# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 12:08:27 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: 6-(1H-indazol-6-yl)-N-[4-(morpholin-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CN(CCO1)c2ccc(Nc3nc(cn4ccnc34)c5ccc6cn[nH]c6c5)cc2
#
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
 CG9  CG9  6-(1H-indazol-6-yl)-N-[4-(morpholin-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-amine  ligand  52  31  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CG9
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
 CG9  C01  C  CH2   0  -0.183  -6.9712  -0.2991   0.9587
 CG9  C02  C  CH2   0  -0.329  -5.7562  -1.1805   0.7332
 CG9  N03  N  NT    0  -0.521  -4.7325  -0.4363   0.0270
 CG9  C04  C  CH2   0  -0.322  -5.2518   0.1492  -1.2018
 CG9  C05  C  CH2   0  -0.187  -6.4831   0.9812  -0.9055
 CG9  O06  O  O2    0  -0.482  -7.4747   0.2275  -0.2469
 CG9  C07  C  CR6   0   0.354  -3.4455  -0.9755  -0.0166
 CG9  C08  C  CR16  0  -0.346  -3.1347  -2.2340   0.5092
 CG9  C09  C  CR16  0  -0.332  -1.8337  -2.7118   0.5056
 CG9  C10  C  CR6   0   0.331  -0.7928  -1.9738  -0.0493
 CG9  N11  N  NH1   0  -0.776   0.4865  -2.5412  -0.0552
 CG9  C12  C  CR6   0   0.463   1.6864  -1.9192  -0.0225
 CG9  N13  N  N     0  -0.489   1.8121  -0.6247  -0.0616
 CG9  C14  C  CR6   0   0.174   3.0514  -0.0569   0.0000
 CG9  C15  C  CR16  0  -0.056   4.1887  -0.7934   0.1082
 CG9  N16  N  N     0  -0.482   4.0570  -2.1613   0.1323
 CG9  C17  C  CR15  0  -0.103   4.9846  -3.1562   0.2265
 CG9  C18  C  CR15  0  -0.205   4.2620  -4.3241   0.2105
 CG9  N19  N  N     0  -0.462   2.9335  -4.0785   0.1117
 CG9  C20  C  CR56  0   0.397   2.8365  -2.7674   0.0652
 CG9  C21  C  CR6   0   0.036   3.0839   1.4204  -0.0312
 CG9  C22  C  CR16  0  -0.344   4.2909   2.1170  -0.3031
 CG9  C23  C  CR16  0  -0.296   4.3488   3.4881  -0.3289
 CG9  C24  C  CR56  0  -0.101   3.1745   4.2133  -0.0836
 CG9  C25  C  CR15  0  -0.133   2.7992   5.5812  -0.0265
 CG9  N26  N  N     0  -0.225   1.5205   5.7008   0.2326
 CG9  N27  N  NR15  0  -0.553   1.0324   4.4647   0.3506
 CG9  C28  C  CR56  0   0.458   1.9817   3.5169   0.1711
 CG9  C29  C  CR16  0  -0.336   1.9157   2.1223   0.2036
 CG9  C30  C  CR16  0  -0.284  -1.0939  -0.7281  -0.6020
 CG9  C31  C  CR16  0  -0.325  -2.3887  -0.2433  -0.5728
 CG9  H1   H  HCH2  0   0.242  -7.7673  -0.8828   1.4229
 CG9  H2   H  HCH2  0   0.204  -6.7020   0.5138   1.6480
 CG9  H3   H  HCH2  0   0.255  -5.3836  -1.4881   1.7116
 CG9  H4   H  HCH2  0   0.217  -6.0516  -2.0917   0.1905
 CG9  H5   H  HCH2  0   0.257  -4.5095   0.7988  -1.6633
 CG9  H6   H  HCH2  0   0.221  -5.4952  -0.6335  -1.9358
 CG9  H7   H  HCH2  0   0.205  -6.1942   1.8513  -0.2987
 CG9  H8   H  HCH2  0   0.241  -6.9119   1.3492  -1.8384
 CG9  H9   H  HCR6  0   0.269  -3.9026  -2.8656   0.9336
 CG9  H10  H  HCR6  0   0.265  -1.6315  -3.6858   0.9360
