# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 14:56:46 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: N-[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]-L-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(O)=O
#
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
 KEL  KEL  N-[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]-L-alanine  ligand  39  21  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KEL
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
 KEL  O21   O  O     0  -0.460  -0.4183   2.2095   0.4488
 KEL  C18   C  C     0   0.541   0.4113   1.8823  -0.3810
 KEL  N19   N  NH1   0  -0.375   1.3230   2.7264  -0.8958
 KEL  O20   O  OH1   0  -0.542   1.4415   3.9904  -0.4072
 KEL  C17   C  CH2   0  -0.601   0.4783   0.4918  -0.9690
 KEL  C8    C  CH1   0  -0.397   0.3092  -0.6001   0.0911
 KEL  C9    C  C     0   0.622  -1.0541  -0.5620   0.7789
 KEL  O16   O  O     0  -0.496  -1.1767  -0.5571   1.9938
 KEL  N10   N  NH1   0  -0.647  -2.1141  -0.6193  -0.0488
 KEL  C11   C  CH1   0  -0.200  -3.4695  -0.5311   0.4296
 KEL  C15   C  CH3   0  -0.650  -3.9130   0.9175   0.6579
 KEL  C12   C  C     0   0.546  -4.3845  -1.2247  -0.5587
 KEL  O14   O  O     0  -0.435  -4.0491  -1.6148  -1.6483
 KEL  O13   O  OH1   0  -0.587  -5.6146  -1.3303  -0.0833
 KEL  C16   C  CH2   0  -0.509   1.4422  -0.5882   1.1243
 KEL  C23   C  CR6   0   0.132   2.7968  -0.7371   0.4878
 KEL  C24   C  CR16  0  -0.326   3.6697   0.3431   0.3849
 KEL  C19   C  CR16  0  -0.237   4.9089   0.2047  -0.2290
 KEL  C20   C  CR16  0  -0.273   5.2944  -1.0219  -0.7509
 KEL  C21   C  CR16  0  -0.239   4.4341  -2.1091  -0.6506
 KEL  C22   C  CR16  0  -0.306   3.1981  -1.9652  -0.0370
 KEL  HN19  H  HNH1  0   0.413   2.0917   2.4161  -1.4727
 KEL  HO20  H  HOH1  0   0.479   0.9300   4.5583  -0.9985
 KEL  H171  H  HCH2  0   0.292  -0.2989   0.4220  -1.7334
 KEL  H172  H  HCH2  0   0.275   1.4151   0.3291  -1.5046
 KEL  H8    H  HCH1  0   0.296   0.3486  -1.5543  -0.4481
 KEL  HN10  H  HNH1  0   0.396  -1.9742  -0.5935  -1.0464
 KEL  H11   H  HCH1  0   0.291  -3.5370  -1.0724   1.3768
 KEL  H151  H  HCH3  0   0.241  -4.9182   0.9660   1.0730
 KEL  H152  H  HCH3  0   0.255  -3.2328   1.3947   1.3603
 KEL  H153  H  HCH3  0   0.234  -3.8908   1.4837  -0.2732
 KEL  HO13  H  HOH1  0   0.487  -6.1931  -1.7471  -0.7398
 KEL  H161  H  HCH2  0   0.253   1.4062   0.3332   1.7100
 KEL  H162  H  HCH2  0   0.263   1.2816  -1.4057   1.8293
 KEL  H24   H  HCR6  0   0.249   3.3816   1.3044   0.7949
 KEL  H19   H  HCR6  0   0.255   5.5724   1.0571  -0.2982
 KEL  H20   H  HCR6  0   0.254   6.2591  -1.1327  -1.2293
 KEL  H21   H  HCR6  0   0.254   4.7291  -3.0721  -1.0476
 KEL  H22   H  HCR6  0   0.248   2.5367  -2.8211   0.0387

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
 KEL  O14  C12   double    1.205  0.020  1.205
 KEL  C12  C11   single    1.515  0.020  1.515
 KEL  C12  O13   single    1.323  0.020  1.323
 KEL  O16  C9    double    1.221  0.020  1.221
 KEL  C11  C15   single    1.532  0.020  1.532
