# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 17:18:12 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: 3-[8-({4-[ethyl(2-hydroxyethyl)amino]phenyl}amino)imidazo[1,2-a]pyrazin-5-yl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CCO)c1ccc(Nc2ncc(n3ccnc23)c4cccc(O)c4)cc1
#
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
 0VE  0VE  3-[8-({4-[ethyl(2-hydroxyethyl)amino]phenyl}amino)imidazo[1,2-a]pyrazin-5-yl]phenol  ligand  52  29  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0VE
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
 0VE  N1   N  N     0  -0.524  -3.0903   1.2362   0.1911
 0VE  C2   C  CR56  0   0.387  -1.8328   1.7296   0.3999
 0VE  C3   C  CR6   0   0.473  -0.7153   0.8456   0.2440
 0VE  C4   C  CR6   0   0.258  -3.2894  -0.0872  -0.1731
 0VE  N5   N  N     0  -0.465  -0.8970  -0.4062  -0.0855
 0VE  C6   C  CR16  0  -0.166  -2.1657  -0.8413  -0.2885
 0VE  N7   N  N     0  -0.468  -1.8524   2.9935   0.7635
 0VE  C8   C  CR6   0   0.071  -4.6463  -0.5879  -0.4286
 0VE  N9   N  NH1   0  -0.770   0.4974   1.3924   0.4634
 0VE  C10  C  CR15  0  -0.119  -3.9562   2.2598   0.4514
 0VE  C11  C  CR15  0  -0.199  -3.1638   3.3262   0.7962
 0VE  C12  C  CR6   0   0.394   4.4719  -0.1083   0.2934
 0VE  C13  C  CR16  0  -0.382  -5.0601  -1.7663   0.1847
 0VE  N14  N  NT    0  -0.502   5.7670  -0.5587   0.2333
 0VE  C15  C  CR6   0   0.328   1.7769   0.8326   0.3941
 0VE  C16  C  CR16  0  -0.348   3.3758  -0.9375   0.0009
 0VE  C17  C  CR16  0  -0.346   4.1597   1.2192   0.6463
 0VE  C18  C  CR6   0   0.375  -6.3254  -2.2889  -0.0736
 0VE  C19  C  CR16  0  -0.302   2.0655  -0.4865   0.0515
 0VE  C20  C  CR16  0  -0.348   2.8549   1.6682   0.6900
 0VE  O21  O  OH1   0  -0.631  -6.6642  -3.4304   0.5546
 0VE  C22  C  CR16  0  -0.326  -5.5100   0.0779  -1.3016
 0VE  O23  O  OH1   0  -0.667   7.1157  -1.5689  -2.1477
 0VE  C24  C  CR16  0  -0.230  -6.7690  -0.4448  -1.5464
 0VE  C25  C  CH2   0  -0.364   6.0652  -1.9456  -0.0408
 0VE  C26  C  CH2   0  -0.334   6.8833   0.3152   0.5305
 0VE  C27  C  CR16  0  -0.386  -7.1862  -1.6216  -0.9404
 0VE  C28  C  CH2   0  -0.146   6.0847  -2.2955  -1.5188
 0VE  C29  C  CH3   0  -0.660   7.1705   0.4555   2.0206
 0VE  H1   H  HCR6  0   0.267  -2.2666  -1.8773  -0.5862
 0VE  H2   H  HNH1  0   0.414   0.4718   2.3700   0.7153
 0VE  H3   H  HCR5  0   0.310  -5.0246   2.1573   0.3824
 0VE  H4   H  HCR5  0   0.265  -3.4947   4.3168   1.0671
 0VE  H5   H  HCR6  0   0.266  -4.4061  -2.2768   0.8810
 0VE  H6   H  HCR6  0   0.257   3.5225  -1.9692  -0.2851
 0VE  H7   H  HCR6  0   0.262   4.9365   1.9257   0.9023
 0VE  H8   H  HCR6  0   0.278   1.2706  -1.1755  -0.1842
 0VE  H9   H  HCR6  0   0.263   2.6752   2.7015   0.9660
 0VE  H10  H  HOH1  0   0.476  -7.5685  -3.6807   0.3347
