# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 16:48:42 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: 3-(1H-indol-3-yl)-6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [nH]1cc(cn1)c2cn3c(cn2)ncc3c4c[nH]c5ccccc45
#
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
 YVQ  YVQ  3-(1H-indol-3-yl)-6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazine  ligand  35  23  .  2021-08-25  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_YVQ
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
 YVQ  CAV  C  CR56  0   0.038   3.0705   0.2084  -0.0475
 YVQ  CAF  C  CR16  0  -0.373   3.8843  -0.6452   0.7050
 YVQ  CAB  C  CR16  0  -0.243   5.1149  -0.1865   1.1310
 YVQ  CAA  C  CR16  0  -0.250   5.5523   1.1125   0.8229
 YVQ  CAE  C  CR16  0  -0.273   4.7665   1.9787   0.0891
 YVQ  CAU  C  CR56  0   0.379   3.5253   1.5107  -0.3391
 YVQ  NAO  N  NR15  0  -0.689   2.5476   2.1328  -1.0619
 YVQ  CAI  C  CR15  0  -0.061   1.5019   1.2851  -1.2443
 YVQ  CAR  C  CR5   0  -0.003   1.7666   0.0821  -0.6372
 YVQ  CAS  C  CR5   0   0.251   0.9364  -1.1017  -0.6106
 YVQ  CAD  C  CR15  0  -0.236   1.2597  -2.4393  -0.7702
 YVQ  NAM  N  N     0  -0.406   0.1844  -3.2408  -0.6646
 YVQ  CAT  C  CR56  0   0.437  -0.8287  -2.4260  -0.4372
 YVQ  CAG  C  CR16  0  -0.127  -2.2016  -2.6737  -0.2435
 YVQ  NAL  N  N     0  -0.391  -3.0590  -1.7261  -0.0146
 YVQ  NAW  N  N     0  -0.542  -0.4131  -1.1088  -0.3920
 YVQ  CAJ  C  CR16  0  -0.015  -1.3046  -0.1080  -0.1350
 YVQ  CAQ  C  CR6   0   0.140  -2.6146  -0.4351   0.0504
 YVQ  CAP  C  CR5   0  -0.123  -3.6211   0.5796   0.3270
 YVQ  CAC  C  CR15  0   0.051  -4.9669   0.3595   0.5454
 YVQ  CAH  C  CR15  0  -0.099  -3.4857   1.9809   0.4335
 YVQ  NAN  N  N     0  -0.218  -4.6408   2.5592   0.6918
 YVQ  NAK  N  NR15  0  -0.429  -5.5160   1.5627   0.7547
 YVQ  HAF  H  HCR6  0   0.234   3.5579  -1.6469   0.9558
 YVQ  HAB  H  HCR6  0   0.235   5.7543  -0.8348   1.7156
 YVQ  HAA  H  HCR6  0   0.231   6.5229   1.4404   1.1711
 YVQ  HAE  H  HCR6  0   0.224   5.1002   2.9820  -0.1430
 YVQ  HAI  H  HCR5  0   0.263   0.6449   1.5934  -1.8222
 YVQ  HAD  H  HCR5  0   0.237   2.2444  -2.8333  -0.9747
 YVQ  HAG  H  HCR6  0   0.259  -2.5576  -3.6974  -0.2849
 YVQ  HAJ  H  HCR6  0   0.258  -0.9200   0.8989  -0.0808
 YVQ  HAC  H  HCR5  0   0.268  -5.5470  -0.5474   0.5651
 YVQ  HAH  H  HCR5  0   0.212  -2.5946   2.5821   0.3302
 YVQ  HAK  H  HNR5  0   0.385  -6.4861   1.7597   0.9408
 YVQ  H12  H  HNR5  0   0.374   2.5886   3.0736  -1.4170

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
 YVQ  CAV  CAF  aromatic  1.399  0.020  1.399
 YVQ  CAV  CAU  aromatic  1.410  0.020  1.410
 YVQ  CAV  CAR  aromatic  1.437  0.020  1.437
 YVQ  CAF  CAB  aromatic  1.381  0.020  1.381