 CG9  H11  H  HNH1  0   0.413   0.5246  -3.5437   0.0590
 CG9  H12  H  HCR6  0   0.305   5.1888  -0.4033   0.2043
 CG9  H13  H  HCR5  0   0.305   6.0399  -2.9565   0.2971
 CG9  H14  H  HCR5  0   0.264   4.6521  -5.3288   0.2618
 CG9  H15  H  HCR6  0   0.249   5.1917   1.5627  -0.5300
 CG9  H16  H  HCR6  0   0.259   5.2798   3.9924  -0.5523
 CG9  H17  H  HCR5  0   0.269   3.4167   6.4552  -0.1679
 CG9  H19  H  HCR6  0   0.270   0.9893   1.6037   0.4087
 CG9  H20  H  HCR6  0   0.271  -0.3193  -0.1269  -1.0511
 CG9  H21  H  HCR6  0   0.262  -2.5682   0.7410  -0.9852
 CG9  H18  H  HNR5  0   0.416   0.0528   4.3315   0.5409

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
 CG9  O06  C01  single    1.409  0.020  1.409
 CG9  O06  C05  single    1.409  0.020  1.409
 CG9  C04  C05  single    1.515  0.020  1.515
 CG9  C04  N03  single    1.457  0.020  1.457
 CG9  C02  C01  single    1.518  0.020  1.518
 CG9  C02  N03  single    1.449  0.020  1.449
 CG9  C08  C09  aromatic  1.386  0.020  1.386
 CG9  C08  C07  aromatic  1.399  0.020  1.399
 CG9  N03  C07  single    1.396  0.020  1.396
 CG9  C09  C10  aromatic  1.391  0.020  1.391
 CG9  C07  C31  aromatic  1.401  0.020  1.401
 CG9  C10  N11  single    1.400  0.020  1.400
 CG9  C10  C30  aromatic  1.396  0.020  1.396
 CG9  C31  C30  aromatic  1.383  0.020  1.383
 CG9  N11  C12  single    1.352  0.020  1.352
 CG9  N19  C18  aromatic  1.355  0.020  1.355
 CG9  N19  C20  aromatic  1.316  0.020  1.316
 CG9  C12  C20  aromatic  1.432  0.020  1.432
 CG9  C12  N13  aromatic  1.301  0.020  1.301
 CG9  C18  C17  aromatic  1.374  0.020  1.374
 CG9  C20  N16  aromatic  1.364  0.020  1.364
 CG9  N13  C14  aromatic  1.365  0.020  1.365
 CG9  C17  N16  aromatic  1.363  0.020  1.363
 CG9  N16  C15  aromatic  1.374  0.020  1.374
 CG9  C14  C15  aromatic  1.359  0.020  1.359
 CG9  C14  C21  single    1.478  0.020  1.478
 CG9  C22  C21  aromatic  1.420  0.020  1.420
 CG9  C22  C23  aromatic  1.373  0.020  1.373
 CG9  C21  C29  aromatic  1.383  0.020  1.383
 CG9  C23  C24  aromatic  1.402  0.020  1.402
 CG9  C29  C28  aromatic  1.397  0.020  1.397
 CG9  C24  C28  aromatic  1.405  0.020  1.405
 CG9  C24  C25  aromatic  1.420  0.020  1.420
 CG9  C28  N27  aromatic  1.353  0.020  1.353
 CG9  C25  N26  aromatic  1.310  0.020  1.310
 CG9  N27  N26  aromatic  1.334  0.020  1.334
 CG9  C01  H1   single    0.970  0.020  1.090
 CG9  C01  H2   single    0.970  0.020  1.090
 CG9  C02  H3   single    0.970  0.020  1.090
 CG9  C02  H4   single    0.970  0.020  1.090
 CG9  C04  H5   single    0.970  0.020  1.090
 CG9  C04  H6   single    0.970  0.020  1.090
 CG9  C05  H7   single    0.970  0.020  1.090
 CG9  C05  H8   single    0.970  0.020  1.090
 CG9  C08  H9   single    0.930  0.020  1.080
 CG9  C09  H10  single    0.930  0.020  1.080
 CG9  N11  H11  single    0.860  0.020  1.020
 CG9  C15  H12  single    0.930  0.020  1.080
 CG9  C17  H13  single    0.930  0.020  1.080
