# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 23:25:32 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: 7-(1-benzyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C(n1cc(cn1)c2c[nH]c3ncc(nc23)c4ccncc4)c5ccccc5
#
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
 35W  35W  7-(1-benzyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine  ligand  43  27  .  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_35W
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
 35W  C4   C  CR6   0   0.137   5.0160  -0.5552  -0.5644
 35W  C5   C  CR16  0  -0.291   5.4520   0.3464   0.4029
 35W  C6   C  CR16  0  -0.242   6.1579  -0.0972   1.5121
 35W  C7   C  CH2   0  -0.406   4.2222  -0.0727  -1.7491
 35W  C10  C  CR5   0  -0.144   0.8981   0.9734  -0.8200
 35W  N12  N  N     0  -0.271   2.0442  -0.9349  -1.2010
 35W  C13  C  CR5   0  -0.009  -0.1843   1.8778  -0.4868
 35W  C17  C  CR56  0   0.502  -2.2356   2.7277   0.1027
 35W  C20  C  CR6   0   0.171  -3.4215   0.3800   0.2797
 35W  C21  C  CR16  0  -0.128  -4.0901   1.5915   0.5385
 35W  C24  C  CR16  0  -0.366  -3.3892  -2.0985   0.5414
 35W  C28  C  CR16  0  -0.392  -5.5023  -1.0313   0.3294
 35W  C1   C  CR16  0  -0.263   6.4364  -1.4502   1.6635
 35W  C2   C  CR16  0  -0.243   6.0070  -2.3544   0.7016
 35W  C3   C  CR16  0  -0.294   5.2983  -1.9073  -0.4062
 35W  N8   N  NR5   0  -0.260   2.8244   0.1164  -1.4153
 35W  C9   C  CR15  0   0.008   2.1920   1.2819  -1.1958
 35W  C11  C  CR15  0  -0.125   0.8750  -0.4370  -0.8449
 35W  C14  C  CR15  0  -0.077  -0.1513   3.2483  -0.4261
 35W  N15  N  NR15  0  -0.668  -1.3734   3.7542  -0.0745
 35W  C18  C  CR56  0   0.064  -1.5282   1.5243  -0.1483
 35W  N19  N  N     0  -0.411  -2.1356   0.3531  -0.0549
 35W  N22  N  N     0  -0.381  -3.5039   2.7758   0.4508
 35W  C23  C  CR6   0   0.146  -4.1146  -0.9182   0.3869
 35W  C25  C  CR16  0  -0.058  -4.0681  -3.3008   0.6390
 35W  N26  N  N     0  -0.406  -5.3921  -3.4078   0.5926
 35W  C27  C  CR16  0  -0.060  -6.0829  -2.2852   0.4386
 35W  H1   H  HCR6  0   0.253   5.2408   1.4038   0.2886
 35W  H2   H  HCR6  0   0.258   6.4946   0.6133   2.2560
 35W  H3   H  HCH2  0   0.284   4.6009   0.8842  -2.1071
 35W  H4   H  HCH2  0   0.286   4.2828  -0.7812  -2.5750
 35W  H5   H  HCR6  0   0.271  -5.1292   1.5939   0.8421
 35W  H7   H  HCR6  0   0.267  -6.1414  -0.1714   0.1845
 35W  H8   H  HCR6  0   0.258   6.9881  -1.7974   2.5274
 35W  H9   H  HCR6  0   0.258   6.2240  -3.4089   0.8129
 35W  H10  H  HCR6  0   0.254   4.9658  -2.6163  -1.1549
 35W  H11  H  HCR5  0   0.288   2.6892   2.2296  -1.3292
 35W  H12  H  HCR5  0   0.260   0.0443  -1.0884  -0.6221
 35W  H13  H  HCR5  0   0.299   0.6731   3.9184  -0.6105
 35W  H14  H  HNR5  0   0.423  -1.5910   4.7329   0.0251
 35W  H15  H  HCR6  0   0.265  -3.5112  -4.2230   0.7633
 35W  H16  H  HCR6  0   0.267  -7.1621  -2.3808   0.3936
 35W  H6   H  HCR6  0   0.275  -2.3095  -2.0838   0.5902

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
 35W  C27  C28  aromatic  1.386  0.020  1.386
 35W  C27  N26  aromatic  1.327  0.020  1.327
 35W  C28  C23  aromatic  1.393  0.020  1.393
