# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 10:35:30 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: 3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-5-propoxy[1,2,4]triazolo[4,3-a]pyrazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCOc1cncc2nnc(n12)c3cnn(C)c3c4ccc(CC)cc4
#
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
 7Y1  7Y1  3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-5-propoxy[1,2,4]triazolo[4,3-a]pyrazine  ligand  49  27  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7Y1
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
 7Y1  N3   N  N     0  -0.586   1.5117   1.4175  -0.6742
 7Y1  C6   C  CR56  0   0.395   1.1564   2.7023  -1.0163
 7Y1  C9   C  CR15  0  -0.046   1.2824  -1.8150  -1.5370
 7Y1  C13  C  CR16  0  -0.267   3.4030   2.2594   0.4121
 7Y1  C20  C  CR16  0  -0.293  -3.0685   0.3987   1.5576
 7Y1  C21  C  CR6   0   0.123  -4.3182   0.0505   1.0486
 7Y1  C16  C  CR16  0  -0.270  -3.2054  -1.3432  -0.5878
 7Y1  C19  C  CR16  0  -0.297  -4.3658  -0.8277  -0.0316
 7Y1  C26  C  CH3   0  -0.655  -5.9318   1.9688   0.9351
 7Y1  C27  C  CH3   0  -0.673   5.2060  -2.3936   2.1078
 7Y1  C25  C  CH2   0  -0.458   4.0278  -1.9503   1.2512
 7Y1  C23  C  CH2   0  -0.177   3.9966  -0.4442   1.1230
 7Y1  C10  C  CR6   0   0.618   2.6454   1.1779   0.0657
 7Y1  N12  N  N     0  -0.349   3.0800   3.5347   0.0641
 7Y1  C15  C  CR16  0  -0.140   2.0065   3.7638  -0.6193
 7Y1  N7   N  N     0  -0.333   0.0249   2.6840  -1.6793
 7Y1  N4   N  N     0  -0.292  -0.3558   1.4065  -1.7803
 7Y1  C1   C  CR5   0   0.308   0.5154   0.6266  -1.1856
 7Y1  C2   C  CR5   0  -0.241   0.3990  -0.8154  -1.0969
 7Y1  N8   N  N     0  -0.273   0.7638  -3.0109  -1.3702
 7Y1  N11  N  NR5   0  -0.342  -0.4395  -2.8141  -0.8317
 7Y1  C22  C  CH3   0  -0.529  -1.2581  -3.9585  -0.5026
 7Y1  C5   C  CR5   0   0.482  -0.7168  -1.5075  -0.6513
 7Y1  C14  C  CR6   0   0.017  -1.9594  -0.9939  -0.0709
 7Y1  C17  C  CR16  0  -0.271  -1.9048  -0.1143   1.0091
 7Y1  H1   H  HCR5  0   0.263   2.2625  -1.6952  -1.9723
 7Y1  H2   H  HCR6  0   0.295   4.3052   2.1329   0.9933
 7Y1  H3   H  HCR6  0   0.252  -3.0029   1.0762   2.4009
 7Y1  H4   H  HCR6  0   0.260  -3.2735  -2.0101  -1.4385
 7Y1  H5   H  HCR6  0   0.252  -5.3246  -1.1112  -0.4493
 7Y1  H6   H  HCH3  0   0.233  -6.8382   2.3952   1.3658
 7Y1  H7   H  HCH3  0   0.227  -5.1296   2.6989   1.0502
 7Y1  H8   H  HCH3  0   0.227  -6.1022   1.8267  -0.1328
 7Y1  H9   H  HCH3  0   0.242   5.2509  -3.4802   2.1661
 7Y1  H10  H  HCH3  0   0.227   6.1540  -2.0456   1.6949
