# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 10:37:31 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: N~2~-[(benzyloxy)carbonyl]-N-{(1S)-1-[(1S)-1-hydroxy-2-methoxyethyl]-3-methylbutyl}-L-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
#
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
 SBA  SBA  N~2~-[(benzyloxy)carbonyl]-N-{(1S)-1-[(1S)-1-hydroxy-2-methoxyethyl]-3-methylbutyl}-L-leucinamide  ligand  65  29  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SBA
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
 SBA  C5    C  CR16  0  -0.243  -0.0430   1.5548  -7.2958
 SBA  C6    C  CR16  0  -0.282   0.2765   0.7233  -6.2334
 SBA  C1    C  CR6   0   0.075  -0.6908  -0.1080  -5.6713
 SBA  C2    C  CR16  0  -0.303  -1.9798  -0.0928  -6.1913
 SBA  C3    C  CR16  0  -0.241  -2.3018   0.7352  -7.2602
 SBA  C4    C  CR16  0  -0.262  -1.3339   1.5613  -7.8128
 SBA  C7    C  CH2   0  -0.235  -0.3423  -1.0005  -4.5185
 SBA  O8    O  O2    0  -0.481  -0.1057  -0.1563  -3.3877
 SBA  C9    C  C     0   0.761   0.3199  -0.7474  -2.2656
 SBA  O27   O  O     0  -0.519   0.4533  -1.9485  -2.1435
 SBA  N10   N  NH1   0  -0.645   0.5760   0.1724  -1.3185
 SBA  C11   C  CH1   0  -0.252   1.0280  -0.1517   0.0075
 SBA  C12   C  C     0   0.572   0.0079   0.3267   1.0400
 SBA  N13   N  NH1   0  -0.621  -0.0248  -0.4078   2.1605
 SBA  C14   C  CH1   0  -0.126  -0.7328  -0.0499   3.3729
 SBA  C15   C  CH1   0   0.000   0.2965   0.3538   4.4434
 SBA  C23   C  CH2   0  -0.434  -1.6628  -1.1816   3.8072
 SBA  C24   C  CH1   0  -0.223  -2.7308  -1.5720   2.7840
 SBA  C25   C  CH3   0  -0.651  -3.5398  -2.7513   3.3164
 SBA  C26   C  CH3   0  -0.671  -3.6501  -0.4041   2.4377
 SBA  C19   C  CH2   0  -0.403   2.3781   0.5104   0.3199
 SBA  C20   C  CH1   0  -0.235   3.5288   0.0764  -0.5879
 SBA  C21   C  CH3   0  -0.651   4.7655   0.9180  -0.2863
 SBA  C22   C  CH3   0  -0.666   3.8470  -1.4085  -0.4456
 SBA  O28   O  O     0  -0.491  -0.6659   1.3280   0.8472
 SBA  O29   O  OH1   0  -0.662   1.2298  -0.6729   4.6962
 SBA  C16   C  CH2   0  -0.153  -0.3708   0.8587   5.7108
 SBA  O17   O  O2    0  -0.484   0.5941   1.4796   6.5173
 SBA  C18   C  CH3   0  -0.398   0.0575   1.9580   7.7240
 SBA  H5    H  HCR6  0   0.258   0.7152   2.1968  -7.7251
 SBA  H6    H  HCR6  0   0.254   1.2872   0.7172  -5.8427
 SBA  H2    H  HCR6  0   0.256  -2.7386  -0.7353  -5.7604
 SBA  H3    H  HCR6  0   0.258  -3.3084   0.7349  -7.6576
 SBA  H4    H  HCR6  0   0.259  -1.5808   2.2069  -8.6457
 SBA  H71   H  HCH2  0   0.248   0.5537  -1.5846  -4.7401
 SBA  H72   H  HCH2  0   0.249  -1.1577  -1.6970  -4.3117
 SBA  HNA   H  HNH1  0   0.398   0.3996   1.1432  -1.5275
 SBA  H11   H  HCH1  0   0.282   1.1290  -1.2354   0.0727
 SBA  HND   H  HNH1  0   0.394   0.5925  -1.2033   2.2238
