# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 13:46:50 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: 3-(3-tert-butyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl)-4-methyl-N-(1,2-oxazol-3-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1c2cnc3N(C(=O)Nc3c2)C(C)(C)C)C(=O)Nc4ccon4
#
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
 MKP  MKP  3-(3-tert-butyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl)-4-methyl-N-(1,2-oxazol-3-yl)benzamide  ligand  50  29  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MKP
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
 MKP  C4   C  CR16  0  -0.302  -1.3962  -0.3900   0.0755
 MKP  C5   C  CR16  0  -0.236   1.4130   0.2482  -1.0075
 MKP  C6   C  CR16  0  -0.114   1.9643  -1.3049   0.7379
 MKP  C7   C  CR15  0   0.104  -7.6311   2.2031   0.5931
 MKP  C8   C  CR6   0   0.061  -0.3659  -1.2913  -0.1675
 MKP  C10  C  CR6   0  -0.038  -2.7301  -0.7828   0.0479
 MKP  C13  C  CR56  0   0.472   3.5787   0.0808   0.0148
 MKP  C15  C  CR5   0   0.675   4.7338   1.6697  -1.0855
 MKP  C20  C  CH3   0  -0.648   7.2283   1.1558   0.4076
 MKP  C1   C  CR16  0  -0.288  -3.0301  -2.1174  -0.2103
 MKP  C11  C  CR6   0   0.072  -0.6697  -2.6348  -0.4393
 MKP  C12  C  CR56  0   0.303   2.7136   0.6777  -0.9117
 MKP  C14  C  CR5   0   0.503  -6.1269   0.7633   0.0101
 MKP  C16  C  C     0   0.539  -3.7660   0.2446   0.3422
 MKP  C18  C  CH3   0  -0.649   6.3245  -1.1452   0.4864
 MKP  C19  C  CH3   0  -0.649   5.6323   0.5730   2.2064
 MKP  C2   C  CR16  0  -0.276  -2.0082  -3.0203  -0.4472
 MKP  C3   C  CR15  0  -0.476  -6.3296   1.9188   0.8138
 MKP  C9   C  CR6   0  -0.072   1.0261  -0.7896  -0.1498
 MKP  N22  N  N     0  -0.427   3.2273  -0.8833   0.8292
 MKP  N23  N  N     0  -0.217  -7.2184   0.4184  -0.6190
 MKP  N24  N  NR15  0  -0.755   3.4442   1.6320  -1.5595
 MKP  N25  N  NR5   0  -0.594   4.8154   0.6934  -0.0981
 MKP  N26  N  NH1   0  -0.743  -5.0006  -0.0071  -0.1789
 MKP  O28  O  O     0  -0.447  -3.5201   1.2415   0.9934
 MKP  O29  O  O     0  -0.313  -8.1640   1.3254  -0.2509
 MKP  H1   H  HCR6  0   0.260  -1.1513   0.6419   0.2937
 MKP  H2   H  HCR6  0   0.279   0.7202   0.6819  -1.7173
 MKP  H3   H  HCR6  0   0.258   1.6802  -2.0904   1.4282
 MKP  H4   H  HCR5  0   0.311  -8.2793   2.9820   0.9635
 MKP  H5   H  HCH3  0   0.257   0.8493  -4.0317   0.1810
 MKP  H6   H  HCH3  0   0.257  -0.0300  -4.5082  -1.2609
 MKP  H7   H  HCH3  0   0.252   1.1935  -3.2413  -1.3459
 MKP  H8   H  HCH3  0   0.238   7.0895   2.2184   0.5948
 MKP  H9   H  HCH3  0   0.233   8.0256   0.8064   1.0651
 MKP  H10  H  HCH3  0   0.238   7.5677   1.0192  -0.6171