 CG9  C18  H14  single    0.930  0.020  1.080
 CG9  C22  H15  single    0.930  0.020  1.080
 CG9  C23  H16  single    0.930  0.020  1.080
 CG9  C25  H17  single    0.930  0.020  1.080
 CG9  C29  H19  single    0.930  0.020  1.080
 CG9  C30  H20  single    0.930  0.020  1.080
 CG9  C31  H21  single    0.930  0.020  1.080
 CG9  N27  H18  single    0.860  0.020  1.020

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
 CG9  H2   C01  H1   107.91  3.000
 CG9  H2   C01  O06  110.35  3.000
 CG9  H1   C01  O06  107.66  3.000
 CG9  H2   C01  C02  109.06  3.000
 CG9  H1   C01  C02  109.67  3.000
 CG9  O06  C01  C02  112.09  3.000
 CG9  H4   C02  H3   107.48  3.000
 CG9  H4   C02  N03  111.98  3.000
 CG9  H3   C02  N03  109.91  3.000
 CG9  H4   C02  C01  109.82  3.000
 CG9  H3   C02  C01  107.68  3.000
 CG9  N03  C02  C01  109.85  3.000
 CG9  C07  N03  C04  117.23  3.000
 CG9  C07  N03  C02  117.91  3.000
 CG9  C04  N03  C02  111.44  3.000
 CG9  H6   C04  H5   107.00  3.000
 CG9  H6   C04  C05  109.95  3.000
 CG9  H5   C04  C05  108.01  3.000
 CG9  H6   C04  N03  110.83  3.000
 CG9  H5   C04  N03  110.75  3.000
 CG9  C05  C04  N03  110.21  3.000
 CG9  H8   C05  H7   107.96  3.000
 CG9  H8   C05  O06  107.67  3.000
 CG9  H7   C05  O06  110.51  3.000
 CG9  H8   C05  C04  109.72  3.000
 CG9  H7   C05  C04  109.20  3.000
 CG9  O06  C05  C04  111.69  3.000
 CG9  C05  O06  C01  110.39  3.000
 CG9  C31  C07  C08  116.86  3.000
 CG9  C31  C07  N03  120.40  3.000
 CG9  C08  C07  N03  122.72  3.000
 CG9  H9   C08  C09  117.80  3.000
 CG9  H9   C08  C07  121.02  3.000
 CG9  C09  C08  C07  121.18  3.000
 CG9  H10  C09  C10  119.70  3.000
 CG9  H10  C09  C08  118.94  3.000
 CG9  C10  C09  C08  121.36  3.000
 CG9  C30  C10  N11  123.87  3.000
 CG9  C30  C10  C09  118.04  3.000
 CG9  N11  C10  C09  118.06  3.000
 CG9  H11  N11  C12  114.87  3.000
 CG9  H11  N11  C10  115.88  3.000
 CG9  C12  N11  C10  128.66  3.000
 CG9  C20  C12  N13  120.91  3.000
 CG9  N13  C12  N11  122.87  3.000
 CG9  C20  C12  N11  116.22  3.000
 CG9  C14  N13  C12  120.02  3.000
 CG9  C21  C14  C15  121.66  3.000
 CG9  C21  C14  N13  115.78  3.000
 CG9  C15  C14  N13  122.55  3.000
 CG9  H12  C15  N16  116.59  3.000
 CG9  H12  C15  C14  125.97  3.000
 CG9  N16  C15  C14  117.42  3.000
 CG9  C20  N16  C17  106.73  3.000
 CG9  C17  N16  C15  131.47  3.000
 CG9  C20  N16  C15  121.80  3.000
 CG9  H13  C17  C18  132.40  3.000
 CG9  H13  C17  N16  122.42  3.000
 CG9  C18  C17  N16  105.18  3.000
 CG9  H14  C18  N19  121.80  3.000
 CG9  H14  C18  C17  126.94  3.000
 CG9  N19  C18  C17  111.26  3.000
 CG9  C20  N19  C18  104.81  3.000
 CG9  N19  C20  N16  112.03  3.000
 CG9  N16  C20  C12  117.29  3.000
 CG9  N19  C20  C12  130.68  3.000
 CG9  C29  C21  C22  120.10  3.000
 CG9  C29  C21  C14  119.03  3.000
 CG9  C22  C21  C14  120.87  3.000
 CG9  H15  C22  C23  118.21  3.000
 CG9  H15  C22  C21  119.78  3.000
