# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 02:55:50 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: N-tert-butyl-1-(1-{5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyridin-2-yl}piperidin-4-yl)-1H-imidazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)NC(=O)c1cncn1C2CCN(CC2)c3ccc(cn3)c4oc(nn4)C(F)(F)F
#
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
 5FJ  5FJ  N-tert-butyl-1-(1-{5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyridin-2-yl}piperidin-4-yl)-1H-imidazole-5-carboxamide  ligand  57  33  .  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_5FJ
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
 5FJ  C2   C  CT    0   1.078  -7.7067  -1.1529   2.1371
 5FJ  C41  C  C     0   0.522   5.5377   0.8379   0.2661
 5FJ  C45  C  CT    0   0.098   7.7620   1.9954   0.1323
 5FJ  C46  C  CH3   0  -0.683   9.1875   1.4493   0.1968
 5FJ  C50  C  CH3   0  -0.641   7.5575   2.7235  -1.1974
 5FJ  C11  C  CR16  0  -0.054  -2.9981   0.1447   0.1826
 5FJ  C14  C  CR6   0   0.554  -1.1535   0.0061  -1.1842
 5FJ  C15  C  CR16  0  -0.383  -1.7304  -1.0859  -1.8790
 5FJ  C17  C  CR16  0  -0.144  -2.9672  -1.5325  -1.5029
 5FJ  C20  C  CH2   0  -0.343   0.7525   1.4320  -0.6167
 5FJ  C23  C  CH2   0  -0.435   1.7550   0.6589   0.2344
 5FJ  C26  C  CH1   0  -0.084   2.7133  -0.1198  -0.6633
 5FJ  C28  C  CH2   0  -0.447   1.9462  -1.0113  -1.6369
 5FJ  F1   F  F     0  -0.290  -8.7940  -1.8970   1.9996
 5FJ  F3   F  F     0  -0.298  -8.0551   0.1305   2.0655
 5FJ  F4   F  F     0  -0.299  -7.1977  -1.3638   3.3505
 5FJ  C5   C  CR5   0   0.195  -6.7175  -1.4975   1.0753
 5FJ  N6   N  N     0  -0.266  -6.8060  -2.4065   0.1827
 5FJ  N7   N  N     0  -0.319  -5.6552  -2.3379  -0.5451
 5FJ  C8   C  CR5   0   0.512  -4.9438  -1.3824  -0.0355
 5FJ  O9   O  O     0  -0.413  -5.5754  -0.8088   1.0045
 5FJ  C10  C  CR6   0  -0.178  -3.6460  -0.9157  -0.4424
 5FJ  N13  N  N     0  -0.471  -1.8072   0.5843  -0.1685
 5FJ  N19  N  NT    0  -0.469   0.0513   0.5303  -1.5189
 5FJ  C31  C  CH2   0  -0.355   0.9669  -0.1424  -2.4223
 5FJ  N34  N  NR5   0  -0.471   3.6798  -0.8770   0.1282
 5FJ  C35  C  CR15  0   0.103   3.4843  -2.1098   0.6340
 5FJ  N37  N  N     0  -0.446   4.5145  -2.5407   1.3228
 5FJ  C38  C  CR15  0  -0.223   5.4268  -1.5403   1.2591
 5FJ  C40  C  CR5   0   0.183   4.9389  -0.4883   0.5239
 5FJ  O42  O  O     0  -0.490   4.8499   1.8435   0.1294
 5FJ  N43  N  NH1   0  -0.665   6.8795   0.8261   0.2352
 5FJ  C54  C  CH3   0  -0.646   7.5377   2.9476   1.3075
 5FJ  H1   H  HCH3  0   0.239   9.3728   0.9385   1.1439
 5FJ  H2   H  HCH3  0   0.239   9.3815   0.7456  -0.6153
 5FJ  H3   H  HCH3  0   0.243   9.9049   2.2647   0.1104
 5FJ  H4   H  HCH3  0   0.226   8.2944   3.5220  -1.2983
 5FJ  H5   H  HCH3  0   0.228   7.6840   2.0401  -2.0384