 MKP  H11  H  HCR6  0   0.264  -4.0506  -2.4794  -0.2094
 MKP  H12  H  HCH3  0   0.233   7.1982  -1.4246   1.0761
 MKP  H13  H  HCH3  0   0.249   5.5103  -1.8106   0.7642
 MKP  H14  H  HCH3  0   0.234   6.5648  -1.3080  -0.5652
 MKP  H15  H  HCH3  0   0.234   5.3698   1.6202   2.3648
 MKP  H16  H  HCH3  0   0.249   4.8029  -0.0462   2.5405
 MKP  H17  H  HCH3  0   0.233   6.4945   0.3456   2.8342
 MKP  H18  H  HCR6  0   0.262  -2.2580  -4.0537  -0.6527
 MKP  H19  H  HCR5  0   0.295  -5.6380   2.4415   1.4461
 MKP  H20  H  HNR5  0   0.422   3.1159   2.2426  -2.2909
 MKP  H21  H  HNH1  0   0.425  -5.1161  -0.7905  -0.8050
 MKP  C17  C  CH3   0  -0.748   0.3915  -3.6531  -0.7343
 MKP  O27  O  O     0  -0.488   5.5945   2.4276  -1.4841
 MKP  C21  C  CT    0   0.066   5.9886   0.3262   0.7383

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
 MKP  C19  C21  single    1.531  0.020  1.531
 MKP  C18  C21  single    1.530  0.020  1.530
 MKP  C21  C20  single    1.528  0.020  1.528
 MKP  C21  N25  single    1.487  0.020  1.487
 MKP  O27  C15  double    1.214  0.020  1.214
 MKP  N25  C15  single    1.391  0.020  1.391
 MKP  N25  C13  single    1.385  0.020  1.385
 MKP  C15  N24  single    1.374  0.020  1.374
 MKP  N22  C13  aromatic  1.310  0.020  1.310
 MKP  N22  C6   aromatic  1.335  0.020  1.335
 MKP  C13  C12  aromatic  1.401  0.020  1.401
 MKP  N24  C12  single    1.365  0.020  1.365
 MKP  C12  C5   aromatic  1.373  0.020  1.373
 MKP  C6   C9   aromatic  1.391  0.020  1.391
 MKP  C5   C9   aromatic  1.401  0.020  1.401
 MKP  C9   C8   single    1.480  0.020  1.480
 MKP  C17  C11  single    1.500  0.020  1.500
 MKP  C8   C11  aromatic  1.404  0.020  1.404
 MKP  C8   C4   aromatic  1.390  0.020  1.390
 MKP  C11  C2   aromatic  1.393  0.020  1.393
 MKP  C4   C10  aromatic  1.391  0.020  1.391
 MKP  C2   C1   aromatic  1.384  0.020  1.384
 MKP  C10  C1   aromatic  1.392  0.020  1.392
 MKP  C10  C16  single    1.488  0.020  1.488
 MKP  O28  C16  double    1.216  0.020  1.216
 MKP  C16  N26  single    1.364  0.020  1.364
 MKP  N26  C14  single    1.378  0.020  1.378
 MKP  C14  C3   aromatic  1.422  0.020  1.422
 MKP  C14  N23  aromatic  1.306  0.020  1.306
 MKP  C3   C7   aromatic  1.350  0.020  1.350
 MKP  N23  O29  aromatic  1.361  0.020  1.361
 MKP  C7   O29  aromatic  1.329  0.020  1.329
 MKP  C4   H1   single    0.930  0.020  1.080
 MKP  C5   H2   single    0.930  0.020  1.080
 MKP  C6   H3   single    0.930  0.020  1.080
 MKP  C7   H4   single    0.930  0.020  1.080
 MKP  C17  H5   single    0.970  0.020  1.090
 MKP  C17  H6   single    0.970  0.020  1.090
