# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 03:50:21 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: N-tert-butyl-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(C)c1c2ccc(cc2)c3nc4cnccn4c3NC(C)(C)C
#
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
 3P2  3P2  N-tert-butyl-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-amine  ligand  50  27  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3P2
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
 3P2  O1   O  O     0  -0.344   5.9553   1.4717  -0.2766
 3P2  C2   C  CR5   0   0.419   4.6288   1.6051  -0.2467
 3P2  C3   C  CR5   0  -0.177   4.0685   0.4242   0.1344
 3P2  C4   C  CR5   0   0.249   5.1965  -0.4306   0.3266
 3P2  C5   C  CH3   0  -0.754   5.2100  -1.8544   0.7560
 3P2  C6   C  CH3   0  -0.766   4.0633   2.9214  -0.6211
 3P2  C8   C  CR6   0   0.048   2.6517   0.1176   0.3278
 3P2  C13  C  CR16  0  -0.306   1.8096   1.0204   0.9782
 3P2  C14  C  CR5   0   0.118  -1.5101  -0.7517   0.8311
 3P2  C16  C  CR56  0   0.433  -3.2346  -1.9434   1.2028
 3P2  C18  C  CR5   0   0.409  -2.5891   0.1200   0.7089
 3P2  N1   N  N     0  -0.180   6.3059   0.2033   0.0865
 3P2  C9   C  CR16  0  -0.304   2.1014  -1.0828  -0.1263
 3P2  C10  C  CR16  0  -0.278   0.7579  -1.3623   0.0515
 3P2  C11  C  CR6   0   0.042  -0.0875  -0.4445   0.6750
 3P2  C12  C  CR16  0  -0.305   0.4625   0.7468   1.1442
 3P2  N2   N  N     0  -0.475  -1.9207  -2.0079   1.1236
 3P2  N3   N  N     0  -0.478  -3.6833  -0.6617   0.9726
 3P2  C25  C  CR16  0  -0.127  -4.2040  -2.9311   1.4773
 3P2  N26  N  N     0  -0.379  -5.4758  -2.6625   1.5351
 3P2  C27  C  CR16  0  -0.165  -5.8698  -1.3765   1.3246
 3P2  C28  C  CR16  0  -0.036  -5.0120  -0.3646   1.0433
 3P2  N29  N  NH1   0  -0.686  -2.7466   1.4608   0.3976
 3P2  C30  C  CT    0   0.046  -2.7566   1.8814  -1.0225
 3P2  C31  C  CH3   0  -0.658  -3.8619   1.1415  -1.7686
 3P2  C32  C  CH3   0  -0.652  -3.0563   3.3775  -1.0185
 3P2  C33  C  CH3   0  -0.639  -1.4167   1.6270  -1.7172
 3P2  H1   H  HCH3  0   0.262   4.8987  -2.5095  -0.0581
 3P2  H2   H  HCH3  0   0.267   6.2077  -2.1564   1.0678
 3P2  H3   H  HCH3  0   0.258   4.5193  -2.0142   1.5832
 3P2  H4   H  HCH3  0   0.276   4.6131   3.3613  -1.4526
 3P2  H5   H  HCH3  0   0.264   3.0207   2.8165  -0.9147
 3P2  H6   H  HCH3  0   0.274   4.1047   3.6217   0.2147
 3P2  H7   H  HCR6  0   0.258   2.2115   1.9396   1.3849
 3P2  H8   H  HCR6  0   0.252   2.7210  -1.8023  -0.6461
 3P2  H9   H  HCR6  0   0.254   0.3549  -2.2957  -0.3193
 3P2  H10  H  HCR6  0   0.254  -0.1494   1.4615   1.6790
 3P2  H11  H  HCR6  0   0.281  -3.8755  -3.9505   1.6474
