# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 14:14:43 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: N-{6-[(2S)-2-methylpyrrolidin-1-yl]pyridin-2-yl}-6-phenylimidazo[1,2-b]pyridazin-8-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1CCCN1c2cccc(Nc3cc(nn4ccnc34)c5ccccc5)n2
#
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
 0VG  0VG  N-{6-[(2S)-2-methylpyrrolidin-1-yl]pyridin-2-yl}-6-phenylimidazo[1,2-b]pyridazin-8-amine  ligand  50  28  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_0VG
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
 0VG  C1   C  CR56  0   0.472   1.2904  -1.7061   0.2988
 0VG  N2   N  N     0  -0.340   2.6234  -2.0552   0.2962
 0VG  C3   C  CR6   0   0.351   0.9857  -0.3219   0.1744
 0VG  N4   N  N     0  -0.293   3.6723  -1.2390   0.2297
 0VG  C5   C  CR16  0  -0.403   2.0599   0.5332   0.1246
 0VG  C6   C  CR6   0   0.213   3.3839   0.0325   0.1574
 0VG  N7   N  N     0  -0.513  -2.5591   0.1393   0.0063
 0VG  C8   C  CR6   0   0.531  -3.7175  -0.2357  -0.5428
 0VG  N9   N  NR5   0  -0.507  -4.8409   0.3459  -0.0675
 0VG  N10  N  N     0  -0.439   0.5259  -2.7659   0.4603
 0VG  N11  N  NH1   0  -0.753  -0.2974   0.1441   0.1916
 0VG  C12  C  CR6   0   0.452  -1.4249  -0.3845  -0.4327
 0VG  C13  C  CR15  0  -0.102   2.6872  -3.4054   0.4539
 0VG  C14  C  CR15  0  -0.204   1.3806  -3.8117   0.5516
 0VG  C15  C  CR6   0   0.066   4.5375   0.9522   0.0722
 0VG  C16  C  CR15  0  -0.064  -4.8542   1.2753   1.0600
 0VG  C17  C  CH2   0  -0.269  -6.1701  -0.0128  -0.5300
 0VG  C18  C  CR16  0  -0.428  -3.7609  -1.2022  -1.5694
 0VG  C19  C  CR16  0  -0.384  -1.3540  -1.3118  -1.4662
 0VG  C20  C  CR16  0  -0.156  -2.5623  -1.7194  -2.0153
 0VG  C21  C  CH2   0  -0.483  -7.0854   0.9369   0.2340
 0VG  C22  C  CH2   0  -0.466  -6.3112   1.2012   1.5217
 0VG  C23  C  CR16  0  -0.280   5.7260   0.5370  -0.5298
 0VG  C24  C  CR16  0  -0.306   4.4625   2.2407   0.5998
 0VG  C25  C  CH3   0  -0.661  -4.4297   2.6830   0.6588
 0VG  C26  C  CR16  0  -0.241   6.8117   1.3951  -0.6068
 0VG  C27  C  CR16  0  -0.240   5.5523   3.0962   0.5269
 0VG  C28  C  CR16  0  -0.258   6.7290   2.6776  -0.0786
 0VG  H1   H  HCR6  0   0.286   1.8930   1.5956   0.0135
 0VG  H2   H  HNH1  0   0.404  -0.4135   1.0981   0.5012
 0VG  H3   H  HCR5  0   0.300   3.6241  -3.9334   0.4929
 0VG  H4   H  HCR5  0   0.262   1.0259  -4.8216   0.6886
 0VG  H5   H  HCR5  0   0.240  -4.1792   0.9137   1.8391
 0VG  H6   H  HCH2  0   0.240  -6.2659   0.1045  -1.6124
 0VG  H7   H  HCH2  0   0.228  -6.3990  -1.0585  -0.2927
 0VG  H8   H  HCR6  0   0.265  -4.6946  -1.5255  -2.0054
 0VG  H9   H  HCR6  0   0.263  -0.4150  -1.6900  -1.8385
