# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 06:51:26 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 3-(1H-pyrazol-3-yl)-6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [nH]1ccc(n1)c2cnc3cnc(cn23)c4c[nH]nc4
#
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
 XEZ  XEZ  3-(1H-pyrazol-3-yl)-6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazine  ligand  28  19  .  2021-08-24  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XEZ
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
 XEZ  CAC  C  CR15  0  -0.130  -2.9320  -1.7453  -0.2241
 XEZ  NAH  N  N     0  -0.257  -4.1861  -2.1476  -0.2551
 XEZ  NAM  N  NR15  0  -0.424  -4.9051  -1.0370  -0.1400
 XEZ  CAF  C  CR15  0   0.033  -4.1597   0.0698  -0.0374
 XEZ  CAN  C  CR5   0  -0.137  -2.8422  -0.3432  -0.0875
 XEZ  CAP  C  CR6   0   0.128  -1.6675   0.5131  -0.0094
 XEZ  CAG  C  CR16  0  -0.018  -0.4052  -0.0018  -0.0324
 XEZ  NAS  N  N     0  -0.547   0.6511   0.8595   0.0455
 XEZ  NAI  N  N     0  -0.409  -1.9045   1.8549   0.0871
 XEZ  CAE  C  CR16  0  -0.141  -0.8943   2.6687   0.1415
 XEZ  CAR  C  CR56  0   0.435   0.4411   2.2236   0.1143
 XEZ  NAJ  N  N     0  -0.449   1.5838   2.8855   0.1416
 XEZ  CAD  C  CR15  0  -0.222   2.5371   1.9399   0.0919
 XEZ  CAQ  C  CR5   0   0.286   2.0022   0.6645   0.0356
 XEZ  CAO  C  CR5   0   0.225   2.6600  -0.6253  -0.0150
 XEZ  CAB  C  CR15  0  -0.517   2.2787  -1.8533   0.5672
 XEZ  CAA  C  CR15  0   0.022   3.3044  -2.7116   0.2509
 XEZ  NAL  N  NR15  0  -0.415   4.1915  -1.9955  -0.4555
 XEZ  NAK  N  N     0  -0.292   3.8270  -0.7368  -0.6358
 XEZ  HAC  H  HCR5  0   0.258  -2.1331  -2.4673  -0.3031
 XEZ  HAM  H  HNR5  0   0.425  -5.9113  -1.0893  -0.1346
 XEZ  HAF  H  HCR5  0   0.293  -4.5964   1.0489   0.0633
 XEZ  HAG  H  HCR6  0   0.297  -0.1880  -1.0541  -0.1244
 XEZ  HAE  H  HCR6  0   0.286  -1.0874   3.7337   0.2078
 XEZ  HAD  H  HCR5  0   0.272   3.5885   2.1845   0.1124
 XEZ  HAB  H  HCR5  0   0.273   1.4087  -2.0785   1.1609
 XEZ  HAK  H  HNR5  0   0.428   5.0590  -2.3240  -0.8489
 XEZ  HAA  H  HCR5  0   0.297   3.4614  -3.7521   0.4808

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
 XEZ  CAC  NAH  aromatic  1.317  0.020  1.317
 XEZ  CAC  CAN  aromatic  1.412  0.020  1.412
 XEZ  NAH  NAM  aromatic  1.328  0.020  1.328
 XEZ  NAM  CAF  aromatic  1.338  0.020  1.338
 XEZ  CAF  CAN  aromatic  1.382  0.020  1.382
 XEZ  CAN  CAP  single    1.456  0.020  1.456
 XEZ  CAP  CAG  aromatic  1.364  0.020  1.364
 XEZ  CAP  NAI  aromatic  1.366  0.020  1.366
 XEZ  CAG  NAS  aromatic  1.365  0.020  1.365
 XEZ  NAS  CAR  aromatic  1.382  0.020  1.382
 XEZ  NAS  CAQ  aromatic  1.365  0.020  1.365
 XEZ  NAI  CAE  aromatic  1.298  0.020  1.298
 XEZ  CAE  CAR  aromatic  1.408  0.020  1.408
 XEZ  CAR  NAJ  aromatic  1.321  0.020  1.321
 XEZ  NAJ  CAD  aromatic  1.344  0.020  1.344
 XEZ  CAD  CAQ  aromatic  1.384  0.020  1.384
