# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 10:54:46 2022
#   Inital geometry file: a 104 line input string
#   Ligand name: N-(1,3-benzoxazol-2-yl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Nc1oc2ccccc2n1)N3CCN(CC3)C(=O)c4occc4
#
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
 Y0J  Y0J  N-(1,3-benzoxazol-2-yl)-4-(furan-2-carbonyl)piperazine-1-carboxamide  ligand  41  25  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Y0J
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
 Y0J  N1   N  N     0  -0.488  -15.3406  19.6758  25.4297
 Y0J  N3   N  NT    0  -0.472  -19.1563  13.5139  25.6907
 Y0J  C4   C  CR16  0  -0.262  -12.4957  21.7900  26.5505
 Y0J  C5   C  CR16  0  -0.272  -12.1920  21.0553  27.6995
 Y0J  C6   C  CR16  0  -0.336  -12.9160  19.9190  28.0483
 Y0J  C7   C  CR56  0   0.341  -13.9332  19.5776  27.1861
 Y0J  C8   C  CH2   0  -0.317  -18.0814  15.5919  25.0219
 Y0J  C10  C  C     0   0.497  -20.0939  12.6845  25.1803
 Y0J  C13  C  CR15  0  -0.335  -23.1199  11.4669  26.8767
 Y0J  C15  C  CH2   0  -0.323  -18.9106  13.8056  27.0909
 Y0J  C    C  C     0   0.734  -17.1674  16.9433  26.9140
 Y0J  O    O  O     0  -0.484  -17.0137  17.1646  28.0989
 Y0J  C1   C  CR5   0   0.711  -15.5917  18.6677  26.1925
 Y0J  C11  C  CR5   0   0.210  -21.2780  12.3541  25.9984
 Y0J  C12  C  CR15  0  -0.314  -22.0624  11.2455  25.9524
 Y0J  C14  C  CR15  0   0.015  -22.9048  12.6990  27.3998
 Y0J  C16  C  CH2   0  -0.287  -18.9034  15.3054  27.3144
 Y0J  C2   C  CR56  0   0.169  -14.2610  20.2912  26.0382
 Y0J  C3   C  CR16  0  -0.326  -13.5319  21.4237  25.7008
 Y0J  C9   C  CH2   0  -0.306  -18.1289  14.0792  24.8420
 Y0J  N2   N  NT    0  -0.510  -17.9465  15.9479  26.4255
 Y0J  O1   O  O     0  -0.434  -14.7992  18.5262  27.2658
 Y0J  O2   O  O     0  -0.469  -20.0213  12.2099  24.0549
 Y0J  O3   O  O     0  -0.404  -21.7947  13.2445  26.8754
 Y0J  H2   H  HCR6  0   0.259  -11.9070  22.6674  26.3173
 Y0J  H3   H  HCR6  0   0.261  -11.3760  21.3753  28.3334
 Y0J  H4   H  HCR6  0   0.276  -12.6868  19.3449  28.9357
 Y0J  H5   H  HCH2  0   0.256  -18.9892  16.0377  24.6025
 Y0J  H6   H  HCH2  0   0.270  -17.2294  15.9543  24.4510
 Y0J  H12  H  HCH2  0   0.283  -19.6429  13.3379  27.7398
 Y0J  H13  H  HCH2  0   0.260  -17.9340  13.3899  27.3590
 Y0J  H9   H  HCR5  0   0.271  -21.9003  10.3742  25.3390
 Y0J  H11  H  HCR5  0   0.287  -23.4418  13.2948  28.1203
 Y0J  H14  H  HCH2  0   0.249  -19.9056  15.7042  27.1252
 Y0J  H15  H  HCH2  0   0.277  -18.6417  15.5190  28.3464
 Y0J  H1   H  HCR6  0   0.262  -13.7642  21.9985  24.8142
 Y0J  H7   H  HCH2  0   0.281  -18.3344  13.8527  23.7994
 Y0J  H8   H  HCH2  0   0.253  -17.1573  13.6443  25.0978
 Y0J  N    N  NH1   0  -0.791  -16.5366  17.7222  25.9412
