# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 03:48:22 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: ethyl N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-L-leucyl-L-alaninate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)CC(=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
 RO4  RO4  'ethyl N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-L-leucyl-L-alaninate'  ligand  63  28  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RO4
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
 RO4  O1    O  O     0  -0.476  -0.1348   0.0740  -5.8522
 RO4  O3    O  O     0  -0.492  -0.1759   1.8925  -1.0986
 RO4  O4    O  O     0  -0.478   0.8872  -0.6408   1.0306
 RO4  O29   O  O     0  -0.445  -0.9425   0.8223   5.1472
 RO4  O30   O  O2    0  -0.451   1.1299   0.3583   5.8420
 RO4  O2    O  OH1   0  -0.544   1.5959   1.6674  -7.2000
 RO4  N6    N  NH1   0  -0.371   1.3013   1.8186  -5.8789
 RO4  N7    N  NH1   0  -0.634  -0.2048   0.6273   2.5488
 RO4  N5    N  NH1   0  -0.634  -1.0529  -0.1633  -0.8607
 RO4  C8    C  C     0   0.527   0.3570   1.0473  -5.3080
 RO4  C11   C  C     0   0.587  -0.3839   0.7773  -1.5536
 RO4  C13   C  C     0   0.577  -0.1042  -0.0215   1.3781
 RO4  C28   C  C     0   0.603   0.2224   0.6125   4.9200
 RO4  C10   C  CH1   0  -0.384   0.1279   0.3445  -2.9125
 RO4  C12   C  CH1   0  -0.218  -1.3773   0.0145   0.5279
 RO4  C14   C  CH1   0  -0.209   0.8448   0.6340   3.5357
 RO4  C9    C  CH2   0  -0.584  -0.0202   1.4897  -3.9131
 RO4  C31   C  CH2   0  -0.182   0.7180   0.3515   7.2213
 RO4  C15   C  CH2   0  -0.427   1.6017  -0.1119  -2.7634
 RO4  C19   C  CH2   0  -0.440  -2.3266  -1.0881   1.0049
 RO4  C32   C  CH3   0  -0.689   1.9357   0.0564   8.0618
 RO4  C17   C  CH3   0  -0.653   3.3966  -1.7968  -3.1672
 RO4  C18   C  CH3   0  -0.670   1.1342  -2.5778  -2.4280
 RO4  C21   C  CH3   0  -0.652  -4.4644  -2.3484   0.7822
 RO4  C22   C  CH3   0  -0.664  -4.3940   0.0645   0.0939
 RO4  C27   C  CH3   0  -0.651   1.7771   1.8381   3.3794
 RO4  HO2   H  HOH1  0   0.478   2.4007   1.1348  -7.2371
 RO4  HN6   H  HNH1  0   0.416   1.5798   2.7050  -5.4836
 RO4  HN7   H  HNH1  0   0.402  -1.0354   1.1659   2.7433
 RO4  HN5   H  HNH1  0   0.397  -1.0947  -1.0981  -1.2345
 RO4  H10   H  HCH1  0   0.269  -0.4786  -0.4911  -3.2731
 RO4  H12   H  HCH1  0   0.275  -1.8608   0.9866   0.6545
 RO4  H14   H  HCH1  0   0.291   1.4313  -0.2794   3.4159
 RO4  H16   H  HCH1  0   0.224   1.5849  -1.6230  -4.2886
 RO4  H20   H  HCH1  0   0.223  -3.3362  -1.5411  -0.8351
 RO4  H91   H  HCH2  0   0.286  -1.0617   1.8213  -3.9562
 RO4  H92   H  HCH2  0   0.263   0.5708   2.3485  -3.5900
 RO4  H311  H  HCH2  0   0.240  -0.0531  -0.4071   7.3666
 RO4  H312  H  HCH2  0   0.240   0.2912   1.3227   7.4783
 RO4  H151  H  HCH2  0   0.237   2.2454   0.5860  -3.3070
 RO4  H152  H  HCH2  0   0.245   1.9185  -0.0396  -1.7180
 RO4  H191  H  HCH2  0   0.246  -1.7885  -2.0422   1.0120
 RO4  H192  H  HCH2  0   0.245  -2.5946  -0.8775   2.0445
 RO4  H321  H  HCH3  0   0.241   1.6468   0.0450   9.1124
 RO4  H322  H  HCH3  0   0.238   2.3639  -0.9169   7.8225
 RO4  H323  H  HCH3  0   0.238   2.7045   0.8181   7.9343
 RO4  H171  H  HCH3  0   0.227   3.6406  -2.8007  -3.5177