 XEZ  CAQ  CAO  single    1.449  0.020  1.449
 XEZ  CAO  CAB  aromatic  1.411  0.020  1.411
 XEZ  CAO  NAK  aromatic  1.327  0.020  1.327
 XEZ  CAB  CAA  aromatic  1.374  0.020  1.374
 XEZ  CAA  NAL  aromatic  1.341  0.020  1.341
 XEZ  NAL  NAK  aromatic  1.323  0.020  1.323
 XEZ  CAC  HAC  single    0.930  0.020  1.080
 XEZ  NAM  HAM  single    0.860  0.020  1.020
 XEZ  CAF  HAF  single    0.930  0.020  1.080
 XEZ  CAG  HAG  single    0.930  0.020  1.080
 XEZ  CAE  HAE  single    0.930  0.020  1.080
 XEZ  CAD  HAD  single    0.930  0.020  1.080
 XEZ  CAB  HAB  single    0.930  0.020  1.080
 XEZ  NAL  HAK  single    0.860  0.020  1.020
 XEZ  CAA  HAA  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
 XEZ  HAC  CAC  CAN  128.63  3.000
 XEZ  HAC  CAC  NAH  119.90  3.000
 XEZ  CAN  CAC  NAH  111.48  3.000
 XEZ  NAM  NAH  CAC  104.95  3.000
 XEZ  HAM  NAM  CAF  126.77  3.000
 XEZ  HAM  NAM  NAH  119.85  3.000
 XEZ  CAF  NAM  NAH  113.38  3.000
 XEZ  HAF  CAF  CAN  131.45  3.000
 XEZ  HAF  CAF  NAM  122.23  3.000
 XEZ  CAN  CAF  NAM  106.32  3.000
 XEZ  CAP  CAN  CAF  126.27  3.000
 XEZ  CAP  CAN  CAC  129.85  3.000
 XEZ  CAF  CAN  CAC  103.87  3.000
 XEZ  NAI  CAP  CAG  122.19  3.000
 XEZ  NAI  CAP  CAN  116.21  3.000
 XEZ  CAG  CAP  CAN  121.60  3.000
 XEZ  HAG  CAG  NAS  117.69  3.000
 XEZ  HAG  CAG  CAP  123.81  3.000
 XEZ  NAS  CAG  CAP  118.50  3.000
 XEZ  CAQ  NAS  CAR  106.96  3.000
 XEZ  CAQ  NAS  CAG  132.48  3.000
 XEZ  CAR  NAS  CAG  120.53  3.000
 XEZ  CAE  NAI  CAP  118.93  3.000
 XEZ  HAE  CAE  CAR  118.72  3.000
 XEZ  HAE  CAE  NAI  118.66  3.000
 XEZ  CAR  CAE  NAI  122.61  3.000
 XEZ  NAJ  CAR  CAE  131.43  3.000
 XEZ  NAJ  CAR  NAS  111.36  3.000
 XEZ  CAE  CAR  NAS  117.21  3.000
 XEZ  CAD  NAJ  CAR  105.09  3.000
 XEZ  HAD  CAD  CAQ  125.86  3.000
 XEZ  HAD  CAD  NAJ  122.06  3.000
 XEZ  CAQ  CAD  NAJ  112.07  3.000
 XEZ  CAO  CAQ  CAD  130.26  3.000
 XEZ  CAO  CAQ  NAS  125.22  3.000
 XEZ  CAD  CAQ  NAS  104.51  3.000
 XEZ  NAK  CAO  CAB  110.95  3.000
 XEZ  NAK  CAO  CAQ  119.38  3.000
 XEZ  CAB  CAO  CAQ  129.61  3.000
 XEZ  HAB  CAB  CAA  126.80  3.000
 XEZ  HAB  CAB  CAO  128.86  3.000
 XEZ  CAA  CAB  CAO  104.29  3.000
 XEZ  HAA  CAA  NAL  122.13  3.000
 XEZ  HAA  CAA  CAB  131.53  3.000
 XEZ  NAL  CAA  CAB  106.34  3.000
 XEZ  HAK  NAL  NAK  119.62  3.000
 XEZ  HAK  NAL  CAA  126.94  3.000
 XEZ  NAK  NAL  CAA  113.43  3.000
 XEZ  NAL  NAK  CAO  104.98  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
 XEZ  CONST_01  CAF  NAM  NAH  CAC    0.00  0.0  0
 XEZ  CONST_02  NAM  CAF  CAN  CAC    0.00  0.0  0
 XEZ  CONST_03  CAG  CAP  CAN  CAC    0.00  0.0  0
 XEZ  CONST_04  NAI  CAP  CAN  CAC  180.00  0.0  0
 XEZ  CONST_05  CAF  CAN  CAC  NAH    0.00  0.0  0
 XEZ  CONST_06  CAP  CAN  CAC  NAH  180.00  0.0  0
 XEZ  CONST_07  CAN  CAF  NAM  NAH    0.00  0.0  0
 XEZ  CONST_08  CAN  CAC  NAH  NAM    0.00  0.0  0
