# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 08:05:58 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: 4-hexoxy-~{N}-[(2~{S})-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCOc1ccc(cc1)C(=O)N[C@@H](C(C)C)C(=O)NO
#
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
 MX8  MX8  4-hexoxy-~{N}-[(2~{S})-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]benzamide  ligand  52  24  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MX8
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
 MX8  CAJ  C  CH3   0  -0.662  10.2201   1.4322   0.4513
 MX8  CAI  C  CH2   0  -0.419   8.7473   1.5883   0.8038
 MX8  CAH  C  CH2   0  -0.406   7.8499   0.6316   0.0283
 MX8  CAG  C  CH2   0  -0.425   6.3743   0.7771   0.3784
 MX8  CAF  C  CH2   0  -0.455   5.4869  -0.1828  -0.4058
 MX8  CAE  C  CH2   0  -0.175   4.0281  -0.0157  -0.0386
 MX8  OAD  O  O2    0  -0.469   3.2661  -0.9371  -0.8092
 MX8  CAC  C  CR6   0   0.395   1.9338  -0.9615  -0.6735
 MX8  CAL  C  CR16  0  -0.337   1.2475  -1.8958  -1.4570
 MX8  CAM  C  CR16  0  -0.252  -0.1250  -1.9951  -1.3787
 MX8  CAB  C  CR16  0  -0.371   1.2135  -0.1340   0.1867
 MX8  CAA  C  CR16  0  -0.275  -0.1690  -0.2365   0.2423
 MX8  CAN  C  CR6   0  -0.062  -0.8607  -1.1556  -0.5393
 MX8  CAO  C  C     0   0.540  -2.3397  -1.3191  -0.4829
 MX8  OAP  O  O     0  -0.487  -2.8735  -2.3802  -0.7763
 MX8  N    N  NH1   0  -0.656  -3.0314  -0.2298  -0.0911
 MX8  CA   C  CH1   0  -0.223  -4.4591  -0.2063   0.0829
 MX8  CB   C  CH1   0  -0.225  -4.8718  -0.2118   1.5730
 MX8  CG1  C  CH3   0  -0.657  -4.4386  -1.5139   2.2358
 MX8  CG2  C  CH3   0  -0.669  -4.3350   0.9932   2.3370
 MX8  C    C  C     0   0.536  -5.0165   1.0211  -0.6318
 MX8  O    O  O     0  -0.467  -4.3505   2.0160  -0.8539
 MX8  NAU  N  NH1   0  -0.370  -6.3062   0.8885  -0.9796
 MX8  OAV  O  OH1   0  -0.540  -7.0127   1.9715  -1.4051
 MX8  H1   H  HCH3  0   0.216  10.5727   0.4208   0.6624
 MX8  H2   H  HCH3  0   0.216  10.3938   1.6259  -0.6087
 MX8  H3   H  HCH3  0   0.226  10.8437   2.1244   1.0182
 MX8  H4   H  HCH2  0   0.211   8.6071   1.4264   1.8770
 MX8  H5   H  HCH2  0   0.211   8.4320   2.6179   0.6082
 MX8  H6   H  HCH2  0   0.210   7.9861   0.7982  -1.0458
 MX8  H7   H  HCH2  0   0.209   8.1687  -0.3989   0.2196
 MX8  H8   H  HCH2  0   0.216   6.2383   0.6080   1.4518
 MX8  H9   H  HCH2  0   0.216   6.0566   1.8077   0.1876
 MX8  H10  H  HCH2  0   0.230   5.6152  -0.0086  -1.4780
 MX8  H11  H  HCH2  0   0.230   5.7963  -1.2132  -0.2077
 MX8  H12  H  HCH2  0   0.225   3.8810  -0.2062   1.0305
 MX8  H13  H  HCH2  0   0.225   3.6978   1.0095  -0.2417
 MX8  H14  H  HCR6  0   0.267   1.8059  -2.5425  -2.1221
 MX8  H15  H  HCR6  0   0.260  -0.6358  -2.7307  -1.9859
 MX8  H16  H  HCR6  0   0.286   1.7056   0.5885   0.8229
 MX8  H17  H  HCR6  0   0.257  -0.6915   0.4072   0.9397
 MX8  H18  H  HNH1  0   0.402  -2.5524   0.6543  -0.0268