 5FJ  H6   H  HCH3  0   0.239   6.5679   3.1714  -1.2645
 5FJ  H7   H  HCR6  0   0.271  -3.4619   0.6679   1.0123
 5FJ  H8   H  HCR6  0   0.281  -1.2214  -1.5820  -2.6900
 5FJ  H9   H  HCR6  0   0.275  -3.4125  -2.3681  -2.0271
 5FJ  H10  H  HCH2  0   0.282   0.0410   1.9617   0.0076
 5FJ  H11  H  HCH2  0   0.253   1.2748   2.1750  -1.2258
 5FJ  H12  H  HCH2  0   0.262   2.3154   1.3529   0.8618
 5FJ  H13  H  HCH2  0   0.237   1.2208  -0.0313   0.8946
 5FJ  H14  H  HCH1  0   0.271   3.2862   0.5921  -1.2581
 5FJ  H15  H  HCH2  0   0.268   2.6364  -1.5073  -2.3223
 5FJ  H16  H  HCH2  0   0.245   1.3819  -1.7880  -1.1135
 5FJ  H17  H  HCH2  0   0.267   1.5129   0.6252  -2.9776
 5FJ  H18  H  HCH2  0   0.282   0.4356  -0.7287  -3.1660
 5FJ  H19  H  HCR5  0   0.290   2.5749  -2.6672   0.4719
 5FJ  H20  H  HCR5  0   0.269   6.3798  -1.6054   1.7637
 5FJ  H21  H  HNH1  0   0.405   7.3312  -0.0749   0.2274
 5FJ  H22  H  HCH3  0   0.229   8.2644   3.7606   1.2680
 5FJ  H23  H  HCH3  0   0.239   6.5430   3.3891   1.2908
 5FJ  H24  H  HCH3  0   0.229   7.6667   2.4272   2.2577

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
 5FJ  N7   N6   aromatic  1.363  0.020  1.363
 5FJ  N7   C8   aromatic  1.296  0.020  1.296
 5FJ  N6   C5   aromatic  1.277  0.020  1.277
 5FJ  C11  N13  aromatic  1.317  0.020  1.317
 5FJ  C11  C10  aromatic  1.391  0.020  1.391
 5FJ  N13  C14  aromatic  1.339  0.020  1.339
 5FJ  C8   C10  single    1.438  0.020  1.438
 5FJ  C8   O9   aromatic  1.345  0.020  1.345
 5FJ  C31  C28  single    1.527  0.020  1.527
 5FJ  C31  N19  single    1.452  0.020  1.452
 5FJ  C28  C26  single    1.527  0.020  1.527
 5FJ  C5   O9   aromatic  1.336  0.020  1.336
 5FJ  C5   C2   single    1.492  0.020  1.492
 5FJ  C10  C17  aromatic  1.402  0.020  1.402
 5FJ  F3   C2   single    1.332  0.020  1.332
 5FJ  C14  N19  single    1.356  0.020  1.356
 5FJ  C14  C15  aromatic  1.417  0.020  1.417
 5FJ  C2   F1   single    1.325  0.020  1.325
 5FJ  C2   F4   single    1.333  0.020  1.333
 5FJ  C35  N37  aromatic  1.312  0.020  1.312
 5FJ  C35  N34  aromatic  1.347  0.020  1.347
 5FJ  N19  C20  single    1.456  0.020  1.456
 5FJ  N37  C38  aromatic  1.355  0.020  1.355
 5FJ  C26  N34  single    1.461  0.020  1.461
 5FJ  C26  C23  single    1.527  0.020  1.527
 5FJ  N34  C40  aromatic  1.376  0.020  1.376
 5FJ  C17  C15  aromatic  1.368  0.020  1.368
 5FJ  C38  C40  aromatic  1.373  0.020  1.373
 5FJ  C40  C41  single    1.478  0.020  1.478
 5FJ  C20  C23  single    1.525  0.020  1.525
 5FJ  C41  N43  single    1.342  0.020  1.342
 5FJ  C41  O42  double    1.226  0.020  1.226
 5FJ  C50  C45  single    1.530  0.020  1.530
 5FJ  N43  C45  single    1.469  0.020  1.469
 5FJ  C46  C45  single    1.528  0.020  1.528
 5FJ  C45  C54  single    1.529  0.020  1.529
 5FJ  C46  H1   single    0.970  0.020  1.090
 5FJ  C46  H2   single    0.970  0.020  1.090