 Y0J  H10  H  HCR5  0   0.271  -23.9325  10.8011  27.1163
 Y0J  H    H  HNH1  0   0.437  -16.9641  17.8271  25.0324

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
 Y0J  O    C    double    1.215  0.020  1.215
 Y0J  N    C    single    1.397  0.020  1.397
 Y0J  C1   N    single    1.360  0.020  1.360
 Y0J  C1   N1   aromatic  1.289  0.020  1.289
 Y0J  N1   C2   aromatic  1.384  0.020  1.384
 Y0J  C2   C3   aromatic  1.389  0.020  1.389
 Y0J  C3   C4   aromatic  1.389  0.020  1.389
 Y0J  C4   C5   aromatic  1.397  0.020  1.397
 Y0J  C5   C6   aromatic  1.392  0.020  1.392
 Y0J  C6   C7   aromatic  1.376  0.020  1.376
 Y0J  C2   C7   aromatic  1.391  0.020  1.391
 Y0J  C7   O1   aromatic  1.364  0.020  1.364
 Y0J  O1   C1   aromatic  1.342  0.020  1.342
 Y0J  C    N2   single    1.355  0.020  1.355
 Y0J  N2   C8   single    1.454  0.020  1.454
 Y0J  C8   C9   single    1.524  0.020  1.524
 Y0J  C9   N3   single    1.448  0.020  1.448
 Y0J  N3   C10  single    1.352  0.020  1.352
 Y0J  C10  O2   double    1.224  0.020  1.224
 Y0J  C11  C10  single    1.477  0.020  1.477
 Y0J  C11  C12  aromatic  1.359  0.020  1.359
 Y0J  C12  C13  aromatic  1.422  0.020  1.422
 Y0J  C13  C14  aromatic  1.356  0.020  1.356
 Y0J  C14  O3   aromatic  1.343  0.020  1.343
 Y0J  O3   C11  aromatic  1.352  0.020  1.352
 Y0J  C15  N3   single    1.451  0.020  1.451
 Y0J  C16  C15  single    1.516  0.020  1.516
 Y0J  N2   C16  single    1.456  0.020  1.456
 Y0J  C4   H2   single    0.930  0.020  1.080
 Y0J  C5   H3   single    0.930  0.020  1.080
 Y0J  C6   H4   single    0.930  0.020  1.080
 Y0J  C8   H5   single    0.970  0.020  1.090
 Y0J  C8   H6   single    0.970  0.020  1.090
 Y0J  C13  H10  single    0.930  0.020  1.080
 Y0J  C15  H12  single    0.970  0.020  1.090
 Y0J  C15  H13  single    0.970  0.020  1.090
 Y0J  N    H    single    0.860  0.020  1.020
 Y0J  C12  H9   single    0.930  0.020  1.080
 Y0J  C14  H11  single    0.930  0.020  1.080
 Y0J  C16  H14  single    0.970  0.020  1.090
 Y0J  C16  H15  single    0.970  0.020  1.090
 Y0J  C3   H1   single    0.930  0.020  1.080
 Y0J  C9   H7   single    0.970  0.020  1.090
 Y0J  C9   H8   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
 Y0J  C2   N1   C1   103.86  3.000
 Y0J  C9   N3   C15  111.53  3.000
 Y0J  C15  N3   C10  127.23  3.000
 Y0J  C9   N3   C10  120.70  3.000
 Y0J  H2   C4   C3   119.20  3.000
 Y0J  H2   C4   C5   119.03  3.000
 Y0J  C3   C4   C5   121.76  3.000
 Y0J  H3   C5   C6   119.16  3.000
 Y0J  H3   C5   C4   119.36  3.000
 Y0J  C6   C5   C4   121.48  3.000
 Y0J  H4   C6   C7   122.61  3.000
 Y0J  H4   C6   C5   121.92  3.000
 Y0J  C7   C6   C5   115.47  3.000
 Y0J  O1   C7   C2   107.10  3.000
 Y0J  O1   C7   C6   128.58  3.000
 Y0J  C2   C7   C6   124.33  3.000
