# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 06:22:12 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: 5-[2-(2-methoxyphenyl)ethoxy]-3-(2-methylpropyl)[1,2,4]triazolo[4,3-a]pyrazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1CCOc2cncc3nnc(CC(C)C)n23
#
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
 7XV  7XV  5-[2-(2-methoxyphenyl)ethoxy]-3-(2-methylpropyl)[1,2,4]triazolo[4,3-a]pyrazine  ligand  46  24  .  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_7XV
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
 7XV  N3   N  N     0  -0.591   2.6527   0.7197  -0.1259
 7XV  C4   C  CH2   0  -0.499   2.6367  -1.7339  -0.9360
 7XV  N2   N  N     0  -0.333   4.8233   1.0433  -0.2461
 7XV  C7   C  CR6   0   0.618   1.3564   1.1004   0.1365
 7XV  C6   C  CR56  0   0.389   3.6878   1.6077   0.0796
 7XV  C9   C  CR16  0  -0.126   3.3855   2.8980   0.5823
 7XV  C13  C  CR16  0  -0.292  -3.6620  -1.2056   1.3516
 7XV  C8   C  CR16  0  -0.262   1.1557   2.3584   0.6229
 7XV  C18  C  CH3   0  -0.436  -4.3138   1.4916  -2.5343
 7XV  C16  C  CR16  0  -0.378  -5.3594   0.3208  -0.2106
 7XV  C1   C  CH3   0  -0.663   2.0586  -2.3357   1.4751
 7XV  C2   C  CH1   0  -0.237   2.7587  -2.7707   0.1934
 7XV  C3   C  CH3   0  -0.657   2.2270  -4.1141  -0.2922
 7XV  C5   C  CR5   0   0.412   3.2519  -0.4212  -0.5954
 7XV  N1   N  N     0  -0.305   4.5409  -0.1989  -0.6591
 7XV  N4   N  N     0  -0.352   2.1680   3.2432   0.8424
 7XV  O1   O  O2    0  -0.450   0.4552   0.1785  -0.1288
 7XV  C10  C  CH2   0  -0.177  -0.9113   0.4399   0.2053
 7XV  C11  C  CH2   0  -0.543  -1.7157  -0.7891  -0.1783
 7XV  C12  C  CR6   0   0.014  -3.1620  -0.6177   0.1983
 7XV  C14  C  CR16  0  -0.270  -4.9878  -1.0473   1.7379
 7XV  C15  C  CR16  0  -0.253  -5.8305  -0.2824   0.9500
 7XV  C17  C  CR6   0   0.357  -4.0291   0.1570  -0.5884
 7XV  O2   O  O2    0  -0.469  -3.4906   0.7083  -1.6938
 7XV  H9   H  HCH2  0   0.269   3.1715  -2.1106  -1.8106
 7XV  H8   H  HCH2  0   0.266   1.5957  -1.6224  -1.2317
 7XV  H11  H  HCR6  0   0.288   4.1908   3.6023   0.7526
 7XV  H16  H  HCR6  0   0.252  -2.9956  -1.8071   1.9589
 7XV  H10  H  HCR6  0   0.294   0.1588   2.7063   0.8522
 7XV  H21  H  HCH3  0   0.229  -5.1496   0.9143  -2.9374
 7XV  H20  H  HCH3  0   0.229  -4.7084   2.3686  -2.0150
 7XV  H22  H  HCH3  0   0.260  -3.6874   1.8237  -3.3584
 7XV  H19  H  HCR6  0   0.280  -6.0404   0.9148  -0.8047
 7XV  H1   H  HCH3  0   0.236   2.1954  -3.0850   2.2561
 7XV  H3   H  HCH3  0   0.227   2.4494  -1.3924   1.8615
 7XV  H2   H  HCH3  0   0.221   0.9845  -2.2152   1.3220
 7XV  H4   H  HCH1  0   0.231   3.8254  -2.8859   0.4121
 7XV  H6   H  HCH3  0   0.217   1.1663  -4.0495  -0.5461
 7XV  H5   H  HCH3  0   0.230   2.7607  -4.4559  -1.1804
 7XV  H7   H  HCH3  0   0.233   2.3376  -4.8792   0.4772
 7XV  H12  H  HCH2  0   0.251  -0.9920   0.6339   1.2788