 MKP  C17  H7   single    0.970  0.020  1.090
 MKP  C20  H8   single    0.970  0.020  1.090
 MKP  C20  H9   single    0.970  0.020  1.090
 MKP  C20  H10  single    0.970  0.020  1.090
 MKP  C1   H11  single    0.930  0.020  1.080
 MKP  C18  H12  single    0.970  0.020  1.090
 MKP  C18  H13  single    0.970  0.020  1.090
 MKP  C18  H14  single    0.970  0.020  1.090
 MKP  C19  H15  single    0.970  0.020  1.090
 MKP  C19  H16  single    0.970  0.020  1.090
 MKP  C19  H17  single    0.970  0.020  1.090
 MKP  C2   H18  single    0.930  0.020  1.080
 MKP  C3   H19  single    0.930  0.020  1.080
 MKP  N24  H20  single    0.860  0.020  1.020
 MKP  N26  H21  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
 MKP  H1   C4   C10  119.34  3.000
 MKP  H1   C4   C8   119.04  3.000
 MKP  C10  C4   C8   121.62  3.000
 MKP  H2   C5   C9   121.43  3.000
 MKP  H2   C5   C12  121.78  3.000
 MKP  C9   C5   C12  116.79  3.000
 MKP  H3   C6   N22  115.69  3.000
 MKP  H3   C6   C9   119.89  3.000
 MKP  N22  C6   C9   124.41  3.000
 MKP  H4   C7   O29  116.99  3.000
 MKP  H4   C7   C3   132.45  3.000
 MKP  O29  C7   C3   110.55  3.000
 MKP  C9   C8   C11  122.02  3.000
 MKP  C11  C8   C4   119.60  3.000
 MKP  C9   C8   C4   118.37  3.000
 MKP  C16  C10  C1   123.27  3.000
 MKP  C16  C10  C4   117.95  3.000
 MKP  C1   C10  C4   118.75  3.000
 MKP  N25  C13  N22  128.01  3.000
 MKP  N22  C13  C12  123.98  3.000
 MKP  N25  C13  C12  108.01  3.000
 MKP  O27  C15  N25  129.02  3.000
 MKP  N25  C15  N24  106.30  3.000
 MKP  O27  C15  N24  124.68  3.000
 MKP  H10  C20  H9   107.42  3.000
 MKP  H10  C20  H8   108.94  3.000
 MKP  H9   C20  H8   107.61  3.000
 MKP  H10  C20  C21  112.87  3.000
 MKP  H9   C20  C21  106.78  3.000
 MKP  H8   C20  C21  112.93  3.000
 MKP  H11  C1   C2   118.54  3.000
 MKP  H11  C1   C10  121.57  3.000
 MKP  C2   C1   C10  119.88  3.000
 MKP  C2   C11  C17  119.39  3.000
 MKP  C2   C11  C8   118.29  3.000
 MKP  C17  C11  C8   122.32  3.000
 MKP  N24  C12  C13  106.32  3.000
 MKP  N24  C12  C5   133.82  3.000
 MKP  C13  C12  C5   119.85  3.000
 MKP  N26  C14  N23  118.00  3.000
 MKP  N23  C14  C3   111.57  3.000
 MKP  N26  C14  C3   130.43  3.000
 MKP  O28  C16  N26  122.63  3.000
 MKP  N26  C16  C10  115.29  3.000
 MKP  O28  C16  C10  122.08  3.000
 MKP  H14  C18  H13  108.65  3.000
 MKP  H14  C18  H12  107.85  3.000
 MKP  H13  C18  H12  107.76  3.000
 MKP  H14  C18  C21  110.52  3.000
 MKP  H13  C18  C21  112.46  3.000
 MKP  H12  C18  C21  109.46  3.000
 MKP  H17  C19  H16  107.90  3.000
 MKP  H17  C19  H15  107.86  3.000
 MKP  H16  C19  H15  108.56  3.000
 MKP  H17  C19  C21  109.54  3.000
 MKP  H16  C19  C21  112.35  3.000
