# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 21:44:54 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: 2-(1H-pyrazol-4-yl)-7-(pyridin-3-yl)-5H-pyrrolo[2,3-b]pyrazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [nH]1cc(cn1)c2cnc3[nH]cc(c4cccnc4)c3n2
#
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
 362  362  2-(1H-pyrazol-4-yl)-7-(pyridin-3-yl)-5H-pyrrolo[2,3-b]pyrazine  ligand  30  20  .  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_362
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
 362  C4   C  CR16  0  -0.153  -2.0611   1.5244   0.0875
 362  C6   C  CR16  0  -0.084  -4.0912   2.5319  -0.1591
 362  C7   C  CR5   0  -0.025  -1.7319  -0.9419  -0.0991
 362  C8   C  CR15  0  -0.052  -2.1615  -2.2500  -0.1267
 362  C15  C  CR16  0  -0.137   2.2010  -1.9036   0.0774
 362  C17  C  CR5   0  -0.144   2.9503   0.4805   0.1196
 362  C22  C  CR15  0  -0.087   2.7847   1.8804   0.1949
 362  C1   C  CR16  0  -0.309  -4.7159   1.3155  -0.3945
 362  C2   C  CR16  0  -0.222  -3.9516   0.1640  -0.3862
 362  C3   C  CR6   0   0.015  -2.5800   0.2446  -0.1342
 362  N5   N  N     0  -0.396  -2.7892   2.6336   0.0741
 362  N9   N  NR15  0  -0.665  -1.1107  -3.1110  -0.0861
 362  C11  C  CR56  0   0.490   0.0409  -2.3939  -0.0266
 362  C12  C  CR56  0   0.079  -0.3020  -1.0229  -0.0320
 362  N13  N  N     0  -0.429   0.6442  -0.0924   0.0131
 362  C14  C  CR6   0   0.158   1.8986  -0.5258   0.0674
 362  N16  N  N     0  -0.377   1.2764  -2.8465   0.0284
 362  C18  C  CR15  0  -0.010   4.3227   0.3109   0.1046
 362  N19  N  NR15  0  -0.426   4.8543   1.5374   0.1682
 362  N21  N  N     0  -0.259   3.9446   2.5039   0.2245
 362  H1   H  HCR6  0   0.268  -1.0022   1.6501   0.2790
 362  H2   H  HCR6  0   0.262  -4.6618   3.4539  -0.1631
 362  H3   H  HCR5  0   0.306  -3.1665  -2.6387  -0.1681
 362  H4   H  HCR6  0   0.262   3.2305  -2.2373   0.1301
 362  H5   H  HCR5  0   0.263   1.8606   2.4362   0.2302
 362  H6   H  HCR6  0   0.271  -5.7797   1.2745  -0.5846
 362  H7   H  HCR6  0   0.263  -4.4244  -0.7899  -0.5833
 362  H8   H  HNR5  0   0.423  -1.1830  -4.1161  -0.0829
 362  H9   H  HCR5  0   0.291   4.9438  -0.5681   0.0512
 362  H10  H  HNR5  0   0.426   5.8352   1.7685   0.1740

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
 362  C6   C1   aromatic  1.388  0.020  1.388
 362  C6   N5   aromatic  1.327  0.020  1.327
 362  C1   C2   aromatic  1.382  0.020  1.382
 362  N5   C4   aromatic  1.327  0.020  1.327
 362  C2   C3   aromatic  1.397  0.020  1.397
 362  C4   C3   aromatic  1.399  0.020  1.399
 362  C3   C7   single    1.459  0.020  1.459
 362  C7   C8   aromatic  1.377  0.020  1.377
 362  C7   C12  aromatic  1.434  0.020  1.434
 362  C8   N9   aromatic  1.359  0.020  1.359
 362  C12  N13  aromatic  1.328  0.020  1.328
 362  C12  C11  aromatic  1.413  0.020  1.413
 362  N13  C14  aromatic  1.328  0.020  1.328
 362  C22  N21  aromatic  1.317  0.020  1.317
 362  C22  C17  aromatic  1.412  0.020  1.412
 362  N21  N19  aromatic  1.329  0.020  1.329
 362  N9   C11  aromatic  1.358  0.020  1.358
 362  C14  C17  single    1.457  0.020  1.457