 5FJ  C46  H3   single    0.970  0.020  1.090
 5FJ  C50  H4   single    0.970  0.020  1.090
 5FJ  C50  H5   single    0.970  0.020  1.090
 5FJ  C50  H6   single    0.970  0.020  1.090
 5FJ  C11  H7   single    0.930  0.020  1.080
 5FJ  C15  H8   single    0.930  0.020  1.080
 5FJ  C17  H9   single    0.930  0.020  1.080
 5FJ  C20  H10  single    0.970  0.020  1.090
 5FJ  C20  H11  single    0.970  0.020  1.090
 5FJ  C23  H12  single    0.970  0.020  1.090
 5FJ  C23  H13  single    0.970  0.020  1.090
 5FJ  C26  H14  single    0.970  0.020  1.090
 5FJ  C28  H15  single    0.970  0.020  1.090
 5FJ  C28  H16  single    0.970  0.020  1.090
 5FJ  C31  H17  single    0.970  0.020  1.090
 5FJ  C31  H18  single    0.970  0.020  1.090
 5FJ  C35  H19  single    0.930  0.020  1.080
 5FJ  C38  H20  single    0.930  0.020  1.080
 5FJ  N43  H21  single    0.860  0.020  1.020
 5FJ  C54  H22  single    0.970  0.020  1.090
 5FJ  C54  H23  single    0.970  0.020  1.090
 5FJ  C54  H24  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
 5FJ  C5   C2   F4   111.00  3.000
 5FJ  F4   C2   F3   107.55  3.000
 5FJ  C5   C2   F3   110.97  3.000
 5FJ  F4   C2   F1   108.61  3.000
 5FJ  F3   C2   F1   108.72  3.000
 5FJ  C5   C2   F1   109.92  3.000
 5FJ  N43  C41  O42  124.44  3.000
 5FJ  O42  C41  C40  121.88  3.000
 5FJ  N43  C41  C40  113.66  3.000
 5FJ  C54  C45  N43  110.72  3.000
 5FJ  C54  C45  C50  110.61  3.000
 5FJ  N43  C45  C50  111.07  3.000
 5FJ  C54  C45  C46  109.09  3.000
 5FJ  N43  C45  C46  105.85  3.000
 5FJ  C50  C45  C46  109.36  3.000
 5FJ  H3   C46  H2   107.84  3.000
 5FJ  H3   C46  H1   107.89  3.000
 5FJ  H2   C46  H1   108.26  3.000
 5FJ  H3   C46  C45  110.09  3.000
 5FJ  H2   C46  C45  111.39  3.000
 5FJ  H1   C46  C45  111.24  3.000
 5FJ  H6   C50  H5   108.41  3.000
 5FJ  H6   C50  H4   107.89  3.000
 5FJ  H5   C50  H4   107.99  3.000
 5FJ  H6   C50  C45  111.77  3.000
 5FJ  H5   C50  C45  110.88  3.000
 5FJ  H4   C50  C45  109.78  3.000
 5FJ  H7   C11  N13  115.43  3.000
 5FJ  H7   C11  C10  120.80  3.000
 5FJ  N13  C11  C10  123.77  3.000
 5FJ  N19  C14  N13  117.01  3.000
 5FJ  N19  C14  C15  122.59  3.000
 5FJ  N13  C14  C15  120.39  3.000
 5FJ  H8   C15  C17  118.91  3.000
 5FJ  H8   C15  C14  122.08  3.000
 5FJ  C17  C15  C14  119.01  3.000
 5FJ  H9   C17  C10  120.45  3.000
 5FJ  H9   C17  C15  119.41  3.000
 5FJ  C10  C17  C15  120.14  3.000
 5FJ  H11  C20  H10  107.59  3.000
 5FJ  H11  C20  N19  107.80  3.000
 5FJ  H10  C20  N19  110.07  3.000
 5FJ  H11  C20  C23  109.95  3.000
 5FJ  H10  C20  C23  110.94  3.000
 5FJ  N19  C20  C23  110.39  3.000
 5FJ  H13  C23  H12  107.76  3.000
 5FJ  H13  C23  C26  109.84  3.000
 5FJ  H12  C23  C26  109.90  3.000
 5FJ  H13  C23  C20  109.60  3.000
 5FJ  H12  C23  C20  109.64  3.000
 5FJ  C26  C23  C20  110.06  3.000
 5FJ  H14  C26  N34  106.64  3.000