 XEZ  CONST_09  CAP  CAN  CAF  NAM  180.00  0.0  0
 XEZ  CONST_10  CAG  CAP  CAN  CAF  180.00  0.0  0
 XEZ  CONST_11  NAI  CAP  CAN  CAF    0.00  0.0  0
 XEZ  CONST_12  NAS  CAG  CAP  CAN  180.00  0.0  0
 XEZ  CONST_13  CAE  NAI  CAP  CAN  180.00  0.0  0
 XEZ  CONST_14  CAR  NAS  CAG  CAP    0.00  0.0  0
 XEZ  CONST_15  CAQ  NAS  CAG  CAP  180.00  0.0  0
 XEZ  CONST_16  CAR  CAE  NAI  CAP    0.00  0.0  0
 XEZ  CONST_17  CAE  NAI  CAP  CAG    0.00  0.0  0
 XEZ  CONST_18  CAE  CAR  NAS  CAG    0.00  0.0  0
 XEZ  CONST_19  NAJ  CAR  NAS  CAG  180.00  0.0  0
 XEZ  CONST_20  CAD  CAQ  NAS  CAG  180.00  0.0  0
 XEZ  CONST_21  CAO  CAQ  NAS  CAG    0.00  0.0  0
 XEZ  CONST_22  NAI  CAP  CAG  NAS    0.00  0.0  0
 XEZ  CONST_23  NAI  CAE  CAR  NAS    0.00  0.0  0
 XEZ  CONST_24  CAD  NAJ  CAR  NAS    0.00  0.0  0
 XEZ  CONST_25  NAJ  CAD  CAQ  NAS    0.00  0.0  0
 XEZ  CONST_28  NAJ  CAR  CAE  NAI  180.00  0.0  0
 XEZ  CONST_29  CAQ  NAS  CAR  CAE  180.00  0.0  0
 XEZ  CONST_30  CAD  NAJ  CAR  CAE  180.00  0.0  0
 XEZ  CONST_31  CAD  CAQ  NAS  CAR    0.00  0.0  0
 XEZ  CONST_32  CAO  CAQ  NAS  CAR  180.00  0.0  0
 XEZ  CONST_33  CAQ  CAD  NAJ  CAR    0.00  0.0  0
 XEZ  CONST_34  CAQ  NAS  CAR  NAJ    0.00  0.0  0
 XEZ  CONST_35  CAO  CAQ  CAD  NAJ  180.00  0.0  0
 XEZ  CONST_38  CAA  CAB  CAO  CAQ  180.00  0.0  0
 XEZ  CONST_39  NAL  NAK  CAO  CAQ  180.00  0.0  0
 XEZ  CONST_40  NAL  CAA  CAB  CAO    0.00  0.0  0
 XEZ  CONST_41  CAA  NAL  NAK  CAO    0.00  0.0  0
 XEZ  CONST_42  NAL  NAK  CAO  CAB    0.00  0.0  0
 XEZ  CONST_43  NAK  NAL  CAA  CAB    0.00  0.0  0
 XEZ  CONST_44  NAK  CAO  CAB  CAA    0.00  0.0  0
 XEZ  CONST_45  HAM  NAM  NAH  CAC  180.00  0.0  0
 XEZ  CONST_46  HAF  CAF  CAN  CAC  180.00  0.0  0
 XEZ  CONST_47  HAC  CAC  NAH  NAM  180.00  0.0  0
 XEZ  CONST_48  HAG  CAG  CAP  CAN    0.00  0.0  0
 XEZ  CONST_49  HAE  CAE  NAI  CAP  180.00  0.0  0
 XEZ  CONST_50  HAD  CAD  CAQ  NAS  180.00  0.0  0
 XEZ  CONST_51  HAB  CAB  CAO  CAQ    0.00  0.0  0
 XEZ  CONST_52  HAA  CAA  CAB  CAO  180.00  0.0  0
 XEZ  CONST_53  HAK  NAL  NAK  CAO  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
 XEZ  plan-1  CAC  0.020
 XEZ  plan-1  NAH  0.020
 XEZ  plan-1  NAM  0.020
 XEZ  plan-1  CAF  0.020
 XEZ  plan-1  CAN  0.020
 XEZ  plan-1  CAP  0.020
 XEZ  plan-1  HAC  0.020
 XEZ  plan-1  HAM  0.020
 XEZ  plan-1  HAF  0.020
 XEZ  plan-2  CAQ  0.020
 XEZ  plan-2  CAO  0.020
 XEZ  plan-2  CAB  0.020
 XEZ  plan-2  CAA  0.020
 XEZ  plan-2  NAL  0.020
 XEZ  plan-2  NAK  0.020
 XEZ  plan-2  HAB  0.020
 XEZ  plan-2  HAK  0.020
 XEZ  plan-2  HAA  0.020
 XEZ  plan-3  CAN  0.020
 XEZ  plan-3  CAP  0.020
 XEZ  plan-3  CAG  0.020
 XEZ  plan-3  NAS  0.020
 XEZ  plan-3  NAI  0.020
 XEZ  plan-3  CAE  0.020
 XEZ  plan-3  CAR  0.020
 XEZ  plan-3  NAJ  0.020
 XEZ  plan-3  CAD  0.020
 XEZ  plan-3  CAQ  0.020
 XEZ  plan-3  CAO  0.020
 XEZ  plan-3  HAG  0.020
 XEZ  plan-3  HAE  0.020
 XEZ  plan-3  HAD  0.020