 MX8  H19  H  HCH1  0   0.293  -4.8679  -1.1073  -0.3810
 MX8  H20  H  HCH1  0   0.237  -5.9659  -0.1746   1.5967
 MX8  H21  H  HCH3  0   0.222  -3.3516  -1.6002   2.2768
 MX8  H22  H  HCH3  0   0.237  -4.8068  -1.5563   3.2614
 MX8  H23  H  HCH3  0   0.232  -4.8262  -2.3836   1.7043
 MX8  H24  H  HCH3  0   0.237  -4.7089   1.9407   1.9486
 MX8  H25  H  HCH3  0   0.240  -4.6294   0.9321   3.3849
 MX8  H26  H  HCH3  0   0.220  -3.2439   1.0257   2.3117
 MX8  H27  H  HNH1  0   0.420  -6.8685   0.0973  -0.6979
 MX8  H28  H  HOH1  0   0.480  -7.0198   1.9246  -2.3700

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
 MX8  OAD  CAE  single    1.423  0.020  1.423
 MX8  OAD  CAC  single    1.339  0.020  1.339
 MX8  CAE  CAF  single    1.514  0.020  1.514
 MX8  CAF  CAG  single    1.524  0.020  1.524
 MX8  CAC  CAL  aromatic  1.399  0.020  1.399
 MX8  CAC  CAB  aromatic  1.394  0.020  1.394
 MX8  CAL  CAM  aromatic  1.378  0.020  1.378
 MX8  CAG  CAH  single    1.524  0.020  1.524
 MX8  CAB  CAA  aromatic  1.387  0.020  1.387
 MX8  CAM  CAN  aromatic  1.397  0.020  1.397
 MX8  CAH  CAI  single    1.524  0.020  1.524
 MX8  CAA  CAN  aromatic  1.391  0.020  1.391
 MX8  CAN  CAO  single    1.489  0.020  1.489
 MX8  CAI  CAJ  single    1.522  0.020  1.522
 MX8  CAO  OAP  double    1.224  0.020  1.224
 MX8  CAO  N    single    1.349  0.020  1.349
 MX8  CG2  CB   single    1.524  0.020  1.524
 MX8  N    CA   single    1.438  0.020  1.438
 MX8  CB   CA   single    1.546  0.020  1.546
 MX8  CB   CG1  single    1.524  0.020  1.524
 MX8  CA   C    single    1.526  0.020  1.526
 MX8  C    O    double    1.218  0.020  1.218
 MX8  C    NAU  single    1.342  0.020  1.342
 MX8  NAU  OAV  single    1.361  0.020  1.361
 MX8  CAJ  H1   single    0.970  0.020  1.090
 MX8  CAJ  H2   single    0.970  0.020  1.090
 MX8  CAJ  H3   single    0.970  0.020  1.090
 MX8  CAI  H4   single    0.970  0.020  1.090
 MX8  CAI  H5   single    0.970  0.020  1.090
 MX8  CAH  H6   single    0.970  0.020  1.090
 MX8  CAH  H7   single    0.970  0.020  1.090
 MX8  CAG  H8   single    0.970  0.020  1.090
 MX8  CAG  H9   single    0.970  0.020  1.090
 MX8  CAF  H10  single    0.970  0.020  1.090
 MX8  CAF  H11  single    0.970  0.020  1.090
 MX8  CAE  H12  single    0.970  0.020  1.090
 MX8  CAE  H13  single    0.970  0.020  1.090
 MX8  CAL  H14  single    0.930  0.020  1.080
 MX8  CAM  H15  single    0.930  0.020  1.080
 MX8  CAB  H16  single    0.930  0.020  1.080
 MX8  CAA  H17  single    0.930  0.020  1.080
 MX8  N    H18  single    0.860  0.020  1.020
 MX8  CA   H19  single    0.970  0.020  1.090
 MX8  CB   H20  single    0.970  0.020  1.090
 MX8  CG1  H21  single    0.970  0.020  1.090
 MX8  CG1  H22  single    0.970  0.020  1.090
 MX8  CG1  H23  single    0.970  0.020  1.090
 MX8  CG2  H24  single    0.970  0.020  1.090
 MX8  CG2  H25  single    0.970  0.020  1.090