 35W  C21  N22  aromatic  1.324  0.020  1.324
 35W  C21  C20  aromatic  1.408  0.020  1.408
 35W  N22  C17  aromatic  1.316  0.020  1.316
 35W  N26  C25  aromatic  1.329  0.020  1.329
 35W  C23  C20  single    1.476  0.020  1.476
 35W  C23  C24  aromatic  1.394  0.020  1.394
 35W  C20  N19  aromatic  1.329  0.020  1.329
 35W  C17  N15  aromatic  1.352  0.020  1.352
 35W  C17  C18  aromatic  1.418  0.020  1.418
 35W  C25  C24  aromatic  1.384  0.020  1.384
 35W  N15  C14  aromatic  1.369  0.020  1.369
 35W  N19  C18  aromatic  1.323  0.020  1.323
 35W  C18  C13  aromatic  1.430  0.020  1.430
 35W  C14  C13  aromatic  1.372  0.020  1.372
 35W  C13  C10  single    1.449  0.020  1.449
 35W  C10  C11  aromatic  1.411  0.020  1.411
 35W  C10  C9   aromatic  1.382  0.020  1.382
 35W  C11  N12  aromatic  1.320  0.020  1.320
 35W  C9   N8   aromatic  1.344  0.020  1.344
 35W  N12  N8   aromatic  1.327  0.020  1.327
 35W  N8   C7   single    1.449  0.020  1.449
 35W  C7   C4   single    1.505  0.020  1.505
 35W  C5   C4   aromatic  1.392  0.020  1.392
 35W  C5   C6   aromatic  1.388  0.020  1.388
 35W  C4   C3   aromatic  1.390  0.020  1.390
 35W  C6   C1   aromatic  1.390  0.020  1.390
 35W  C3   C2   aromatic  1.389  0.020  1.389
 35W  C1   C2   aromatic  1.388  0.020  1.388
 35W  C5   H1   single    0.930  0.020  1.080
 35W  C6   H2   single    0.930  0.020  1.080
 35W  C7   H3   single    0.970  0.020  1.090
 35W  C7   H4   single    0.970  0.020  1.090
 35W  C21  H5   single    0.930  0.020  1.080
 35W  C24  H6   single    0.930  0.020  1.080
 35W  C28  H7   single    0.930  0.020  1.080
 35W  C1   H8   single    0.930  0.020  1.080
 35W  C2   H9   single    0.930  0.020  1.080
 35W  C3   H10  single    0.930  0.020  1.080
 35W  C9   H11  single    0.930  0.020  1.080
 35W  C11  H12  single    0.930  0.020  1.080
 35W  C14  H13  single    0.930  0.020  1.080
 35W  N15  H14  single    0.860  0.020  1.020
 35W  C25  H15  single    0.930  0.020  1.080
 35W  C27  H16  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
 35W  C3   C4   C7   120.55  3.000
 35W  C3   C4   C5   119.15  3.000
 35W  C7   C4   C5   120.29  3.000
 35W  H1   C5   C6   119.68  3.000
 35W  H1   C5   C4   119.81  3.000
 35W  C6   C5   C4   120.51  3.000
 35W  H2   C6   C1   120.12  3.000
 35W  H2   C6   C5   119.85  3.000
 35W  C1   C6   C5   120.02  3.000
 35W  H4   C7   H3   107.61  3.000
 35W  H4   C7   N8   108.23  3.000
 35W  H3   C7   N8   107.23  3.000
 35W  H4   C7   C4   111.02  3.000
 35W  H3   C7   C4   110.90  3.000
 35W  N8   C7   C4   111.66  3.000
 35W  C11  C10  C9   103.52  3.000
 35W  C9   C10  C13  128.49  3.000
 35W  C11  C10  C13  128.00  3.000
 35W  C11  N12  N8   105.41  3.000
 35W  C18  C13  C14  105.01  3.000
 35W  C14  C13  C10  127.98  3.000
 35W  C18  C13  C10  127.01  3.000
 35W  N22  C17  C18  123.95  3.000
 35W  C18  C17  N15  107.63  3.000
 35W  N22  C17  N15  128.42  3.000
 35W  C23  C20  N19  117.06  3.000
 35W  N19  C20  C21  121.55  3.000
 35W  C23  C20  C21  121.38  3.000
 35W  H5   C21  N22  116.20  3.000
 35W  H5   C21  C20  120.62  3.000
 35W  N22  C21  C20  123.18  3.000
