.9882  -2.0902  -0.9697
 Q0J  CAT  C  CR16  0  -0.059   1.5065  -3.3726  -1.0165
 Q0J  CAV  C  CR16  0  -0.060   0.0844  -4.1059   0.5875
 Q0J  CAW  C  CR16  0  -0.398  -0.4985  -2.8554   0.7186
 Q0J  FAQ  F  F     0  -0.312   5.3964   2.1008   0.1015
 Q0J  NAF  N  N     0  -0.394  -2.0971   1.1834   0.0520
 Q0J  NAI  N  N     0  -0.331  -0.9078   1.7787   0.0450
 Q0J  NAU  N  N     0  -0.412   1.0713  -4.3748  -0.2587
 Q0J  H2   H  HCR6  0   0.271  -5.3239  -0.8159   0.0101
 Q0J  H3   H  HCR6  0   0.277  -3.1747  -2.0011  -0.0219
 Q0J  H6   H  HCH3  0   0.252  -6.3681   1.6248  -0.7789
 Q0J  H7   H  HCH3  0   0.252  -6.3460   1.5905   0.9761
 Q0J  H8   H  HCH3  0   0.250  -5.6405   2.9586   0.1162
 Q0J  H9   H  HCR6  0   0.265   1.1954   2.8211  -1.2620
 Q0J  H10  H  HCR6  0   0.270   1.9714  -0.4911   1.3451
 Q0J  H11  H  HCR6  0   0.283   4.3611   0.0940   1.3785
 Q0J  H12  H  HCR6  0   0.283   3.5914   3.4150  -1.2144
 Q0J  H13  H  HCR6  0   0.265   1.3818  -1.3304  -1.6313
 Q0J  H14  H  HCR6  0   0.263   2.3105  -3.6011  -1.7078
 Q0J  H15  H  HCR6  0   0.263  -0.2621  -4.9265   1.2065
 Q0J  H16  H  HCR6  0   0.268  -1.2804  -2.7071   1.4518
 Q0J  H1   H  HCR6  0   0.306  -3.2074   2.9351   0.0913

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
 Q0J  CAV  NAU  aromatic  1.328  0.020  1.328
 Q0J  CAV  CAW  aromatic  1.386  0.020  1.386
 Q0J  NAU  CAT  aromatic  1.330  0.020  1.330
 Q0J  CAW  CAR  aromatic  1.395  0.020  1.395
 Q0J  FAQ  CAO  single    1.342  0.020  1.342
 Q0J  CAO  CAN  aromatic  1.382  0.020  1.382
 Q0J  CAO  CAP  aromatic  1.382  0.020  1.382
 Q0J  CAN  CAM  aromatic  1.386  0.020  1.386
 Q0J  CAP  CAL  aromatic  1.386  0.020  1.386
 Q0J  CAM  CAK  aromatic  1.394  0.020  1.394
 Q0J  CAT  CAS  aromatic  1.384  0.020  1.384
 Q0J  CAR  CAS  aromatic  1.396  0.020  1.396
 Q0J  CAR  CAG  single    1.459  0.020  1.459
 Q0J  CAL  CAK  aromatic  1.395  0.020  1.395
 Q0J  CAK  CAH  single    1.467  0.020  1.467
 Q0J  CAH  CAG  aromatic  1.407  0.020  1.407
 Q0J  CAH  NAI  aromatic  1.329  0.020  1.329
 Q0J  CAG  CAE  aromatic  1.398  0.020  1.398
 Q0J  NAI  NAF  aromatic  1.330  0.020  1.330
 Q0J  CAE  CAD  aromatic  1.410  0.020  1.410
 Q0J  CAE  NAF  aromatic  1.371  0.020  1.371
 Q0J  CAD  CAC  aromatic  1.362  0.020  1.362
 Q0J  NAF  CAA  aromatic  1.362  0.020  1.362
