# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 11:27:32 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: ~{N}-methyl-2-(oxan-4-yloxy)-5-(2-oxidanylidene-2-phenylazanyl-ethoxy)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1cc(OCC(=O)Nc2ccccc2)ccc1OC3CCOCC3
#
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
 5X0  5X0  ~{N}-methyl-2-(oxan-4-yloxy)-5-(2-oxidanylidene-2-phenylazanyl-ethoxy)benzamide  ligand  52  28  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5X0
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
 5X0  CAN  C  CH2   0  -0.493  -4.6862  -1.9805  -1.0566
 5X0  CAL  C  CH2   0  -0.187  -5.5680  -3.1973  -0.7999
 5X0  OAS  O  O2    0  -0.480  -6.8378  -2.8351  -0.3065
 5X0  CAM  C  CH2   0  -0.193  -6.7485  -2.1205   0.9064
 5X0  CAO  C  CH2   0  -0.472  -5.9437  -0.8381   0.7535
 5X0  CBB  C  CH1   0   0.022  -4.5586  -1.1677   0.2248
 5X0  OAU  O  O2    0  -0.481  -3.8820   0.0641   0.0201
 5X0  CAZ  C  CR6   0   0.379  -2.5383   0.1058  -0.0568
 5X0  CBA  C  CR6   0  -0.157  -1.9739   1.3770  -0.2298
 5X0  CAK  C  CR16  0  -0.341  -0.6012   1.5362  -0.2633
 5X0  CAW  C  C     0   0.500  -2.8601   2.5729  -0.4115
 5X0  OAC  O  O     0  -0.482  -3.6072   2.6901  -1.3708
 5X0  NAQ  N  NH1   0  -0.607  -2.7337   3.5019   0.5441
 5X0  CAA  C  CH3   0  -0.515  -3.4758   4.7403   0.5269
 5X0  CAJ  C  CR16  0  -0.365  -1.6888  -0.9842   0.0653
 5X0  CAI  C  CR16  0  -0.365  -0.3056  -0.8232   0.0170
 5X0  CAY  C  CR6   0   0.376   0.2485   0.4363  -0.1502
 5X0  OAT  O  O2    0  -0.469   1.5741   0.7022  -0.2130
 5X0  CAP  C  CH2   0  -0.307   2.4677  -0.3664  -0.0936
 5X0  CAV  C  C     0   0.509   3.8717   0.1943  -0.2648
 5X0  OAB  O  O     0  -0.447   4.0773   1.3104  -0.6916
 5X0  NAR  N  NH1   0  -0.745   4.8281  -0.6979   0.0861
 5X0  CAX  C  CR6   0   0.375   6.2213  -0.5693   0.0400
 5X0  CAG  C  CR16  0  -0.316   6.8925   0.5990  -0.3249
 5X0  CAE  C  CR16  0  -0.245   8.2817   0.6181  -0.3264
 5X0  CAD  C  CR16  0  -0.272   9.0208  -0.5006   0.0262
 5X0  CAF  C  CR16  0  -0.244   8.3494  -1.6621   0.3872
 5X0  CAH  C  CR16  0  -0.347   6.9661  -1.6979   0.3926
 5X0  H1   H  HCH2  0   0.250  -3.7146  -2.3180  -1.4251
 5X0  H2   H  HCH2  0   0.241  -5.1310  -1.3567  -1.8371
 5X0  H3   H  HCH2  0   0.244  -5.7276  -3.7499  -1.7265
 5X0  H4   H  HCH2  0   0.203  -5.0624  -3.8739  -0.0950
 5X0  H5   H  HCH2  0   0.244  -7.7676  -1.8945   1.2225
 5X0  H6   H  HCH2  0   0.203  -6.2934  -2.7487   1.6865
 5X0  H7   H  HCH2  0   0.238  -6.4517  -0.1602   0.0611