 362  C14  C15  aromatic  1.411  0.020  1.411
 362  C17  C18  aromatic  1.383  0.020  1.383
 362  C11  N16  aromatic  1.317  0.020  1.317
 362  N19  C18  aromatic  1.338  0.020  1.338
 362  N16  C15  aromatic  1.321  0.020  1.321
 362  C4   H1   single    0.930  0.020  1.080
 362  C6   H2   single    0.930  0.020  1.080
 362  C8   H3   single    0.930  0.020  1.080
 362  C15  H4   single    0.930  0.020  1.080
 362  C22  H5   single    0.930  0.020  1.080
 362  C1   H6   single    0.930  0.020  1.080
 362  C2   H7   single    0.930  0.020  1.080
 362  N9   H8   single    0.860  0.020  1.020
 362  C18  H9   single    0.930  0.020  1.080
 362  N19  H10  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
 362  H1   C4   N5   116.18  3.000
 362  H1   C4   C3   119.79  3.000
 362  N5   C4   C3   124.04  3.000
 362  H2   C6   N5   116.87  3.000
 362  H2   C6   C1   120.52  3.000
 362  N5   C6   C1   122.61  3.000
 362  C12  C7   C3   128.82  3.000
 362  C12  C7   C8   104.97  3.000
 362  C3   C7   C8   126.21  3.000
 362  H3   C8   N9   119.56  3.000
 362  H3   C8   C7   129.34  3.000
 362  N9   C8   C7   111.10  3.000
 362  H4   C15  N16  116.54  3.000
 362  H4   C15  C14  120.32  3.000
 362  N16  C15  C14  123.14  3.000
 362  C18  C17  C14  129.16  3.000
 362  C18  C17  C22  103.80  3.000
 362  C14  C17  C22  127.04  3.000
 362  H5   C22  N21  120.64  3.000
 362  H5   C22  C17  127.81  3.000
 362  N21  C22  C17  111.55  3.000
 362  H6   C1   C2   120.89  3.000
 362  H6   C1   C6   120.40  3.000
 362  C2   C1   C6   118.71  3.000
 362  H7   C2   C3   120.83  3.000
 362  H7   C2   C1   119.43  3.000
 362  C3   C2   C1   119.74  3.000
 362  C2   C3   C7   121.89  3.000
 362  C7   C3   C4   121.65  3.000
 362  C2   C3   C4   116.47  3.000
 362  C6   N5   C4   118.44  3.000
 362  H8   N9   C11  125.98  3.000
 362  H8   N9   C8   125.20  3.000
 362  C11  N9   C8   108.81  3.000
 362  N16  C11  C12  124.14  3.000
 362  N16  C11  N9   128.02  3.000
 362  C12  C11  N9   107.84  3.000
 362  N13  C12  C11  120.45  3.000
 362  C11  C12  C7   107.28  3.000
 362  N13  C12  C7   132.27  3.000
 362  C14  N13  C12  116.47  3.000
 362  N13  C14  C17  117.25  3.000
 362  C17  C14  C15  121.32  3.000
 362  N13  C14  C15  121.42  3.000
 362  C11  N16  C15  114.38  3.000
 362  H9   C18  N19  121.40  3.000
 362  H9   C18  C17  132.26  3.000
 362  N19  C18  C17  106.34  3.000
 362  H10  N19  N21  119.96  3.000
 362  H10  N19  C18  126.67  3.000
 362  N21  N19  C18  113.37  3.000
 362  N19  N21  C22  104.93  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
 362  CONST_01  C1   C6   N5   C4     0.00  0.0  0
 362  CONST_02  C1   C2   C3   C4     0.00  0.0  0
 362  CONST_03  C8   C7   C3   C4   180.00  0.0  0
 362  CONST_04  C12  C7   C3   C4     0.00  0.0  0
 362  CONST_05  C3   C2   C1   C6     0.00  0.0  0
 362  CONST_06  C3   C4   N5   C6     0.00  0.0  0
 362  CONST_07  C1   C2   C3   C7   180.00  0.0  0
 362  CONST_08  N5   C4   C3   C7   180.00  0.0  0
 362  CONST_09  C11  N9   C8   C7     0.00  0.0  0
 362  CONST_10  C14  N13  C12  C7   180.00  0.0  0
 362  CONST_11  N9   C11  C12  C7     0.00  0.0  0