 7Y1  H11  H  HCH3  0   0.227   5.1259  -2.0107   3.1261
 7Y1  H12  H  HCH2  0   0.237   4.1012  -2.3969   0.2570
 7Y1  H13  H  HCH2  0   0.239   3.0916  -2.2996   1.6922
 7Y1  H14  H  HCH2  0   0.242   3.9288   0.0338   2.1054
 7Y1  H15  H  HCH2  0   0.242   4.9006  -0.0794   0.6259
 7Y1  H16  H  HCR6  0   0.289   1.7500   4.7810  -0.8891
 7Y1  H18  H  HCH3  0   0.273  -0.6211  -4.7430  -0.1038
 7Y1  H19  H  HCH3  0   0.265  -1.9910  -3.6855   0.2509
 7Y1  H20  H  HCH3  0   0.262  -1.7787  -4.3331  -1.3830
 7Y1  H21  H  HCR6  0   0.251  -0.9464   0.1582   1.4335
 7Y1  H22  H  HCH2  0   0.242  -6.4021  -0.0554   1.5028
 7Y1  H23  H  HCH2  0   0.242  -5.4512   0.8153   2.6881
 7Y1  O18  O  O2    0  -0.436   2.8467  -0.0887   0.3465
 7Y1  C24  C  CH2   0  -0.504  -5.5746   0.6481   1.6158

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
 7Y1  N12  C15  aromatic  1.293  0.020  1.293
 7Y1  N12  C13  aromatic  1.361  0.020  1.361
 7Y1  C15  C6   aromatic  1.417  0.020  1.417
 7Y1  C13  C10  aromatic  1.365  0.020  1.365
 7Y1  C6   N7   aromatic  1.312  0.020  1.312
 7Y1  C6   N3   aromatic  1.376  0.020  1.376
 7Y1  C10  N3   aromatic  1.375  0.020  1.375
 7Y1  C10  O18  single    1.313  0.020  1.313
 7Y1  N7   N4   aromatic  1.337  0.020  1.337
 7Y1  N3   C1   aromatic  1.371  0.020  1.371
 7Y1  C23  O18  single    1.432  0.020  1.432
 7Y1  C23  C25  single    1.512  0.020  1.512
 7Y1  N4   C1   aromatic  1.312  0.020  1.312
 7Y1  C1   C2   single    1.449  0.020  1.449
 7Y1  C25  C27  single    1.523  0.020  1.523
 7Y1  C2   C9   aromatic  1.405  0.020  1.405
 7Y1  C2   C5   aromatic  1.387  0.020  1.387
 7Y1  C9   N8   aromatic  1.314  0.020  1.314
 7Y1  C17  C20  aromatic  1.385  0.020  1.385
 7Y1  C17  C14  aromatic  1.394  0.020  1.394
 7Y1  C20  C21  aromatic  1.394  0.020  1.394
 7Y1  C5   C14  single    1.465  0.020  1.465
 7Y1  C5   N11  aromatic  1.348  0.020  1.348
 7Y1  C14  C16  aromatic  1.393  0.020  1.393
 7Y1  C21  C24  single    1.502  0.020  1.502
 7Y1  C21  C19  aromatic  1.393  0.020  1.393
 7Y1  C24  C26  single    1.528  0.020  1.528
 7Y1  N8   N11  aromatic  1.333  0.020  1.333
 7Y1  C16  C19  aromatic  1.386  0.020  1.386
 7Y1  N11  C22  single    1.445  0.020  1.445
 7Y1  C9   H1   single    0.930  0.020  1.080
 7Y1  C13  H2   single    0.930  0.020  1.080
 7Y1  C20  H3   single    0.930  0.020  1.080
 7Y1  C16  H4   single    0.930  0.020  1.080
 7Y1  C19  H5   single    0.930  0.020  1.080
 7Y1  C26  H6   single    0.970  0.020  1.090
 7Y1  C26  H7   single    0.970  0.020  1.090
 7Y1  C26  H8   single    0.970  0.020  1.090
 7Y1  C27  H9   single    0.970  0.020  1.090