 0VE  H11  H  HCR6  0   0.266  -5.1959   0.9824  -1.8057
 0VE  H12  H  HOH1  0   0.455   7.0603  -1.7268  -3.0942
 0VE  H13  H  HCR6  0   0.266  -7.4373   0.0650  -2.2277
 0VE  H14  H  HCH2  0   0.259   7.0386  -2.1786   0.3962
 0VE  H15  H  HCH2  0   0.247   5.3550  -2.6058   0.4642
 0VE  H16  H  HCH2  0   0.256   7.7620  -0.0854   0.0270
 0VE  H17  H  HCH2  0   0.237   6.7181   1.2970   0.0809
 0VE  H18  H  HCR6  0   0.275  -8.1759  -2.0151  -1.1419
 0VE  H19  H  HCH2  0   0.199   5.1076  -2.0691  -1.9631
 0VE  H20  H  HCH2  0   0.198   6.2339  -3.3796  -1.6111
 0VE  H21  H  HCH3  0   0.228   8.0168   1.1242   2.1842
 0VE  H22  H  HCH3  0   0.226   6.3156   0.8607   2.5628
 0VE  H23  H  HCH3  0   0.226   7.4187  -0.5112   2.4618

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
 0VE  C24  C22  aromatic  1.385  0.020  1.385
 0VE  C24  C27  aromatic  1.388  0.020  1.388
 0VE  C22  C8   aromatic  1.397  0.020  1.397
 0VE  C27  C18  aromatic  1.392  0.020  1.392
 0VE  C29  C26  single    1.524  0.020  1.524
 0VE  C8   C4   single    1.469  0.020  1.469
 0VE  C8   C13  aromatic  1.391  0.020  1.391
 0VE  C18  C13  aromatic  1.393  0.020  1.393
 0VE  C18  O21  single    1.346  0.020  1.346
 0VE  C6   C4   aromatic  1.358  0.020  1.358
 0VE  C6   N5   aromatic  1.357  0.020  1.357
 0VE  C26  N14  single    1.448  0.020  1.448
 0VE  C4   N1   aromatic  1.387  0.020  1.387
 0VE  N5   C3   aromatic  1.307  0.020  1.307
 0VE  C16  C19  aromatic  1.387  0.020  1.387
 0VE  C16  C12  aromatic  1.405  0.020  1.405
 0VE  C19  C15  aromatic  1.393  0.020  1.393
 0VE  N14  C12  single    1.373  0.020  1.373
 0VE  N14  C25  single    1.445  0.020  1.445
 0VE  N1   C10  aromatic  1.366  0.020  1.366
 0VE  N1   C2   aromatic  1.367  0.020  1.367
 0VE  C12  C17  aromatic  1.409  0.020  1.409
 0VE  C3   C2   aromatic  1.433  0.020  1.433
 0VE  C3   N9   single    1.348  0.020  1.348
 0VE  C10  C11  aromatic  1.373  0.020  1.373
 0VE  C2   N7   aromatic  1.315  0.020  1.315
 0VE  C15  N9   single    1.398  0.020  1.398
 0VE  C15  C20  aromatic  1.396  0.020  1.396
 0VE  C28  C25  single    1.519  0.020  1.519
 0VE  C28  O23  single    1.409  0.020  1.409
 0VE  C17  C20  aromatic  1.381  0.020  1.381
 0VE  C11  N7   aromatic  1.353  0.020  1.353
 0VE  C6   H1   single    0.930  0.020  1.080
 0VE  N9   H2   single    0.860  0.020  1.020
 0VE  C10  H3   single    0.930  0.020  1.080
 0VE  C11  H4   single    0.930  0.020  1.080
 0VE  C13  H5   single    0.930  0.020  1.080
 0VE  C16  H6   single    0.930  0.020  1.080
 0VE  C17  H7   single    0.930  0.020  1.080
 0VE  C19  H8   single    0.930  0.020  1.080
 0VE  C20  H9   single    0.930  0.020  1.080
 0VE  O21  H10  single    0.850  0.020  0.980
 0VE  C22  H11  single    0.930  0.020  1.080