 MKP  H15  C19  C21  110.48  3.000
 MKP  H18  C2   C11  119.14  3.000
 MKP  H18  C2   C1   119.00  3.000
 MKP  C11  C2   C1   121.86  3.000
 MKP  H19  C3   C14  129.57  3.000
 MKP  H19  C3   C7   127.95  3.000
 MKP  C14  C3   C7   102.48  3.000
 MKP  C8   C9   C6   121.11  3.000
 MKP  C8   C9   C5   120.24  3.000
 MKP  C6   C9   C5   118.62  3.000
 MKP  C13  N22  C6   116.34  3.000
 MKP  O29  N23  C14  105.93  3.000
 MKP  H20  N24  C12  126.40  3.000
 MKP  H20  N24  C15  122.64  3.000
 MKP  C12  N24  C15  110.96  3.000
 MKP  C21  N25  C15  128.24  3.000
 MKP  C15  N25  C13  108.42  3.000
 MKP  C21  N25  C13  123.34  3.000
 MKP  H21  N26  C16  118.94  3.000
 MKP  H21  N26  C14  115.18  3.000
 MKP  C16  N26  C14  125.78  3.000
 MKP  N23  O29  C7   109.47  3.000
 MKP  H7   C17  H6   108.08  3.000
 MKP  H7   C17  H5   107.05  3.000
 MKP  H6   C17  H5   107.19  3.000
 MKP  H7   C17  C11  112.00  3.000
 MKP  H6   C17  C11  110.76  3.000
 MKP  H5   C17  C11  111.55  3.000
 MKP  N25  C21  C19  108.43  3.000
 MKP  N25  C21  C18  108.54  3.000
 MKP  C19  C21  C18  111.35  3.000
 MKP  N25  C21  C20  112.60  3.000
 MKP  C18  C21  C20  107.96  3.000
 MKP  C19  C21  C20  107.99  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
 MKP  CONST_03  C2   C11  C8   C4     0.00   0.0  0
 MKP  CONST_04  C2   C1   C10  C4     0.00   0.0  0
 MKP  CONST_05  N22  C13  C12  C5     0.00   0.0  0
 MKP  CONST_06  N22  C6   C9   C5     0.00   0.0  0
 MKP  CONST_08  C12  C13  N22  C6     0.00   0.0  0
 MKP  CONST_09  C12  C5   C9   C6     0.00   0.0  0
 MKP  CONST_11  N23  C14  C3   C7     0.00   0.0  0
 MKP  CONST_12  C14  N23  O29  C7     0.00   0.0  0
 MKP  CONST_13  N22  C6   C9   C8   180.00   0.0  0
 MKP  CONST_14  C12  C5   C9   C8   180.00   0.0  0
 MKP  CONST_15  C1   C2   C11  C8     0.00   0.0  0
 MKP  CONST_16  C1   C10  C4   C8     0.00   0.0  0
 MKP  CONST_17  C9   C8   C4   C10  180.00   0.0  0
 MKP  CONST_18  C11  C8   C4   C10    0.00   0.0  0
 MKP  CONST_19  C11  C2   C1   C10    0.00   0.0  0
 MKP  CONST_20  C9   C6   N22  C13    0.00   0.0  0
 MKP  CONST_21  C9   C5   C12  C13    0.00   0.0  0
 MKP  CONST_22  O29  C7   C3   C14    0.00   0.0  0
 MKP  CONST_23  C9   C8   C11  C2   180.00   0.0  0
 MKP  CONST_24  O29  N23  C14  C3     0.00   0.0  0
 MKP  CONST_25  N23  O29  C7   C3     0.00   0.0  0
 MKP  CONST_26  N24  C15  N25  C13    0.00   0.0  0
 MKP  CONST_27  C15  N24  C12  C13    0.00   0.0  0
 MKP  CONST_28  C12  C13  N25  C15    0.00   0.0  0
 MKP  CONST_29  N25  C15  N24  C12    0.00   0.0  0
 MKP  CONST_30  N25  C13  C12  N24    0.00   0.0  0
 MKP  CONST_31  C17  C11  C8   C4   180.00   0.0  0