 7Y1  C27  H10  single    0.970  0.020  1.090
 7Y1  C27  H11  single    0.970  0.020  1.090
 7Y1  C25  H12  single    0.970  0.020  1.090
 7Y1  C25  H13  single    0.970  0.020  1.090
 7Y1  C23  H14  single    0.970  0.020  1.090
 7Y1  C23  H15  single    0.970  0.020  1.090
 7Y1  C15  H16  single    0.930  0.020  1.080
 7Y1  C22  H18  single    0.970  0.020  1.090
 7Y1  C22  H19  single    0.970  0.020  1.090
 7Y1  C22  H20  single    0.970  0.020  1.090
 7Y1  C17  H21  single    0.930  0.020  1.080
 7Y1  C24  H22  single    0.970  0.020  1.090
 7Y1  C24  H23  single    0.970  0.020  1.090

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
 7Y1  C1   N3   C10  134.39  3.000
 7Y1  C1   N3   C6   104.96  3.000
 7Y1  C10  N3   C6   120.62  3.000
 7Y1  N7   C6   C15  132.05  3.000
 7Y1  N7   C6   N3   109.60  3.000
 7Y1  C15  C6   N3   118.36  3.000
 7Y1  H1   C9   N8   120.71  3.000
 7Y1  H1   C9   C2   128.21  3.000
 7Y1  N8   C9   C2   111.08  3.000
 7Y1  H2   C13  N12  116.45  3.000
 7Y1  H2   C13  C10  120.47  3.000
 7Y1  N12  C13  C10  123.08  3.000
 7Y1  H3   C20  C17  119.27  3.000
 7Y1  H3   C20  C21  119.65  3.000
 7Y1  C17  C20  C21  121.08  3.000
 7Y1  C24  C21  C19  121.00  3.000
 7Y1  C19  C21  C20  118.13  3.000
 7Y1  C24  C21  C20  120.84  3.000
 7Y1  H4   C16  C14  120.13  3.000
 7Y1  H4   C16  C19  119.44  3.000
 7Y1  C14  C16  C19  120.43  3.000
 7Y1  H5   C19  C16  119.26  3.000
 7Y1  H5   C19  C21  119.61  3.000
 7Y1  C16  C19  C21  121.13  3.000
 7Y1  H8   C26  H7   107.78  3.000
 7Y1  H8   C26  H6   107.93  3.000
 7Y1  H7   C26  H6   107.93  3.000
 7Y1  H8   C26  C24  111.11  3.000
 7Y1  H7   C26  C24  111.07  3.000
 7Y1  H6   C26  C24  110.87  3.000
 7Y1  H11  C27  H10  107.77  3.000
 7Y1  H11  C27  H9   107.66  3.000
 7Y1  H10  C27  H9   107.62  3.000
 7Y1  H11  C27  C25  111.48  3.000
 7Y1  H10  C27  C25  111.50  3.000
 7Y1  H9   C27  C25  110.64  3.000
 7Y1  H13  C25  H12  107.12  3.000
 7Y1  H13  C25  C23  109.58  3.000
 7Y1  H12  C25  C23  109.36  3.000
 7Y1  H13  C25  C27  110.06  3.000
 7Y1  H12  C25  C27  109.94  3.000
 7Y1  C23  C25  C27  110.71  3.000
 7Y1  H15  C23  H14  108.26  3.000
 7Y1  H15  C23  O18  109.52  3.000
 7Y1  H14  C23  O18  109.17  3.000
 7Y1  H15  C23  C25  110.70  3.000
 7Y1  H14  C23  C25  111.11  3.000
 7Y1  O18  C23  C25  108.05  3.000
 7Y1  O18  C10  C13  128.68  3.000
 7Y1  O18  C10  N3   114.18  3.000
 7Y1  C13  C10  N3   117.14  3.000
 7Y1  C15  N12  C13  119.89  3.000
 7Y1  H16  C15  N12  119.64  3.000
 7Y1  H16  C15  C6   119.46  3.000
 7Y1  N12  C15  C6   120.90  3.000
 7Y1  N4   N7   C6   107.29  3.000