 0VG  H10  H  HCR6  0   0.262  -2.5626  -2.4463  -2.8176
 0VG  H11  H  HCH2  0   0.238  -7.2277   1.8629  -0.3265
 0VG  H12  H  HCH2  0   0.251  -8.0700   0.5046   0.4074
 0VG  H13  H  HCH2  0   0.240  -6.4408   0.3667   2.2149
 0VG  H14  H  HCH2  0   0.244  -6.6293   2.1093   2.0345
 0VG  H15  H  HCR6  0   0.257   5.7958  -0.4571  -0.9511
 0VG  H16  H  HCR6  0   0.260   3.5588   2.5802   1.0901
 0VG  H17  H  HCH3  0   0.219  -5.0870   3.0940  -0.1094
 0VG  H18  H  HCH3  0   0.224  -4.4643   3.3474   1.5233
 0VG  H19  H  HCH3  0   0.237  -3.4117   2.6852   0.2721
 0VG  H20  H  HCR6  0   0.261   7.7234   1.0630  -1.0859
 0VG  H21  H  HCR6  0   0.262   5.4816   4.0903   0.9487
 0VG  H22  H  HCR6  0   0.262   7.5770   3.3472  -0.1379

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
 0VG  C28  C26  aromatic  1.389  0.020  1.389
 0VG  C28  C27  aromatic  1.388  0.020  1.388
 0VG  C26  C23  aromatic  1.386  0.020  1.386
 0VG  C27  C24  aromatic  1.387  0.020  1.387
 0VG  C23  C15  aromatic  1.395  0.020  1.395
 0VG  C25  C16  single    1.524  0.020  1.524
 0VG  C21  C22  single    1.526  0.020  1.526
 0VG  C21  C17  single    1.524  0.020  1.524
 0VG  C22  C16  single    1.530  0.020  1.530
 0VG  C24  C15  aromatic  1.394  0.020  1.394
 0VG  C15  C6   single    1.478  0.020  1.478
 0VG  C16  N9   single    1.461  0.020  1.461
 0VG  C17  N9   single    1.452  0.020  1.452
 0VG  N9   C8   single    1.351  0.020  1.351
 0VG  C6   N4   aromatic  1.306  0.020  1.306
 0VG  C6   C5   aromatic  1.416  0.020  1.416
 0VG  N4   N2   aromatic  1.331  0.020  1.331
 0VG  C5   C3   aromatic  1.374  0.020  1.374
 0VG  C8   N7   aromatic  1.336  0.020  1.336
 0VG  C8   C18  aromatic  1.411  0.020  1.411
 0VG  N7   C12  aromatic  1.324  0.020  1.324
 0VG  C18  C20  aromatic  1.380  0.020  1.380
 0VG  N2   C1   aromatic  1.378  0.020  1.378
 0VG  N2   C13  aromatic  1.361  0.020  1.361
 0VG  C3   C1   aromatic  1.423  0.020  1.423
 0VG  C3   N11  single    1.365  0.020  1.365
 0VG  C12  N11  single    1.393  0.020  1.393
 0VG  C12  C19  aromatic  1.390  0.020  1.390
 0VG  C1   N10  aromatic  1.317  0.020  1.317
 0VG  C13  C14  aromatic  1.372  0.020  1.372
 0VG  C20  C19  aromatic  1.388  0.020  1.388
 0VG  N10  C14  aromatic  1.354  0.020  1.354
 0VG  C5   H1   single    0.930  0.020  1.080
 0VG  N11  H2   single    0.860  0.020  1.020
 0VG  C13  H3   single    0.930  0.020  1.080
 0VG  C14  H4   single    0.930  0.020  1.080
 0VG  C16  H5   single    0.970  0.020  1.090
 0VG  C17  H6   single    0.970  0.020  1.090
 0VG  C17  H7   single    0.970  0.020  1.090
 0VG  C18  H8   single    0.930  0.020  1.080
 0VG  C19  H9   single    0.930  0.020  1.080
