# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 06:11:59 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: 3-[(1~{S})-1-imidazo[1,2-a]pyridin-6-ylethyl]-5-(1-methylpyrazol-4-yl)-[1,2,3]triazolo[4,5-b]pyrazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](n1nnc2ncc(nc12)c3cnn(C)c3)c4ccc5nccn5c4
#
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
 V0L  V0L  3-[(1~{S})-1-imidazo[1,2-a]pyridin-6-ylethyl]-5-(1-methylpyrazol-4-yl)-[1,2,3]triazolo[4,5-b]pyrazine  ligand  41  26  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_V0L
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
 V0L  C1   C  CH1   0  -0.217  -1.5358  -1.3647  -1.9210
 V0L  C8   C  CR6   0  -0.015  -2.2277  -0.4429  -0.9487
 V0L  C9   C  CR16  0  -0.183  -3.0985  -0.9569   0.0538
 V0L  C10  C  CR16  0  -0.377  -3.7024  -0.1237   0.9441
 V0L  C11  C  CR56  0   0.521  -3.4589   1.2643   0.8672
 V0L  N1   N  N     0  -0.511  -2.6039   1.7246  -0.1203
 V0L  C13  C  CR16  0   0.021  -1.9931   0.8916  -1.0091
 V0L  C14  C  CR15  0  -0.121  -2.5288   3.0850   0.0194
 V0L  C15  C  CR15  0  -0.202  -3.3413   3.3774   1.0816
 V0L  N2   N  N     0  -0.477  -3.9120   2.2621   1.6011
 V0L  C17  C  CH3   0  -0.663  -2.4980  -2.2055  -2.7434
 V0L  N3   N  NR5   0  -0.389  -0.5889  -2.1987  -1.1842
 V0L  C19  C  CR56  0   0.503   0.5635  -1.8059  -0.6060
 V0L  C20  C  CR56  0   0.259   1.0229  -2.9472   0.0393
 V0L  N5   N  N     0  -0.301   0.1346  -3.9508  -0.1737
 V0L  N4   N  N     0  -0.052  -0.8142  -3.4800  -0.8952
 V0L  N23  N  N     0  -0.357   2.1607  -2.9548   0.7327
 V0L  N24  N  N     0  -0.406   1.1716  -0.6319  -0.6106
 V0L  C25  C  CR6   0   0.194   2.2996  -0.6267   0.0833
 V0L  C26  C  CR16  0  -0.125   2.7796  -1.8011   0.7476
 V0L  C27  C  CR5   0  -0.174   3.0361   0.6169   0.1564
 V0L  C28  C  CR15  0  -0.048   2.6783   1.8518  -0.4239
 V0L  N8   N  N     0  -0.268   3.5673   2.7818  -0.1546
 V0L  N9   N  NR5   0  -0.268   4.4978   2.1821   0.5887
 V0L  C31  C  CR15  0   0.033   4.2299   0.8911   0.8042
 V0L  C32  C  CH3   0  -0.507   5.6362   2.9330   1.0635
 V0L  H1   H  HCH1  0   0.302  -0.9322  -0.7639  -2.6048
 V0L  H2   H  HCR6  0   0.272  -3.2797  -2.0225   0.1126
 V0L  H3   H  HCR6  0   0.281  -4.3640  -0.4960   1.7136
 V0L  H4   H  HCR6  0   0.308  -1.3365   1.3518  -1.7337
 V0L  H5   H  HCR5  0   0.301  -1.9250   3.6988  -0.6266
 V0L  H6   H  HCR5  0   0.259  -3.5347   4.3562   1.4937
 V0L  H7   H  HCH3  0   0.248  -3.1479  -2.8207  -2.1247
 V0L  H8   H  HCH3  0   0.260  -3.1224  -1.5319  -3.3271
 V0L  H9   H  HCH3  0   0.259  -1.9599  -2.8544  -3.4329
 V0L  H10  H  HCR6  0   0.277   3.7087  -1.7528   1.3026
 V0L  H11  H  HCR5  0   0.264   1.8071   2.0768  -1.0195
 V0L  H12  H  HCR5  0   0.301   4.8884   0.2713   1.3907
 V0L  H13  H  HCH3  0   0.266   5.3059   3.7581   1.6907
 V0L  H14  H  HCH3  0   0.263   6.2738   2.2762   1.6472
 V0L  H15  H  HCH3  0   0.266   6.2039   3.3255   0.2226

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
