# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 22:04:30 2021
#   Inital geometry file: a 123 line input string
#   Ligand name: ~{N}-(2-morpholin-4-yl-1,3-benzoxazol-6-yl)-6-pyridin-4-yl-pyridine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Nc1ccc2nc(oc2c1)N3CCOCC3)c4cccc(n4)c5ccncc5
#
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
 FJ9  FJ9  ~{N}-(2-morpholin-4-yl-1,3-benzoxazol-6-yl)-6-pyridin-4-yl-pyridine-2-carboxamide  ligand  49  30  .  2022-03-18  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FJ9
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
 FJ9  C4   C  CR16  0  -0.327  73.7727   -9.0033  21.5026
 FJ9  C5   C  CR16  0  -0.136  74.2333   -7.6986  21.5192
 FJ9  C6   C  CR16  0  -0.295  75.1122   -7.2749  20.5348
 FJ9  C7   C  CR6   0   0.158  73.7508  -11.2612  20.4006
 FJ9  C8   C  CR16  0  -0.353  73.7490  -11.9333  19.1811
 FJ9  C15  C  CR6   0   0.368  77.5865   -8.8080  16.5254
 FJ9  C17  C  CR16  0  -0.360  77.7396  -10.0439  15.8784
 FJ9  C20  C  CR56  0   0.373  79.0649   -7.8815  14.9616
 FJ9  C21  C  CR16  0  -0.427  78.2664   -7.6758  16.0612
 FJ9  C26  C  CH2   0  -0.326  81.2850   -5.5286  12.4543
 FJ9  O16  O  O     0  -0.461  76.8865   -6.6540  18.4213
 FJ9  C1   C  CR6   0   0.133  75.4858   -8.1941  19.5654
 FJ9  C3   C  CR6   0   0.255  74.2069   -9.8583  20.4897
 FJ9  C12  C  CR16  0  -0.383  73.3145  -11.9643  21.5198
 FJ9  C11  C  CR16  0  -0.059  72.9002  -13.2786  21.3690
 FJ9  N10  N  N     0  -0.402  72.8892  -13.9171  20.2056
 FJ9  C9   C  CR16  0  -0.057  73.3077  -13.2454  19.1384
 FJ9  N2   N  N     0  -0.479  75.0420   -9.4420  19.5467
 FJ9  N14  N  NH1   0  -0.756  76.7303   -8.7923  17.6294
 FJ9  O24  O  O     0  -0.474  79.8291   -6.9597  14.3087
 FJ9  C23  C  CR5   0   0.754  80.4184   -7.6522  13.3050
 FJ9  N22  N  N     0  -0.522  80.1049   -8.9097  13.2417
 FJ9  C19  C  CR56  0   0.162  79.2382   -9.0915  14.3015
 FJ9  C18  C  CR16  0  -0.326  78.5574  -10.2054  14.7707
 FJ9  N25  N  NT    0  -0.542  81.2710   -6.9835  12.5180
 FJ9  C30  C  CH2   0  -0.320  81.7855   -7.6514  11.3325
 FJ9  C29  C  CH2   0  -0.193  83.1383   -7.0679  10.9730
 FJ9  O28  O  O2    0  -0.481  83.0788   -5.6668  10.8308
 FJ9  C27  C  CH2   0  -0.192  82.6654   -5.0604  12.0334
 FJ9  H1   H  HCR6  0   0.283  73.0759   -9.3422  22.2564
 FJ9  H2   H  HCR6  0   0.287  73.9052   -7.0160  22.2910
 FJ9  H3   H  HCR6  0   0.282  75.4928   -6.2642  20.5192
 FJ9  H4   H  HCR6  0   0.269  74.0717  -11.4437  18.2731
 FJ9  H5   H  HCR6  0   0.269  77.1991  -10.9032  16.2577
 FJ9  H6   H  HCR6  0   0.295  78.1746   -6.7075  16.5256
 FJ9  H8   H  HCH2  0   0.275  81.0531   -5.0989  13.4264