 7Y1  C1   N4   N7   110.17  3.000
 7Y1  C2   C1   N4   124.47  3.000
 7Y1  C2   C1   N3   127.55  3.000
 7Y1  N4   C1   N3   107.99  3.000
 7Y1  C5   C2   C1   125.51  3.000
 7Y1  C5   C2   C9   104.57  3.000
 7Y1  C1   C2   C9   129.66  3.000
 7Y1  N11  N8   C9   105.86  3.000
 7Y1  C5   N11  C22  128.37  3.000
 7Y1  C22  N11  N8   119.11  3.000
 7Y1  C5   N11  N8   112.51  3.000
 7Y1  H20  C22  H19  108.95  3.000
 7Y1  H20  C22  H18  109.19  3.000
 7Y1  H19  C22  H18  108.81  3.000
 7Y1  H20  C22  N11  111.04  3.000
 7Y1  H19  C22  N11  109.95  3.000
 7Y1  H18  C22  N11  108.86  3.000
 7Y1  C14  C5   N11  124.58  3.000
 7Y1  N11  C5   C2   105.98  3.000
 7Y1  C14  C5   C2   129.43  3.000
 7Y1  C17  C14  C5   119.68  3.000
 7Y1  C5   C14  C16  121.58  3.000
 7Y1  C17  C14  C16  118.73  3.000
 7Y1  H21  C17  C14  119.80  3.000
 7Y1  H21  C17  C20  119.68  3.000
 7Y1  C14  C17  C20  120.51  3.000
 7Y1  C10  O18  C23  118.59  3.000
 7Y1  H23  C24  H22  106.61  3.000
 7Y1  H23  C24  C26  109.36  3.000
 7Y1  H22  C24  C26  109.48  3.000
 7Y1  H23  C24  C21  109.69  3.000
 7Y1  H22  C24  C21  109.78  3.000
 7Y1  C26  C24  C21  111.78  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
 7Y1  CONST_01  N12  C15  C6   N3      0.00   0.0  0
 7Y1  CONST_02  N4   N7   C6   N3      0.00   0.0  0
 7Y1  CONST_03  N12  C13  C10  N3      0.00   0.0  0
 7Y1  CONST_04  N7   N4   C1   N3      0.00   0.0  0
 7Y1  CONST_07  C13  N12  C15  C6      0.00   0.0  0
 7Y1  CONST_08  C1   N4   N7   C6      0.00   0.0  0
 7Y1  CONST_09  C13  C10  N3   C6      0.00   0.0  0
 7Y1  CONST_10  N4   C1   N3   C6      0.00   0.0  0
 7Y1  CONST_11  C2   C1   N3   C6    180.00   0.0  0
 7Y1  CONST_13  C14  C5   C2   C9    180.00   0.0  0
 7Y1  CONST_14  N11  C5   C2   C9      0.00   0.0  0
 7Y1  CONST_15  C5   N11  N8   C9      0.00   0.0  0
 7Y1  CONST_16  C1   N3   C10  C13   180.00   0.0  0
 7Y1  CONST_17  C5   C14  C17  C20   180.00   0.0  0
 7Y1  CONST_18  C16  C14  C17  C20     0.00   0.0  0
 7Y1  CONST_19  C16  C19  C21  C20     0.00   0.0  0
 7Y1  CONST_20  C14  C17  C20  C21     0.00   0.0  0
 7Y1  CONST_21  C14  C16  C19  C21     0.00   0.0  0
 7Y1  CONST_24  C17  C20  C21  C19     0.00   0.0  0
 7Y1  CONST_25  C17  C14  C16  C19     0.00   0.0  0
 7Y1  CONST_26  C5   C14  C16  C19   180.00   0.0  0
 7Y1  CONST_27  C15  N12  C13  C10     0.00   0.0  0
 7Y1  CONST_28  C15  C6   N3   C10     0.00   0.0  0
 7Y1  CONST_29  N7   C6   N3   C10   180.00   0.0  0
 7Y1  CONST_30  N4   C1   N3   C10   180.00   0.0  0
 7Y1  CONST_31  C2   C1   N3   C10     0.00   0.0  0
 7Y1  CONST_32  N7   C6   C15  N12   180.00   0.0  0