 V0L  C14  N1   aromatic  1.370  0.020  1.370
 V0L  C14  C15  aromatic  1.369  0.020  1.369
 V0L  C13  N1   aromatic  1.363  0.020  1.363
 V0L  C13  C8   aromatic  1.356  0.020  1.356
 V0L  C17  C1   single    1.520  0.020  1.520
 V0L  C1   C8   single    1.508  0.020  1.508
 V0L  C1   N3   single    1.461  0.020  1.461
 V0L  N1   C11  aromatic  1.385  0.020  1.385
 V0L  C8   C9   aromatic  1.424  0.020  1.424
 V0L  C15  N2   aromatic  1.356  0.020  1.356
 V0L  N3   N4   aromatic  1.333  0.020  1.333
 V0L  N3   C19  aromatic  1.348  0.020  1.348
 V0L  N4   N5   aromatic  1.282  0.020  1.282
 V0L  C19  N24  aromatic  1.322  0.020  1.322
 V0L  C19  C20  aromatic  1.389  0.020  1.389
 V0L  N5   C20  aromatic  1.357  0.020  1.357
 V0L  N24  C25  aromatic  1.324  0.020  1.324
 V0L  C11  N2   aromatic  1.319  0.020  1.319
 V0L  C11  C10  aromatic  1.411  0.020  1.411
 V0L  C20  N23  aromatic  1.332  0.020  1.332
 V0L  C31  N9   aromatic  1.336  0.020  1.336
 V0L  C31  C27  aromatic  1.386  0.020  1.386
 V0L  C9   C10  aromatic  1.361  0.020  1.361
 V0L  C32  N9   single    1.444  0.020  1.444
 V0L  C25  C27  single    1.447  0.020  1.447
 V0L  C25  C26  aromatic  1.432  0.020  1.432
 V0L  N9   N8   aromatic  1.333  0.020  1.333
 V0L  N23  C26  aromatic  1.309  0.020  1.309
 V0L  C27  C28  aromatic  1.411  0.020  1.411
 V0L  N8   C28  aromatic  1.314  0.020  1.314
 V0L  C1   H1   single    0.970  0.020  1.090
 V0L  C9   H2   single    0.930  0.020  1.080
 V0L  C10  H3   single    0.930  0.020  1.080
 V0L  C13  H4   single    0.930  0.020  1.080
 V0L  C14  H5   single    0.930  0.020  1.080
 V0L  C15  H6   single    0.930  0.020  1.080
 V0L  C17  H7   single    0.970  0.020  1.090
 V0L  C17  H8   single    0.970  0.020  1.090
 V0L  C17  H9   single    0.970  0.020  1.090
 V0L  C26  H10  single    0.930  0.020  1.080
 V0L  C28  H11  single    0.930  0.020  1.080
 V0L  C31  H12  single    0.930  0.020  1.080
 V0L  C32  H13  single    0.970  0.020  1.090
 V0L  C32  H14  single    0.970  0.020  1.090
 V0L  C32  H15  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
 V0L  H1   C1   N3   105.76  3.000
 V0L  H1   C1   C17  108.39  3.000
 V0L  N3   C1   C17  111.56  3.000
 V0L  H1   C1   C8   108.72  3.000
 V0L  N3   C1   C8   108.73  3.000
 V0L  C17  C1   C8   113.37  3.000
 V0L  C13  C8   C9   119.50  3.000
 V0L  C9   C8   C1   120.92  3.000
 V0L  C13  C8   C1   119.56  3.000
 V0L  H2   C9   C10  119.53  3.000
 V0L  H2   C9   C8   119.74  3.000
 V0L  C10  C9   C8   120.73  3.000
 V0L  H3   C10  C11  118.90  3.000
 V0L  H3   C10  C9   121.77  3.000
 V0L  C11  C10  C9   119.34  3.000
 V0L  N2   C11  N1   110.94  3.000
 V0L  N2   C11  C10  130.88  3.000
 V0L  N1   C11  C10  118.18  3.000
 V0L  C14  N1   C13  130.47  3.000
 V0L  C13  N1   C11  122.59  3.000
 V0L  C14  N1   C11  106.93  3.000
 V0L  H4   C13  N1   116.70  3.000
 V0L  H4   C13  C8   123.64  3.000
 V0L  N1   C13  C8   119.66  3.000
 V0L  H5   C14  C15  132.60  3.000
 V0L  H5   C14  N1   122.40  3.000
 V0L  C15  C14  N1   104.99  3.000