 FJ9  H9   H  HCR6  0   0.272  73.3092  -11.5190  22.5056
 FJ9  H10  H  HCR6  0   0.269  72.5667  -13.8390  22.2352
 FJ9  H11  H  HCR6  0   0.268  73.2905  -13.7768  18.1935
 FJ9  H12  H  HNH1  0   0.419  76.2632   -9.6640  17.8485
 FJ9  H13  H  HCR6  0   0.264  78.6547  -11.1718  14.2949
 FJ9  H14  H  HCH2  0   0.244  81.0833   -7.5337  10.4992
 FJ9  H15  H  HCH2  0   0.273  81.8920   -8.7159  11.5317
 FJ9  H16  H  HCH2  0   0.213  83.8708   -7.3458  11.7435
 FJ9  H17  H  HCH2  0   0.250  83.4719   -7.4846  10.0224
 FJ9  H18  H  HCH2  0   0.214  83.3828   -5.2720  12.8380
 FJ9  H19  H  HCH2  0   0.250  82.6476   -3.9822  11.8718
 FJ9  C13  C  C     0   0.526  76.4427   -7.7891  18.4787
 FJ9  H7   H  HCH2  0   0.247  80.5315   -5.1753  11.7407

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
 FJ9  C29  C30  single    1.516  0.020  1.516
 FJ9  C29  O28  single    1.410  0.020  1.410
 FJ9  C30  N25  single    1.455  0.020  1.455
 FJ9  O28  C27  single    1.409  0.020  1.409
 FJ9  N25  C26  single    1.456  0.020  1.456
 FJ9  N25  C23  single    1.339  0.020  1.339
 FJ9  C27  C26  single    1.517  0.020  1.517
 FJ9  N22  C23  aromatic  1.297  0.020  1.297
 FJ9  N22  C19  aromatic  1.381  0.020  1.381
 FJ9  C23  O24  aromatic  1.354  0.020  1.354
 FJ9  C19  C18  aromatic  1.387  0.020  1.387
 FJ9  C19  C20  aromatic  1.389  0.020  1.389
 FJ9  O24  C20  aromatic  1.364  0.020  1.364
 FJ9  C18  C17  aromatic  1.386  0.020  1.386
 FJ9  C20  C21  aromatic  1.374  0.020  1.374
 FJ9  C17  C15  aromatic  1.403  0.020  1.403
 FJ9  C21  C15  aromatic  1.400  0.020  1.400
 FJ9  C15  N14  single    1.397  0.020  1.397
 FJ9  N14  C13  single    1.346  0.020  1.346
 FJ9  O16  C13  double    1.220  0.020  1.220
 FJ9  C13  C1   single    1.504  0.020  1.504
 FJ9  C1   N2   aromatic  1.325  0.020  1.325
 FJ9  C1   C6   aromatic  1.387  0.020  1.387
 FJ9  N2   C3   aromatic  1.327  0.020  1.327
 FJ9  C8   C9   aromatic  1.385  0.020  1.385
 FJ9  C8   C7   aromatic  1.392  0.020  1.392
 FJ9  C9   N10  aromatic  1.329  0.020  1.329
 FJ9  C6   C5   aromatic  1.386  0.020  1.386
 FJ9  C3   C7   single    1.478  0.020  1.478
 FJ9  C3   C4   aromatic  1.395  0.020  1.395
 FJ9  C7   C12  aromatic  1.392  0.020  1.392
 FJ9  N10  C11  aromatic  1.327  0.020  1.327
 FJ9  C5   C4   aromatic  1.384  0.020  1.384
 FJ9  C12  C11  aromatic  1.386  0.020  1.386
 FJ9  C4   H1   single    0.930  0.020  1.080
 FJ9  C5   H2   single    0.930  0.020  1.080
 FJ9  C6   H3   single    0.930  0.020  1.080
 FJ9  C8   H4   single    0.930  0.020  1.080
 FJ9  C17  H5   single    0.930  0.020  1.080
 FJ9  C21  H6   single    0.930  0.020  1.080