 5FJ  H14  C26  C28  107.30  3.000
 5FJ  N34  C26  C28  112.04  3.000
 5FJ  H14  C26  C23  108.51  3.000
 5FJ  N34  C26  C23  111.17  3.000
 5FJ  C28  C26  C23  110.94  3.000
 5FJ  H16  C28  H15  107.70  3.000
 5FJ  H16  C28  C31  108.63  3.000
 5FJ  H15  C28  C31  109.95  3.000
 5FJ  H16  C28  C26  111.64  3.000
 5FJ  H15  C28  C26  110.36  3.000
 5FJ  C31  C28  C26  108.54  3.000
 5FJ  O9   C5   N6   112.91  3.000
 5FJ  O9   C5   C2   119.06  3.000
 5FJ  N6   C5   C2   128.03  3.000
 5FJ  N7   N6   C5   106.19  3.000
 5FJ  C8   N7   N6   106.90  3.000
 5FJ  C10  C8   O9   120.28  3.000
 5FJ  O9   C8   N7   111.14  3.000
 5FJ  C10  C8   N7   128.58  3.000
 5FJ  C8   O9   C5   102.86  3.000
 5FJ  C8   C10  C17  120.54  3.000
 5FJ  C17  C10  C11  116.72  3.000
 5FJ  C8   C10  C11  122.73  3.000
 5FJ  C14  N13  C11  119.96  3.000
 5FJ  C31  N19  C20  111.65  3.000
 5FJ  C20  N19  C14  120.97  3.000
 5FJ  C31  N19  C14  122.34  3.000
 5FJ  H18  C31  H17  105.99  3.000
 5FJ  H18  C31  N19  111.59  3.000
 5FJ  H17  C31  N19  107.80  3.000
 5FJ  H18  C31  C28  111.04  3.000
 5FJ  H17  C31  C28  109.90  3.000
 5FJ  N19  C31  C28  110.38  3.000
 5FJ  C40  N34  C35  106.46  3.000
 5FJ  C40  N34  C26  127.94  3.000
 5FJ  C35  N34  C26  125.59  3.000
 5FJ  H19  C35  N37  124.83  3.000
 5FJ  H19  C35  N34  122.60  3.000
 5FJ  N37  C35  N34  112.57  3.000
 5FJ  C38  N37  C35  105.15  3.000
 5FJ  H20  C38  C40  127.57  3.000
 5FJ  H20  C38  N37  121.82  3.000
 5FJ  C40  C38  N37  110.58  3.000
 5FJ  C38  C40  N34  105.23  3.000
 5FJ  C38  C40  C41  129.57  3.000
 5FJ  N34  C40  C41  125.05  3.000
 5FJ  H21  N43  C45  116.23  3.000
 5FJ  H21  N43  C41  117.14  3.000
 5FJ  C45  N43  C41  126.54  3.000
 5FJ  H24  C54  H23  108.36  3.000
 5FJ  H24  C54  H22  107.95  3.000
 5FJ  H23  C54  H22  107.81  3.000
 5FJ  H24  C54  C45  110.79  3.000
 5FJ  H23  C54  C45  112.02  3.000
 5FJ  H22  C54  C45  109.78  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
 5FJ  CONST_01  C15  C14  N13  C11     0.00   0.0  0
 5FJ  CONST_02  N7   C8   C10  C11   180.00   0.0  0
 5FJ  CONST_03  O9   C8   C10  C11     0.00   0.0  0
 5FJ  CONST_04  C15  C17  C10  C11     0.00   0.0  0
 5FJ  CONST_05  C10  C11  N13  C14     0.00   0.0  0
 5FJ  CONST_06  C10  C17  C15  C14     0.00   0.0  0
 5FJ  CONST_07  C8   C10  C17  C15   180.00   0.0  0
 5FJ  CONST_08  N13  C11  C10  C17     0.00   0.0  0
 5FJ  CONST_09  N7   C8   C10  C17     0.00   0.0  0
 5FJ  CONST_10  O9   C8   C10  C17   180.00   0.0  0
 5FJ  CONST_11  N13  C14  C15  C17     0.00   0.0  0
 5FJ  CONST_12  C8   N7   N6   C5      0.00   0.0  0
 5FJ  CONST_13  N7   C8   O9   C5      0.00   0.0  0
 5FJ  CONST_14  C10  C8   O9   C5    180.00   0.0  0
 5FJ  CONST_15  C10  C8   N7   N6    180.00   0.0  0
 5FJ  CONST_16  O9   C8   N7   N6      0.00   0.0  0