 35W  H6   C24  C25  119.90  3.000
 35W  H6   C24  C23  120.89  3.000
 35W  C25  C24  C23  119.21  3.000
 35W  H7   C28  C27  118.85  3.000
 35W  H7   C28  C23  121.98  3.000
 35W  C27  C28  C23  119.16  3.000
 35W  H8   C1   C2   120.12  3.000
 35W  H8   C1   C6   120.10  3.000
 35W  C2   C1   C6   119.78  3.000
 35W  H9   C2   C3   119.86  3.000
 35W  H9   C2   C1   120.08  3.000
 35W  C3   C2   C1   120.05  3.000
 35W  H10  C3   C2   119.81  3.000
 35W  H10  C3   C4   119.70  3.000
 35W  C2   C3   C4   120.49  3.000
 35W  C9   N8   N12  112.58  3.000
 35W  N12  N8   C7   120.06  3.000
 35W  C9   N8   C7   127.19  3.000
 35W  H11  C9   N8   121.66  3.000
 35W  H11  C9   C10  131.40  3.000
 35W  N8   C9   C10  106.94  3.000
 35W  H12  C11  N12  120.67  3.000
 35W  H12  C11  C10  127.78  3.000
 35W  N12  C11  C10  111.55  3.000
 35W  H13  C14  N15  119.80  3.000
 35W  H13  C14  C13  129.16  3.000
 35W  N15  C14  C13  111.04  3.000
 35W  H14  N15  C14  125.26  3.000
 35W  H14  N15  C17  125.93  3.000
 35W  C14  N15  C17  108.81  3.000
 35W  N19  C18  C17  120.65  3.000
 35W  N19  C18  C13  131.84  3.000
 35W  C17  C18  C13  107.50  3.000
 35W  C18  N19  C20  116.37  3.000
 35W  C21  N22  C17  114.29  3.000
 35W  C28  C23  C24  117.01  3.000
 35W  C24  C23  C20  120.57  3.000
 35W  C28  C23  C20  122.42  3.000
 35W  H15  C25  N26  116.56  3.000
 35W  H15  C25  C24  119.66  3.000
 35W  N26  C25  C24  123.78  3.000
 35W  C27  N26  C25  117.03  3.000
 35W  H16  C27  N26  116.63  3.000
 35W  H16  C27  C28  119.56  3.000
 35W  N26  C27  C28  123.80  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
 35W  CONST_01  C1   C6   C5   C4     0.00   0.0  0
 35W  CONST_02  C1   C2   C3   C4     0.00   0.0  0
 35W  CONST_03  C2   C3   C4   C5     0.00   0.0  0
 35W  CONST_04  C2   C1   C6   C5     0.00   0.0  0
 35W  CONST_05  C3   C4   C5   C6     0.00   0.0  0
 35W  CONST_06  C3   C2   C1   C6     0.00   0.0  0
 35W  CONST_07  C17  C18  C13  C10  180.00   0.0  0
 35W  CONST_08  N19  C18  C13  C10    0.00   0.0  0
 35W  CONST_09  N15  C14  C13  C10  180.00   0.0  0
 35W  CONST_10  N8   N12  C11  C10    0.00   0.0  0
 35W  CONST_11  N12  N8   C9   C10    0.00   0.0  0
 35W  CONST_12  C13  C10  C11  N12  180.00   0.0  0
 35W  CONST_13  C9   C10  C11  N12    0.00   0.0  0
 35W  CONST_14  N22  C17  C18  C13  180.00   0.0  0
 35W  CONST_15  N15  C17  C18  C13    0.00   0.0  0
 35W  CONST_16  C20  N19  C18  C13  180.00   0.0  0
 35W  CONST_17  C17  N15  C14  C13    0.00   0.0  0
 35W  CONST_18  N8   C9   C10  C13  180.00   0.0  0
 35W  CONST_19  C20  C21  N22  C17    0.00   0.0  0
 35W  CONST_20  C20  N19  C18  C17    0.00   0.0  0
 35W  CONST_21  C14  C13  C18  C17    0.00   0.0  0
 35W  CONST_22  C27  C28  C23  C20  180.00   0.0  0
 35W  CONST_23  C25  C24  C23  C20  180.00   0.0  0
 35W  CONST_24  N15  C17  N22  C21  180.00   0.0  0
 35W  CONST_25  C18  C17  N22  C21    0.00   0.0  0
 35W  CONST_28  C18  N19  C20  C21    0.00   0.0  0
 35W  CONST_29  C27  C28  C23  C24    0.00   0.0  0
 35W  CONST_31  C27  N26  C25  C24    0.00   0.0  0
 35W  CONST_32  C25  N26  C27  C28    0.00   0.0  0
 35W  CONST_34  C25  C24  C23  C28    0.00   0.0  0