 7Y1  CONST_33  N4   N7   C6   C15   180.00   0.0  0
 7Y1  CONST_34  C1   N3   C6   C15   180.00   0.0  0
 7Y1  CONST_35  C1   N3   C6   N7      0.00   0.0  0
 7Y1  CONST_36  C2   C1   N4   N7    180.00   0.0  0
 7Y1  CONST_38  N8   C9   C2   C1    180.00   0.0  0
 7Y1  CONST_39  C14  C5   C2   C1      0.00   0.0  0
 7Y1  CONST_40  N11  C5   C2   C1    180.00   0.0  0
 7Y1  CONST_41  N11  N8   C9   C2      0.00   0.0  0
 7Y1  CONST_43  N8   N11  C5   C2      0.00   0.0  0
 7Y1  CONST_44  C5   C2   C9   N8      0.00   0.0  0
 7Y1  CONST_45  C14  C5   N11  N8    180.00   0.0  0
 7Y1  CONST_47  O18  C10  N3   C6    180.00   0.0  0
 7Y1  CONST_48  C22  N11  N8   C9    180.00   0.0  0
 7Y1  CONST_49  C24  C21  C19  C16   180.00   0.0  0
 7Y1  CONST_50  N12  C13  C10  O18   180.00   0.0  0
 7Y1  CONST_51  C1   N3   C10  O18     0.00   0.0  0
 7Y1  CONST_52  C22  N11  C5   C2    180.00   0.0  0
 7Y1  CONST_53  C14  C5   N11  C22     0.00   0.0  0
 7Y1  CONST_54  C24  C21  C20  C17   180.00   0.0  0
 7Y1  CONST_55  H16  C15  C6   N3    180.00   0.0  0
 7Y1  CONST_56  H2   C13  C10  N3    180.00   0.0  0
 7Y1  CONST_57  H5   C19  C21  C20   180.00   0.0  0
 7Y1  CONST_58  H21  C17  C20  C21   180.00   0.0  0
 7Y1  CONST_59  H4   C16  C19  C21   180.00   0.0  0
 7Y1  CONST_60  H3   C20  C21  C19   180.00   0.0  0
 7Y1  CONST_61  H1   C9   C2   C1      0.00   0.0  0
 7Y1  Var_01    C26  C24  C21  C20    87.57  30.0  2
 7Y1  Var_02    H18  C22  N11  N8     38.74  30.0  2
 7Y1  Var_03    H6   C26  C24  C21  -179.31  30.0  3
 7Y1  Var_04    H14  C23  O18  C10    61.48  30.0  1
 7Y1  Var_05    O18  C23  C25  C27  -178.14  30.0  1
 7Y1  Var_06    H9   C27  C25  C23  -177.71  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
 7Y1  plan-1  C9   0.020
 7Y1  plan-1  C1   0.020
 7Y1  plan-1  C2   0.020
 7Y1  plan-1  N8   0.020
 7Y1  plan-1  N11  0.020
 7Y1  plan-1  C22  0.020
 7Y1  plan-1  C5   0.020
 7Y1  plan-1  C14  0.020
 7Y1  plan-1  H1   0.020
 7Y1  plan-2  C20  0.020
 7Y1  plan-2  C21  0.020
 7Y1  plan-2  C16  0.020
 7Y1  plan-2  C19  0.020
 7Y1  plan-2  C5   0.020
 7Y1  plan-2  C14  0.020
 7Y1  plan-2  C17  0.020
 7Y1  plan-2  H3   0.020
 7Y1  plan-2  H4   0.020
 7Y1  plan-2  H5   0.020
 7Y1  plan-2  H21  0.020
 7Y1  plan-2  C24  0.020
 7Y1  plan-3  N3   0.020
 7Y1  plan-3  C6   0.020
 7Y1  plan-3  C13  0.020
 7Y1  plan-3  C10  0.020
 7Y1  plan-3  N12  0.020
 7Y1  plan-3  C15  0.020
 7Y1  plan-3  N7   0.020
 7Y1  plan-3  N4   0.020
 7Y1  plan-3  C1   0.020
 7Y1  plan-3  C2   0.020
 7Y1  plan-3  H2   0.020
 7Y1  plan-3  H16  0.020
 7Y1  plan-3  O18  0.020