 7XV  H13  H  HCH2  0   0.254  -1.2590   1.3238  -0.3347
 7XV  H14  H  HCH2  0   0.264  -1.6054  -0.9800  -1.2478
 7XV  H15  H  HCH2  0   0.264  -1.3107  -1.6572   0.3464
 7XV  H17  H  HCR6  0   0.252  -5.3525  -1.5184   2.6407
 7XV  H18  H  HCR6  0   0.259  -6.8672  -0.1465   1.2296

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
 7XV  C14  C15  aromatic  1.384  0.020  1.384
 7XV  C14  C13  aromatic  1.390  0.020  1.390
 7XV  C3   C2   single    1.524  0.020  1.524
 7XV  C15  C16  aromatic  1.390  0.020  1.390
 7XV  C13  C12  aromatic  1.388  0.020  1.388
 7XV  C1   C2   single    1.524  0.020  1.524
 7XV  C2   C4   single    1.538  0.020  1.538
 7XV  C4   C5   single    1.489  0.020  1.489
 7XV  C16  C17  aromatic  1.393  0.020  1.393
 7XV  C12  C17  aromatic  1.404  0.020  1.404
 7XV  C12  C11  single    1.504  0.020  1.504
 7XV  C17  O2   single    1.348  0.020  1.348
 7XV  C5   N1   aromatic  1.310  0.020  1.310
 7XV  C5   N3   aromatic  1.372  0.020  1.372
 7XV  N1   N2   aromatic  1.339  0.020  1.339
 7XV  C11  C10  single    1.518  0.020  1.518
 7XV  O1   C10  single    1.431  0.020  1.431
 7XV  O1   C7   single    1.316  0.020  1.316
 7XV  O2   C18  single    1.413  0.020  1.413
 7XV  N3   C7   aromatic  1.376  0.020  1.376
 7XV  N3   C6   aromatic  1.379  0.020  1.379
 7XV  N2   C6   aromatic  1.309  0.020  1.309
 7XV  C7   C8   aromatic  1.364  0.020  1.364
 7XV  C6   C9   aromatic  1.417  0.020  1.417
 7XV  C8   N4   aromatic  1.362  0.020  1.362
 7XV  C9   N4   aromatic  1.292  0.020  1.292
 7XV  C4   H9   single    0.970  0.020  1.090
 7XV  C4   H8   single    0.970  0.020  1.090
 7XV  C9   H11  single    0.930  0.020  1.080
 7XV  C13  H16  single    0.930  0.020  1.080
 7XV  C8   H10  single    0.930  0.020  1.080
 7XV  C18  H21  single    0.970  0.020  1.090
 7XV  C18  H20  single    0.970  0.020  1.090
 7XV  C18  H22  single    0.970  0.020  1.090
 7XV  C16  H19  single    0.930  0.020  1.080
 7XV  C1   H1   single    0.970  0.020  1.090
 7XV  C1   H3   single    0.970  0.020  1.090
 7XV  C1   H2   single    0.970  0.020  1.090
 7XV  C2   H4   single    0.970  0.020  1.090
 7XV  C3   H6   single    0.970  0.020  1.090
 7XV  C3   H5   single    0.970  0.020  1.090
 7XV  C3   H7   single    0.970  0.020  1.090
 7XV  C10  H12  single    0.970  0.020  1.090
 7XV  C10  H13  single    0.970  0.020  1.090
 7XV  C11  H14  single    0.970  0.020  1.090
 7XV  C11  H15  single    0.970  0.020  1.090
 7XV  C14  H17  single    0.930  0.020  1.080
 7XV  C15  H18  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
 7XV  C5   N3   C6   104.99  3.000
 7XV  C6   N3   C7   120.03  3.000
 7XV  C5   N3   C7   134.98  3.000
 7XV  H8   C4   H9   106.63  3.000
 7XV  H8   C4   C5   111.54  3.000
 7XV  H9   C4   C5   106.56  3.000
 7XV  H8   C4   C2   110.16  3.000
 7XV  H9   C4   C2   108.46  3.000
 7XV  C5   C4   C2   113.17  3.000
 7XV  N1   N2   C6   107.08  3.000