 KEL  C11  N10   single    1.440  0.020  1.440
 KEL  C9   N10   single    1.346  0.020  1.346
 KEL  C9   C8    single    1.527  0.020  1.527
 KEL  C17  C8    single    1.531  0.020  1.531
 KEL  C17  C18   single    1.511  0.020  1.511
 KEL  C8   C16   single    1.533  0.020  1.533
 KEL  C22  C21   aromatic  1.387  0.020  1.387
 KEL  C22  C23   aromatic  1.394  0.020  1.394
 KEL  C16  C23   single    1.504  0.020  1.504
 KEL  N19  C18   single    1.345  0.020  1.345
 KEL  N19  O20   single    1.360  0.020  1.360
 KEL  C18  O21   double    1.218  0.020  1.218
 KEL  C21  C20   aromatic  1.390  0.020  1.390
 KEL  C23  C24   aromatic  1.393  0.020  1.393
 KEL  C20  C19   aromatic  1.388  0.020  1.388
 KEL  C24  C19   aromatic  1.390  0.020  1.390
 KEL  N19  HN19  single    0.860  0.020  1.020
 KEL  O20  HO20  single    0.850  0.020  0.980
 KEL  C17  H171  single    0.970  0.020  1.090
 KEL  C17  H172  single    0.970  0.020  1.090
 KEL  C8   H8    single    0.970  0.020  1.090
 KEL  N10  HN10  single    0.860  0.020  1.020
 KEL  C11  H11   single    0.970  0.020  1.090
 KEL  C15  H151  single    0.970  0.020  1.090
 KEL  C15  H152  single    0.970  0.020  1.090
 KEL  C15  H153  single    0.970  0.020  1.090
 KEL  O13  HO13  single    0.850  0.020  0.980
 KEL  C16  H161  single    0.970  0.020  1.090
 KEL  C16  H162  single    0.970  0.020  1.090
 KEL  C24  H24   single    0.930  0.020  1.080
 KEL  C19  H19   single    0.930  0.020  1.080
 KEL  C20  H20   single    0.930  0.020  1.080
 KEL  C21  H21   single    0.930  0.020  1.080
 KEL  C22  H22   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
 KEL  C17   C18  N19   113.49  3.000
 KEL  N19   C18  O21   123.63  3.000
 KEL  C17   C18  O21   122.85  3.000
 KEL  HN19  N19  O20   115.11  3.000
 KEL  HN19  N19  C18   122.81  3.000
 KEL  O20   N19  C18   120.32  3.000
 KEL  HO20  O20  N19   106.27  3.000
 KEL  H172  C17  H171  104.93  3.000
 KEL  H172  C17  C8    109.16  3.000
 KEL  H171  C17  C8    111.12  3.000
 KEL  H172  C17  C18   111.49  3.000
 KEL  H171  C17  C18   107.43  3.000
 KEL  C8    C17  C18   112.45  3.000
 KEL  H8    C8   C16   108.15  3.000
 KEL  H8    C8   C9    105.97  3.000
 KEL  C16   C8   C9    110.84  3.000
 KEL  H8    C8   C17   106.03  3.000
 KEL  C16   C8   C17   112.29  3.000
 KEL  C9    C8   C17   113.11  3.000
 KEL  N10   C9   O16   122.20  3.000
 KEL  N10   C9   C8    115.14  3.000
 KEL  O16   C9   C8    122.53  3.000
 KEL  HN10  N10  C11   117.25  3.000
 KEL  HN10  N10  C9    119.89  3.000
 KEL  C11   N10  C9    122.30  3.000
 KEL  H11   C11  C12   107.54  3.000
 KEL  H11   C11  C15   108.74  3.000
 KEL  C12   C11  C15   110.81  3.000
 KEL  H11   C11  N10   108.40  3.000
 KEL  C15   C11  N10   112.32  3.000
 KEL  C12   C11  N10   108.89  3.000
 KEL  H153  C15  H152  108.11  3.000
 KEL  H153  C15  H151  108.75  3.000
 KEL  H152  C15  H151  108.16  3.000
 KEL  H153  C15  C11   110.98  3.000
 KEL  H152  C15  C11   109.26  3.000
 KEL  H151  C15  C11   111.48  3.000
 KEL  O13   C12  O14   123.91  3.000
 KEL  O13   C12  C11   111.33  3.000
 KEL  O14   C12  C11   124.75  3.000