 MX8  CG2  H26  single    0.970  0.020  1.090
 MX8  NAU  H27  single    0.860  0.020  1.020
 MX8  OAV  H28  single    0.850  0.020  0.980

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
 MX8  H3   CAJ  H2   107.53  3.000
 MX8  H3   CAJ  H1   107.63  3.000
 MX8  H2   CAJ  H1   107.50  3.000
 MX8  H3   CAJ  CAI  111.58  3.000
 MX8  H2   CAJ  CAI  111.13  3.000
 MX8  H1   CAJ  CAI  111.26  3.000
 MX8  H5   CAI  H4   106.11  3.000
 MX8  H5   CAI  CAH  109.27  3.000
 MX8  H4   CAI  CAH  109.32  3.000
 MX8  H5   CAI  CAJ  109.50  3.000
 MX8  H4   CAI  CAJ  109.62  3.000
 MX8  CAH  CAI  CAJ  112.80  3.000
 MX8  H7   CAH  H6   106.15  3.000
 MX8  H7   CAH  CAG  109.36  3.000
 MX8  H6   CAH  CAG  109.34  3.000
 MX8  H7   CAH  CAI  109.29  3.000
 MX8  H6   CAH  CAI  109.29  3.000
 MX8  CAG  CAH  CAI  113.17  3.000
 MX8  H9   CAG  H8   106.26  3.000
 MX8  H9   CAG  CAF  109.51  3.000
 MX8  H8   CAG  CAF  109.55  3.000
 MX8  H9   CAG  CAH  109.31  3.000
 MX8  H8   CAG  CAH  109.32  3.000
 MX8  CAF  CAG  CAH  112.67  3.000
 MX8  H11  CAF  H10  107.11  3.000
 MX8  H11  CAF  CAE  109.43  3.000
 MX8  H10  CAF  CAE  109.47  3.000
 MX8  H11  CAF  CAG  109.59  3.000
 MX8  H10  CAF  CAG  109.62  3.000
 MX8  CAE  CAF  CAG  111.52  3.000
 MX8  H13  CAE  H12  107.64  3.000
 MX8  H13  CAE  OAD  110.12  3.000
 MX8  H12  CAE  OAD  110.12  3.000
 MX8  H13  CAE  CAF  110.41  3.000
 MX8  H12  CAE  CAF  110.30  3.000
 MX8  OAD  CAE  CAF  108.26  3.000
 MX8  CAC  OAD  CAE  119.32  3.000
 MX8  CAB  CAC  CAL  119.24  3.000
 MX8  CAB  CAC  OAD  124.45  3.000
 MX8  CAL  CAC  OAD  116.31  3.000
 MX8  H14  CAL  CAM  120.35  3.000
 MX8  H14  CAL  CAC  119.33  3.000
 MX8  CAM  CAL  CAC  120.31  3.000
 MX8  H15  CAM  CAN  119.82  3.000
 MX8  H15  CAM  CAL  119.16  3.000
 MX8  CAN  CAM  CAL  121.03  3.000
 MX8  H16  CAB  CAA  118.64  3.000
 MX8  H16  CAB  CAC  121.64  3.000
 MX8  CAA  CAB  CAC  119.72  3.000
 MX8  H17  CAA  CAN  120.96  3.000
 MX8  H17  CAA  CAB  117.55  3.000
 MX8  CAN  CAA  CAB  121.46  3.000
 MX8  CAO  CAN  CAA  123.05  3.000
 MX8  CAO  CAN  CAM  118.68  3.000
 MX8  CAA  CAN  CAM  118.23  3.000
 MX8  N    CAO  OAP  123.12  3.000
 MX8  N    CAO  CAN  115.58  3.000
 MX8  OAP  CAO  CAN  121.30  3.000
 MX8  H18  N    CA   116.73  3.000
 MX8  H18  N    CAO  118.91  3.000
 MX8  CA   N    CAO  123.88  3.000
 MX8  H19  CA   C    109.13  3.000
 MX8  H19  CA   CB   107.84  3.000
 MX8  C    CA   CB   110.90  3.000
 MX8  H19  CA   N    107.84  3.000
 MX8  C    CA   N    108.60  3.000
 MX8  CB   CA   N    112.42  3.000
 MX8  H20  CB   CG2  108.31  3.000
 MX8  H20  CB   CG1  107.67  3.000
 MX8  CG2  CB   CG1  110.94  3.000
 MX8  H20  CB   CA   106.71  3.000
 MX8  CG1  CB   CA   110.26  3.000
 MX8  CG2  CB   CA   112.72  3.000
 MX8  H23  CG1  H22  107.90  3.000
 MX8  H23  CG1  H21  108.02  3.000
 MX8  H22  CG1  H21  107.33  3.000
 MX8  H23  CG1  CB   111.62  3.000