 CG9  C23  C22  C21  121.98  3.000
 CG9  H16  C23  C24  121.05  3.000
 CG9  H16  C23  C22  120.38  3.000
 CG9  C24  C23  C22  118.56  3.000
 CG9  C28  C24  C25  104.24  3.000
 CG9  C25  C24  C23  136.64  3.000
 CG9  C28  C24  C23  119.12  3.000
 CG9  H17  C25  N26  120.69  3.000
 CG9  H17  C25  C24  128.58  3.000
 CG9  N26  C25  C24  110.73  3.000
 CG9  N27  N26  C25  106.85  3.000
 CG9  H18  N27  C28  127.94  3.000
 CG9  H18  N27  N26  119.69  3.000
 CG9  C28  N27  N26  112.37  3.000
 CG9  C29  C28  N27  131.54  3.000
 CG9  N27  C28  C24  105.81  3.000
 CG9  C29  C28  C24  122.65  3.000
 CG9  H19  C29  C28  121.59  3.000
 CG9  H19  C29  C21  120.83  3.000
 CG9  C28  C29  C21  117.58  3.000
 CG9  H20  C30  C31  119.07  3.000
 CG9  H20  C30  C10  120.50  3.000
 CG9  C31  C30  C10  120.43  3.000
 CG9  H21  C31  C30  117.78  3.000
 CG9  H21  C31  C07  120.11  3.000
 CG9  C30  C31  C07  122.10  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
 CG9  CONST_01  C10  C09  C08  C07     0.00   0.0  0
 CG9  CONST_02  C10  C30  C31  C07     0.00   0.0  0
 CG9  CONST_03  C30  C10  C09  C08     0.00   0.0  0
 CG9  CONST_04  C30  C31  C07  C08     0.00   0.0  0
 CG9  CONST_05  C31  C07  C08  C09     0.00   0.0  0
 CG9  CONST_06  C31  C30  C10  C09     0.00   0.0  0
 CG9  CONST_07  C18  N19  C20  C12   180.00   0.0  0
 CG9  CONST_08  C17  N16  C20  C12   180.00   0.0  0
 CG9  CONST_09  C15  N16  C20  C12     0.00   0.0  0
 CG9  CONST_10  C15  C14  N13  C12     0.00   0.0  0
 CG9  CONST_11  C21  C14  N13  C12   180.00   0.0  0
 CG9  CONST_12  N19  C20  C12  N13   180.00   0.0  0
 CG9  CONST_13  N16  C20  C12  N13     0.00   0.0  0
 CG9  CONST_14  N16  C15  C14  N13     0.00   0.0  0
 CG9  CONST_17  C20  C12  N13  C14     0.00   0.0  0
 CG9  CONST_18  C20  N16  C15  C14     0.00   0.0  0
 CG9  CONST_19  C17  N16  C15  C14   180.00   0.0  0
 CG9  CONST_20  C23  C22  C21  C14   180.00   0.0  0
 CG9  CONST_21  C28  C29  C21  C14   180.00   0.0  0
 CG9  CONST_22  N19  C20  N16  C15   180.00   0.0  0
 CG9  CONST_23  C18  C17  N16  C15   180.00   0.0  0
 CG9  CONST_26  C18  N19  C20  N16     0.00   0.0  0
 CG9  CONST_27  N19  C18  C17  N16     0.00   0.0  0
 CG9  CONST_28  C21  C14  C15  N16   180.00   0.0  0
 CG9  CONST_29  C20  N19  C18  C17     0.00   0.0  0
 CG9  CONST_30  N19  C20  N16  C17     0.00   0.0  0
 CG9  CONST_31  C20  N16  C17  C18     0.00   0.0  0
 CG9  CONST_32  C24  C23  C22  C21     0.00   0.0  0
 CG9  CONST_33  C24  C28  C29  C21     0.00   0.0  0
 CG9  CONST_34  N27  C28  C29  C21   180.00   0.0  0
 CG9  CONST_35  C28  C29  C21  C22     0.00   0.0  0
 CG9  CONST_36  C28  C24  C23  C22     0.00   0.0  0
 CG9  CONST_37  C25  C24  C23  C22   180.00   0.0  0
 CG9  CONST_38  C29  C21  C22  C23     0.00   0.0  0
 CG9  CONST_39  C29  C28  C24  C23     0.00   0.0  0
 CG9  CONST_40  N27  C28  C24  C23   180.00   0.0  0
 CG9  CONST_41  N26  C25  C24  C23   180.00   0.0  0