 V0L  H6   C15  N2   121.60  3.000
 V0L  H6   C15  C14  126.60  3.000
 V0L  N2   C15  C14  111.80  3.000
 V0L  C15  N2   C11  105.33  3.000
 V0L  H9   C17  H8   108.23  3.000
 V0L  H9   C17  H7   108.55  3.000
 V0L  H8   C17  H7   108.20  3.000
 V0L  H9   C17  C1   111.06  3.000
 V0L  H8   C17  C1   108.13  3.000
 V0L  H7   C17  C1   112.54  3.000
 V0L  N4   N3   C19  109.37  3.000
 V0L  C19  N3   C1   127.16  3.000
 V0L  N4   N3   C1   123.27  3.000
 V0L  N24  C19  C20  125.38  3.000
 V0L  C20  C19  N3   104.04  3.000
 V0L  N24  C19  N3   130.59  3.000
 V0L  N23  C20  N5   129.52  3.000
 V0L  N23  C20  C19  121.92  3.000
 V0L  N5   C20  C19  108.55  3.000
 V0L  N4   N5   C20  107.54  3.000
 V0L  N5   N4   N3   110.49  3.000
 V0L  C26  N23  C20  113.87  3.000
 V0L  C25  N24  C19  113.17  3.000
 V0L  C27  C25  C26  120.71  3.000
 V0L  C26  C25  N24  121.69  3.000
 V0L  C27  C25  N24  117.61  3.000
 V0L  H10  C26  C25  119.24  3.000
 V0L  H10  C26  N23  116.78  3.000
 V0L  C25  C26  N23  123.98  3.000
 V0L  C31  C27  C28  103.75  3.000
 V0L  C28  C27  C25  127.04  3.000
 V0L  C31  C27  C25  129.21  3.000
 V0L  H11  C28  N8   120.78  3.000
 V0L  H11  C28  C27  127.91  3.000
 V0L  N8   C28  C27  111.31  3.000
 V0L  N9   N8   C28  105.55  3.000
 V0L  C32  N9   C31  127.41  3.000
 V0L  C32  N9   N8   119.97  3.000
 V0L  C31  N9   N8   112.61  3.000
 V0L  H12  C31  N9   121.40  3.000
 V0L  H12  C31  C27  131.83  3.000
 V0L  N9   C31  C27  106.78  3.000
 V0L  H15  C32  H14  109.11  3.000
 V0L  H15  C32  H13  109.30  3.000
 V0L  H14  C32  H13  109.10  3.000
 V0L  H15  C32  N9   110.18  3.000
 V0L  H14  C32  N9   108.98  3.000
 V0L  H13  C32  N9   110.15  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
 V0L  CONST_01  C14  N1   C13  C8   180.00   0.0  0
 V0L  CONST_02  C11  N1   C13  C8     0.00   0.0  0
 V0L  CONST_03  C11  C10  C9   C8     0.00   0.0  0
 V0L  CONST_04  N1   C13  C8   C9     0.00   0.0  0
 V0L  CONST_05  N1   C11  C10  C9     0.00   0.0  0
 V0L  CONST_06  N2   C11  C10  C9   180.00   0.0  0
 V0L  CONST_07  C14  N1   C11  C10  180.00   0.0  0
 V0L  CONST_08  C13  N1   C11  C10    0.00   0.0  0
 V0L  CONST_09  C15  N2   C11  C10  180.00   0.0  0
 V0L  CONST_10  C13  C8   C9   C10    0.00   0.0  0
 V0L  CONST_11  C15  C14  N1   C11    0.00   0.0  0
 V0L  CONST_12  C14  C15  N2   C11    0.00   0.0  0
 V0L  CONST_13  N2   C15  C14  N1     0.00   0.0  0
 V0L  CONST_14  C15  N2   C11  N1     0.00   0.0  0
 V0L  CONST_15  C15  C14  N1   C13  180.00   0.0  0
 V0L  CONST_16  N2   C11  N1   C13  180.00   0.0  0
 V0L  CONST_17  N2   C11  N1   C14    0.00   0.0  0
 V0L  CONST_18  C20  N5   N4   N3     0.00   0.0  0
 V0L  CONST_19  C25  N24  C19  N3   180.00   0.0  0
 V0L  CONST_20  N5   C20  C19  N3     0.00   0.0  0
 V0L  CONST_21  N23  C20  C19  N3   180.00   0.0  0
 V0L  CONST_22  N5   N4   N3   C19    0.00   0.0  0
 V0L  CONST_23  C27  C25  N24  C19  180.00   0.0  0
 V0L  CONST_24  C26  C25  N24  C19    0.00   0.0  0
 V0L  CONST_25  N4   N5   C20  C19    0.00   0.0  0