 SBA  H14   H  HCH1  0   0.263  -1.3252   0.8383   3.1503
 SBA  H15   H  HCH1  0   0.244   0.8766   1.1808   4.0204
 SBA  H231  H  HCH2  0   0.224  -1.0714  -2.0714   4.0523
 SBA  H232  H  HCH2  0   0.233  -2.1663  -0.8868   4.7335
 SBA  H24   H  HCH1  0   0.220  -2.2282  -1.8956   1.8668
 SBA  H251  H  HCH3  0   0.226  -4.2950  -3.0701   2.5961
 SBA  H252  H  HCH3  0   0.224  -2.9019  -3.6111   3.5289
 SBA  H253  H  HCH3  0   0.213  -4.0577  -2.4858   4.2413
 SBA  H261  H  HCH3  0   0.214  -4.0891   0.0290   3.3403
 SBA  H262  H  HCH3  0   0.232  -3.1287   0.3914   1.9051
 SBA  H263  H  HCH3  0   0.229  -4.4709  -0.7343   1.7986
 SBA  H191  H  HCH2  0   0.241   2.2526   1.5964   0.2551
 SBA  H192  H  HCH2  0   0.232   2.6414   0.2934   1.3611
 SBA  H20   H  HCH1  0   0.224   3.2390   0.2703  -1.6260
 SBA  H211  H  HCH3  0   0.227   5.5916   0.6490  -0.9467
 SBA  H212  H  HCH3  0   0.226   4.5679   1.9832  -0.4184
 SBA  H213  H  HCH3  0   0.215   5.1041   0.7663   0.7417
 SBA  H221  H  HCH3  0   0.215   4.0958  -1.6547   0.5896
 SBA  H222  H  HCH3  0   0.229   3.0167  -2.0455  -0.7513
 SBA  H223  H  HCH3  0   0.231   4.7031  -1.6813  -1.0649
 SBA  HOT   H  HOH1  0   0.447   0.8060  -1.3613   5.2196
 SBA  H161  H  HCH2  0   0.203  -0.8481   0.0282   6.2540
 SBA  H162  H  HCH2  0   0.209  -1.1744   1.5621   5.4451
 SBA  H181  H  HCH3  0   0.235   0.8651   2.4135   8.2956
 SBA  H182  H  HCH3  0   0.205  -0.7189   2.7142   7.5574
 SBA  H183  H  HCH3  0   0.205  -0.3817   1.1536   8.3263

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
 SBA  C5   C6    aromatic  1.386  0.020  1.386
 SBA  C5   C4    aromatic  1.391  0.020  1.391
 SBA  C5   H5    single    0.930  0.020  1.080
 SBA  C6   C1    aromatic  1.394  0.020  1.394
 SBA  C6   H6    single    0.930  0.020  1.080
 SBA  C1   C2    aromatic  1.390  0.020  1.390
 SBA  C1   C7    single    1.499  0.020  1.499
 SBA  C2   C3    aromatic  1.390  0.020  1.390
 SBA  C2   H2    single    0.930  0.020  1.080
 SBA  C3   C4    aromatic  1.387  0.020  1.387
 SBA  C3   H3    single    0.930  0.020  1.080
 SBA  C4   H4    single    0.930  0.020  1.080
 SBA  C7   O8    single    1.431  0.020  1.431
 SBA  C7   H71   single    0.970  0.020  1.090
 SBA  C7   H72   single    0.970  0.020  1.090
 SBA  O8   C9    single    1.338  0.020  1.338
 SBA  C9   O27   double    1.215  0.020  1.215
 SBA  C9   N10   single    1.345  0.020  1.345
 SBA  N10  C11   single    1.438  0.020  1.438
 SBA  N10  HNA   single    0.860  0.020  1.020
 SBA  C11  C12   single    1.528  0.020  1.528
 SBA  C11  C19   single    1.536  0.020  1.536
 SBA  C11  H11   single    0.970  0.020  1.090
 SBA  C12  N13   single    1.340  0.020  1.340
 SBA  C12  O28   double    1.222  0.020  1.222
 SBA  N13  C14   single    1.449  0.020  1.449
 SBA  N13  HND   single    0.860  0.020  1.020