 RO4  H172  H  HCH3  0   0.225   3.9578  -1.0867  -3.7771
 RO4  H173  H  HCH3  0   0.214   3.7560  -1.7089  -2.1388
 RO4  H181  H  HCH3  0   0.222   1.3241  -2.4559  -1.3591
 RO4  H182  H  HCH3  0   0.221   0.0558  -2.5152  -2.5843
 RO4  H183  H  HCH3  0   0.234   1.4319  -3.5885  -2.7105
 RO4  H211  H  HCH3  0   0.230  -5.3526  -2.5320   0.1761
 RO4  H212  H  HCH3  0   0.227  -3.9105  -3.2861   0.8545
 RO4  H213  H  HCH3  0   0.216  -4.7994  -2.0823   1.7876
 RO4  H221  H  HCH3  0   0.217  -4.6451   0.4387   1.0895
 RO4  H222  H  HCH3  0   0.231  -3.8406   0.8463  -0.4278
 RO4  H223  H  HCH3  0   0.233  -5.3295  -0.0853  -0.4474
 RO4  H271  H  HCH3  0   0.237   1.2287   2.7739   3.4889
 RO4  H272  H  HCH3  0   0.245   2.5808   1.8179   4.1136
 RO4  H273  H  HCH3  0   0.252   2.2267   1.8207   2.3878
 RO4  C16   C  CH1   0  -0.237   1.8955  -1.5350  -3.2413
 RO4  C20   C  CH1   0  -0.234  -3.6077  -1.2383   0.1818

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
 RO4  O1   C8    double  1.219  0.020  1.219
 RO4  O3   C11   double  1.222  0.020  1.222
 RO4  O4   C13   double  1.220  0.020  1.220
 RO4  O29  C28   double  1.205  0.020  1.205
 RO4  O30  C28   single  1.318  0.020  1.318
 RO4  O30  C31   single  1.439  0.020  1.439
 RO4  O2   N6    single  1.362  0.020  1.362
 RO4  O2   HO2   single  0.850  0.020  0.980
 RO4  N6   C8    single  1.346  0.020  1.346
 RO4  N6   HN6   single  0.890  0.020  1.040
 RO4  N7   C13   single  1.342  0.020  1.342
 RO4  N7   C14   single  1.441  0.020  1.441
 RO4  N7   HN7   single  0.860  0.020  1.020
 RO4  N5   C11   single  1.346  0.020  1.346
 RO4  N5   C12   single  1.437  0.020  1.437
 RO4  N5   HN5   single  0.860  0.020  1.020
 RO4  C8   C9    single  1.511  0.020  1.511
 RO4  C11  C10   single  1.515  0.020  1.515
 RO4  C13  C12   single  1.531  0.020  1.531
 RO4  C28  C14   single  1.518  0.020  1.518
 RO4  C10  C9    single  1.528  0.020  1.528
 RO4  C10  C15   single  1.550  0.020  1.550
 RO4  C10  H10   single  0.970  0.020  1.090
 RO4  C12  C19   single  1.531  0.020  1.531
 RO4  C12  H12   single  0.970  0.020  1.090
 RO4  C14  C27   single  1.531  0.020  1.531
 RO4  C14  H14   single  0.970  0.020  1.090
 RO4  C16  C15   single  1.530  0.020  1.530
 RO4  C16  C17   single  1.526  0.020  1.526
 RO4  C16  C18   single  1.526  0.020  1.526
 RO4  C16  H16   single  0.970  0.020  1.090
 RO4  C20  C19   single  1.530  0.020  1.530
 RO4  C20  C21   single  1.525  0.020  1.525
 RO4  C20  C22   single  1.524  0.020  1.524
 RO4  C20  H20   single  0.970  0.020  1.090
 RO4  C9   H91   single  0.970  0.020  1.090
 RO4  C9   H92   single  0.970  0.020  1.090
 RO4  C31  C32   single  1.509  0.020  1.509
 RO4  C31  H311  single  0.970  0.020  1.090
 RO4  C31  H312  single  0.970  0.020  1.090
 RO4  C15  H151  single  0.970  0.020  1.090
 RO4  C15  H152  single  0.970  0.020  1.090
 RO4  C19  H191  single  0.970  0.020  1.090
 RO4  C19  H192  single  0.970  0.020  1.090
 RO4  C32  H321  single  0.970  0.020  1.090
 RO4  C32  H322  single  0.970  0.020  1.090
 RO4  C32  H323  single  0.970  0.020  1.090
 RO4  C17  H171  single  0.970  0.020  1.090
 RO4  C17  H172  single  0.970  0.020  1.090
 RO4  C17  H173  single  0.970  0.020  1.090