 3P2  H12  H  HCR6  0   0.278  -6.9295  -1.1726   1.3908
 3P2  H13  H  HCR6  0   0.311  -5.3074   0.6597   0.8761
 3P2  H14  H  HNH1  0   0.372  -2.1405   2.0569   0.9433
 3P2  H15  H  HCH3  0   0.233  -4.8435   1.3591  -1.3462
 3P2  H16  H  HCH3  0   0.241  -3.8747   1.4530  -2.8136
 3P2  H17  H  HCH3  0   0.233  -3.7133   0.0599  -1.7593
 3P2  H18  H  HCH3  0   0.229  -2.2922   3.9346  -0.4710
 3P2  H19  H  HCH3  0   0.231  -3.0774   3.7640  -2.0378
 3P2  H20  H  HCH3  0   0.233  -4.0231   3.5825  -0.5566
 3P2  H21  H  HCH3  0   0.230  -1.1703   0.5641  -1.7407
 3P2  H22  H  HCH3  0   0.229  -1.4533   1.9802  -2.7490
 3P2  H23  H  HCH3  0   0.226  -0.6007   2.1463  -1.2119

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
 3P2  C5   C4   single    1.487  0.020  1.487
 3P2  N1   C4   aromatic  1.300  0.020  1.300
 3P2  N1   O1   aromatic  1.365  0.020  1.365
 3P2  C4   C3   aromatic  1.428  0.020  1.428
 3P2  O1   C2   aromatic  1.334  0.020  1.334
 3P2  C13  C12  aromatic  1.385  0.020  1.385
 3P2  C13  C8   aromatic  1.395  0.020  1.395
 3P2  C3   C2   aromatic  1.361  0.020  1.361
 3P2  C3   C8   single    1.462  0.020  1.462
 3P2  C2   C6   single    1.481  0.020  1.481
 3P2  C12  C11  aromatic  1.394  0.020  1.394
 3P2  C8   C9   aromatic  1.396  0.020  1.396
 3P2  N2   C14  aromatic  1.354  0.020  1.354
 3P2  N2   C16  aromatic  1.318  0.020  1.318
 3P2  C11  C14  single    1.464  0.020  1.464
 3P2  C11  C10  aromatic  1.395  0.020  1.395
 3P2  C25  C16  aromatic  1.411  0.020  1.411
 3P2  C25  N26  aromatic  1.301  0.020  1.301
 3P2  C9   C10  aromatic  1.384  0.020  1.384
 3P2  C14  C18  aromatic  1.392  0.020  1.392
 3P2  C16  N3   aromatic  1.377  0.020  1.377
 3P2  N26  C27  aromatic  1.361  0.020  1.361
 3P2  N3   C18  aromatic  1.370  0.020  1.370
 3P2  N3   C28  aromatic  1.363  0.020  1.363
 3P2  C18  N29  single    1.386  0.020  1.386
 3P2  C27  C28  aromatic  1.356  0.020  1.356
 3P2  C33  C30  single    1.531  0.020  1.531
 3P2  N29  C30  single    1.481  0.020  1.481
 3P2  C30  C32  single    1.526  0.020  1.526
 3P2  C30  C31  single    1.525  0.020  1.525
 3P2  C5   H1   single    0.970  0.020  1.090
 3P2  C5   H2   single    0.970  0.020  1.090
 3P2  C5   H3   single    0.970  0.020  1.090
 3P2  C6   H4   single    0.970  0.020  1.090
 3P2  C6   H5   single    0.970  0.020  1.090
 3P2  C6   H6   single    0.970  0.020  1.090
 3P2  C13  H7   single    0.930  0.020  1.080
 3P2  C9   H8   single    0.930  0.020  1.080
 3P2  C10  H9   single    0.930  0.020  1.080
 3P2  C12  H10  single    0.930  0.020  1.080
 3P2  C25  H11  single    0.930  0.020  1.080