 7XV  O1   C7   C8   128.12  3.000
 7XV  C8   C7   N3   117.50  3.000
 7XV  O1   C7   N3   114.38  3.000
 7XV  C9   C6   N2   131.74  3.000
 7XV  C9   C6   N3   118.61  3.000
 7XV  N2   C6   N3   109.65  3.000
 7XV  H11  C9   N4   119.69  3.000
 7XV  H11  C9   C6   119.27  3.000
 7XV  N4   C9   C6   121.04  3.000
 7XV  H16  C13  C14  119.60  3.000
 7XV  H16  C13  C12  118.64  3.000
 7XV  C14  C13  C12  121.76  3.000
 7XV  H10  C8   N4   116.25  3.000
 7XV  H10  C8   C7   120.57  3.000
 7XV  N4   C8   C7   123.18  3.000
 7XV  H22  C18  H20  108.85  3.000
 7XV  H22  C18  H21  108.81  3.000
 7XV  H20  C18  H21  108.85  3.000
 7XV  H22  C18  O2   106.53  3.000
 7XV  H20  C18  O2   111.87  3.000
 7XV  H21  C18  O2   111.84  3.000
 7XV  H19  C16  C17  121.14  3.000
 7XV  H19  C16  C15  118.91  3.000
 7XV  C17  C16  C15  119.94  3.000
 7XV  H2   C1   H3   107.85  3.000
 7XV  H2   C1   H1   107.44  3.000
 7XV  H3   C1   H1   107.17  3.000
 7XV  H2   C1   C2   111.45  3.000
 7XV  H3   C1   C2   112.33  3.000
 7XV  H1   C1   C2   110.39  3.000
 7XV  H4   C2   C3   108.11  3.000
 7XV  H4   C2   C1   108.03  3.000
 7XV  C3   C2   C1   111.06  3.000
 7XV  H4   C2   C4   107.15  3.000
 7XV  C1   C2   C4   112.88  3.000
 7XV  C3   C2   C4   109.42  3.000
 7XV  H7   C3   H5   107.74  3.000
 7XV  H7   C3   H6   107.69  3.000
 7XV  H5   C3   H6   107.72  3.000
 7XV  H7   C3   C2   110.99  3.000
 7XV  H5   C3   C2   111.40  3.000
 7XV  H6   C3   C2   111.14  3.000
 7XV  N1   C5   C4   123.04  3.000
 7XV  N1   C5   N3   107.78  3.000
 7XV  C4   C5   N3   129.13  3.000
 7XV  C5   N1   N2   110.49  3.000
 7XV  C8   N4   C9   119.62  3.000
 7XV  C10  O1   C7   118.61  3.000
 7XV  H13  C10  H12  108.55  3.000
 7XV  H13  C10  C11  111.18  3.000
 7XV  H12  C10  C11  110.64  3.000
 7XV  H13  C10  O1   109.65  3.000
 7XV  H12  C10  O1   109.39  3.000
 7XV  C11  C10  O1   107.40  3.000
 7XV  H15  C11  H14  107.10  3.000
 7XV  H15  C11  C12  109.07  3.000
 7XV  H14  C11  C12  111.24  3.000
 7XV  H15  C11  C10  109.00  3.000
 7XV  H14  C11  C10  109.61  3.000
 7XV  C12  C11  C10  110.73  3.000
 7XV  C17  C12  C11  121.09  3.000
 7XV  C11  C12  C13  120.41  3.000
 7XV  C17  C12  C13  118.48  3.000
 7XV  H17  C14  C15  120.70  3.000
 7XV  H17  C14  C13  120.26  3.000
 7XV  C15  C14  C13  119.04  3.000
 7XV  H18  C15  C14  120.36  3.000
 7XV  H18  C15  C16  119.07  3.000
 7XV  C14  C15  C16  120.57  3.000
 7XV  O2   C17  C12  116.01  3.000
 7XV  O2   C17  C16  123.79  3.000
 7XV  C12  C17  C16  120.20  3.000
 7XV  C17  O2   C18  118.80  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
 7XV  CONST_01  N2   N1   C5   N3      0.00   0.0  0
 7XV  CONST_02  N4   C8   C7   N3      0.00   0.0  0
 7XV  CONST_03  N1   N2   C6   N3      0.00   0.0  0
 7XV  CONST_04  N4   C9   C6   N3      0.00   0.0  0
 7XV  CONST_05  C5   N3   C6   N2      0.00   0.0  0
 7XV  CONST_06  C7   N3   C6   N2    180.00   0.0  0