 MX8  H22  CG1  CB   110.26  3.000
 MX8  H21  CG1  CB   111.53  3.000
 MX8  H26  CG2  H25  107.09  3.000
 MX8  H26  CG2  H24  107.98  3.000
 MX8  H25  CG2  H24  107.37  3.000
 MX8  H26  CG2  CB   111.33  3.000
 MX8  H25  CG2  CB   110.02  3.000
 MX8  H24  CG2  CB   112.81  3.000
 MX8  NAU  C    O    123.98  3.000
 MX8  NAU  C    CA   113.13  3.000
 MX8  O    C    CA   122.88  3.000
 MX8  H27  NAU  OAV  114.91  3.000
 MX8  H27  NAU  C    122.66  3.000
 MX8  OAV  NAU  C    120.07  3.000
 MX8  H28  OAV  NAU  106.10  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
 MX8  CONST_01  CAN  CAM  CAL  CAC     0.00   0.0  0
 MX8  CONST_02  CAN  CAA  CAB  CAC     0.00   0.0  0
 MX8  CONST_03  CAA  CAB  CAC  CAL     0.00   0.0  0
 MX8  CONST_04  CAA  CAN  CAM  CAL     0.00   0.0  0
 MX8  CONST_05  CAB  CAC  CAL  CAM     0.00   0.0  0
 MX8  CONST_06  CAB  CAA  CAN  CAM     0.00   0.0  0
 MX8  CONST_07  CAM  CAL  CAC  OAD   180.00   0.0  0
 MX8  CONST_08  CAA  CAB  CAC  OAD   180.00   0.0  0
 MX8  CONST_09  CAO  CAN  CAM  CAL   180.00   0.0  0
 MX8  CONST_10  CAO  CAN  CAA  CAB   180.00   0.0  0
 MX8  CONST_11  H15  CAM  CAL  CAC   180.00   0.0  0
 MX8  CONST_12  H17  CAA  CAB  CAC   180.00   0.0  0
 MX8  CONST_13  H16  CAB  CAC  CAL   180.00   0.0  0
 MX8  CONST_14  H14  CAL  CAC  CAB   180.00   0.0  0
 MX8  CONST_15  CA   N    CAO  CAN   180.00   0.0  0
 MX8  CONST_16  H18  N    CAO  CAN     0.00   0.0  0
 MX8  CONST_17  CA   N    CAO  OAP     0.00   0.0  0
 MX8  CONST_18  OAV  NAU  C    CA    180.00   0.0  0
 MX8  CONST_19  OAV  NAU  C    O       0.00   0.0  0
 MX8  CONST_20  H27  NAU  C    CA      0.00   0.0  0
 MX8  Var_01    CAL  CAC  OAD  CAE  -179.73  30.0  2
 MX8  Var_02    OAP  CAO  CAN  CAM    23.98  30.0  2
 MX8  Var_03    H12  CAE  OAD  CAC    60.44  30.0  3
 MX8  Var_04    CAG  CAH  CAI  CAJ   179.79  30.0  1
 MX8  Var_05    CAF  CAG  CAH  CAI   179.88  30.0  1
 MX8  Var_06    CAE  CAF  CAG  CAH  -179.97  30.0  1
 MX8  Var_07    OAD  CAE  CAF  CAG   179.85  30.0  2
 MX8  Var_08    H1   CAJ  CAI  CAH   -59.68  30.0  3
 MX8  Var_09    H24  CG2  CB   CA     61.58  30.0  3
 MX8  Var_10    H21  CG1  CB   CA     65.89  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
 MX8  chir_01  CA  N  CB  C  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
 MX8  plan-1  OAD  0.020
 MX8  plan-1  CAC  0.020
 MX8  plan-1  CAL  0.020
 MX8  plan-1  CAM  0.020
 MX8  plan-1  CAB  0.020
 MX8  plan-1  CAA  0.020
 MX8  plan-1  CAN  0.020
 MX8  plan-1  CAO  0.020
 MX8  plan-1  H14  0.020
 MX8  plan-1  H15  0.020
 MX8  plan-1  H16  0.020
 MX8  plan-1  H17  0.020
 MX8  plan-2  CAN  0.020
 MX8  plan-2  CAO  0.020
 MX8  plan-2  OAP  0.020
 MX8  plan-2  N    0.020
 MX8  plan-2  CA   0.020
 MX8  plan-2  H18  0.020
 MX8  plan-3  CA   0.020
 MX8  plan-3  C    0.020
 MX8  plan-3  O    0.020
 MX8  plan-3  NAU  0.020
 MX8  plan-3  OAV  0.020
 MX8  plan-3  H27  0.020