 3P2  C27  H12  single    0.930  0.020  1.080
 3P2  C28  H13  single    0.930  0.020  1.080
 3P2  N29  H14  single    0.890  0.020  1.040
 3P2  C31  H15  single    0.970  0.020  1.090
 3P2  C31  H16  single    0.970  0.020  1.090
 3P2  C31  H17  single    0.970  0.020  1.090
 3P2  C32  H18  single    0.970  0.020  1.090
 3P2  C32  H19  single    0.970  0.020  1.090
 3P2  C32  H20  single    0.970  0.020  1.090
 3P2  C33  H21  single    0.970  0.020  1.090
 3P2  C33  H22  single    0.970  0.020  1.090
 3P2  C33  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
 3P2  N1   O1   C2   110.02  3.000
 3P2  C6   C2   C3   133.21  3.000
 3P2  C6   C2   O1   117.59  3.000
 3P2  C3   C2   O1   109.20  3.000
 3P2  C8   C3   C4   128.45  3.000
 3P2  C8   C3   C2   128.13  3.000
 3P2  C4   C3   C2   103.40  3.000
 3P2  N1   C4   C5   120.82  3.000
 3P2  N1   C4   C3   110.93  3.000
 3P2  C5   C4   C3   128.25  3.000
 3P2  H3   C5   H2   108.85  3.000
 3P2  H3   C5   H1   107.32  3.000
 3P2  H2   C5   H1   108.00  3.000
 3P2  H3   C5   C4   110.73  3.000
 3P2  H2   C5   C4   110.90  3.000
 3P2  H1   C5   C4   110.92  3.000
 3P2  H6   C6   H5   107.75  3.000
 3P2  H6   C6   H4   107.84  3.000
 3P2  H5   C6   H4   108.45  3.000
 3P2  H6   C6   C2   111.24  3.000
 3P2  H5   C6   C2   110.39  3.000
 3P2  H4   C6   C2   111.05  3.000
 3P2  C9   C8   C13  118.03  3.000
 3P2  C9   C8   C3   121.26  3.000
 3P2  C13  C8   C3   120.71  3.000
 3P2  H7   C13  C12  118.94  3.000
 3P2  H7   C13  C8   120.03  3.000
 3P2  C12  C13  C8   121.01  3.000
 3P2  N2   C14  C11  120.83  3.000
 3P2  C11  C14  C18  127.76  3.000
 3P2  N2   C14  C18  111.40  3.000
 3P2  C25  C16  N3   117.39  3.000
 3P2  N3   C16  N2   111.12  3.000
 3P2  C25  C16  N2   131.48  3.000
 3P2  N29  C18  N3   120.30  3.000
 3P2  N29  C18  C14  135.53  3.000
 3P2  N3   C18  C14  104.17  3.000
 3P2  C4   N1   O1   106.44  3.000
 3P2  H8   C9   C10  118.89  3.000
 3P2  H8   C9   C8   120.13  3.000
 3P2  C10  C9   C8   120.96  3.000
 3P2  H9   C10  C11  119.67  3.000
 3P2  H9   C10  C9   119.45  3.000
 3P2  C11  C10  C9   120.86  3.000
 3P2  C12  C11  C10  118.28  3.000
 3P2  C10  C11  C14  119.91  3.000
 3P2  C12  C11  C14  121.81  3.000
 3P2  H10  C12  C11  120.51  3.000
 3P2  H10  C12  C13  118.62  3.000
 3P2  C11  C12  C13  120.83  3.000
 3P2  C16  N2   C14  105.66  3.000
 3P2  C28  N3   C18  131.60  3.000
 3P2  C28  N3   C16  120.77  3.000
 3P2  C18  N3   C16  107.63  3.000
 3P2  H11  C25  N26  118.89  3.000
 3P2  H11  C25  C16  118.72  3.000
 3P2  N26  C25  C16  122.39  3.000
 3P2  C27  N26  C25  118.10  3.000