 5X0  H8   H  HCH2  0   0.250  -5.8761  -0.3364   1.7218
 5X0  H9   H  HCH1  0   0.226  -4.0349  -1.7630   0.9850
 5X0  H10  H  HCR6  0   0.272  -0.1772   2.5257  -0.3903
 5X0  H11  H  HNH1  0   0.410  -2.1479   3.3013   1.3375
 5X0  H12  H  HCH3  0   0.242  -3.3195   5.2813  -0.4059
 5X0  H13  H  HCH3  0   0.239  -4.5468   4.5748   0.6520
 5X0  H14  H  HCH3  0   0.252  -3.1276   5.3615   1.3471
 5X0  H15  H  HCR6  0   0.281  -2.0736  -1.9846   0.2095
 5X0  H16  H  HCR6  0   0.289   0.3111  -1.7065   0.1140
 5X0  H17  H  HCH2  0   0.263   2.3769  -0.8675   0.8776
 5X0  H18  H  HCH2  0   0.272   2.3005  -1.1275  -0.8680
 5X0  H19  H  HNH1  0   0.421   4.5028  -1.5870   0.4391
 5X0  H20  H  HCR6  0   0.280   6.3525   1.4869  -0.6077
 5X0  H21  H  HCR6  0   0.259   8.7871   1.5322  -0.6121
 5X0  H22  H  HCR6  0   0.256  10.1021  -0.4698   0.0206
 5X0  H23  H  HCR6  0   0.261   8.9030  -2.5488   0.6675
 5X0  H24  H  HCR6  0   0.271   6.4548  -2.6118   0.6758

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
 5X0  CAD  CAE  aromatic  1.386  0.020  1.386
 5X0  CAD  CAF  aromatic  1.389  0.020  1.389
 5X0  CAE  CAG  aromatic  1.389  0.020  1.389
 5X0  CAF  CAH  aromatic  1.384  0.020  1.384
 5X0  CAG  CAX  aromatic  1.396  0.020  1.396
 5X0  CAH  CAX  aromatic  1.397  0.020  1.397
 5X0  CAX  NAR  single    1.400  0.020  1.400
 5X0  OAB  CAV  double    1.212  0.020  1.212
 5X0  NAR  CAV  single    1.354  0.020  1.354
 5X0  CAV  CAP  single    1.522  0.020  1.522
 5X0  CAP  OAT  single    1.398  0.020  1.398
 5X0  OAT  CAY  single    1.353  0.020  1.353
 5X0  CAY  CAK  aromatic  1.395  0.020  1.395
 5X0  CAY  CAI  aromatic  1.386  0.020  1.386
 5X0  CAK  CBA  aromatic  1.382  0.020  1.382
 5X0  CAI  CAJ  aromatic  1.393  0.020  1.393
 5X0  OAC  CAW  double    1.221  0.020  1.221
 5X0  CBA  CAW  single    1.499  0.020  1.499
 5X0  CBA  CAZ  aromatic  1.402  0.020  1.402
 5X0  CAW  NAQ  single    1.339  0.020  1.339
 5X0  CAJ  CAZ  aromatic  1.387  0.020  1.387
 5X0  CAZ  OAU  single    1.346  0.020  1.346
 5X0  NAQ  CAA  single    1.444  0.020  1.444
 5X0  OAU  CBB  single    1.420  0.020  1.420
 5X0  CAO  CBB  single    1.519  0.020  1.519
 5X0  CAO  CAM  single    1.522  0.020  1.522
 5X0  CBB  CAN  single    1.523  0.020  1.523
 5X0  CAM  OAS  single    1.411  0.020  1.411
 5X0  CAN  CAL  single    1.525  0.020  1.525
 5X0  OAS  CAL  single    1.410  0.020  1.410
 5X0  CAN  H1   single    0.970  0.020  1.090
 5X0  CAN  H2   single    0.970  0.020  1.090
 5X0  CAL  H3   single    0.970  0.020  1.090
 5X0  CAL  H4   single    0.970  0.020  1.090