 MKP  CONST_32  N26  C14  C3   C7   180.00   0.0  0
 MKP  CONST_33  C16  C10  C4   C8   180.00   0.0  0
 MKP  CONST_34  C9   C8   C11  C17    0.00   0.0  0
 MKP  CONST_35  C1   C2   C11  C17  180.00   0.0  0
 MKP  CONST_36  C2   C1   C10  C16  180.00   0.0  0
 MKP  CONST_37  O29  N23  C14  N26  180.00   0.0  0
 MKP  CONST_38  O27  C15  N25  C13  180.00   0.0  0
 MKP  CONST_39  N24  C15  N25  C21  180.00   0.0  0
 MKP  CONST_40  C12  C13  N25  C21  180.00   0.0  0
 MKP  CONST_41  O27  C15  N24  C12  180.00   0.0  0
 MKP  CONST_42  H11  C1   C10  C4   180.00   0.0  0
 MKP  CONST_43  H3   C6   C9   C5   180.00   0.0  0
 MKP  CONST_44  H2   C5   C9   C6   180.00   0.0  0
 MKP  CONST_45  H18  C2   C11  C8   180.00   0.0  0
 MKP  CONST_46  H1   C4   C10  C1   180.00   0.0  0
 MKP  CONST_47  H4   C7   C3   C14  180.00   0.0  0
 MKP  CONST_48  H19  C3   C14  N23  180.00   0.0  0
 MKP  CONST_49  H20  N24  C12  C13  180.00   0.0  0
 MKP  CONST_50  C14  N26  C16  C10  180.00   0.0  0
 MKP  CONST_51  C3   C14  N26  C16    0.00   0.0  0
 MKP  CONST_52  N23  C14  N26  C16  180.00   0.0  0
 MKP  CONST_53  O27  C15  N25  C21    0.00   0.0  0
 MKP  CONST_54  H21  N26  C14  C3   180.00   0.0  0
 MKP  CONST_55  O28  C16  N26  C14    0.00   0.0  0
 MKP  Var_01    O28  C16  C10  C4   -23.76  30.0  2
 MKP  Var_02    C19  C21  N25  C13  -60.65  30.0  2
 MKP  Var_03    H5   C17  C11  C8    81.40  30.0  2
 MKP  Var_04    H15  C19  C21  N25  -59.15  30.0  3
 MKP  Var_05    H12  C18  C21  N25  178.71  30.0  3
 MKP  Var_06    H8   C20  C21  N25   62.33  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
 MKP  plan-1  C7   0.020
 MKP  plan-1  C14  0.020
 MKP  plan-1  C3   0.020
 MKP  plan-1  N23  0.020
 MKP  plan-1  N26  0.020
 MKP  plan-1  O29  0.020
 MKP  plan-1  H4   0.020
 MKP  plan-1  H19  0.020
 MKP  plan-2  C4   0.020
 MKP  plan-2  C8   0.020
 MKP  plan-2  C10  0.020
 MKP  plan-2  C1   0.020
 MKP  plan-2  C11  0.020
 MKP  plan-2  C16  0.020
 MKP  plan-2  C2   0.020
 MKP  plan-2  C9   0.020
 MKP  plan-2  H1   0.020
 MKP  plan-2  H11  0.020
 MKP  plan-2  H18  0.020
 MKP  plan-2  C17  0.020
 MKP  plan-3  C5   0.020
 MKP  plan-3  C6   0.020
 MKP  plan-3  C8   0.020
 MKP  plan-3  C13  0.020
 MKP  plan-3  C15  0.020
 MKP  plan-3  C12  0.020
 MKP  plan-3  C9   0.020
 MKP  plan-3  N22  0.020
 MKP  plan-3  N24  0.020
 MKP  plan-3  N25  0.020
 MKP  plan-3  H2   0.020
 MKP  plan-3  H3   0.020
 MKP  plan-3  H20  0.020
 MKP  plan-3  O27  0.020
 MKP  plan-3  C21  0.020
 MKP  plan-4  C10  0.020
 MKP  plan-4  C14  0.020
 MKP  plan-4  C16  0.020
 MKP  plan-4  N26  0.020
 MKP  plan-4  O28  0.020
 MKP  plan-4  H21  0.020