 SBA  C14  C15   single    1.539  0.020  1.539
 SBA  C14  C23   single    1.528  0.020  1.528
 SBA  C14  H14   single    0.970  0.020  1.090
 SBA  C15  O29   single    1.410  0.020  1.410
 SBA  C15  C16   single    1.519  0.020  1.519
 SBA  C15  H15   single    0.970  0.020  1.090
 SBA  C23  C24   single    1.530  0.020  1.530
 SBA  C23  H231  single    0.970  0.020  1.090
 SBA  C23  H232  single    0.970  0.020  1.090
 SBA  C24  C25   single    1.526  0.020  1.526
 SBA  C24  C26   single    1.526  0.020  1.526
 SBA  C24  H24   single    0.970  0.020  1.090
 SBA  C25  H251  single    0.970  0.020  1.090
 SBA  C25  H252  single    0.970  0.020  1.090
 SBA  C25  H253  single    0.970  0.020  1.090
 SBA  C26  H261  single    0.970  0.020  1.090
 SBA  C26  H262  single    0.970  0.020  1.090
 SBA  C26  H263  single    0.970  0.020  1.090
 SBA  C19  C20   single    1.529  0.020  1.529
 SBA  C19  H191  single    0.970  0.020  1.090
 SBA  C19  H192  single    0.970  0.020  1.090
 SBA  C20  C21   single    1.526  0.020  1.526
 SBA  C20  C22   single    1.525  0.020  1.525
 SBA  C20  H20   single    0.970  0.020  1.090
 SBA  C21  H211  single    0.970  0.020  1.090
 SBA  C21  H212  single    0.970  0.020  1.090
 SBA  C21  H213  single    0.970  0.020  1.090
 SBA  C22  H221  single    0.970  0.020  1.090
 SBA  C22  H222  single    0.970  0.020  1.090
 SBA  C22  H223  single    0.970  0.020  1.090
 SBA  O29  HOT   single    0.850  0.020  0.980
 SBA  C16  O17   single    1.403  0.020  1.403
 SBA  C16  H161  single    0.970  0.020  1.090
 SBA  C16  H162  single    0.970  0.020  1.090
 SBA  O17  C18   single    1.405  0.020  1.405
 SBA  C18  H181  single    0.970  0.020  1.090
 SBA  C18  H182  single    0.970  0.020  1.090
 SBA  C18  H183  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
 SBA  H5    C5   C4    120.01  3.000
 SBA  H5    C5   C6    119.89  3.000
 SBA  C4    C5   C6    120.10  3.000
 SBA  H6    C6   C1    119.90  3.000
 SBA  H6    C6   C5    119.64  3.000
 SBA  C1    C6   C5    120.45  3.000
 SBA  C7    C1   C2    120.64  3.000
 SBA  C7    C1   C6    120.26  3.000
 SBA  C2    C1   C6    119.09  3.000
 SBA  H2    C2   C3    119.79  3.000
 SBA  H2    C2   C1    119.62  3.000
 SBA  C3    C2   C1    120.60  3.000
 SBA  H3    C3   C4    120.19  3.000
 SBA  H3    C3   C2    119.85  3.000
 SBA  C4    C3   C2    119.96  3.000
 SBA  H4    C4   C3    120.17  3.000
 SBA  H4    C4   C5    120.04  3.000
 SBA  C3    C4   C5    119.79  3.000
 SBA  H72   C7   H71   108.05  3.000
 SBA  H72   C7   O8    110.49  3.000
 SBA  H71   C7   O8    109.89  3.000
 SBA  H72   C7   C1    110.60  3.000
 SBA  H71   C7   C1    110.67  3.000
 SBA  O8    C7   C1    107.15  3.000
 SBA  C9    O8   C7    117.05  3.000
 SBA  N10   C9   O27   125.78  3.000
 SBA  N10   C9   O8    110.43  3.000