 FJ9  C26  H7   single    0.970  0.020  1.090
 FJ9  C26  H8   single    0.970  0.020  1.090
 FJ9  C12  H9   single    0.930  0.020  1.080
 FJ9  C11  H10  single    0.930  0.020  1.080
 FJ9  C9   H11  single    0.930  0.020  1.080
 FJ9  N14  H12  single    0.860  0.020  1.020
 FJ9  C18  H13  single    0.930  0.020  1.080
 FJ9  C30  H14  single    0.970  0.020  1.090
 FJ9  C30  H15  single    0.970  0.020  1.090
 FJ9  C29  H16  single    0.970  0.020  1.090
 FJ9  C29  H17  single    0.970  0.020  1.090
 FJ9  C27  H18  single    0.970  0.020  1.090
 FJ9  C27  H19  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
 FJ9  H1   C4   C3   120.99  3.000
 FJ9  H1   C4   C5   120.12  3.000
 FJ9  C3   C4   C5   118.88  3.000
 FJ9  H2   C5   C6   120.42  3.000
 FJ9  H2   C5   C4   120.18  3.000
 FJ9  C6   C5   C4   119.40  3.000
 FJ9  H3   C6   C1   121.00  3.000
 FJ9  H3   C6   C5   121.31  3.000
 FJ9  C1   C6   C5   117.68  3.000
 FJ9  C12  C7   C3   121.86  3.000
 FJ9  C12  C7   C8   117.39  3.000
 FJ9  C3   C7   C8   120.75  3.000
 FJ9  H4   C8   C9   119.89  3.000
 FJ9  H4   C8   C7   121.11  3.000
 FJ9  C9   C8   C7   118.99  3.000
 FJ9  N14  C15  C21  123.41  3.000
 FJ9  N14  C15  C17  116.17  3.000
 FJ9  C21  C15  C17  120.42  3.000
 FJ9  H5   C17  C18  118.79  3.000
 FJ9  H5   C17  C15  118.85  3.000
 FJ9  C18  C17  C15  122.37  3.000
 FJ9  C19  C20  O24  106.94  3.000
 FJ9  O24  C20  C21  127.40  3.000
 FJ9  C19  C20  C21  125.66  3.000
 FJ9  H6   C21  C20  121.91  3.000
 FJ9  H6   C21  C15  122.84  3.000
 FJ9  C20  C21  C15  115.25  3.000
 FJ9  H8   C26  H7   107.93  3.000
 FJ9  H8   C26  C27  108.66  3.000
 FJ9  H7   C26  C27  110.20  3.000
 FJ9  H8   C26  N25  110.69  3.000
 FJ9  H7   C26  N25  110.11  3.000
 FJ9  C27  C26  N25  109.22  3.000
 FJ9  N2   C1   C13  117.18  3.000
 FJ9  N2   C1   C6   122.95  3.000
 FJ9  C13  C1   C6   119.87  3.000
 FJ9  N2   C3   C7   116.70  3.000
 FJ9  C7   C3   C4   121.98  3.000
 FJ9  N2   C3   C4   121.32  3.000
 FJ9  H9   C12  C11  119.20  3.000
 FJ9  H9   C12  C7   121.76  3.000
 FJ9  C11  C12  C7   119.02  3.000
 FJ9  H10  C11  N10  116.69  3.000
 FJ9  H10  C11  C12  119.67  3.000
 FJ9  N10  C11  C12  123.64  3.000
 FJ9  C9   N10  C11  117.27  3.000
 FJ9  H11  C9   N10  116.56  3.000
 FJ9  H11  C9   C8   119.75  3.000
 FJ9  N10  C9   C8   123.68  3.000
 FJ9  C3   N2   C1   119.77  3.000
 FJ9  H12  N14  C15  116.35  3.000
 FJ9  H12  N14  C13  113.99  3.000
 FJ9  C15  N14  C13  129.65  3.000
 FJ9  C23  O24  C20  104.65  3.000
 FJ9  N25  C23  N22  127.53  3.000
 FJ9  N22  C23  O24  115.25  3.000
 FJ9  N25  C23  O24  117.21  3.000
 FJ9  C19  N22  C23  103.99  3.000
 FJ9  C18  C19  N22  132.31  3.000