 YVQ  CAF  HAF  single    0.930  0.020  1.080
 YVQ  CAB  CAA  aromatic  1.405  0.020  1.405
 YVQ  CAB  HAB  single    0.930  0.020  1.080
 YVQ  CAA  CAE  aromatic  1.381  0.020  1.381
 YVQ  CAA  HAA  single    0.930  0.020  1.080
 YVQ  CAE  CAU  aromatic  1.394  0.020  1.394
 YVQ  CAE  HAE  single    0.930  0.020  1.080
 YVQ  CAU  NAO  aromatic  1.366  0.020  1.366
 YVQ  NAO  CAI  aromatic  1.358  0.020  1.358
 YVQ  CAI  CAR  aromatic  1.373  0.020  1.373
 YVQ  CAI  HAI  single    0.930  0.020  1.080
 YVQ  CAR  CAS  single    1.446  0.020  1.446
 YVQ  CAS  CAD  aromatic  1.385  0.020  1.385
 YVQ  CAS  NAW  aromatic  1.367  0.020  1.367
 YVQ  CAD  NAM  aromatic  1.345  0.020  1.345
 YVQ  CAD  HAD  single    0.930  0.020  1.080
 YVQ  NAM  CAT  aromatic  1.320  0.020  1.320
 YVQ  CAT  CAG  aromatic  1.408  0.020  1.408
 YVQ  CAT  NAW  aromatic  1.382  0.020  1.382
 YVQ  CAG  NAL  aromatic  1.298  0.020  1.298
 YVQ  CAG  HAG  single    0.930  0.020  1.080
 YVQ  NAL  CAQ  aromatic  1.367  0.020  1.367
 YVQ  NAW  CAJ  aromatic  1.365  0.020  1.365
 YVQ  CAJ  CAQ  aromatic  1.363  0.020  1.363
 YVQ  CAJ  HAJ  single    0.930  0.020  1.080
 YVQ  CAQ  CAP  single    1.456  0.020  1.456
 YVQ  CAP  CAC  aromatic  1.381  0.020  1.381
 YVQ  CAP  CAH  aromatic  1.412  0.020  1.412
 YVQ  CAC  NAK  aromatic  1.339  0.020  1.339
 YVQ  CAC  HAC  single    0.930  0.020  1.080
 YVQ  CAH  NAN  aromatic  1.317  0.020  1.317
 YVQ  CAH  HAH  single    0.930  0.020  1.080
 YVQ  NAN  NAK  aromatic  1.328  0.020  1.328
 YVQ  NAK  HAK  single    0.860  0.020  1.020
 YVQ  NAO  H12  single    0.860  0.020  1.020

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
 YVQ  CAR  CAV  CAU  106.80  3.000
 YVQ  CAR  CAV  CAF  134.04  3.000
 YVQ  CAU  CAV  CAF  119.16  3.000
 YVQ  HAF  CAF  CAB  120.30  3.000
 YVQ  HAF  CAF  CAV  120.90  3.000
 YVQ  CAB  CAF  CAV  118.80  3.000
 YVQ  HAB  CAB  CAA  119.24  3.000
 YVQ  HAB  CAB  CAF  119.62  3.000
 YVQ  CAA  CAB  CAF  121.13  3.000
 YVQ  HAA  CAA  CAE  119.44  3.000
 YVQ  HAA  CAA  CAB  119.27  3.000
 YVQ  CAE  CAA  CAB  121.29  3.000
 YVQ  HAE  CAE  CAU  121.32  3.000
 YVQ  HAE  CAE  CAA  121.33  3.000
 YVQ  CAU  CAE  CAA  117.35  3.000
 YVQ  NAO  CAU  CAE  130.32  3.000
 YVQ  NAO  CAU  CAV  107.42  3.000
 YVQ  CAE  CAU  CAV  122.26  3.000
 YVQ  H12  NAO  CAI  124.56  3.000
 YVQ  H12  NAO  CAU  125.69  3.000
 YVQ  CAI  NAO  CAU  109.74  3.000
 YVQ  HAI  CAI  CAR  129.82  3.000
 YVQ  HAI  CAI  NAO  120.34  3.000
 YVQ  CAR  CAI  NAO  109.81  3.000
 YVQ  CAS  CAR  CAI  127.92  3.000
 YVQ  CAS  CAR  CAV  125.84  3.000
 YVQ  CAI  CAR  CAV  106.22  3.000
 YVQ  NAW  CAS  CAD  104.11  3.000
 YVQ  NAW  CAS  CAR  125.03  3.000
 YVQ  CAD  CAS  CAR  130.86  3.000
 YVQ  HAD  CAD  NAM  121.75  3.000