 RO4  C18  H181  single  0.970  0.020  1.090
 RO4  C18  H182  single  0.970  0.020  1.090
 RO4  C18  H183  single  0.970  0.020  1.090
 RO4  C21  H211  single  0.970  0.020  1.090
 RO4  C21  H212  single  0.970  0.020  1.090
 RO4  C21  H213  single  0.970  0.020  1.090
 RO4  C22  H221  single  0.970  0.020  1.090
 RO4  C22  H222  single  0.970  0.020  1.090
 RO4  C22  H223  single  0.970  0.020  1.090
 RO4  C27  H271  single  0.970  0.020  1.090
 RO4  C27  H272  single  0.970  0.020  1.090
 RO4  C27  H273  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
 RO4  C31   O30  C28   118.29  3.000
 RO4  HO2   O2   N6    106.19  3.000
 RO4  HN6   N6   C8    122.03  3.000
 RO4  HN6   N6   O2    114.68  3.000
 RO4  C8    N6   O2    119.96  3.000
 RO4  HN7   N7   C14   117.73  3.000
 RO4  HN7   N7   C13   119.20  3.000
 RO4  C14   N7   C13   123.03  3.000
 RO4  HN5   N5   C12   117.63  3.000
 RO4  HN5   N5   C11   118.55  3.000
 RO4  C12   N5   C11   121.54  3.000
 RO4  C9    C8   N6    113.50  3.000
 RO4  C9    C8   O1    123.04  3.000
 RO4  N6    C8   O1    123.45  3.000
 RO4  C10   C11  N5    115.46  3.000
 RO4  C10   C11  O3    122.48  3.000
 RO4  N5    C11  O3    122.04  3.000
 RO4  C12   C13  N7    114.24  3.000
 RO4  C12   C13  O4    121.98  3.000
 RO4  N7    C13  O4    123.71  3.000
 RO4  C14   C28  O30   110.99  3.000
 RO4  C14   C28  O29   124.45  3.000
 RO4  O30   C28  O29   124.54  3.000
 RO4  H10   C10  C15   109.52  3.000
 RO4  H10   C10  C9    107.64  3.000
 RO4  C15   C10  C9    112.07  3.000
 RO4  H10   C10  C11   109.06  3.000
 RO4  C15   C10  C11   108.60  3.000
 RO4  C9    C10  C11   109.91  3.000
 RO4  H12   C12  C19   109.27  3.000
 RO4  H12   C12  C13   108.93  3.000
 RO4  C19   C12  C13   109.00  3.000
 RO4  H12   C12  N5    108.77  3.000
 RO4  C19   C12  N5    110.61  3.000
 RO4  C13   C12  N5    110.24  3.000
 RO4  H14   C14  C27   108.64  3.000
 RO4  H14   C14  C28   107.96  3.000
 RO4  C27   C14  C28   110.73  3.000
 RO4  H14   C14  N7    108.20  3.000
 RO4  C27   C14  N7    112.17  3.000
 RO4  C28   C14  N7    109.02  3.000
 RO4  H92   C9   H91   106.77  3.000
 RO4  H92   C9   C10   110.08  3.000
 RO4  H91   C9   C10   110.20  3.000
 RO4  H92   C9   C8    111.62  3.000
 RO4  H91   C9   C8    106.86  3.000
 RO4  C10   C9   C8    111.16  3.000
 RO4  H312  C31  H311  108.11  3.000
 RO4  H312  C31  C32   111.01  3.000
 RO4  H311  C31  C32   111.11  3.000
 RO4  H312  C31  O30   109.47  3.000
 RO4  H311  C31  O30   109.45  3.000
 RO4  C32   C31  O30   107.68  3.000
 RO4  H152  C15  H151  105.20  3.000
 RO4  H152  C15  C16   107.71  3.000
 RO4  H151  C15  C16   108.98  3.000
 RO4  H152  C15  C10   110.34  3.000
 RO4  H151  C15  C10   108.89  3.000
 RO4  C16   C15  C10   115.24  3.000
 RO4  H192  C19  H191  106.37  3.000
 RO4  H192  C19  C20   108.96  3.000
 RO4  H191  C19  C20   109.22  3.000
 RO4  H192  C19  C12   108.02  3.000
 RO4  H191  C19  C12   108.95  3.000
 RO4  C20   C19  C12   114.97  3.000
 RO4  H323  C32  H322  108.74  3.000
 RO4  H323  C32  H321  107.89  3.000
 RO4  H322  C32  H321  107.84  3.000
 RO4  H323  C32  C31   111.56  3.000
 RO4  H322  C32  C31   111.68  3.000
 RO4  H321  C32  C31   108.98  3.000
 RO4  H173  C17  H172  107.72  3.000
 RO4  H173  C17  H171  107.63  3.000