 3P2  H12  C27  C28  119.47  3.000
 3P2  H12  C27  N26  116.89  3.000
 3P2  C28  C27  N26  123.64  3.000
 3P2  H13  C28  C27  124.57  3.000
 3P2  H13  C28  N3   117.75  3.000
 3P2  C27  C28  N3   117.69  3.000
 3P2  H14  N29  C30  110.76  3.000
 3P2  H14  N29  C18  112.43  3.000
 3P2  C30  N29  C18  119.41  3.000
 3P2  C33  C30  C32  109.64  3.000
 3P2  C32  C30  C31  109.55  3.000
 3P2  C33  C30  C31  109.37  3.000
 3P2  C31  C30  N29  109.65  3.000
 3P2  C32  C30  N29  106.10  3.000
 3P2  C33  C30  N29  112.46  3.000
 3P2  H17  C31  H16  107.02  3.000
 3P2  H17  C31  H15  108.48  3.000
 3P2  H16  C31  H15  107.67  3.000
 3P2  H17  C31  C30  112.20  3.000
 3P2  H16  C31  C30  109.80  3.000
 3P2  H15  C31  C30  111.47  3.000
 3P2  H20  C32  H19  108.18  3.000
 3P2  H20  C32  H18  108.17  3.000
 3P2  H19  C32  H18  107.53  3.000
 3P2  H20  C32  C30  111.06  3.000
 3P2  H19  C32  C30  110.42  3.000
 3P2  H18  C32  C30  111.34  3.000
 3P2  H23  C33  H22  107.99  3.000
 3P2  H23  C33  H21  107.74  3.000
 3P2  H22  C33  H21  107.60  3.000
 3P2  H23  C33  C30  111.43  3.000
 3P2  H22  C33  C30  110.24  3.000
 3P2  H21  C33  C30  111.67  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
 3P2  CONST_01  C3   C4   N1   O1     0.00   0.0  0
 3P2  CONST_02  C4   C3   C2   O1     0.00   0.0  0
 3P2  CONST_03  C8   C3   C2   O1   180.00   0.0  0
 3P2  CONST_04  C4   N1   O1   C2     0.00   0.0  0
 3P2  CONST_05  N1   C4   C3   C2     0.00   0.0  0
 3P2  CONST_08  N1   O1   C2   C3     0.00   0.0  0
 3P2  CONST_09  C12  C13  C8   C3   180.00   0.0  0
 3P2  CONST_10  C10  C9   C8   C3   180.00   0.0  0
 3P2  CONST_13  C11  C12  C13  C8     0.00   0.0  0
 3P2  CONST_14  N1   C4   C3   C8   180.00   0.0  0
 3P2  CONST_15  C11  C10  C9   C8     0.00   0.0  0
 3P2  CONST_16  C14  C11  C12  C13  180.00   0.0  0
 3P2  CONST_17  C10  C11  C12  C13    0.00   0.0  0
 3P2  CONST_18  C10  C9   C8   C13    0.00   0.0  0
 3P2  CONST_19  C25  C16  N2   C14  180.00   0.0  0
 3P2  CONST_20  N3   C16  N2   C14    0.00   0.0  0
 3P2  CONST_21  C9   C10  C11  C14  180.00   0.0  0
 3P2  CONST_22  C16  N3   C18  C14    0.00   0.0  0
 3P2  CONST_23  C28  N3   C18  C14  180.00   0.0  0
 3P2  CONST_24  C11  C14  N2   C16  180.00   0.0  0
 3P2  CONST_25  C18  C14  N2   C16    0.00   0.0  0
 3P2  CONST_26  C27  N26  C25  C16    0.00   0.0  0
 3P2  CONST_27  C27  C28  N3   C16    0.00   0.0  0
 3P2  CONST_30  N2   C16  N3   C18    0.00   0.0  0
 3P2  CONST_31  C25  C16  N3   C18  180.00   0.0  0
 3P2  CONST_32  C27  C28  N3   C18  180.00   0.0  0
 3P2  CONST_33  C12  C13  C8   C9     0.00   0.0  0
 3P2  CONST_34  C12  C11  C10  C9     0.00   0.0  0