 KEL  HO13  O13  C12   110.24  3.000
 KEL  H162  C16  H161  106.30  3.000
 KEL  H162  C16  C23   109.37  3.000
 KEL  H161  C16  C23   109.89  3.000
 KEL  H162  C16  C8    108.70  3.000
 KEL  H161  C16  C8    110.09  3.000
 KEL  C23   C16  C8    112.30  3.000
 KEL  C22   C23  C24   118.35  3.000
 KEL  C24   C23  C16   121.26  3.000
 KEL  C22   C23  C16   120.38  3.000
 KEL  H24   C24  C19   119.49  3.000
 KEL  H24   C24  C23   119.56  3.000
 KEL  C19   C24  C23   120.95  3.000
 KEL  H19   C19  C20   120.12  3.000
 KEL  H19   C19  C24   119.76  3.000
 KEL  C20   C19  C24   120.12  3.000
 KEL  H20   C20  C21   120.23  3.000
 KEL  H20   C20  C19   120.29  3.000
 KEL  C21   C20  C19   119.49  3.000
 KEL  H21   C21  C22   119.82  3.000
 KEL  H21   C21  C20   120.04  3.000
 KEL  C22   C21  C20   120.14  3.000
 KEL  H22   C22  C21   119.50  3.000
 KEL  H22   C22  C23   119.55  3.000
 KEL  C21   C22  C23   120.95  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
 KEL  CONST_01  C20   C21  C22  C23    0.00   0.0  0
 KEL  CONST_02  C20   C19  C24  C23    0.00   0.0  0
 KEL  CONST_03  C21   C22  C23  C24    0.00   0.0  0
 KEL  CONST_04  C21   C20  C19  C24    0.00   0.0  0
 KEL  CONST_05  C22   C21  C20  C19    0.00   0.0  0
 KEL  CONST_06  C22   C23  C24  C19    0.00   0.0  0
 KEL  CONST_07  C21   C22  C23  C16  180.00   0.0  0
 KEL  CONST_08  C19   C24  C23  C16  180.00   0.0  0
 KEL  CONST_09  H21   C21  C22  C23  180.00   0.0  0
 KEL  CONST_10  H19   C19  C24  C23  180.00   0.0  0
 KEL  CONST_11  H22   C22  C23  C24  180.00   0.0  0
 KEL  CONST_12  H20   C20  C19  C24  180.00   0.0  0
 KEL  CONST_13  H24   C24  C19  C20  180.00   0.0  0
 KEL  CONST_14  O20   N19  C18  O21    0.00   0.0  0
 KEL  CONST_15  C17   C18  N19  O20  180.00   0.0  0
 KEL  CONST_16  C11   N10  C9   C8   180.00   0.0  0
 KEL  CONST_17  C11   N10  C9   O16    0.00   0.0  0
 KEL  CONST_18  HN19  N19  C18  O21  180.00   0.0  0
 KEL  CONST_19  HN10  N10  C9   C8     0.00   0.0  0
 KEL  CONST_20  HO13  O13  C12  C11  180.00   0.0  0
 KEL  Var_01    C22   C23  C16  C8   -72.52  30.0  2
 KEL  Var_02    C8    C17  C18  O21  -43.59  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
 KEL  chir_01  C8   C9   C17  C16  negativ
 KEL  chir_02  C11  N10  C12  C15  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
 KEL  plan-1  C16   0.020
 KEL  plan-1  C23   0.020
 KEL  plan-1  C24   0.020
 KEL  plan-1  C19   0.020
 KEL  plan-1  C20   0.020
 KEL  plan-1  C21   0.020
 KEL  plan-1  C22   0.020
 KEL  plan-1  H24   0.020
 KEL  plan-1  H19   0.020
 KEL  plan-1  H20   0.020
 KEL  plan-1  H21   0.020
 KEL  plan-1  H22   0.020
 KEL  plan-2  O21   0.020
 KEL  plan-2  C18   0.020
 KEL  plan-2  N19   0.020
 KEL  plan-2  O20   0.020
 KEL  plan-2  C17   0.020
 KEL  plan-2  HN19  0.020
 KEL  plan-3  C8    0.020
 KEL  plan-3  C9    0.020
 KEL  plan-3  O16   0.020
 KEL  plan-3  N10   0.020
 KEL  plan-3  C11   0.020
 KEL  plan-3  HN10  0.020
 KEL  plan-4  C11   0.020
 KEL  plan-4  C12   0.020
 KEL  plan-4  O14   0.020
 KEL  plan-4  O13   0.020
 KEL  plan-4  HO13  0.020