 0VG  C20  H10  single    0.930  0.020  1.080
 0VG  C21  H11  single    0.970  0.020  1.090
 0VG  C21  H12  single    0.970  0.020  1.090
 0VG  C22  H13  single    0.970  0.020  1.090
 0VG  C22  H14  single    0.970  0.020  1.090
 0VG  C23  H15  single    0.930  0.020  1.080
 0VG  C24  H16  single    0.930  0.020  1.080
 0VG  C25  H17  single    0.970  0.020  1.090
 0VG  C25  H18  single    0.970  0.020  1.090
 0VG  C25  H19  single    0.970  0.020  1.090
 0VG  C26  H20  single    0.930  0.020  1.080
 0VG  C27  H21  single    0.930  0.020  1.080
 0VG  C28  H22  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
 0VG  N10  C1   C3   132.02  3.000
 0VG  N10  C1   N2   110.98  3.000
 0VG  C3   C1   N2   116.97  3.000
 0VG  C13  N2   N4   125.27  3.000
 0VG  C13  N2   C1   107.25  3.000
 0VG  N4   N2   C1   127.39  3.000
 0VG  N11  C3   C5   121.52  3.000
 0VG  N11  C3   C1   122.16  3.000
 0VG  C5   C3   C1   116.18  3.000
 0VG  C6   N4   N2   115.21  3.000
 0VG  H1   C5   C6   119.62  3.000
 0VG  H1   C5   C3   119.65  3.000
 0VG  C6   C5   C3   120.68  3.000
 0VG  C15  C6   C5   120.57  3.000
 0VG  C5   C6   N4   123.52  3.000
 0VG  C15  C6   N4   115.90  3.000
 0VG  C12  N7   C8   119.70  3.000
 0VG  C18  C8   N9   121.69  3.000
 0VG  C18  C8   N7   121.21  3.000
 0VG  N9   C8   N7   117.10  3.000
 0VG  C17  N9   C16  113.23  3.000
 0VG  C17  N9   C8   122.85  3.000
 0VG  C16  N9   C8   123.56  3.000
 0VG  C14  N10  C1   105.28  3.000
 0VG  H2   N11  C12  113.77  3.000
 0VG  H2   N11  C3   115.75  3.000
 0VG  C12  N11  C3   128.72  3.000
 0VG  C19  C12  N11  123.03  3.000
 0VG  C19  C12  N7   123.64  3.000
 0VG  N11  C12  N7   113.24  3.000
 0VG  H3   C13  C14  132.94  3.000
 0VG  H3   C13  N2   122.13  3.000
 0VG  C14  C13  N2   104.92  3.000
 0VG  H4   C14  C13  126.82  3.000
 0VG  H4   C14  N10  121.61  3.000
 0VG  C13  C14  N10  111.58  3.000
 0VG  C24  C15  C23  118.94  3.000
 0VG  C24  C15  C6   120.75  3.000
 0VG  C23  C15  C6   120.31  3.000
 0VG  H5   C16  C25  108.74  3.000
 0VG  H5   C16  C22  110.93  3.000
 0VG  C25  C16  C22  112.91  3.000
 0VG  H5   C16  N9   109.52  3.000
 0VG  C22  C16  N9   102.17  3.000
 0VG  C25  C16  N9   112.45  3.000
 0VG  H7   C17  H6   107.37  3.000
 0VG  H7   C17  C21  111.12  3.000
 0VG  H6   C17  C21  112.14  3.000
 0VG  H7   C17  N9   110.95  3.000
 0VG  H6   C17  N9   111.66  3.000
 0VG  C21  C17  N9   103.65  3.000
 0VG  H8   C18  C20  120.56  3.000
 0VG  H8   C18  C8   121.70  3.000
 0VG  C20  C18  C8   117.74  3.000
 0VG  H9   C19  C20  121.21  3.000
 0VG  H9   C19  C12  122.33  3.000
 0VG  C20  C19  C12  116.45  3.000
 0VG  H10  C20  C19  119.37  3.000