 SBA  O27   C9   O8    123.79  3.000
 SBA  HNA   N10  C11   117.58  3.000
 SBA  HNA   N10  C9    118.62  3.000
 SBA  C11   N10  C9    123.72  3.000
 SBA  H11   C11  C19   109.57  3.000
 SBA  H11   C11  C12   109.42  3.000
 SBA  C19   C11  C12   108.32  3.000
 SBA  H11   C11  N10   107.96  3.000
 SBA  C19   C11  N10   111.51  3.000
 SBA  C12   C11  N10   110.04  3.000
 SBA  O28   C12  N13   124.57  3.000
 SBA  O28   C12  C11   121.19  3.000
 SBA  N13   C12  C11   114.18  3.000
 SBA  HND   N13  C14   116.19  3.000
 SBA  HND   N13  C12   118.01  3.000
 SBA  C14   N13  C12   125.18  3.000
 SBA  H14   C14  C23   109.31  3.000
 SBA  H14   C14  C15   106.96  3.000
 SBA  C23   C14  C15   113.81  3.000
 SBA  H14   C14  N13   107.21  3.000
 SBA  C23   C14  N13   110.63  3.000
 SBA  C15   C14  N13   108.66  3.000
 SBA  H15   C15  C16   107.70  3.000
 SBA  H15   C15  O29   105.57  3.000
 SBA  C16   C15  O29   112.53  3.000
 SBA  H15   C15  C14   106.48  3.000
 SBA  C16   C15  C14   111.95  3.000
 SBA  O29   C15  C14   112.11  3.000
 SBA  H232  C23  H231  106.11  3.000
 SBA  H232  C23  C24   108.28  3.000
 SBA  H231  C23  C24   108.61  3.000
 SBA  H232  C23  C14   108.72  3.000
 SBA  H231  C23  C14   109.66  3.000
 SBA  C24   C23  C14   115.08  3.000
 SBA  H24   C24  C26   108.22  3.000
 SBA  H24   C24  C25   107.89  3.000
 SBA  C26   C24  C25   110.56  3.000
 SBA  H24   C24  C23   108.38  3.000
 SBA  C26   C24  C23   112.15  3.000
 SBA  C25   C24  C23   109.51  3.000
 SBA  H253  C25  H252  107.68  3.000
 SBA  H253  C25  H251  107.56  3.000
 SBA  H252  C25  H251  107.62  3.000
 SBA  H253  C25  C24   111.03  3.000
 SBA  H252  C25  C24   111.52  3.000
 SBA  H251  C25  C24   111.24  3.000
 SBA  H263  C26  H262  107.12  3.000
 SBA  H263  C26  H261  107.54  3.000
 SBA  H262  C26  H261  107.84  3.000
 SBA  H263  C26  C24   110.76  3.000
 SBA  H262  C26  C24   112.40  3.000
 SBA  H261  C26  C24   110.96  3.000
 SBA  H192  C19  H191  106.27  3.000
 SBA  H192  C19  C20   109.10  3.000
 SBA  H191  C19  C20   109.43  3.000
 SBA  H192  C19  C11   108.61  3.000
 SBA  H191  C19  C11   108.35  3.000
 SBA  C20   C19  C11   114.74  3.000
 SBA  H20   C20  C22   108.43  3.000
 SBA  H20   C20  C21   107.71  3.000
 SBA  C22   C20  C21   110.45  3.000
 SBA  H20   C20  C19   108.27  3.000
 SBA  C22   C20  C19   112.22  3.000
 SBA  C21   C20  C19   109.64  3.000
 SBA  H213  C21  H212  107.79  3.000
 SBA  H213  C21  H211  107.49  3.000
 SBA  H212  C21  H211  107.72  3.000
 SBA  H213  C21  C20   111.13  3.000
 SBA  H212  C21  C20   111.57  3.000
 SBA  H211  C21  C20   110.97  3.000
 SBA  H223  C22  H222  106.99  3.000
 SBA  H223  C22  H221  107.62  3.000
 SBA  H222  C22  H221  107.90  3.000
 SBA  H223  C22  C20   110.74  3.000
 SBA  H222  C22  C20   112.56  3.000
 SBA  H221  C22  C20   110.81  3.000