 5X0  CAM  H5   single    0.970  0.020  1.090
 5X0  CAM  H6   single    0.970  0.020  1.090
 5X0  CAO  H7   single    0.970  0.020  1.090
 5X0  CAO  H8   single    0.970  0.020  1.090
 5X0  CBB  H9   single    0.970  0.020  1.090
 5X0  CAK  H10  single    0.930  0.020  1.080
 5X0  NAQ  H11  single    0.860  0.020  1.020
 5X0  CAA  H12  single    0.970  0.020  1.090
 5X0  CAA  H13  single    0.970  0.020  1.090
 5X0  CAA  H14  single    0.970  0.020  1.090
 5X0  CAJ  H15  single    0.930  0.020  1.080
 5X0  CAI  H16  single    0.930  0.020  1.080
 5X0  CAP  H17  single    0.970  0.020  1.090
 5X0  CAP  H18  single    0.970  0.020  1.090
 5X0  NAR  H19  single    0.860  0.020  1.020
 5X0  CAG  H20  single    0.930  0.020  1.080
 5X0  CAE  H21  single    0.930  0.020  1.080
 5X0  CAD  H22  single    0.930  0.020  1.080
 5X0  CAF  H23  single    0.930  0.020  1.080
 5X0  CAH  H24  single    0.930  0.020  1.080

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
 5X0  H2   CAN  H1   107.29  3.000
 5X0  H2   CAN  CBB  109.28  3.000
 5X0  H1   CAN  CBB  111.97  3.000
 5X0  H2   CAN  CAL  109.89  3.000
 5X0  H1   CAN  CAL  108.94  3.000
 5X0  CBB  CAN  CAL  109.44  3.000
 5X0  H4   CAL  H3   107.46  3.000
 5X0  H4   CAL  OAS  110.35  3.000
 5X0  H3   CAL  OAS  107.20  3.000
 5X0  H4   CAL  CAN  109.45  3.000
 5X0  H3   CAL  CAN  110.24  3.000
 5X0  OAS  CAL  CAN  112.02  3.000
 5X0  CAM  OAS  CAL  111.97  3.000
 5X0  H6   CAM  H5   107.42  3.000
 5X0  H6   CAM  CAO  109.49  3.000
 5X0  H5   CAM  CAO  110.41  3.000
 5X0  H6   CAM  OAS  110.28  3.000
 5X0  H5   CAM  OAS  107.16  3.000
 5X0  CAO  CAM  OAS  111.96  3.000
 5X0  H8   CAO  H7   107.76  3.000
 5X0  H8   CAO  CBB  110.59  3.000
 5X0  H7   CAO  CBB  109.73  3.000
 5X0  H8   CAO  CAM  109.30  3.000
 5X0  H7   CAO  CAM  109.89  3.000
 5X0  CBB  CAO  CAM  109.54  3.000
 5X0  H9   CBB  OAU  110.04  3.000
 5X0  H9   CBB  CAO  108.15  3.000
 5X0  OAU  CBB  CAO  107.24  3.000
 5X0  H9   CBB  CAN  109.46  3.000
 5X0  CAO  CBB  CAN  109.41  3.000
 5X0  OAU  CBB  CAN  112.43  3.000
 5X0  CAZ  OAU  CBB  120.70  3.000
 5X0  CAJ  CAZ  CBA  118.48  3.000
 5X0  CAJ  CAZ  OAU  125.57  3.000
 5X0  CBA  CAZ  OAU  115.91  3.000
 5X0  CAW  CBA  CAK  119.48  3.000
 5X0  CAW  CBA  CAZ  120.02  3.000
 5X0  CAK  CBA  CAZ  120.48  3.000
 5X0  H10  CAK  CAY  119.42  3.000
 5X0  H10  CAK  CBA  119.76  3.000
 5X0  CAY  CAK  CBA  120.82  3.000
 5X0  NAQ  CAW  OAC  123.49  3.000
 5X0  NAQ  CAW  CBA  114.27  3.000
 5X0  OAC  CAW  CBA  122.22  3.000
 5X0  H11  NAQ  CAA  118.65  3.000
 5X0  H11  NAQ  CAW  118.65  3.000