 FJ9  C18  C19  C20  118.52  3.000
 FJ9  N22  C19  C20  109.17  3.000
 FJ9  H13  C18  C19  121.64  3.000
 FJ9  H13  C18  C17  120.57  3.000
 FJ9  C19  C18  C17  117.79  3.000
 FJ9  C30  N25  C23  118.35  3.000
 FJ9  C23  N25  C26  122.05  3.000
 FJ9  C30  N25  C26  114.81  3.000
 FJ9  H15  C30  H14  107.87  3.000
 FJ9  H15  C30  C29  109.42  3.000
 FJ9  H14  C30  C29  110.49  3.000
 FJ9  H15  C30  N25  109.54  3.000
 FJ9  H14  C30  N25  110.10  3.000
 FJ9  C29  C30  N25  109.39  3.000
 FJ9  H17  C29  H16  108.10  3.000
 FJ9  H17  C29  O28  107.75  3.000
 FJ9  H16  C29  O28  110.50  3.000
 FJ9  H17  C29  C30  109.43  3.000
 FJ9  H16  C29  C30  109.34  3.000
 FJ9  O28  C29  C30  111.64  3.000
 FJ9  C27  O28  C29  110.74  3.000
 FJ9  H19  C27  H18  108.04  3.000
 FJ9  H19  C27  O28  107.70  3.000
 FJ9  H18  C27  O28  110.53  3.000
 FJ9  H19  C27  C26  109.35  3.000
 FJ9  H18  C27  C26  109.36  3.000
 FJ9  O28  C27  C26  111.78  3.000
 FJ9  N14  C13  C1   113.04  3.000
 FJ9  C1   C13  O16  121.07  3.000
 FJ9  N14  C13  O16  125.89  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
 FJ9  CONST_01  C1   N2   C3   C4     0.00   0.0  0
 FJ9  CONST_04  C1   C6   C5   C4     0.00   0.0  0
 FJ9  CONST_05  N2   C1   C6   C5     0.00   0.0  0
 FJ9  CONST_06  N2   C3   C4   C5     0.00   0.0  0
 FJ9  CONST_07  C7   C3   C4   C5   180.00   0.0  0
 FJ9  CONST_08  C3   N2   C1   C6     0.00   0.0  0
 FJ9  CONST_09  C3   C4   C5   C6     0.00   0.0  0
 FJ9  CONST_10  N10  C9   C8   C7     0.00   0.0  0
 FJ9  CONST_11  C1   N2   C3   C7   180.00   0.0  0
 FJ9  CONST_12  N10  C11  C12  C7     0.00   0.0  0
 FJ9  CONST_13  C11  N10  C9   C8     0.00   0.0  0
 FJ9  CONST_15  C11  C12  C7   C8     0.00   0.0  0
 FJ9  CONST_16  C19  C18  C17  C15    0.00   0.0  0
 FJ9  CONST_17  C19  C20  C21  C15    0.00   0.0  0
 FJ9  CONST_18  O24  C20  C21  C15  180.00   0.0  0
 FJ9  CONST_19  N22  C19  C18  C17  180.00   0.0  0
 FJ9  CONST_20  C20  C19  C18  C17    0.00   0.0  0
 FJ9  CONST_21  C20  C21  C15  C17    0.00   0.0  0
 FJ9  CONST_22  C23  N22  C19  C20    0.00   0.0  0
 FJ9  CONST_23  N22  C23  O24  C20    0.00   0.0  0
 FJ9  CONST_24  N22  C19  C20  C21  180.00   0.0  0
 FJ9  CONST_25  C18  C19  C20  C21    0.00   0.0  0
 FJ9  CONST_26  C23  O24  C20  C21  180.00   0.0  0
 FJ9  CONST_27  C18  C17  C15  C21    0.00   0.0  0
 FJ9  CONST_28  C9   C8   C7   C3   180.00   0.0  0
 FJ9  CONST_29  C11  C12  C7   C3   180.00   0.0  0
 FJ9  CONST_30  C9   C8   C7   C12    0.00   0.0  0
 FJ9  CONST_32  C9   N10  C11  C12    0.00   0.0  0
 FJ9  CONST_33  C19  N22  C23  O24    0.00   0.0  0
 FJ9  CONST_34  N22  C19  C20  O24    0.00   0.0  0