 0VG  H10  C20  C18  119.41  3.000
 0VG  C19  C20  C18  121.21  3.000
 0VG  H12  C21  H11  107.49  3.000
 0VG  H12  C21  C22  113.15  3.000
 0VG  H11  C21  C22  110.64  3.000
 0VG  H12  C21  C17  112.04  3.000
 0VG  H11  C21  C17  110.45  3.000
 0VG  C22  C21  C17  103.08  3.000
 0VG  H14  C22  H13  107.65  3.000
 0VG  H14  C22  C21  113.15  3.000
 0VG  H13  C22  C21  110.05  3.000
 0VG  H14  C22  C16  112.30  3.000
 0VG  H13  C22  C16  109.96  3.000
 0VG  C21  C22  C16  103.70  3.000
 0VG  H15  C23  C26  119.78  3.000
 0VG  H15  C23  C15  119.76  3.000
 0VG  C26  C23  C15  120.46  3.000
 0VG  H16  C24  C27  119.08  3.000
 0VG  H16  C24  C15  120.40  3.000
 0VG  C27  C24  C15  120.51  3.000
 0VG  H19  C25  H18  108.05  3.000
 0VG  H19  C25  H17  108.21  3.000
 0VG  H18  C25  H17  108.02  3.000
 0VG  H19  C25  C16  110.83  3.000
 0VG  H18  C25  C16  110.19  3.000
 0VG  H17  C25  C16  111.43  3.000
 0VG  H20  C26  C28  120.11  3.000
 0VG  H20  C26  C23  119.64  3.000
 0VG  C28  C26  C23  120.25  3.000
 0VG  H21  C27  C28  120.16  3.000
 0VG  H21  C27  C24  119.65  3.000
 0VG  C28  C27  C24  120.19  3.000
 0VG  H22  C28  C27  120.11  3.000
 0VG  H22  C28  C26  120.24  3.000
 0VG  C27  C28  C26  119.65  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
 0VG  CONST_01  C6   N4   N2   C1      0.00   0.0  0
 0VG  CONST_02  C14  C13  N2   C1      0.00   0.0  0
 0VG  CONST_03  C6   C5   C3   C1      0.00   0.0  0
 0VG  CONST_04  C13  C14  N10  C1      0.00   0.0  0
 0VG  CONST_05  C15  C6   N4   N2    180.00   0.0  0
 0VG  CONST_06  C5   C6   N4   N2      0.00   0.0  0
 0VG  CONST_07  C5   C3   C1   N2      0.00   0.0  0
 0VG  CONST_08  C14  N10  C1   N2      0.00   0.0  0
 0VG  CONST_09  N10  C14  C13  N2      0.00   0.0  0
 0VG  CONST_10  C15  C6   C5   C3    180.00   0.0  0
 0VG  CONST_11  N4   C6   C5   C3      0.00   0.0  0
 0VG  CONST_12  N4   N2   C1   C3      0.00   0.0  0
 0VG  CONST_13  C13  N2   C1   C3    180.00   0.0  0
 0VG  CONST_14  C14  N10  C1   C3    180.00   0.0  0
 0VG  CONST_17  N10  C1   N2   N4    180.00   0.0  0
 0VG  CONST_18  C14  C13  N2   N4    180.00   0.0  0
 0VG  CONST_21  N10  C1   C3   C5    180.00   0.0  0
 0VG  CONST_22  C26  C23  C15  C6    180.00   0.0  0
 0VG  CONST_23  C27  C24  C15  C6    180.00   0.0  0
 0VG  CONST_24  C13  N2   N4   C6    180.00   0.0  0
 0VG  CONST_25  C20  C18  C8   N7      0.00   0.0  0
 0VG  CONST_26  C20  C19  C12  N7      0.00   0.0  0
 0VG  CONST_27  C19  C12  N7   C8      0.00   0.0  0
 0VG  CONST_28  C19  C20  C18  C8      0.00   0.0  0
 0VG  CONST_29  C13  N2   C1   N10     0.00   0.0  0
 0VG  CONST_30  C18  C8   N7   C12     0.00   0.0  0
 0VG  CONST_31  C18  C20  C19  C12     0.00   0.0  0