 YVQ  HAD  CAD  CAS  125.93  3.000
 YVQ  NAM  CAD  CAS  112.31  3.000
 YVQ  CAT  NAM  CAD  105.03  3.000
 YVQ  NAW  CAT  CAG  117.14  3.000
 YVQ  NAW  CAT  NAM  111.30  3.000
 YVQ  CAG  CAT  NAM  131.56  3.000
 YVQ  HAG  CAG  NAL  118.61  3.000
 YVQ  HAG  CAG  CAT  118.73  3.000
 YVQ  NAL  CAG  CAT  122.66  3.000
 YVQ  CAQ  NAL  CAG  118.89  3.000
 YVQ  CAJ  NAW  CAT  120.58  3.000
 YVQ  CAJ  NAW  CAS  132.15  3.000
 YVQ  CAT  NAW  CAS  107.25  3.000
 YVQ  HAJ  CAJ  CAQ  124.03  3.000
 YVQ  HAJ  CAJ  NAW  117.45  3.000
 YVQ  CAQ  CAJ  NAW  118.52  3.000
 YVQ  CAP  CAQ  CAJ  121.54  3.000
 YVQ  CAP  CAQ  NAL  116.27  3.000
 YVQ  CAJ  CAQ  NAL  122.19  3.000
 YVQ  CAH  CAP  CAC  103.87  3.000
 YVQ  CAH  CAP  CAQ  129.78  3.000
 YVQ  CAC  CAP  CAQ  126.35  3.000
 YVQ  HAC  CAC  NAK  122.21  3.000
 YVQ  HAC  CAC  CAP  131.46  3.000
 YVQ  NAK  CAC  CAP  106.33  3.000
 YVQ  HAH  CAH  NAN  119.86  3.000
 YVQ  HAH  CAH  CAP  128.64  3.000
 YVQ  NAN  CAH  CAP  111.50  3.000
 YVQ  NAK  NAN  CAH  104.93  3.000
 YVQ  HAK  NAK  NAN  119.79  3.000
 YVQ  HAK  NAK  CAC  126.83  3.000
 YVQ  NAN  NAK  CAC  113.37  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
 YVQ  CONST_01  CAA  CAB  CAF  CAV    0.00  0.0  0
 YVQ  CONST_02  CAA  CAE  CAU  CAV    0.00  0.0  0
 YVQ  CONST_03  CAI  NAO  CAU  CAV    0.00  0.0  0
 YVQ  CONST_04  NAO  CAI  CAR  CAV    0.00  0.0  0
 YVQ  CONST_07  CAE  CAU  CAV  CAF    0.00  0.0  0
 YVQ  CONST_08  NAO  CAU  CAV  CAF  180.00  0.0  0
 YVQ  CONST_09  CAI  CAR  CAV  CAF  180.00  0.0  0
 YVQ  CONST_10  CAS  CAR  CAV  CAF    0.00  0.0  0
 YVQ  CONST_11  CAE  CAA  CAB  CAF    0.00  0.0  0
 YVQ  CONST_12  CAU  CAV  CAF  CAB    0.00  0.0  0
 YVQ  CONST_13  CAR  CAV  CAF  CAB  180.00  0.0  0
 YVQ  CONST_14  CAU  CAE  CAA  CAB    0.00  0.0  0
 YVQ  CONST_15  NAO  CAU  CAE  CAA  180.00  0.0  0
 YVQ  CONST_16  CAR  CAV  CAU  CAE  180.00  0.0  0
 YVQ  CONST_17  CAI  NAO  CAU  CAE  180.00  0.0  0
 YVQ  CONST_18  CAI  CAR  CAV  CAU    0.00  0.0  0
 YVQ  CONST_19  CAS  CAR  CAV  CAU  180.00  0.0  0
 YVQ  CONST_20  CAR  CAI  NAO  CAU    0.00  0.0  0
 YVQ  CONST_21  CAR  CAV  CAU  NAO    0.00  0.0  0
 YVQ  CONST_22  CAS  CAR  CAI  NAO  180.00  0.0  0
 YVQ  CONST_25  NAM  CAD  CAS  CAR  180.00  0.0  0
 YVQ  CONST_26  CAT  NAW  CAS  CAR  180.00  0.0  0
 YVQ  CONST_27  CAJ  NAW  CAS  CAR    0.00  0.0  0
 YVQ  CONST_28  CAT  NAM  CAD  CAS    0.00  0.0  0
 YVQ  CONST_29  NAM  CAT  NAW  CAS    0.00  0.0  0
 YVQ  CONST_30  CAG  CAT  NAW  CAS  180.00  0.0  0
 YVQ  CONST_31  CAQ  CAJ  NAW  CAS  180.00  0.0  0
 YVQ  CONST_32  CAT  NAW  CAS  CAD    0.00  0.0  0
 YVQ  CONST_33  CAJ  NAW  CAS  CAD  180.00  0.0  0
 YVQ  CONST_34  CAG  CAT  NAM  CAD  180.00  0.0  0
 YVQ  CONST_35  NAW  CAT  NAM  CAD    0.00  0.0  0
