# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 07:40:06 2022
#   Inital geometry file: a 79 line input string
#   Ligand name: 1-(8-pyridin-2-ylpyrrolo[1,2-a]pyrimidin-6-yl)ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1cc(c2ccccn2)c3ncccn13
#
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
 OF8  OF8  1-(8-pyridin-2-ylpyrrolo[1,2-a]pyrimidin-6-yl)ethanone  ligand  29  18  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_OF8
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
 OF8  CAC  C  CH3   0  -0.794  -19.9980   -8.9775  -20.4521
 OF8  CAB  C  C     0   0.350  -20.4357   -9.9376  -21.5279
 OF8  OAA  O  O     0  -0.423  -20.5542   -9.5824  -22.6906
 OF8  CAD  C  CR5   0   0.267  -20.7037  -11.2952  -21.0990
 OF8  CAE  C  CR15  0  -0.437  -20.6165  -11.8341  -19.8247
 OF8  NAR  N  N     0  -0.572  -21.1223  -12.3163  -21.9328
 OF8  CAQ  C  CR16  0   0.069  -21.3501  -12.3335  -23.2717
 OF8  CAP  C  CR16  0  -0.397  -21.7441  -13.4984  -23.8491
 OF8  CAO  C  CR16  0  -0.042  -21.8905  -14.6396  -23.0346
 OF8  NAN  N  N     0  -0.403  -21.6757  -14.6266  -21.7461
 OF8  CAM  C  CR56  0   0.472  -21.3016  -13.4772  -21.1814
 OF8  CAF  C  CR5   0  -0.003  -20.9849  -13.1792  -19.8464
 OF8  CAG  C  CR6   0   0.198  -21.0244  -14.0858  -18.7007
 OF8  NAL  N  N     0  -0.419  -21.8757  -15.1109  -18.7417
 OF8  CAK  C  CR16  0  -0.084  -21.9293  -15.9355  -17.7046
 OF8  CAJ  C  CR16  0  -0.324  -21.1583  -15.7886  -16.5624
 OF8  CAI  C  CR16  0  -0.157  -20.2731  -14.7211  -16.5135
 OF8  CAH  C  CR16  0  -0.336  -20.1973  -13.8631  -17.5953
 OF8  H1   H  HCH3  0   0.267  -19.8168   -7.9951  -20.8819
 OF8  H2   H  HCH3  0   0.267  -20.7596   -8.8851  -19.6766
 OF8  H3   H  HCH3  0   0.266  -19.0843   -9.3229  -19.9664
 OF8  H4   H  HCR5  0   0.276  -20.3277  -11.2755  -18.9472
 OF8  H5   H  HCR6  0   0.330  -21.2019  -11.4143  -23.8129
 OF8  H6   H  HCR6  0   0.295  -21.9320  -13.5407  -24.9110
 OF8  H7   H  HCR6  0   0.277  -22.1925  -15.5833  -23.4737
 OF8  H8   H  HCR6  0   0.257  -22.6320  -16.7582  -17.7842
 OF8  H9   H  HCR6  0   0.267  -21.2487  -16.4888  -15.7437
 OF8  H10  H  HCR6  0   0.270  -19.6415  -14.5638  -15.6489
 OF8  H11  H  HCR6  0   0.265  -19.4969  -13.0387  -17.5901

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
 OF8  CAP  CAQ  aromatic  1.359  0.020  1.359
 OF8  CAP  CAO  aromatic  1.410  0.020  1.410
 OF8  CAQ  NAR  aromatic  1.358  0.020  1.358
 OF8  CAO  NAN  aromatic  1.306  0.020  1.306
 OF8  OAA  CAB  double    1.222  0.020  1.222
 OF8  NAR  CAM  aromatic  1.394  0.020  1.394
 OF8  NAR  CAD  aromatic  1.383  0.020  1.383
 OF8  NAN  CAM  aromatic  1.334  0.020  1.334
 OF8  CAB  CAD  single    1.449  0.020  1.449
 OF8  CAB  CAC  single    1.507  0.020  1.507
 OF8  CAM  CAF  aromatic  1.404  0.020  1.404