 5FJ  CONST_17  C8   O9   C5   N6      0.00   0.0  0
 5FJ  CONST_18  O9   C5   N6   N7      0.00   0.0  0
 5FJ  CONST_19  N13  C11  C10  C8    180.00   0.0  0
 5FJ  CONST_20  C38  N37  C35  N34     0.00   0.0  0
 5FJ  CONST_21  N37  C38  C40  N34     0.00   0.0  0
 5FJ  CONST_22  C40  C38  N37  C35     0.00   0.0  0
 5FJ  CONST_23  C38  C40  N34  C35     0.00   0.0  0
 5FJ  CONST_24  C40  N34  C35  N37     0.00   0.0  0
 5FJ  CONST_25  N19  C14  N13  C11   180.00   0.0  0
 5FJ  CONST_26  N19  C14  C15  C17   180.00   0.0  0
 5FJ  CONST_27  N37  C35  N34  C26   180.00   0.0  0
 5FJ  CONST_28  C38  C40  N34  C26   180.00   0.0  0
 5FJ  CONST_29  N7   N6   C5   C2    180.00   0.0  0
 5FJ  CONST_30  C8   O9   C5   C2    180.00   0.0  0
 5FJ  CONST_31  C35  N34  C40  C41   180.00   0.0  0
 5FJ  CONST_32  C26  N34  C40  C41     0.00   0.0  0
 5FJ  CONST_33  N37  C38  C40  C41   180.00   0.0  0
 5FJ  CONST_34  H9   C17  C10  C11   180.00   0.0  0
 5FJ  CONST_35  H7   C11  N13  C14   180.00   0.0  0
 5FJ  CONST_36  H19  C35  N34  C26     0.00   0.0  0
 5FJ  CONST_37  H8   C15  C17  C10   180.00   0.0  0
 5FJ  CONST_38  H20  C38  C40  N34   180.00   0.0  0
 5FJ  CONST_39  C40  C41  N43  C45   180.00   0.0  0
 5FJ  CONST_40  H21  N43  C41  C40     0.00   0.0  0
 5FJ  CONST_41  O42  C41  N43  C45     0.00   0.0  0
 5FJ  Var_01    C28  C31  N19  C14   -92.66  30.0  1
 5FJ  Var_02    C23  C20  N19  C14    95.07  30.0  1
 5FJ  Var_03    C31  N19  C14  C15   -12.98  30.0  2
 5FJ  Var_04    N19  C31  C28  C26   -58.73  30.0  1
 5FJ  Var_05    N19  C20  C23  C26    55.59  30.0  1
 5FJ  Var_06    N6   C5   C2   F1     -3.57  30.0  3
 5FJ  Var_07    N43  C41  C40  N34  -154.24  30.0  2
 5FJ  Var_08    C50  C45  N43  C41   -63.73  30.0  3
 5FJ  Var_09    H4   C50  C45  C46   -57.52  30.0  3
 5FJ  Var_10    H22  C54  C45  C46    58.53  30.0  3
 5FJ  Var_11    H1   C46  C45  C50   178.94  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 5FJ  chir_01  C26  C28  N34  C23  positiv

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
 5FJ  plan-1  C2   0.020
 5FJ  plan-1  C5   0.020
 5FJ  plan-1  N6   0.020
 5FJ  plan-1  N7   0.020
 5FJ  plan-1  C8   0.020
 5FJ  plan-1  O9   0.020
 5FJ  plan-1  C10  0.020
 5FJ  plan-2  C41  0.020
 5FJ  plan-2  C26  0.020
 5FJ  plan-2  N34  0.020
 5FJ  plan-2  C35  0.020
 5FJ  plan-2  N37  0.020
 5FJ  plan-2  C38  0.020
 5FJ  plan-2  C40  0.020
 5FJ  plan-2  H19  0.020
 5FJ  plan-2  H20  0.020
 5FJ  plan-3  C11  0.020
 5FJ  plan-3  C14  0.020
 5FJ  plan-3  C15  0.020
 5FJ  plan-3  C17  0.020
 5FJ  plan-3  C8   0.020
 5FJ  plan-3  C10  0.020
 5FJ  plan-3  N13  0.020
 5FJ  plan-3  N19  0.020
 5FJ  plan-3  H7   0.020
 5FJ  plan-3  H8   0.020
 5FJ  plan-3  H9   0.020
 5FJ  plan-4  C41  0.020
 5FJ  plan-4  C45  0.020
 5FJ  plan-4  C40  0.020
 5FJ  plan-4  O42  0.020
 5FJ  plan-4  N43  0.020
 5FJ  plan-4  H21  0.020