 Q0J  CAC  CAB  aromatic  1.424  0.020  1.424
 Q0J  CAA  CAB  aromatic  1.359  0.020  1.359
 Q0J  CAB  CAJ  single    1.497  0.020  1.497
 Q0J  CAC  H2   single    0.930  0.020  1.080
 Q0J  CAD  H3   single    0.930  0.020  1.080
 Q0J  CAJ  H6   single    0.970  0.020  1.090
 Q0J  CAJ  H7   single    0.970  0.020  1.090
 Q0J  CAJ  H8   single    0.970  0.020  1.090
 Q0J  CAL  H9   single    0.930  0.020  1.080
 Q0J  CAM  H10  single    0.930  0.020  1.080
 Q0J  CAN  H11  single    0.930  0.020  1.080
 Q0J  CAP  H12  single    0.930  0.020  1.080
 Q0J  CAS  H13  single    0.930  0.020  1.080
 Q0J  CAT  H14  single    0.930  0.020  1.080
 Q0J  CAV  H15  single    0.930  0.020  1.080
 Q0J  CAW  H16  single    0.930  0.020  1.080
 Q0J  CAA  H1   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
 Q0J  H1   CAA  NAF  115.82  3.000
 Q0J  H1   CAA  CAB  124.38  3.000
 Q0J  NAF  CAA  CAB  119.80  3.000
 Q0J  CAJ  CAB  CAC  120.50  3.000
 Q0J  CAJ  CAB  CAA  121.12  3.000
 Q0J  CAC  CAB  CAA  118.38  3.000
 Q0J  H2   CAC  CAD  119.51  3.000
 Q0J  H2   CAC  CAB  119.06  3.000
 Q0J  CAD  CAC  CAB  121.42  3.000
 Q0J  H3   CAD  CAE  119.69  3.000
 Q0J  H3   CAD  CAC  121.14  3.000
 Q0J  CAE  CAD  CAC  119.17  3.000
 Q0J  NAF  CAE  CAG  105.69  3.000
 Q0J  NAF  CAE  CAD  117.80  3.000
 Q0J  CAG  CAE  CAD  136.47  3.000
 Q0J  CAR  CAG  CAH  129.69  3.000
 Q0J  CAH  CAG  CAE  104.20  3.000
 Q0J  CAR  CAG  CAE  126.05  3.000
 Q0J  NAI  CAH  CAK  119.05  3.000
 Q0J  NAI  CAH  CAG  111.94  3.000
 Q0J  CAK  CAH  CAG  128.99  3.000
 Q0J  H8   CAJ  H7   108.00  3.000
 Q0J  H8   CAJ  H6   108.02  3.000
 Q0J  H7   CAJ  H6   107.17  3.000
 Q0J  H8   CAJ  CAB  111.61  3.000
 Q0J  H7   CAJ  CAB  110.88  3.000
 Q0J  H6   CAJ  CAB  110.98  3.000
 Q0J  CAM  CAK  CAL  118.76  3.000
 Q0J  CAL  CAK  CAH  120.12  3.000
 Q0J  CAM  CAK  CAH  121.10  3.000
 Q0J  H9   CAL  CAP  119.20  3.000
 Q0J  H9   CAL  CAK  119.82  3.000
 Q0J  CAP  CAL  CAK  120.98  3.000
 Q0J  H10  CAM  CAN  118.80  3.000
 Q0J  H10  CAM  CAK  120.21  3.000
 Q0J  CAN  CAM  CAK  120.99  3.000
 Q0J  H11  CAN  CAO  120.64  3.000
 Q0J  H11  CAN  CAM  120.77  3.000
 Q0J  CAO  CAN  CAM  118.59  3.000
 Q0J  FAQ  CAO  CAP  118.92  3.000
 Q0J  CAP  CAO  CAN  122.10  3.000
 Q0J  FAQ  CAO  CAN  118.98  3.000
 Q0J  H12  CAP  CAO  120.53  3.000