 0VE  O23  H12  single    0.850  0.020  0.980
 0VE  C24  H13  single    0.930  0.020  1.080
 0VE  C25  H14  single    0.970  0.020  1.090
 0VE  C25  H15  single    0.970  0.020  1.090
 0VE  C26  H16  single    0.970  0.020  1.090
 0VE  C26  H17  single    0.970  0.020  1.090
 0VE  C27  H18  single    0.930  0.020  1.080
 0VE  C28  H19  single    0.970  0.020  1.090
 0VE  C28  H20  single    0.970  0.020  1.090
 0VE  C29  H21  single    0.970  0.020  1.090
 0VE  C29  H22  single    0.970  0.020  1.090
 0VE  C29  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
 0VE  C10  N1   C4   132.39  3.000
 0VE  C10  N1   C2   106.48  3.000
 0VE  C4   N1   C2   121.10  3.000
 0VE  N7   C2   C3   129.37  3.000
 0VE  N7   C2   N1   112.05  3.000
 0VE  C3   C2   N1   118.56  3.000
 0VE  N9   C3   N5   123.67  3.000
 0VE  N9   C3   C2   115.69  3.000
 0VE  N5   C3   C2   120.65  3.000
 0VE  C8   C4   C6   124.08  3.000
 0VE  C6   C4   N1   115.68  3.000
 0VE  C8   C4   N1   120.24  3.000
 0VE  C6   N5   C3   118.35  3.000
 0VE  H1   C6   N5   115.80  3.000
 0VE  H1   C6   C4   118.53  3.000
 0VE  N5   C6   C4   125.66  3.000
 0VE  C11  N7   C2   104.91  3.000
 0VE  C22  C8   C13  119.69  3.000
 0VE  C13  C8   C4   119.13  3.000
 0VE  C22  C8   C4   121.16  3.000
 0VE  H2   N9   C15  115.03  3.000
 0VE  H2   N9   C3   114.23  3.000
 0VE  C15  N9   C3   130.74  3.000
 0VE  H3   C10  C11  131.58  3.000
 0VE  H3   C10  N1   123.10  3.000
 0VE  C11  C10  N1   105.32  3.000
 0VE  H4   C11  C10  126.82  3.000
 0VE  H4   C11  N7   121.93  3.000
 0VE  C10  C11  N7   111.25  3.000
 0VE  C17  C12  C16  115.81  3.000
 0VE  C17  C12  N14  121.96  3.000
 0VE  C16  C12  N14  122.23  3.000
 0VE  H5   C13  C18  119.40  3.000
 0VE  H5   C13  C8   120.19  3.000
 0VE  C18  C13  C8   120.40  3.000
 0VE  C26  N14  C25  117.32  3.000
 0VE  C25  N14  C12  121.20  3.000
 0VE  C26  N14  C12  121.35  3.000
 0VE  C20  C15  C19  117.33  3.000
 0VE  C20  C15  N9   117.16  3.000
 0VE  C19  C15  N9   125.51  3.000
 0VE  H6   C16  C19  116.65  3.000
 0VE  H6   C16  C12  120.84  3.000
 0VE  C19  C16  C12  122.52  3.000
 0VE  H7   C17  C20  117.33  3.000
 0VE  H7   C17  C12  121.08  3.000
 0VE  C20  C17  C12  121.60  3.000
 0VE  C27  C18  O21  122.78  3.000
 0VE  O21  C18  C13  117.39  3.000
 0VE  C27  C18  C13  119.82  3.000
 0VE  H8   C19  C16  118.74  3.000
 0VE  H8   C19  C15  120.41  3.000
 0VE  C16  C19  C15  120.84  3.000
 0VE  H9   C20  C17  118.34  3.000
 0VE  H9   C20  C15  119.76  3.000
 0VE  C17  C20  C15  121.90  3.000
 0VE  H10  O21  C18  110.48  3.000
 0VE  H11  C22  C24  119.81  3.000
 0VE  H11  C22  C8   120.66  3.000
 0VE  C24  C22  C8   119.51  3.000
 0VE  H12  O23  C28  108.21  3.000
 0VE  H13  C24  C27  119.27  3.000