 OF8  CAD  CAE  aromatic  1.386  0.020  1.386
 OF8  CAF  CAE  aromatic  1.395  0.020  1.395
 OF8  CAF  CAG  single    1.462  0.020  1.462
 OF8  CAG  NAL  aromatic  1.333  0.020  1.333
 OF8  CAG  CAH  aromatic  1.398  0.020  1.398
 OF8  NAL  CAK  aromatic  1.326  0.020  1.326
 OF8  CAH  CAI  aromatic  1.383  0.020  1.383
 OF8  CAK  CAJ  aromatic  1.386  0.020  1.386
 OF8  CAI  CAJ  aromatic  1.388  0.020  1.388
 OF8  CAC  H1   single    0.970  0.020  1.090
 OF8  CAC  H2   single    0.970  0.020  1.090
 OF8  CAC  H3   single    0.970  0.020  1.090
 OF8  CAE  H4   single    0.930  0.020  1.080
 OF8  CAQ  H5   single    0.930  0.020  1.080
 OF8  CAP  H6   single    0.930  0.020  1.080
 OF8  CAO  H7   single    0.930  0.020  1.080
 OF8  CAK  H8   single    0.930  0.020  1.080
 OF8  CAJ  H9   single    0.930  0.020  1.080
 OF8  CAI  H10  single    0.930  0.020  1.080
 OF8  CAH  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
 OF8  H3   CAC  H2   107.16  3.000
 OF8  H3   CAC  H1   108.81  3.000
 OF8  H2   CAC  H1   108.71  3.000
 OF8  H3   CAC  CAB  111.06  3.000
 OF8  H2   CAC  CAB  111.02  3.000
 OF8  H1   CAC  CAB  109.99  3.000
 OF8  CAD  CAB  OAA  122.44  3.000
 OF8  CAD  CAB  CAC  116.07  3.000
 OF8  OAA  CAB  CAC  121.49  3.000
 OF8  NAR  CAD  CAE  106.63  3.000
 OF8  CAE  CAD  CAB  128.67  3.000
 OF8  NAR  CAD  CAB  124.70  3.000
 OF8  H4   CAE  CAF  125.62  3.000
 OF8  H4   CAE  CAD  124.25  3.000
 OF8  CAF  CAE  CAD  110.12  3.000
 OF8  CAM  NAR  CAQ  119.94  3.000
 OF8  CAM  NAR  CAD  109.19  3.000
 OF8  CAQ  NAR  CAD  130.87  3.000
 OF8  H5   CAQ  CAP  123.93  3.000
 OF8  H5   CAQ  NAR  117.49  3.000
 OF8  CAP  CAQ  NAR  118.58  3.000
 OF8  H6   CAP  CAO  121.25  3.000
 OF8  H6   CAP  CAQ  120.15  3.000
 OF8  CAO  CAP  CAQ  118.60  3.000
 OF8  H7   CAO  NAN  117.00  3.000
 OF8  H7   CAO  CAP  119.98  3.000
 OF8  NAN  CAO  CAP  123.01  3.000
 OF8  CAM  NAN  CAO  118.17  3.000
 OF8  CAF  CAM  NAN  130.43  3.000
 OF8  CAF  CAM  NAR  107.86  3.000
 OF8  NAN  CAM  NAR  121.68  3.000
 OF8  CAG  CAF  CAM  127.42  3.000
 OF8  CAG  CAF  CAE  126.38  3.000
 OF8  CAM  CAF  CAE  106.20  3.000
 OF8  CAH  CAG  NAL  121.63  3.000
 OF8  CAH  CAG  CAF  120.32  3.000
 OF8  NAL  CAG  CAF  118.04  3.000
 OF8  CAK  NAL  CAG  118.68  3.000
 OF8  H8   CAK  CAJ  120.08  3.000
 OF8  H8   CAK  NAL  116.13  3.000
 OF8  CAJ  CAK  NAL  123.79  3.000
 OF8  H9   CAJ  CAI  121.67  3.000
 OF8  H9   CAJ  CAK  120.59  3.000
 OF8  CAI  CAJ  CAK  117.74  3.000
 OF8  H10  CAI  CAH  120.19  3.000
 OF8  H10  CAI  CAJ  120.81  3.000
 OF8  CAH  CAI  CAJ  119.00  3.000
 OF8  H11  CAH  CAI  120.30  3.000
 OF8  H11  CAH  CAG  120.54  3.000
 OF8  CAI  CAH  CAG  119.15  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
 OF8  CONST_01  CAP  CAQ  NAR  CAD  180.00   0.0  0
 OF8  CONST_02  NAN  CAM  NAR  CAD  180.00   0.0  0