 Q0J  H12  CAP  CAL  120.88  3.000
 Q0J  CAO  CAP  CAL  118.58  3.000
 Q0J  CAW  CAR  CAS  116.76  3.000
 Q0J  CAS  CAR  CAG  121.78  3.000
 Q0J  CAW  CAR  CAG  121.46  3.000
 Q0J  H13  CAS  CAT  119.60  3.000
 Q0J  H13  CAS  CAR  121.09  3.000
 Q0J  CAT  CAS  CAR  119.31  3.000
 Q0J  H14  CAT  NAU  116.55  3.000
 Q0J  H14  CAT  CAS  119.62  3.000
 Q0J  NAU  CAT  CAS  123.82  3.000
 Q0J  H15  CAV  NAU  116.62  3.000
 Q0J  H15  CAV  CAW  119.62  3.000
 Q0J  NAU  CAV  CAW  123.76  3.000
 Q0J  H16  CAW  CAV  119.45  3.000
 Q0J  H16  CAW  CAR  121.18  3.000
 Q0J  CAV  CAW  CAR  119.35  3.000
 Q0J  NAI  NAF  CAE  112.85  3.000
 Q0J  CAE  NAF  CAA  123.41  3.000
 Q0J  NAI  NAF  CAA  123.74  3.000
 Q0J  NAF  NAI  CAH  105.32  3.000
 Q0J  CAV  NAU  CAT  116.99  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
 Q0J  CONST_01  CAH  NAI  NAF  CAA  180.00   0.0  0
 Q0J  CONST_02  CAG  CAE  NAF  CAA  180.00   0.0  0
 Q0J  CONST_03  CAD  CAE  NAF  CAA    0.00   0.0  0
 Q0J  CONST_04  CAD  CAC  CAB  CAA    0.00   0.0  0
 Q0J  CONST_05  CAE  CAD  CAC  CAB    0.00   0.0  0
 Q0J  CONST_06  NAI  NAF  CAA  CAB  180.00   0.0  0
 Q0J  CONST_07  CAE  NAF  CAA  CAB    0.00   0.0  0
 Q0J  CONST_08  CAG  CAE  CAD  CAC  180.00   0.0  0
 Q0J  CONST_09  NAF  CAE  CAD  CAC    0.00   0.0  0
 Q0J  CONST_10  NAF  CAA  CAB  CAC    0.00   0.0  0
 Q0J  CONST_11  CAR  CAG  CAE  CAD    0.00   0.0  0
 Q0J  CONST_12  CAH  CAG  CAE  CAD  180.00   0.0  0
 Q0J  CONST_13  NAI  NAF  CAE  CAD  180.00   0.0  0
 Q0J  CONST_16  CAK  CAH  CAG  CAE  180.00   0.0  0
 Q0J  CONST_17  NAI  CAH  CAG  CAE    0.00   0.0  0
 Q0J  CONST_18  CAH  NAI  NAF  CAE    0.00   0.0  0
 Q0J  CONST_19  CAV  CAW  CAR  CAG  180.00   0.0  0
 Q0J  CONST_20  CAT  CAS  CAR  CAG  180.00   0.0  0
 Q0J  CONST_23  NAF  NAI  CAH  CAG    0.00   0.0  0
 Q0J  CONST_24  NAI  NAF  CAE  CAG    0.00   0.0  0
 Q0J  CONST_25  CAN  CAM  CAK  CAH  180.00   0.0  0
 Q0J  CONST_26  CAP  CAL  CAK  CAH  180.00   0.0  0
 Q0J  CONST_29  NAF  CAE  CAG  CAH    0.00   0.0  0
 Q0J  CONST_30  CAO  CAN  CAM  CAK    0.00   0.0  0
 Q0J  CONST_31  CAO  CAP  CAL  CAK    0.00   0.0  0
 Q0J  CONST_32  CAR  CAG  CAH  CAK    0.00   0.0  0
 Q0J  CONST_33  NAF  NAI  CAH  CAK  180.00   0.0  0
 Q0J  CONST_34  CAN  CAO  CAP  CAL    0.00   0.0  0
 Q0J  CONST_35  CAN  CAM  CAK  CAL    0.00   0.0  0