 V0L  CONST_26  C26  N23  C20  C19    0.00   0.0  0
 V0L  CONST_27  N4   N3   C19  C20    0.00   0.0  0
 V0L  CONST_28  C25  N24  C19  C20    0.00   0.0  0
 V0L  CONST_29  C25  C26  N23  C20    0.00   0.0  0
 V0L  CONST_30  N24  C19  C20  N5   180.00   0.0  0
 V0L  CONST_31  C26  N23  C20  N5   180.00   0.0  0
 V0L  CONST_32  N24  C19  N3   N4   180.00   0.0  0
 V0L  CONST_33  N23  C20  N5   N4   180.00   0.0  0
 V0L  CONST_34  N24  C19  C20  N23    0.00   0.0  0
 V0L  CONST_35  N24  C25  C26  N23    0.00   0.0  0
 V0L  CONST_36  C27  C25  C26  N23  180.00   0.0  0
 V0L  CONST_37  C31  C27  C25  N24  180.00   0.0  0
 V0L  CONST_38  C28  C27  C25  N24    0.00   0.0  0
 V0L  CONST_39  N9   C31  C27  C25  180.00   0.0  0
 V0L  CONST_40  N8   C28  C27  C25  180.00   0.0  0
 V0L  CONST_41  C31  C27  C25  C26    0.00   0.0  0
 V0L  CONST_42  C28  C27  C25  C26  180.00   0.0  0
 V0L  CONST_43  N8   N9   C31  C27    0.00   0.0  0
 V0L  CONST_44  N9   N8   C28  C27    0.00   0.0  0
 V0L  CONST_45  N9   C31  C27  C28    0.00   0.0  0
 V0L  CONST_46  C31  N9   N8   C28    0.00   0.0  0
 V0L  CONST_47  C31  C27  C28  N8     0.00   0.0  0
 V0L  CONST_48  N1   C13  C8   C1   180.00   0.0  0
 V0L  CONST_49  C10  C9   C8   C1   180.00   0.0  0
 V0L  CONST_50  N5   N4   N3   C1   180.00   0.0  0
 V0L  CONST_51  N24  C19  N3   C1     0.00   0.0  0
 V0L  CONST_52  C20  C19  N3   C1   180.00   0.0  0
 V0L  CONST_53  C32  N9   C31  C27  180.00   0.0  0
 V0L  CONST_54  C32  N9   N8   C28  180.00   0.0  0
 V0L  CONST_55  H3   C10  C9   C8   180.00   0.0  0
 V0L  CONST_56  H4   C13  C8   C9   180.00   0.0  0
 V0L  CONST_57  H5   C14  N1   C11  180.00   0.0  0
 V0L  CONST_58  H6   C15  N2   C11  180.00   0.0  0
 V0L  CONST_59  H2   C9   C10  C11  180.00   0.0  0
 V0L  CONST_60  H10  C26  N23  C20  180.00   0.0  0
 V0L  CONST_61  H12  C31  C27  C25    0.00   0.0  0
 V0L  CONST_62  H11  C28  C27  C25    0.00   0.0  0
 V0L  Var_01    H13  C32  N9   N8    60.23  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 V0L  chir_01  C1  C17  C8  N3  negativ

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
 V0L  plan-1  C25  0.020
 V0L  plan-1  C27  0.020
 V0L  plan-1  C28  0.020
 V0L  plan-1  N8   0.020
 V0L  plan-1  N9   0.020
 V0L  plan-1  C31  0.020
 V0L  plan-1  C32  0.020
 V0L  plan-1  H11  0.020
 V0L  plan-1  H12  0.020
 V0L  plan-2  C1   0.020
 V0L  plan-2  C8   0.020
 V0L  plan-2  C9   0.020
 V0L  plan-2  C10  0.020
 V0L  plan-2  C11  0.020
 V0L  plan-2  N1   0.020
 V0L  plan-2  C13  0.020
 V0L  plan-2  C14  0.020
 V0L  plan-2  C15  0.020
 V0L  plan-2  N2   0.020
 V0L  plan-2  H2   0.020
 V0L  plan-2  H3   0.020
 V0L  plan-2  H4   0.020
 V0L  plan-2  H5   0.020
 V0L  plan-2  H6   0.020
 V0L  plan-3  C1   0.020
 V0L  plan-3  N3   0.020
 V0L  plan-3  C19  0.020
 V0L  plan-3  C20  0.020
 V0L  plan-3  N5   0.020
 V0L  plan-3  N4   0.020
 V0L  plan-3  N23  0.020
 V0L  plan-3  N24  0.020
 V0L  plan-3  C25  0.020
 V0L  plan-3  C26  0.020
 V0L  plan-3  C27  0.020
 V0L  plan-3  H10  0.020