 Y0J  H6   C8   H5   108.23  3.000
 Y0J  H6   C8   N2   110.63  3.000
 Y0J  H5   C8   N2   110.30  3.000
 Y0J  H6   C8   C9   107.05  3.000
 Y0J  H5   C8   C9   109.46  3.000
 Y0J  N2   C8   C9   111.08  3.000
 Y0J  O2   C10  C11  118.06  3.000
 Y0J  C11  C10  N3   118.97  3.000
 Y0J  O2   C10  N3   122.96  3.000
 Y0J  H10  C13  C14  126.54  3.000
 Y0J  H10  C13  C12  127.53  3.000
 Y0J  C14  C13  C12  105.92  3.000
 Y0J  H13  C15  H12  106.98  3.000
 Y0J  H13  C15  C16  109.59  3.000
 Y0J  H12  C15  C16  109.97  3.000
 Y0J  H13  C15  N3   108.12  3.000
 Y0J  H12  C15  N3   112.11  3.000
 Y0J  C16  C15  N3   109.99  3.000
 Y0J  N2   C    O    123.92  3.000
 Y0J  N2   C    N    114.72  3.000
 Y0J  O    C    N    121.36  3.000
 Y0J  O1   C1   N    119.00  3.000
 Y0J  O1   C1   N1   116.16  3.000
 Y0J  N    C1   N1   124.73  3.000
 Y0J  O3   C11  C12  109.78  3.000
 Y0J  O3   C11  C10  121.22  3.000
 Y0J  C12  C11  C10  128.81  3.000
 Y0J  H9   C12  C11  126.29  3.000
 Y0J  H9   C12  C13  127.43  3.000
 Y0J  C11  C12  C13  106.28  3.000
 Y0J  H11  C14  O3   116.62  3.000
 Y0J  H11  C14  C13  132.92  3.000
 Y0J  O3   C14  C13  110.46  3.000
 Y0J  H15  C16  H14  108.24  3.000
 Y0J  H15  C16  N2   109.58  3.000
 Y0J  H14  C16  N2   109.59  3.000
 Y0J  H15  C16  C15  109.62  3.000
 Y0J  H14  C16  C15  109.29  3.000
 Y0J  N2   C16  C15  110.47  3.000
 Y0J  C3   C2   C7   119.69  3.000
 Y0J  C7   C2   N1   108.59  3.000
 Y0J  C3   C2   N1   131.73  3.000
 Y0J  H1   C3   C2   121.32  3.000
 Y0J  H1   C3   C4   121.42  3.000
 Y0J  C2   C3   C4   117.27  3.000
 Y0J  H8   C9   H7   108.02  3.000
 Y0J  H8   C9   C8   109.82  3.000
 Y0J  H7   C9   C8   109.02  3.000
 Y0J  H8   C9   N3   109.74  3.000
 Y0J  H7   C9   N3   110.30  3.000
 Y0J  C8   C9   N3   109.91  3.000
 Y0J  C16  N2   C    118.82  3.000
 Y0J  C16  N2   C8   114.86  3.000
 Y0J  C    N2   C8   125.52  3.000
 Y0J  C1   O1   C7   104.29  3.000
 Y0J  C14  O3   C11  107.55  3.000
 Y0J  H    N    C1   112.84  3.000
 Y0J  H    N    C    119.57  3.000
 Y0J  C1   N    C    124.94  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
 Y0J  CONST_01  C7   O1   C1   N1      0.00   0.0  0
 Y0J  CONST_02  C4   C3   C2   N1    180.00   0.0  0
 Y0J  CONST_03  C6   C7   C2   N1    180.00   0.0  0
 Y0J  CONST_04  O1   C7   C2   N1      0.00   0.0  0
 Y0J  CONST_05  C7   C2   C3   C4      0.00   0.0  0
 Y0J  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 Y0J  CONST_07  C2   C3   C4   C5      0.00   0.0  0
 Y0J  CONST_08  C2   C7   C6   C5      0.00   0.0  0
 Y0J  CONST_09  O1   C7   C6   C5    180.00   0.0  0
 Y0J  CONST_10  C3   C4   C5   C6      0.00   0.0  0
 Y0J  CONST_11  C3   C2   C7   C6      0.00   0.0  0
 Y0J  CONST_12  C1   O1   C7   C6    180.00   0.0  0
 Y0J  CONST_13  C1   N1   C2   C7      0.00   0.0  0