 SBA  HOT   O29  C15   109.07  3.000
 SBA  H162  C16  H161  106.54  3.000
 SBA  H162  C16  O17   111.00  3.000
 SBA  H161  C16  O17   110.39  3.000
 SBA  H162  C16  C15   109.38  3.000
 SBA  H161  C16  C15   110.57  3.000
 SBA  O17   C16  C15   108.95  3.000
 SBA  C18   O17  C16   112.45  3.000
 SBA  H183  C18  H182  107.80  3.000
 SBA  H183  C18  H181  108.39  3.000
 SBA  H182  C18  H181  108.43  3.000
 SBA  H183  C18  O17   112.03  3.000
 SBA  H182  C18  O17   112.02  3.000
 SBA  H181  C18  O17   108.06  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
 SBA  CONST_01  C2    C1   C6   C5      0.00   0.0  0
 SBA  CONST_02  C2    C3   C4   C5      0.00   0.0  0
 SBA  CONST_03  C3    C4   C5   C6      0.00   0.0  0
 SBA  CONST_04  C3    C2   C1   C6      0.00   0.0  0
 SBA  CONST_05  C4    C5   C6   C1      0.00   0.0  0
 SBA  CONST_06  C4    C3   C2   C1      0.00   0.0  0
 SBA  CONST_07  C7    C1   C6   C5    180.00   0.0  0
 SBA  CONST_08  C7    C1   C2   C3    180.00   0.0  0
 SBA  CONST_09  H3    C3   C4   C5    180.00   0.0  0
 SBA  CONST_10  H4    C4   C5   C6    180.00   0.0  0
 SBA  CONST_11  H2    C2   C1   C6    180.00   0.0  0
 SBA  CONST_12  H5    C5   C6   C1    180.00   0.0  0
 SBA  CONST_13  H6    C6   C1   C2    180.00   0.0  0
 SBA  CONST_14  C14   N13  C12  C11   180.00   0.0  0
 SBA  CONST_15  O28   C12  N13  C14     0.00   0.0  0
 SBA  CONST_16  HND   N13  C12  C11     0.00   0.0  0
 SBA  Var_01    O8    C7   C1   C6     68.94  30.0  2
 SBA  Var_02    O27   C9   O8   C7     -3.49  30.0  3
 SBA  Var_03    C11   N10  C9   O8    178.93  30.0  2
 SBA  Var_04    C21   C20  C19  C11   173.41  30.0  3
 SBA  Var_05    C25   C24  C23  C14   177.27  30.0  3
 SBA  Var_06    H251  C25  C24  C23  -178.55  30.0  3
 SBA  Var_07    H261  C26  C24  C23   -54.03  30.0  3
 SBA  Var_08    H211  C21  C20  C19  -178.06  30.0  3
 SBA  Var_09    H221  C22  C20  C19   -57.77  30.0  3
 SBA  Var_10    H181  C18  O17  C16   179.39  30.0  3
 SBA  Var_11    H161  C16  O17  C18   -57.49  30.0  1

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
 SBA  chir_01  C11  N10  C12  C19  positiv
 SBA  chir_02  C14  N13  C15  C23  positiv
 SBA  chir_03  C15  O29  C14  C16  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
 SBA  plan-1  C5   0.020
 SBA  plan-1  C6   0.020
 SBA  plan-1  C1   0.020
 SBA  plan-1  C2   0.020
 SBA  plan-1  C3   0.020
 SBA  plan-1  C4   0.020
 SBA  plan-1  C7   0.020
 SBA  plan-1  H5   0.020
 SBA  plan-1  H6   0.020
 SBA  plan-1  H2   0.020
 SBA  plan-1  H3   0.020
 SBA  plan-1  H4   0.020
 SBA  plan-2  C11  0.020
 SBA  plan-2  C12  0.020
 SBA  plan-2  N13  0.020
 SBA  plan-2  C14  0.020
 SBA  plan-2  O28  0.020
 SBA  plan-2  HND  0.020
 SBA  plan-3  O8   0.020
 SBA  plan-3  C9   0.020
 SBA  plan-3  O27  0.020
 SBA  plan-3  N10  0.020