 362  CONST_12  N16  C11  C12  C7   180.00  0.0  0
 362  CONST_13  C2   C3   C7   C8     0.00  0.0  0
 362  CONST_14  N13  C12  C7   C8   180.00  0.0  0
 362  CONST_15  C11  C12  C7   C8     0.00  0.0  0
 362  CONST_16  C12  C11  N9   C8     0.00  0.0  0
 362  CONST_17  N16  C11  N9   C8   180.00  0.0  0
 362  CONST_18  C12  N13  C14  C15    0.00  0.0  0
 362  CONST_19  C22  C17  C14  C15  180.00  0.0  0
 362  CONST_20  C18  C17  C14  C15    0.00  0.0  0
 362  CONST_21  C12  C11  N16  C15    0.00  0.0  0
 362  CONST_22  N9   C11  N16  C15  180.00  0.0  0
 362  CONST_23  N19  N21  C22  C17    0.00  0.0  0
 362  CONST_24  C12  N13  C14  C17  180.00  0.0  0
 362  CONST_25  N16  C15  C14  C17  180.00  0.0  0
 362  CONST_26  N21  N19  C18  C17    0.00  0.0  0
 362  CONST_27  C18  N19  N21  C22    0.00  0.0  0
 362  CONST_28  N13  C14  C17  C22    0.00  0.0  0
 362  CONST_29  N19  C18  C17  C22    0.00  0.0  0
 362  CONST_30  N5   C6   C1   C2     0.00  0.0  0
 362  CONST_31  N5   C4   C3   C2     0.00  0.0  0
 362  CONST_32  C12  C7   C3   C2   180.00  0.0  0
 362  CONST_33  N9   C8   C7   C3   180.00  0.0  0
 362  CONST_34  N13  C12  C7   C3     0.00  0.0  0
 362  CONST_35  C11  C12  C7   C3   180.00  0.0  0
 362  CONST_36  C12  C7   C8   N9     0.00  0.0  0
 362  CONST_37  N13  C12  C11  N9   180.00  0.0  0
 362  CONST_38  C14  N13  C12  C11    0.00  0.0  0
 362  CONST_39  C14  C15  N16  C11    0.00  0.0  0
 362  CONST_40  N16  C11  C12  N13    0.00  0.0  0
 362  CONST_41  C18  C17  C14  N13  180.00  0.0  0
 362  CONST_42  N16  C15  C14  N13    0.00  0.0  0
 362  CONST_43  N21  C22  C17  C14  180.00  0.0  0
 362  CONST_44  N19  C18  C17  C14  180.00  0.0  0
 362  CONST_45  N21  C22  C17  C18    0.00  0.0  0
 362  CONST_46  H2   C6   N5   C4   180.00  0.0  0
 362  CONST_47  H7   C2   C3   C4   180.00  0.0  0
 362  CONST_48  H1   C4   N5   C6   180.00  0.0  0
 362  CONST_49  H8   N9   C8   C7   180.00  0.0  0
 362  CONST_50  H4   C15  C14  C17    0.00  0.0  0
 362  CONST_51  H10  N19  C18  C17  180.00  0.0  0
 362  CONST_52  H9   C18  C17  C22  180.00  0.0  0
 362  CONST_53  H6   C1   C2   C3   180.00  0.0  0
 362  CONST_54  H3   C8   C7   C3     0.00  0.0  0
 362  CONST_55  H5   C22  C17  C14    0.00  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
 362  plan-1  C17  0.020
 362  plan-1  C22  0.020
 362  plan-1  C14  0.020
 362  plan-1  C18  0.020
 362  plan-1  N19  0.020
 362  plan-1  N21  0.020
 362  plan-1  H5   0.020
 362  plan-1  H9   0.020
 362  plan-1  H10  0.020
 362  plan-2  C4   0.020
 362  plan-2  C6   0.020
 362  plan-2  C7   0.020
 362  plan-2  C1   0.020
 362  plan-2  C2   0.020
 362  plan-2  C3   0.020
 362  plan-2  N5   0.020
 362  plan-2  H1   0.020
 362  plan-2  H2   0.020
 362  plan-2  H6   0.020
 362  plan-2  H7   0.020
 362  plan-3  C7   0.020
 362  plan-3  C8   0.020
 362  plan-3  C15  0.020
 362  plan-3  C17  0.020
 362  plan-3  C3   0.020
 362  plan-3  N9   0.020
 362  plan-3  C11  0.020
 362  plan-3  C12  0.020
 362  plan-3  N13  0.020
 362  plan-3  C14  0.020
 362  plan-3  N16  0.020
 362  plan-3  H3   0.020
 362  plan-3  H4   0.020
 362  plan-3  H8   0.020