 YVQ  CONST_36  NAW  CAS  CAD  NAM    0.00  0.0  0
 YVQ  CONST_37  NAL  CAG  CAT  NAM  180.00  0.0  0
 YVQ  CONST_38  CAJ  NAW  CAT  NAM  180.00  0.0  0
 YVQ  CONST_39  CAQ  NAL  CAG  CAT    0.00  0.0  0
 YVQ  CONST_40  CAQ  CAJ  NAW  CAT    0.00  0.0  0
 YVQ  CONST_41  CAJ  NAW  CAT  CAG    0.00  0.0  0
 YVQ  CONST_42  CAJ  CAQ  NAL  CAG    0.00  0.0  0
 YVQ  CONST_43  CAP  CAQ  NAL  CAG  180.00  0.0  0
 YVQ  CONST_44  NAW  CAT  CAG  NAL    0.00  0.0  0
 YVQ  CONST_45  NAW  CAJ  CAQ  NAL    0.00  0.0  0
 YVQ  CONST_46  CAC  CAP  CAQ  NAL    0.00  0.0  0
 YVQ  CONST_47  CAH  CAP  CAQ  NAL  180.00  0.0  0
 YVQ  CONST_48  CAP  CAQ  CAJ  NAW  180.00  0.0  0
 YVQ  CONST_49  CAC  CAP  CAQ  CAJ  180.00  0.0  0
 YVQ  CONST_50  CAH  CAP  CAQ  CAJ    0.00  0.0  0
 YVQ  CONST_51  NAK  CAC  CAP  CAQ  180.00  0.0  0
 YVQ  CONST_52  NAN  CAH  CAP  CAQ  180.00  0.0  0
 YVQ  CONST_53  NAN  NAK  CAC  CAP    0.00  0.0  0
 YVQ  CONST_54  NAK  NAN  CAH  CAP    0.00  0.0  0
 YVQ  CONST_55  NAN  CAH  CAP  CAC    0.00  0.0  0
 YVQ  CONST_56  CAH  NAN  NAK  CAC    0.00  0.0  0
 YVQ  CONST_57  NAK  CAC  CAP  CAH    0.00  0.0  0
 YVQ  CONST_58  HAB  CAB  CAF  CAV  180.00  0.0  0
 YVQ  CONST_59  HAE  CAE  CAU  CAV  180.00  0.0  0
 YVQ  CONST_60  H12  NAO  CAU  CAV  180.00  0.0  0
 YVQ  CONST_61  HAI  CAI  CAR  CAV  180.00  0.0  0
 YVQ  CONST_62  HAA  CAA  CAB  CAF  180.00  0.0  0
 YVQ  CONST_63  HAF  CAF  CAB  CAA  180.00  0.0  0
 YVQ  CONST_64  HAD  CAD  CAS  CAR    0.00  0.0  0
 YVQ  CONST_65  HAJ  CAJ  NAW  CAS    0.00  0.0  0
 YVQ  CONST_66  HAG  CAG  CAT  NAM    0.00  0.0  0
 YVQ  CONST_67  HAC  CAC  CAP  CAQ    0.00  0.0  0
 YVQ  CONST_68  HAH  CAH  CAP  CAQ    0.00  0.0  0
 YVQ  CONST_69  HAK  NAK  CAC  CAP  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
 YVQ  plan-1  CAQ  0.020
 YVQ  plan-1  CAP  0.020
 YVQ  plan-1  CAC  0.020
 YVQ  plan-1  CAH  0.020
 YVQ  plan-1  NAN  0.020
 YVQ  plan-1  NAK  0.020
 YVQ  plan-1  HAC  0.020
 YVQ  plan-1  HAH  0.020
 YVQ  plan-1  HAK  0.020
 YVQ  plan-2  CAV  0.020
 YVQ  plan-2  CAF  0.020
 YVQ  plan-2  CAB  0.020
 YVQ  plan-2  CAA  0.020
 YVQ  plan-2  CAE  0.020
 YVQ  plan-2  CAU  0.020
 YVQ  plan-2  NAO  0.020
 YVQ  plan-2  CAI  0.020
 YVQ  plan-2  CAR  0.020
 YVQ  plan-2  CAS  0.020
 YVQ  plan-2  HAF  0.020
 YVQ  plan-2  HAB  0.020
 YVQ  plan-2  HAA  0.020
 YVQ  plan-2  HAE  0.020
 YVQ  plan-2  HAI  0.020
 YVQ  plan-2  H12  0.020
 YVQ  plan-3  CAR  0.020
 YVQ  plan-3  CAS  0.020
 YVQ  plan-3  CAD  0.020
 YVQ  plan-3  NAM  0.020
 YVQ  plan-3  CAT  0.020
 YVQ  plan-3  CAG  0.020
 YVQ  plan-3  NAL  0.020
 YVQ  plan-3  NAW  0.020
 YVQ  plan-3  CAJ  0.020
 YVQ  plan-3  CAQ  0.020
 YVQ  plan-3  CAP  0.020
 YVQ  plan-3  HAD  0.020
 YVQ  plan-3  HAG  0.020
 YVQ  plan-3  HAJ  0.020