 0VE  H13  C24  C22  119.66  3.000
 0VE  C27  C24  C22  121.07  3.000
 0VE  H15  C25  H14  105.38  3.000
 0VE  H15  C25  C28  108.58  3.000
 0VE  H14  C25  C28  109.19  3.000
 0VE  H15  C25  N14  110.98  3.000
 0VE  H14  C25  N14  108.23  3.000
 0VE  C28  C25  N14  114.10  3.000
 0VE  H17  C26  H16  105.20  3.000
 0VE  H17  C26  C29  110.38  3.000
 0VE  H16  C26  C29  109.50  3.000
 0VE  H17  C26  N14  109.95  3.000
 0VE  H16  C26  N14  107.76  3.000
 0VE  C29  C26  N14  113.67  3.000
 0VE  H18  C27  C24  120.07  3.000
 0VE  H18  C27  C18  120.42  3.000
 0VE  C24  C27  C18  119.51  3.000
 0VE  H20  C28  H19  106.91  3.000
 0VE  H20  C28  C25  108.11  3.000
 0VE  H19  C28  C25  109.58  3.000
 0VE  H20  C28  O23  111.84  3.000
 0VE  H19  C28  O23  111.38  3.000
 0VE  C25  C28  O23  108.95  3.000
 0VE  H23  C29  H22  107.85  3.000
 0VE  H23  C29  H21  107.81  3.000
 0VE  H22  C29  H21  107.81  3.000
 0VE  H23  C29  C26  110.90  3.000
 0VE  H22  C29  C26  111.88  3.000
 0VE  H21  C29  C26  110.44  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
 0VE  CONST_03  N5   C6   C4   N1      0.00   0.0  0
 0VE  CONST_04  N7   C11  C10  N1      0.00   0.0  0
 0VE  CONST_05  N5   C3   C2   N1      0.00   0.0  0
 0VE  CONST_06  C11  N7   C2   N1      0.00   0.0  0
 0VE  CONST_07  C8   C4   N1   C2    180.00   0.0  0
 0VE  CONST_08  C6   C4   N1   C2      0.00   0.0  0
 0VE  CONST_09  C11  C10  N1   C2      0.00   0.0  0
 0VE  CONST_10  C6   N5   C3   C2      0.00   0.0  0
 0VE  CONST_11  C10  C11  N7   C2      0.00   0.0  0
 0VE  CONST_12  C4   C6   N5   C3      0.00   0.0  0
 0VE  CONST_13  C4   N1   C2   C3      0.00   0.0  0
 0VE  CONST_14  C10  N1   C2   C3    180.00   0.0  0
 0VE  CONST_15  C11  N7   C2   C3    180.00   0.0  0
 0VE  CONST_16  C24  C22  C8   C4    180.00   0.0  0
 0VE  CONST_17  C18  C13  C8   C4    180.00   0.0  0
 0VE  CONST_18  C11  C10  N1   C4    180.00   0.0  0
 0VE  CONST_19  N7   C2   N1   C4    180.00   0.0  0
 0VE  CONST_20  C8   C4   C6   N5    180.00   0.0  0
 0VE  CONST_21  N7   C2   C3   N5    180.00   0.0  0
 0VE  CONST_24  C10  N1   C4   C6    180.00   0.0  0
 0VE  CONST_25  C10  N1   C2   N7      0.00   0.0  0
 0VE  CONST_26  C27  C24  C22  C8      0.00   0.0  0
 0VE  CONST_27  C10  N1   C4   C8      0.00   0.0  0
 0VE  CONST_28  C27  C18  C13  C8      0.00   0.0  0
 0VE  CONST_29  C15  C19  C16  C12     0.00   0.0  0
 0VE  CONST_30  C15  C20  C17  C12     0.00   0.0  0
 0VE  CONST_31  C24  C22  C8   C13     0.00   0.0  0
 0VE  CONST_32  C24  C27  C18  C13     0.00   0.0  0
 0VE  CONST_33  C20  C15  C19  C16     0.00   0.0  0
 0VE  CONST_34  C20  C17  C12  C16     0.00   0.0  0
 0VE  CONST_35  C19  C16  C12  C17     0.00   0.0  0
 0VE  CONST_36  C19  C15  C20  C17     0.00   0.0  0