 CG9  CONST_42  N26  N27  C28  C24     0.00   0.0  0
 CG9  CONST_43  N27  N26  C25  C24     0.00   0.0  0
 CG9  CONST_44  C29  C28  C24  C25   180.00   0.0  0
 CG9  CONST_45  N27  C28  C24  C25     0.00   0.0  0
 CG9  CONST_46  C28  N27  N26  C25     0.00   0.0  0
 CG9  CONST_47  C28  C24  C25  N26     0.00   0.0  0
 CG9  CONST_48  C29  C28  N27  N26   180.00   0.0  0
 CG9  CONST_49  C09  C08  C07  N03   180.00   0.0  0
 CG9  CONST_50  C30  C31  C07  N03   180.00   0.0  0
 CG9  CONST_51  N11  C10  C09  C08   180.00   0.0  0
 CG9  CONST_52  C31  C30  C10  N11   180.00   0.0  0
 CG9  CONST_53  N19  C20  C12  N11     0.00   0.0  0
 CG9  CONST_54  N16  C20  C12  N11   180.00   0.0  0
 CG9  CONST_55  C14  N13  C12  N11   180.00   0.0  0
 CG9  CONST_56  H9   C08  C07  N03     0.00   0.0  0
 CG9  CONST_57  H21  C31  C07  N03     0.00   0.0  0
 CG9  CONST_58  H10  C09  C08  C07   180.00   0.0  0
 CG9  CONST_59  H20  C30  C31  C07   180.00   0.0  0
 CG9  CONST_60  H12  C15  C14  N13   180.00   0.0  0
 CG9  CONST_61  H15  C22  C21  C14     0.00   0.0  0
 CG9  CONST_62  H19  C29  C21  C14     0.00   0.0  0
 CG9  CONST_63  H13  C17  N16  C15     0.00   0.0  0
 CG9  CONST_64  H14  C18  C17  N16   180.00   0.0  0
 CG9  CONST_65  H16  C23  C22  C21   180.00   0.0  0
 CG9  CONST_66  H17  C25  C24  C23     0.00   0.0  0
 CG9  CONST_67  H18  N27  C28  C24   180.00   0.0  0
 CG9  Var_01    C04  C05  O06  C01    58.34  30.0  1
 CG9  Var_02    C04  N03  C02  C01   -53.76  30.0  1
 CG9  Var_03    C05  C04  N03  C02    53.99  30.0  1
 CG9  Var_04    C08  C07  N03  C02     4.51  30.0  2
 CG9  Var_05    O06  C05  C04  N03   -56.13  30.0  1
 CG9  Var_06    O06  C01  C02  N03    56.25  30.0  1
 CG9  Var_07    C12  N11  C10  C09  -151.31  30.0  2
 CG9  Var_08    C20  C12  N11  C10   175.35  30.0  2

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
 CG9  plan-1  N03  0.020
 CG9  plan-1  C07  0.020
 CG9  plan-1  C08  0.020
 CG9  plan-1  C09  0.020
 CG9  plan-1  C10  0.020
 CG9  plan-1  N11  0.020
 CG9  plan-1  C30  0.020
 CG9  plan-1  C31  0.020
 CG9  plan-1  H9   0.020
 CG9  plan-1  H10  0.020
 CG9  plan-1  H20  0.020
 CG9  plan-1  H21  0.020
 CG9  plan-2  N11  0.020
 CG9  plan-2  C12  0.020
 CG9  plan-2  N13  0.020
 CG9  plan-2  C14  0.020
 CG9  plan-2  C15  0.020
 CG9  plan-2  N16  0.020
 CG9  plan-2  C17  0.020
 CG9  plan-2  C18  0.020
 CG9  plan-2  N19  0.020
 CG9  plan-2  C20  0.020
 CG9  plan-2  C21  0.020
 CG9  plan-2  H12  0.020
 CG9  plan-2  H13  0.020
 CG9  plan-2  H14  0.020
 CG9  plan-3  C14  0.020
 CG9  plan-3  C21  0.020
 CG9  plan-3  C22  0.020
 CG9  plan-3  C23  0.020
 CG9  plan-3  C24  0.020
 CG9  plan-3  C25  0.020
 CG9  plan-3  N26  0.020
 CG9  plan-3  N27  0.020
 CG9  plan-3  C28  0.020
 CG9  plan-3  C29  0.020
 CG9  plan-3  H15  0.020
 CG9  plan-3  H16  0.020
 CG9  plan-3  H17  0.020
 CG9  plan-3  H19  0.020
 CG9  plan-3  H18  0.020