 Y0J  CONST_14  O3   C11  C12  C13     0.00   0.0  0
 Y0J  CONST_15  C11  O3   C14  C13     0.00   0.0  0
 Y0J  CONST_16  C3   C2   N1   C1    180.00   0.0  0
 Y0J  CONST_17  C2   C7   O1   C1      0.00   0.0  0
 Y0J  CONST_18  C14  C13  C12  C11     0.00   0.0  0
 Y0J  CONST_19  C14  O3   C11  C12     0.00   0.0  0
 Y0J  CONST_20  O3   C14  C13  C12     0.00   0.0  0
 Y0J  CONST_21  O1   C1   N1   C2      0.00   0.0  0
 Y0J  CONST_22  O1   C7   C2   C3    180.00   0.0  0
 Y0J  CONST_23  N    C1   O1   C7    180.00   0.0  0
 Y0J  CONST_24  C13  C12  C11  C10   180.00   0.0  0
 Y0J  CONST_25  C14  O3   C11  C10   180.00   0.0  0
 Y0J  CONST_26  C2   N1   C1   N     180.00   0.0  0
 Y0J  CONST_28  C9   N3   C10  C11   180.00   0.0  0
 Y0J  CONST_29  H1   C3   C2   N1      0.00   0.0  0
 Y0J  CONST_30  H4   C6   C5   C4    180.00   0.0  0
 Y0J  CONST_31  H2   C4   C5   C6    180.00   0.0  0
 Y0J  CONST_32  H3   C5   C6   C7    180.00   0.0  0
 Y0J  CONST_33  H10  C13  C12  C11   180.00   0.0  0
 Y0J  CONST_34  H11  C14  O3   C11   180.00   0.0  0
 Y0J  CONST_35  H9   C12  C13  C14   180.00   0.0  0
 Y0J  CONST_36  O    C    N2   C8    180.00   0.0  0
 Y0J  CONST_39  O2   C10  N3   C9      0.00   0.0  0
 Y0J  CONST_42  N2   C    N    C1    180.00   0.0  0
 Y0J  CONST_43  N    C    N2   C8      0.00   0.0  0
 Y0J  CONST_45  H    N    C1   N1      0.00   0.0  0
 Y0J  CONST_46  C1   N    C    O       0.00   0.0  0
 Y0J  Var_01    N2   C8   C9   N3     53.08  30.0  1
 Y0J  Var_02    N2   C16  C15  N3    -54.70  30.0  1
 Y0J  Var_03    C15  C16  N2   C8     51.27  30.0  1
 Y0J  Var_04    C15  N3   C9   C8    -59.52  30.0  1
 Y0J  Var_05    C9   N3   C15  C16    60.63  30.0  1
 Y0J  Var_06    C9   C8   N2   C16   -50.56  30.0  1
 Y0J  Var_07    C12  C11  C10  N3   -153.51  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
 Y0J  plan-1  C10  0.020
 Y0J  plan-1  C13  0.020
 Y0J  plan-1  C11  0.020
 Y0J  plan-1  C12  0.020
 Y0J  plan-1  C14  0.020
 Y0J  plan-1  O3   0.020
 Y0J  plan-1  H9   0.020
 Y0J  plan-1  H11  0.020
 Y0J  plan-1  H10  0.020
 Y0J  plan-2  N1   0.020
 Y0J  plan-2  C4   0.020
 Y0J  plan-2  C5   0.020
 Y0J  plan-2  C6   0.020
 Y0J  plan-2  C7   0.020
 Y0J  plan-2  C1   0.020
 Y0J  plan-2  C2   0.020
 Y0J  plan-2  C3   0.020
 Y0J  plan-2  O1   0.020
 Y0J  plan-2  H2   0.020
 Y0J  plan-2  H3   0.020
 Y0J  plan-2  H4   0.020
 Y0J  plan-2  H1   0.020
 Y0J  plan-2  N    0.020
 Y0J  plan-3  C8   0.020
 Y0J  plan-3  C    0.020
 Y0J  plan-3  O    0.020
 Y0J  plan-3  C1   0.020
 Y0J  plan-3  C16  0.020
 Y0J  plan-3  N2   0.020
 Y0J  plan-3  N    0.020
 Y0J  plan-3  H    0.020
 Y0J  plan-4  N3   0.020
 Y0J  plan-4  C10  0.020
 Y0J  plan-4  C15  0.020
 Y0J  plan-4  C11  0.020
 Y0J  plan-4  C9   0.020
 Y0J  plan-4  O2   0.020