 0VE  CONST_37  C22  C24  C27  C18     0.00   0.0  0
 0VE  CONST_38  C22  C8   C13  C18     0.00   0.0  0
 0VE  CONST_39  N9   C3   C2   N1    180.00   0.0  0
 0VE  CONST_40  N9   C3   N5   C6    180.00   0.0  0
 0VE  CONST_41  N9   C3   C2   N7      0.00   0.0  0
 0VE  CONST_42  O21  C18  C13  C8    180.00   0.0  0
 0VE  CONST_43  C16  C19  C15  N9    180.00   0.0  0
 0VE  CONST_44  C17  C20  C15  N9    180.00   0.0  0
 0VE  CONST_45  C19  C16  C12  N14   180.00   0.0  0
 0VE  CONST_46  C20  C17  C12  N14   180.00   0.0  0
 0VE  CONST_47  C24  C27  C18  O21   180.00   0.0  0
 0VE  CONST_48  H1   C6   C4   N1    180.00   0.0  0
 0VE  CONST_49  H4   C11  C10  N1    180.00   0.0  0
 0VE  CONST_50  H3   C10  N1   C2    180.00   0.0  0
 0VE  CONST_51  H11  C22  C8   C4      0.00   0.0  0
 0VE  CONST_52  H5   C13  C8   C4      0.00   0.0  0
 0VE  CONST_53  H13  C24  C22  C8    180.00   0.0  0
 0VE  CONST_54  H8   C19  C16  C12   180.00   0.0  0
 0VE  CONST_55  H9   C20  C17  C12   180.00   0.0  0
 0VE  CONST_56  H18  C27  C18  C13   180.00   0.0  0
 0VE  CONST_57  H6   C16  C19  C15   180.00   0.0  0
 0VE  CONST_58  H7   C17  C20  C15   180.00   0.0  0
 0VE  CONST_59  C26  N14  C12  C16   180.00   0.0  0
 0VE  CONST_60  C25  N14  C12  C16     0.00   0.0  0
 0VE  CONST_61  C26  N14  C12  C17     0.00   0.0  0
 0VE  CONST_62  C25  N14  C12  C17   180.00   0.0  0
 0VE  Var_01    C15  N9   C3   C2   -179.61  30.0  2
 0VE  Var_02    C19  C15  N9   C3      0.56  30.0  1
 0VE  Var_03    C29  C26  N14  C12    82.36  30.0  2
 0VE  Var_04    C28  C25  N14  C12    84.03  30.0  3
 0VE  Var_05    O23  C28  C25  N14    63.00  30.0  2
 0VE  Var_06    H21  C29  C26  N14  -179.89  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
 0VE  plan-1  N9   0.020
 0VE  plan-1  C12  0.020
 0VE  plan-1  N14  0.020
 0VE  plan-1  C15  0.020
 0VE  plan-1  C16  0.020
 0VE  plan-1  C17  0.020
 0VE  plan-1  C19  0.020
 0VE  plan-1  C20  0.020
 0VE  plan-1  H6   0.020
 0VE  plan-1  H7   0.020
 0VE  plan-1  H8   0.020
 0VE  plan-1  H9   0.020
 0VE  plan-2  C4   0.020
 0VE  plan-2  C8   0.020
 0VE  plan-2  C13  0.020
 0VE  plan-2  C18  0.020
 0VE  plan-2  O21  0.020
 0VE  plan-2  C22  0.020
 0VE  plan-2  C24  0.020
 0VE  plan-2  C27  0.020
 0VE  plan-2  H5   0.020
 0VE  plan-2  H11  0.020
 0VE  plan-2  H13  0.020
 0VE  plan-2  H18  0.020
 0VE  plan-3  N1   0.020
 0VE  plan-3  C2   0.020
 0VE  plan-3  C3   0.020
 0VE  plan-3  C4   0.020
 0VE  plan-3  N5   0.020
 0VE  plan-3  C6   0.020
 0VE  plan-3  N7   0.020
 0VE  plan-3  C8   0.020
 0VE  plan-3  N9   0.020
 0VE  plan-3  C10  0.020
 0VE  plan-3  C11  0.020
 0VE  plan-3  H1   0.020
 0VE  plan-3  H3   0.020
 0VE  plan-3  H4   0.020
 0VE  plan-4  C12  0.020
 0VE  plan-4  N14  0.020
 0VE  plan-4  C25  0.020
 0VE  plan-4  C26  0.020