 OF8  CONST_03  CAF  CAM  NAR  CAD    0.00   0.0  0
 OF8  CONST_04  CAM  CAF  CAE  CAD    0.00   0.0  0
 OF8  CONST_05  CAG  CAF  CAE  CAD  180.00   0.0  0
 OF8  CONST_06  CAQ  NAR  CAD  CAE  180.00   0.0  0
 OF8  CONST_07  CAM  NAR  CAD  CAE    0.00   0.0  0
 OF8  CONST_08  NAR  CAM  CAF  CAE    0.00   0.0  0
 OF8  CONST_09  NAN  CAM  CAF  CAE  180.00   0.0  0
 OF8  CONST_12  CAO  CAP  CAQ  NAR    0.00   0.0  0
 OF8  CONST_13  CAO  NAN  CAM  NAR    0.00   0.0  0
 OF8  CONST_14  CAG  CAF  CAM  NAR  180.00   0.0  0
 OF8  CONST_15  CAF  CAE  CAD  NAR    0.00   0.0  0
 OF8  CONST_16  NAN  CAO  CAP  CAQ    0.00   0.0  0
 OF8  CONST_17  NAN  CAM  NAR  CAQ    0.00   0.0  0
 OF8  CONST_18  CAF  CAM  NAR  CAQ  180.00   0.0  0
 OF8  CONST_19  CAM  NAR  CAQ  CAP    0.00   0.0  0
 OF8  CONST_20  CAM  NAN  CAO  CAP    0.00   0.0  0
 OF8  CONST_21  CAF  CAM  NAN  CAO  180.00   0.0  0
 OF8  CONST_22  CAG  CAF  CAM  NAN    0.00   0.0  0
 OF8  CONST_25  CAK  NAL  CAG  CAF  180.00   0.0  0
 OF8  CONST_26  CAI  CAH  CAG  CAF  180.00   0.0  0
 OF8  CONST_27  CAJ  CAK  NAL  CAG    0.00   0.0  0
 OF8  CONST_28  CAJ  CAI  CAH  CAG    0.00   0.0  0
 OF8  CONST_29  CAI  CAH  CAG  NAL    0.00   0.0  0
 OF8  CONST_30  CAI  CAJ  CAK  NAL    0.00   0.0  0
 OF8  CONST_31  CAH  CAG  NAL  CAK    0.00   0.0  0
 OF8  CONST_32  CAH  CAI  CAJ  CAK    0.00   0.0  0
 OF8  CONST_33  CAQ  NAR  CAD  CAB    0.00   0.0  0
 OF8  CONST_34  CAM  NAR  CAD  CAB  180.00   0.0  0
 OF8  CONST_35  CAF  CAE  CAD  CAB  180.00   0.0  0
 OF8  CONST_36  H5   CAQ  NAR  CAD    0.00   0.0  0
 OF8  CONST_37  H6   CAP  CAQ  NAR  180.00   0.0  0
 OF8  CONST_38  H4   CAE  CAD  NAR  180.00   0.0  0
 OF8  CONST_39  H7   CAO  CAP  CAQ  180.00   0.0  0
 OF8  CONST_40  H11  CAH  CAG  CAF    0.00   0.0  0
 OF8  CONST_41  H8   CAK  NAL  CAG  180.00   0.0  0
 OF8  CONST_42  H10  CAI  CAH  CAG  180.00   0.0  0
 OF8  CONST_43  H9   CAJ  CAK  NAL  180.00   0.0  0
 OF8  Var_01    NAR  CAD  CAB  CAC  179.57  30.0  2
 OF8  Var_02    H1   CAC  CAB  CAD  179.53  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
 OF8  plan-1  CAF  0.020
 OF8  plan-1  CAG  0.020
 OF8  plan-1  NAL  0.020
 OF8  plan-1  CAK  0.020
 OF8  plan-1  CAJ  0.020
 OF8  plan-1  CAI  0.020
 OF8  plan-1  CAH  0.020
 OF8  plan-1  H8   0.020
 OF8  plan-1  H9   0.020
 OF8  plan-1  H10  0.020
 OF8  plan-1  H11  0.020
 OF8  plan-2  CAB  0.020
 OF8  plan-2  CAD  0.020
 OF8  plan-2  CAE  0.020
 OF8  plan-2  NAR  0.020
 OF8  plan-2  CAQ  0.020
 OF8  plan-2  CAP  0.020
 OF8  plan-2  CAO  0.020
 OF8  plan-2  NAN  0.020
 OF8  plan-2  CAM  0.020
 OF8  plan-2  CAF  0.020
 OF8  plan-2  CAG  0.020
 OF8  plan-2  H4   0.020
 OF8  plan-2  H5   0.020
 OF8  plan-2  H6   0.020
 OF8  plan-2  H7   0.020
 OF8  plan-3  CAC  0.020
 OF8  plan-3  CAB  0.020
 OF8  plan-3  OAA  0.020
 OF8  plan-3  CAD  0.020