 35W  CONST_35  C11  C10  C9   N8     0.00   0.0  0
 35W  CONST_36  C18  C13  C10  C9   180.00   0.0  0
 35W  CONST_37  C14  C13  C10  C9     0.00   0.0  0
 35W  CONST_38  C11  N12  N8   C9     0.00   0.0  0
 35W  CONST_39  C18  C13  C10  C11    0.00   0.0  0
 35W  CONST_40  C14  C13  C10  C11  180.00   0.0  0
 35W  CONST_41  N22  C17  N15  C14  180.00   0.0  0
 35W  CONST_42  C18  C17  N15  C14    0.00   0.0  0
 35W  CONST_43  N19  C18  C13  C14  180.00   0.0  0
 35W  CONST_44  N19  C18  C17  N15  180.00   0.0  0
 35W  CONST_45  C18  C13  C14  N15    0.00   0.0  0
 35W  CONST_46  C23  C20  N19  C18  180.00   0.0  0
 35W  CONST_47  N22  C21  C20  N19    0.00   0.0  0
 35W  CONST_48  N22  C17  C18  N19    0.00   0.0  0
 35W  CONST_49  C23  C20  C21  N22  180.00   0.0  0
 35W  CONST_50  N26  C27  C28  C23    0.00   0.0  0
 35W  CONST_51  N26  C25  C24  C23    0.00   0.0  0
 35W  CONST_52  C7   C4   C5   C6   180.00   0.0  0
 35W  CONST_53  C10  C9   N8   C7   180.00   0.0  0
 35W  CONST_54  C11  N12  N8   C7   180.00   0.0  0
 35W  CONST_55  C2   C3   C4   C7   180.00   0.0  0
 35W  CONST_56  H2   C6   C5   C4   180.00   0.0  0
 35W  CONST_57  H9   C2   C3   C4   180.00   0.0  0
 35W  CONST_58  H10  C3   C4   C5   180.00   0.0  0
 35W  CONST_59  H8   C1   C6   C5   180.00   0.0  0
 35W  CONST_60  H13  C14  C13  C10    0.00   0.0  0
 35W  CONST_61  H11  C9   N8   N12  180.00   0.0  0
 35W  CONST_62  H14  N15  C14  C13  180.00   0.0  0
 35W  CONST_63  H12  C11  C10  C13    0.00   0.0  0
 35W  CONST_64  H5   C21  N22  C17  180.00   0.0  0
 35W  CONST_65  H7   C28  C23  C20    0.00   0.0  0
 35W  CONST_66  H6   C24  C23  C20    0.00   0.0  0
 35W  CONST_67  H1   C5   C6   C1   180.00   0.0  0
 35W  CONST_68  H16  C27  C28  C23  180.00   0.0  0
 35W  CONST_69  H15  C25  C24  C23  180.00   0.0  0
 35W  Var_01    C9   N8   C7   C4   103.62  30.0  1
 35W  Var_02    N8   C7   C4   C5   -80.78  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
 35W  plan-1  C7   0.020
 35W  plan-1  C10  0.020
 35W  plan-1  N12  0.020
 35W  plan-1  C13  0.020
 35W  plan-1  N8   0.020
 35W  plan-1  C9   0.020
 35W  plan-1  C11  0.020
 35W  plan-1  H11  0.020
 35W  plan-1  H12  0.020
 35W  plan-2  C4   0.020
 35W  plan-2  C5   0.020
 35W  plan-2  C6   0.020
 35W  plan-2  C7   0.020
 35W  plan-2  C1   0.020
 35W  plan-2  C2   0.020
 35W  plan-2  C3   0.020
 35W  plan-2  H1   0.020
 35W  plan-2  H2   0.020
 35W  plan-2  H8   0.020
 35W  plan-2  H9   0.020
 35W  plan-2  H10  0.020
 35W  plan-3  C20  0.020
 35W  plan-3  C24  0.020
 35W  plan-3  C28  0.020
 35W  plan-3  C23  0.020
 35W  plan-3  C25  0.020
 35W  plan-3  N26  0.020
 35W  plan-3  C27  0.020
 35W  plan-3  H7   0.020
 35W  plan-3  H15  0.020
 35W  plan-3  H16  0.020
 35W  plan-3  H6   0.020
 35W  plan-4  C10  0.020
 35W  plan-4  C13  0.020
 35W  plan-4  C17  0.020
 35W  plan-4  C20  0.020
 35W  plan-4  C21  0.020
 35W  plan-4  C14  0.020
 35W  plan-4  N15  0.020
 35W  plan-4  C18  0.020
 35W  plan-4  N19  0.020
 35W  plan-4  N22  0.020
 35W  plan-4  C23  0.020
 35W  plan-4  H5   0.020
 35W  plan-4  H13  0.020
 35W  plan-4  H14  0.020