 7XV  CONST_07  N4   C9   C6   N2    180.00   0.0  0
 7XV  CONST_08  N1   C5   N3   C7    180.00   0.0  0
 7XV  CONST_09  C9   C6   N3   C7      0.00   0.0  0
 7XV  CONST_10  C9   N4   C8   C7      0.00   0.0  0
 7XV  CONST_11  N1   C5   N3   C6      0.00   0.0  0
 7XV  CONST_12  C8   C7   N3   C6      0.00   0.0  0
 7XV  CONST_13  C5   N1   N2   C6      0.00   0.0  0
 7XV  CONST_14  C8   N4   C9   C6      0.00   0.0  0
 7XV  CONST_15  C5   N3   C6   C9    180.00   0.0  0
 7XV  CONST_16  N1   N2   C6   C9    180.00   0.0  0
 7XV  CONST_17  C16  C15  C14  C13     0.00   0.0  0
 7XV  CONST_18  C16  C17  C12  C13     0.00   0.0  0
 7XV  CONST_19  C5   N3   C7   C8    180.00   0.0  0
 7XV  CONST_20  C15  C14  C13  C12     0.00   0.0  0
 7XV  CONST_21  C15  C16  C17  C12     0.00   0.0  0
 7XV  CONST_22  C17  C16  C15  C14     0.00   0.0  0
 7XV  CONST_23  C17  C12  C13  C14     0.00   0.0  0
 7XV  CONST_24  N2   N1   C5   C4    180.00   0.0  0
 7XV  CONST_25  C7   N3   C5   C4      0.00   0.0  0
 7XV  CONST_26  C6   N3   C5   C4    180.00   0.0  0
 7XV  CONST_27  O1   C7   N3   C6    180.00   0.0  0
 7XV  CONST_28  O2   C17  C12  C13   180.00   0.0  0
 7XV  CONST_29  C11  C12  C17  C16   180.00   0.0  0
 7XV  CONST_30  O1   C7   N3   C5      0.00   0.0  0
 7XV  CONST_31  O1   C7   C8   N4    180.00   0.0  0
 7XV  CONST_32  C14  C13  C12  C11   180.00   0.0  0
 7XV  CONST_33  O2   C17  C16  C15   180.00   0.0  0
 7XV  CONST_34  H10  C8   C7   N3    180.00   0.0  0
 7XV  CONST_35  H11  C9   C6   N3    180.00   0.0  0
 7XV  CONST_36  H18  C15  C14  C13   180.00   0.0  0
 7XV  CONST_37  H17  C14  C15  C16   180.00   0.0  0
 7XV  CONST_38  H19  C16  C17  C12   180.00   0.0  0
 7XV  CONST_39  H16  C13  C14  C15   180.00   0.0  0
 7XV  Var_01    C2   C4   C5   N3    -97.72  30.0  2
 7XV  Var_02    C10  C11  C12  C13  -100.33  30.0  2
 7XV  Var_03    C16  C17  O2   C18    -0.55  30.0  1
 7XV  Var_04    C11  C10  O1   C7   -178.80  30.0  3
 7XV  Var_05    C5   C4   C2   C1     61.27  30.0  3
 7XV  Var_06    C12  C11  C10  O1    177.51  30.0  2
 7XV  Var_07    H21  C18  O2   C17   -60.67  30.0  3
 7XV  Var_08    H6   C3   C2   C4    -62.41  30.0  3
 7XV  Var_09    H1   C1   C2   C4   -178.31  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
 7XV  plan-1  C13  0.020
 7XV  plan-1  C16  0.020
 7XV  plan-1  C11  0.020
 7XV  plan-1  C12  0.020
 7XV  plan-1  C14  0.020
 7XV  plan-1  C15  0.020
 7XV  plan-1  C17  0.020
 7XV  plan-1  O2   0.020
 7XV  plan-1  H16  0.020
 7XV  plan-1  H19  0.020
 7XV  plan-1  H17  0.020
 7XV  plan-1  H18  0.020
 7XV  plan-2  N3   0.020
 7XV  plan-2  C4   0.020
 7XV  plan-2  N2   0.020
 7XV  plan-2  C7   0.020
 7XV  plan-2  C6   0.020
 7XV  plan-2  C9   0.020
 7XV  plan-2  C8   0.020
 7XV  plan-2  C5   0.020
 7XV  plan-2  N1   0.020
 7XV  plan-2  N4   0.020
 7XV  plan-2  O1   0.020
 7XV  plan-2  H11  0.020
 7XV  plan-2  H10  0.020