 RO4  H172  C17  H171  107.71  3.000
 RO4  H173  C17  C16   110.82  3.000
 RO4  H172  C17  C16   111.54  3.000
 RO4  H171  C17  C16   111.25  3.000
 RO4  H183  C18  H182  106.60  3.000
 RO4  H183  C18  H181  108.02  3.000
 RO4  H182  C18  H181  107.79  3.000
 RO4  H183  C18  C16   111.04  3.000
 RO4  H182  C18  C16   112.17  3.000
 RO4  H181  C18  C16   111.01  3.000
 RO4  H213  C21  H212  107.69  3.000
 RO4  H213  C21  H211  107.61  3.000
 RO4  H212  C21  H211  107.78  3.000
 RO4  H213  C21  C20   110.92  3.000
 RO4  H212  C21  C20   111.49  3.000
 RO4  H211  C21  C20   111.17  3.000
 RO4  H223  C22  H222  107.23  3.000
 RO4  H223  C22  H221  107.57  3.000
 RO4  H222  C22  H221  107.87  3.000
 RO4  H223  C22  C20   110.70  3.000
 RO4  H222  C22  C20   112.24  3.000
 RO4  H221  C22  C20   111.02  3.000
 RO4  H273  C27  H272  108.00  3.000
 RO4  H273  C27  H271  108.23  3.000
 RO4  H272  C27  H271  108.63  3.000
 RO4  H273  C27  C14   109.38  3.000
 RO4  H272  C27  C14   111.48  3.000
 RO4  H271  C27  C14   111.01  3.000
 RO4  H16   C16  C18   108.24  3.000
 RO4  H16   C16  C17   108.15  3.000
 RO4  C18   C16  C17   110.35  3.000
 RO4  H16   C16  C15   108.59  3.000
 RO4  C18   C16  C15   111.93  3.000
 RO4  C17   C16  C15   109.48  3.000
 RO4  H20   C20  C22   108.10  3.000
 RO4  H20   C20  C21   107.67  3.000
 RO4  C22   C20  C21   110.80  3.000
 RO4  H20   C20  C19   108.60  3.000
 RO4  C22   C20  C19   112.27  3.000
 RO4  C21   C20  C19   109.26  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
 RO4  CONST_01  O2    N6   C8   O1      0.00   0.0  0
 RO4  CONST_02  C12   N5   C11  O3      0.00   0.0  0
 RO4  CONST_03  C14   N7   C13  O4      0.00   0.0  0
 RO4  CONST_04  C9    C8   N6   O2    180.00   0.0  0
 RO4  CONST_05  C12   N5   C11  C10   180.00   0.0  0
 RO4  CONST_06  C14   N7   C13  C12   180.00   0.0  0
 RO4  CONST_07  HN6   N6   C8   O1    180.00   0.0  0
 RO4  CONST_08  HN5   N5   C11  O3    180.00   0.0  0
 RO4  CONST_09  HN7   N7   C13  O4    180.00   0.0  0
 RO4  Var_01    C10   C9   C8   O1     53.62  30.0  3
 RO4  Var_02    C32   C31  O30  C28  -179.26  30.0  3
 RO4  Var_03    C17   C16  C15  C10   174.34  30.0  1
 RO4  Var_04    C21   C20  C19  C12  -178.96  30.0  1
 RO4  Var_05    H321  C32  C31  O30  -179.92  30.0  3
 RO4  Var_06    H171  C17  C16  C15  -179.07  30.0  3
 RO4  Var_07    H181  C18  C16  C15   -53.92  30.0  3
 RO4  Var_08    H211  C21  C20  C19  -175.83  30.0  3
 RO4  Var_09    H221  C22  C20  C19   -57.26  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
 RO4  chir_01  C10  C11  C9   C15  negativ
 RO4  chir_02  C12  N5   C13  C19  positiv
 RO4  chir_03  C14  N7   C28  C27  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
 RO4  plan-1  O1   0.020
 RO4  plan-1  O2   0.020
 RO4  plan-1  N6   0.020
 RO4  plan-1  C8   0.020
 RO4  plan-1  C9   0.020
 RO4  plan-1  HN6  0.020
 RO4  plan-2  O29  0.020
 RO4  plan-2  O30  0.020
 RO4  plan-2  C28  0.020
 RO4  plan-2  C14  0.020
 RO4  plan-3  O3   0.020
 RO4  plan-3  N5   0.020
 RO4  plan-3  C11  0.020
 RO4  plan-3  C10  0.020
 RO4  plan-3  C12  0.020
 RO4  plan-3  HN5  0.020
 RO4  plan-4  O4   0.020
 RO4  plan-4  N7   0.020
 RO4  plan-4  C13  0.020
 RO4  plan-4  C12  0.020
 RO4  plan-4  C14  0.020
 RO4  plan-4  HN7  0.020