 0VG  CONST_32  C28  C26  C23  C15     0.00   0.0  0
 0VG  CONST_33  C28  C27  C24  C15     0.00   0.0  0
 0VG  CONST_34  C27  C28  C26  C23     0.00   0.0  0
 0VG  CONST_35  C27  C24  C15  C23     0.00   0.0  0
 0VG  CONST_36  C26  C28  C27  C24     0.00   0.0  0
 0VG  CONST_37  C26  C23  C15  C24     0.00   0.0  0
 0VG  CONST_38  C12  N7   C8   N9    180.00   0.0  0
 0VG  CONST_39  C20  C18  C8   N9    180.00   0.0  0
 0VG  CONST_40  N11  C3   C1   N2    180.00   0.0  0
 0VG  CONST_41  N11  C3   C5   C6    180.00   0.0  0
 0VG  CONST_42  N11  C12  N7   C8    180.00   0.0  0
 0VG  CONST_43  N11  C3   C1   N10     0.00   0.0  0
 0VG  CONST_44  C20  C19  C12  N11   180.00   0.0  0
 0VG  CONST_45  H3   C13  N2   C1    180.00   0.0  0
 0VG  CONST_46  H1   C5   C3   C1    180.00   0.0  0
 0VG  CONST_47  H4   C14  N10  C1    180.00   0.0  0
 0VG  CONST_48  H15  C23  C15  C6      0.00   0.0  0
 0VG  CONST_49  H16  C24  C15  C6      0.00   0.0  0
 0VG  CONST_50  H8   C18  C8   N7    180.00   0.0  0
 0VG  CONST_51  H9   C19  C12  N7    180.00   0.0  0
 0VG  CONST_52  H10  C20  C18  C8    180.00   0.0  0
 0VG  CONST_53  H20  C26  C23  C15   180.00   0.0  0
 0VG  CONST_54  H21  C27  C24  C15   180.00   0.0  0
 0VG  CONST_55  H22  C28  C26  C23   180.00   0.0  0
 0VG  Var_01    C16  N9   C8   N7     -4.43  30.0  3
 0VG  Var_02    C21  C17  N9   C8   -177.54  30.0  1
 0VG  Var_03    C22  C21  C17  N9    -28.80  30.0  1
 0VG  Var_04    C17  C21  C22  C16    37.93  30.0  1
 0VG  Var_05    C12  N11  C3   C1    -42.16  30.0  2
 0VG  Var_06    N7   C12  N11  C3    166.60  30.0  1

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
 0VG  chir_01  C16  C25  C22  N9  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
 0VG  plan-1  N7   0.020
 0VG  plan-1  C8   0.020
 0VG  plan-1  N9   0.020
 0VG  plan-1  N11  0.020
 0VG  plan-1  C12  0.020
 0VG  plan-1  C18  0.020
 0VG  plan-1  C19  0.020
 0VG  plan-1  C20  0.020
 0VG  plan-1  H8   0.020
 0VG  plan-1  H9   0.020
 0VG  plan-1  H10  0.020
 0VG  plan-2  C6   0.020
 0VG  plan-2  C15  0.020
 0VG  plan-2  C23  0.020
 0VG  plan-2  C24  0.020
 0VG  plan-2  C26  0.020
 0VG  plan-2  C27  0.020
 0VG  plan-2  C28  0.020
 0VG  plan-2  H15  0.020
 0VG  plan-2  H16  0.020
 0VG  plan-2  H20  0.020
 0VG  plan-2  H21  0.020
 0VG  plan-2  H22  0.020
 0VG  plan-3  C1   0.020
 0VG  plan-3  N2   0.020
 0VG  plan-3  C3   0.020
 0VG  plan-3  N4   0.020
 0VG  plan-3  C5   0.020
 0VG  plan-3  C6   0.020
 0VG  plan-3  N10  0.020
 0VG  plan-3  N11  0.020
 0VG  plan-3  C13  0.020
 0VG  plan-3  C14  0.020
 0VG  plan-3  C15  0.020
 0VG  plan-3  H1   0.020
 0VG  plan-3  H3   0.020
 0VG  plan-3  H4   0.020