 5X0  CAA  NAQ  CAW  122.56  3.000
 5X0  H14  CAA  H13  108.36  3.000
 5X0  H14  CAA  H12  108.45  3.000
 5X0  H13  CAA  H12  108.32  3.000
 5X0  H14  CAA  NAQ  108.47  3.000
 5X0  H13  CAA  NAQ  111.91  3.000
 5X0  H12  CAA  NAQ  111.24  3.000
 5X0  H15  CAJ  CAI  117.70  3.000
 5X0  H15  CAJ  CAZ  121.37  3.000
 5X0  CAI  CAJ  CAZ  120.93  3.000
 5X0  H16  CAI  CAY  121.66  3.000
 5X0  H16  CAI  CAJ  117.94  3.000
 5X0  CAY  CAI  CAJ  120.40  3.000
 5X0  OAT  CAY  CAI  125.15  3.000
 5X0  CAI  CAY  CAK  118.88  3.000
 5X0  OAT  CAY  CAK  115.98  3.000
 5X0  CAP  OAT  CAY  118.16  3.000
 5X0  H18  CAP  H17  107.16  3.000
 5X0  H18  CAP  CAV  108.45  3.000
 5X0  H17  CAP  CAV  110.15  3.000
 5X0  H18  CAP  OAT  111.84  3.000
 5X0  H17  CAP  OAT  111.84  3.000
 5X0  CAV  CAP  OAT  107.37  3.000
 5X0  NAR  CAV  OAB  125.31  3.000
 5X0  NAR  CAV  CAP  112.32  3.000
 5X0  OAB  CAV  CAP  122.36  3.000
 5X0  H19  NAR  CAX  114.38  3.000
 5X0  H19  NAR  CAV  116.29  3.000
 5X0  CAX  NAR  CAV  129.33  3.000
 5X0  CAH  CAX  CAG  119.05  3.000
 5X0  CAH  CAX  NAR  116.61  3.000
 5X0  CAG  CAX  NAR  124.34  3.000
 5X0  H20  CAG  CAE  119.32  3.000
 5X0  H20  CAG  CAX  121.17  3.000
 5X0  CAE  CAG  CAX  119.51  3.000
 5X0  H21  CAE  CAD  119.96  3.000
 5X0  H21  CAE  CAG  118.59  3.000
 5X0  CAD  CAE  CAG  121.44  3.000
 5X0  H22  CAD  CAF  120.54  3.000
 5X0  H22  CAD  CAE  120.57  3.000
 5X0  CAF  CAD  CAE  118.89  3.000
 5X0  H23  CAF  CAH  119.28  3.000
 5X0  H23  CAF  CAD  120.34  3.000
 5X0  CAH  CAF  CAD  120.38  3.000
 5X0  H24  CAH  CAF  119.60  3.000
 5X0  H24  CAH  CAX  119.67  3.000
 5X0  CAF  CAH  CAX  120.72  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
 5X0  CONST_01  CAY  CAK  CBA  CAZ     0.00   0.0  0
 5X0  CONST_02  CAY  CAI  CAJ  CAZ     0.00   0.0  0
 5X0  CONST_03  CAI  CAY  CAK  CBA     0.00   0.0  0
 5X0  CONST_04  CAI  CAJ  CAZ  CBA     0.00   0.0  0
 5X0  CONST_05  CAJ  CAI  CAY  CAK     0.00   0.0  0
 5X0  CONST_06  CAJ  CAZ  CBA  CAK     0.00   0.0  0
 5X0  CONST_07  CAD  CAE  CAG  CAX     0.00   0.0  0
 5X0  CONST_08  CAD  CAF  CAH  CAX     0.00   0.0  0
 5X0  CONST_09  CAF  CAD  CAE  CAG     0.00   0.0  0
 5X0  CONST_10  CAF  CAH  CAX  CAG     0.00   0.0  0
 5X0  CONST_11  CAH  CAF  CAD  CAE     0.00   0.0  0
 5X0  CONST_12  CAH  CAX  CAG  CAE     0.00   0.0  0
 5X0  CONST_13  CAK  CBA  CAZ  OAU   180.00   0.0  0
 5X0  CONST_14  CAI  CAJ  CAZ  OAU   180.00   0.0  0
 5X0  CONST_15  OAT  CAY  CAK  CBA   180.00   0.0  0
 5X0  CONST_16  CAY  CAK  CBA  CAW   180.00   0.0  0