 3P2  CONST_36  N3   C18  C14  C11  180.00   0.0  0
 3P2  CONST_38  N3   C18  C14  N2     0.00   0.0  0
 3P2  CONST_39  N26  C25  C16  N2   180.00   0.0  0
 3P2  CONST_40  C28  N3   C16  N2   180.00   0.0  0
 3P2  CONST_41  N26  C25  C16  N3     0.00   0.0  0
 3P2  CONST_42  N26  C27  C28  N3     0.00   0.0  0
 3P2  CONST_43  C28  N3   C16  C25    0.00   0.0  0
 3P2  CONST_44  C28  C27  N26  C25    0.00   0.0  0
 3P2  CONST_45  C5   C4   N1   O1   180.00   0.0  0
 3P2  CONST_46  C5   C4   C3   C2   180.00   0.0  0
 3P2  CONST_47  C6   C2   C3   C4   180.00   0.0  0
 3P2  CONST_48  C8   C3   C4   C5     0.00   0.0  0
 3P2  CONST_49  N1   O1   C2   C6   180.00   0.0  0
 3P2  CONST_50  C8   C3   C2   C6     0.00   0.0  0
 3P2  CONST_51  N29  C18  N3   C16  180.00   0.0  0
 3P2  CONST_52  N29  C18  C14  C11    0.00   0.0  0
 3P2  CONST_53  N29  C18  C14  N2   180.00   0.0  0
 3P2  CONST_54  N29  C18  N3   C28    0.00   0.0  0
 3P2  CONST_55  H7   C13  C8   C3     0.00   0.0  0
 3P2  CONST_56  H8   C9   C8   C3     0.00   0.0  0
 3P2  CONST_57  H10  C12  C13  C8   180.00   0.0  0
 3P2  CONST_58  H9   C10  C9   C8   180.00   0.0  0
 3P2  CONST_59  H13  C28  N3   C16  180.00   0.0  0
 3P2  CONST_60  H11  C25  C16  N2     0.00   0.0  0
 3P2  CONST_61  H12  C27  C28  N3   180.00   0.0  0
 3P2  Var_01    H4   C6   C2   O1    38.76  30.0  2
 3P2  Var_02    H1   C5   C4   C3    75.20  30.0  2
 3P2  Var_03    C33  C30  N29  C18  -64.55  30.0  3
 3P2  Var_04    H21  C33  C30  N29   62.35  30.0  3
 3P2  Var_05    H18  C32  C30  N29   60.46  30.0  3
 3P2  Var_06    H15  C31  C30  N29   60.49  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
 3P2  plan-1  O1   0.020
 3P2  plan-1  C2   0.020
 3P2  plan-1  C3   0.020
 3P2  plan-1  C4   0.020
 3P2  plan-1  C5   0.020
 3P2  plan-1  C6   0.020
 3P2  plan-1  C8   0.020
 3P2  plan-1  N1   0.020
 3P2  plan-2  C3   0.020
 3P2  plan-2  C8   0.020
 3P2  plan-2  C13  0.020
 3P2  plan-2  C14  0.020
 3P2  plan-2  C9   0.020
 3P2  plan-2  C10  0.020
 3P2  plan-2  C11  0.020
 3P2  plan-2  C12  0.020
 3P2  plan-2  H7   0.020
 3P2  plan-2  H8   0.020
 3P2  plan-2  H9   0.020
 3P2  plan-2  H10  0.020
 3P2  plan-3  C14  0.020
 3P2  plan-3  C16  0.020
 3P2  plan-3  C18  0.020
 3P2  plan-3  C11  0.020
 3P2  plan-3  N2   0.020
 3P2  plan-3  N3   0.020
 3P2  plan-3  C25  0.020
 3P2  plan-3  N26  0.020
 3P2  plan-3  C27  0.020
 3P2  plan-3  C28  0.020
 3P2  plan-3  N29  0.020
 3P2  plan-3  H11  0.020
 3P2  plan-3  H12  0.020
 3P2  plan-3  H13  0.020
 3P2  plan-4  C18  0.020
 3P2  plan-4  N29  0.020
 3P2  plan-4  C30  0.020
 3P2  plan-4  H14  0.020