 FJ9  CONST_35  C18  C19  C20  O24  180.00   0.0  0
 FJ9  CONST_36  C18  C19  N22  C23  180.00   0.0  0
 FJ9  CONST_37  C19  C20  O24  C23    0.00   0.0  0
 FJ9  CONST_38  N25  C23  O24  C20  180.00   0.0  0
 FJ9  CONST_39  N25  C23  N22  C19  180.00   0.0  0
 FJ9  CONST_40  C13  C1   C6   C5   180.00   0.0  0
 FJ9  CONST_41  C3   N2   C1   C13  180.00   0.0  0
 FJ9  CONST_42  N14  C15  C21  C20  180.00   0.0  0
 FJ9  CONST_43  C18  C17  C15  N14  180.00   0.0  0
 FJ9  CONST_44  H3   C6   C5   C4   180.00   0.0  0
 FJ9  CONST_45  H1   C4   C5   C6   180.00   0.0  0
 FJ9  CONST_46  H11  C9   C8   C7   180.00   0.0  0
 FJ9  CONST_47  H10  C11  C12  C7   180.00   0.0  0
 FJ9  CONST_48  H9   C12  C7   C8   180.00   0.0  0
 FJ9  CONST_49  H13  C18  C17  C15  180.00   0.0  0
 FJ9  CONST_50  H6   C21  C15  C17  180.00   0.0  0
 FJ9  CONST_51  H5   C17  C15  C21  180.00   0.0  0
 FJ9  CONST_52  H2   C5   C6   C1   180.00   0.0  0
 FJ9  CONST_53  H4   C8   C7   C3     0.00   0.0  0
 FJ9  CONST_54  C1   C13  N14  C15  180.00   0.0  0
 FJ9  CONST_55  C17  C15  N14  C13  180.00   0.0  0
 FJ9  CONST_56  C21  C15  N14  C13    0.00   0.0  0
 FJ9  CONST_57  H12  N14  C15  C17    0.00   0.0  0
 FJ9  CONST_58  O16  C13  N14  C15    0.00   0.0  0
 FJ9  Var_01    C29  C30  N25  C26   50.67  30.0  1
 FJ9  Var_02    N22  C23  N25  C26  163.68  30.0  2
 FJ9  Var_03    C27  C26  N25  C23  154.39  30.0  1
 FJ9  Var_04    O28  C29  C30  N25  -54.31  30.0  1
 FJ9  Var_05    O28  C27  C26  N25   54.28  30.0  1
 FJ9  Var_06    N14  C13  C1   C6   178.78  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
 FJ9  plan-1  C7   0.020
 FJ9  plan-1  C8   0.020
 FJ9  plan-1  C3   0.020
 FJ9  plan-1  C12  0.020
 FJ9  plan-1  C11  0.020
 FJ9  plan-1  N10  0.020
 FJ9  plan-1  C9   0.020
 FJ9  plan-1  H4   0.020
 FJ9  plan-1  H9   0.020
 FJ9  plan-1  H10  0.020
 FJ9  plan-1  H11  0.020
 FJ9  plan-2  C4   0.020
 FJ9  plan-2  C5   0.020
 FJ9  plan-2  C6   0.020
 FJ9  plan-2  C7   0.020
 FJ9  plan-2  C1   0.020
 FJ9  plan-2  C3   0.020
 FJ9  plan-2  N2   0.020
 FJ9  plan-2  H1   0.020
 FJ9  plan-2  H2   0.020
 FJ9  plan-2  H3   0.020
 FJ9  plan-2  C13  0.020
 FJ9  plan-3  C15  0.020
 FJ9  plan-3  C17  0.020
 FJ9  plan-3  C20  0.020
 FJ9  plan-3  C21  0.020
 FJ9  plan-3  N14  0.020
 FJ9  plan-3  O24  0.020
 FJ9  plan-3  C23  0.020
 FJ9  plan-3  N22  0.020
 FJ9  plan-3  C19  0.020
 FJ9  plan-3  C18  0.020
 FJ9  plan-3  N25  0.020
 FJ9  plan-3  H5   0.020
 FJ9  plan-3  H6   0.020
 FJ9  plan-3  H13  0.020
 FJ9  plan-4  C15  0.020
 FJ9  plan-4  O16  0.020
 FJ9  plan-4  C1   0.020
 FJ9  plan-4  N14  0.020
 FJ9  plan-4  H12  0.020
 FJ9  plan-4  C13  0.020