 5X0  CONST_17  CAJ  CAZ  CBA  CAW   180.00   0.0  0
 5X0  CONST_18  OAT  CAY  CAI  CAJ   180.00   0.0  0
 5X0  CONST_19  CAE  CAG  CAX  NAR   180.00   0.0  0
 5X0  CONST_20  CAF  CAH  CAX  NAR   180.00   0.0  0
 5X0  CONST_21  H10  CAK  CBA  CAZ   180.00   0.0  0
 5X0  CONST_22  H16  CAI  CAJ  CAZ   180.00   0.0  0
 5X0  CONST_23  H15  CAJ  CAZ  CBA   180.00   0.0  0
 5X0  CONST_24  H21  CAE  CAG  CAX   180.00   0.0  0
 5X0  CONST_25  H23  CAF  CAH  CAX   180.00   0.0  0
 5X0  CONST_26  H22  CAD  CAE  CAG   180.00   0.0  0
 5X0  CONST_27  H24  CAH  CAX  CAG   180.00   0.0  0
 5X0  CONST_28  H20  CAG  CAE  CAD   180.00   0.0  0
 5X0  CONST_29  CAG  CAX  NAR  CAV     0.00   0.0  0
 5X0  CONST_30  CAH  CAX  NAR  CAV   180.00   0.0  0
 5X0  CONST_31  H19  NAR  CAX  CAG   180.00   0.0  0
 5X0  CONST_32  CAA  NAQ  CAW  CBA   180.00   0.0  0
 5X0  CONST_33  CAX  NAR  CAV  CAP   180.00   0.0  0
 5X0  CONST_34  CAX  NAR  CAV  OAB     0.00   0.0  0
 5X0  CONST_35  H11  NAQ  CAW  CBA     0.00   0.0  0
 5X0  CONST_36  CAA  NAQ  CAW  OAC     0.00   0.0  0
 5X0  Var_01    CAO  CAM  OAS  CAL    59.62  30.0  1
 5X0  Var_02    CBB  CAO  CAM  OAS   -56.95  30.0  1
 5X0  Var_03    CBB  CAN  CAL  OAS    56.62  30.0  1
 5X0  Var_04    CBA  CAZ  OAU  CBB  -178.60  30.0  2
 5X0  Var_05    H3   CAL  OAS  CAM   179.45  30.0  1
 5X0  Var_06    OAC  CAW  CBA  CAZ   -63.31  30.0  2
 5X0  Var_07    CAV  CAP  OAT  CAY   177.32  30.0  1
 5X0  Var_08    OAB  CAV  CAP  OAT   -13.14  30.0  2
 5X0  Var_09    H12  CAA  NAQ  CAW   -55.22  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
 5X0  chir_01  CBB  OAU  CAO  CAN  negativ

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
 5X0  plan-1  OAU  0.020
 5X0  plan-1  CAZ  0.020
 5X0  plan-1  CBA  0.020
 5X0  plan-1  CAK  0.020
 5X0  plan-1  CAW  0.020
 5X0  plan-1  CAJ  0.020
 5X0  plan-1  CAI  0.020
 5X0  plan-1  CAY  0.020
 5X0  plan-1  OAT  0.020
 5X0  plan-1  H10  0.020
 5X0  plan-1  H15  0.020
 5X0  plan-1  H16  0.020
 5X0  plan-2  NAR  0.020
 5X0  plan-2  CAX  0.020
 5X0  plan-2  CAG  0.020
 5X0  plan-2  CAE  0.020
 5X0  plan-2  CAD  0.020
 5X0  plan-2  CAF  0.020
 5X0  plan-2  CAH  0.020
 5X0  plan-2  H20  0.020
 5X0  plan-2  H21  0.020
 5X0  plan-2  H22  0.020
 5X0  plan-2  H23  0.020
 5X0  plan-2  H24  0.020
 5X0  plan-3  CAP  0.020
 5X0  plan-3  CAV  0.020
 5X0  plan-3  OAB  0.020
 5X0  plan-3  NAR  0.020
 5X0  plan-3  CAX  0.020
 5X0  plan-3  H19  0.020
 5X0  plan-4  CBA  0.020
 5X0  plan-4  CAW  0.020
 5X0  plan-4  OAC  0.020
 5X0  plan-4  NAQ  0.020
 5X0  plan-4  CAA  0.020
 5X0  plan-4  H11  0.020