 Q0J  CONST_37  CAP  CAO  CAN  CAM    0.00   0.0  0
 Q0J  CONST_38  CAP  CAL  CAK  CAM    0.00   0.0  0
 Q0J  CONST_40  NAU  CAV  CAW  CAR    0.00   0.0  0
 Q0J  CONST_41  NAU  CAT  CAS  CAR    0.00   0.0  0
 Q0J  CONST_42  NAI  CAH  CAG  CAR  180.00   0.0  0
 Q0J  CONST_43  NAF  CAE  CAG  CAR  180.00   0.0  0
 Q0J  CONST_44  CAV  NAU  CAT  CAS    0.00   0.0  0
 Q0J  CONST_45  CAV  CAW  CAR  CAS    0.00   0.0  0
 Q0J  CONST_46  CAW  CAV  NAU  CAT    0.00   0.0  0
 Q0J  CONST_47  CAW  CAR  CAS  CAT    0.00   0.0  0
 Q0J  CONST_48  CAJ  CAB  CAC  CAD  180.00   0.0  0
 Q0J  CONST_49  NAF  CAA  CAB  CAJ  180.00   0.0  0
 Q0J  CONST_50  FAQ  CAO  CAP  CAL  180.00   0.0  0
 Q0J  CONST_51  FAQ  CAO  CAN  CAM  180.00   0.0  0
 Q0J  CONST_52  H2   CAC  CAB  CAA  180.00   0.0  0
 Q0J  CONST_53  H3   CAD  CAC  CAB  180.00   0.0  0
 Q0J  CONST_54  H1   CAA  CAB  CAC  180.00   0.0  0
 Q0J  CONST_55  H16  CAW  CAR  CAG    0.00   0.0  0
 Q0J  CONST_56  H13  CAS  CAR  CAG    0.00   0.0  0
 Q0J  CONST_57  H10  CAM  CAK  CAH    0.00   0.0  0
 Q0J  CONST_58  H9   CAL  CAK  CAH    0.00   0.0  0
 Q0J  CONST_59  H11  CAN  CAM  CAK  180.00   0.0  0
 Q0J  CONST_60  H12  CAP  CAL  CAK  180.00   0.0  0
 Q0J  CONST_61  H15  CAV  CAW  CAR  180.00   0.0  0
 Q0J  CONST_62  H14  CAT  CAS  CAR  180.00   0.0  0
 Q0J  Var_01    H6   CAJ  CAB  CAA  120.83  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
 Q0J  plan-1  CAH  0.020
 Q0J  plan-1  CAK  0.020
 Q0J  plan-1  CAL  0.020
 Q0J  plan-1  CAM  0.020
 Q0J  plan-1  CAN  0.020
 Q0J  plan-1  CAO  0.020
 Q0J  plan-1  CAP  0.020
 Q0J  plan-1  FAQ  0.020
 Q0J  plan-1  H9   0.020
 Q0J  plan-1  H10  0.020
 Q0J  plan-1  H11  0.020
 Q0J  plan-1  H12  0.020
 Q0J  plan-2  CAG  0.020
 Q0J  plan-2  CAR  0.020
 Q0J  plan-2  CAS  0.020
 Q0J  plan-2  CAT  0.020
 Q0J  plan-2  CAV  0.020
 Q0J  plan-2  CAW  0.020
 Q0J  plan-2  NAU  0.020
 Q0J  plan-2  H13  0.020
 Q0J  plan-2  H14  0.020
 Q0J  plan-2  H15  0.020
 Q0J  plan-2  H16  0.020
 Q0J  plan-3  CAA  0.020
 Q0J  plan-3  CAB  0.020
 Q0J  plan-3  CAC  0.020
 Q0J  plan-3  CAD  0.020
 Q0J  plan-3  CAE  0.020
 Q0J  plan-3  CAG  0.020
 Q0J  plan-3  CAH  0.020
 Q0J  plan-3  CAJ  0.020
 Q0J  plan-3  CAK  0.020
 Q0J  plan-3  CAR  0.020
 Q0J  plan-3  NAF  0.020
 Q0J  plan-3  NAI  0.020
 Q0J  plan-3  H2   0.020
 Q0J  plan-3  H3   0.020
 Q0J  plan-3  H1   0.020

