# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 13:22:08 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  38  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  -0.438  -0.5259   2.1462   0.3226
 KEL  C18   C  C      0   0.548   0.2909   1.8003  -0.5091
 KEL  N19   N  NH1    0  -0.388   1.1560   2.6559  -1.0909
 KEL  O20   O  OH1    0  -0.534   1.0029   3.9981  -0.9130
 KEL  C17   C  CH2    0  -0.636   0.4262   0.3743  -1.0041
 KEL  C8    C  CH1    0  -0.354   0.3150  -0.6567   0.1233
 KEL  C9    C  C      0   0.636  -1.0349  -0.6249   0.8420
 KEL  O16   O  O      0  -0.610  -1.1253  -0.5436   2.0613
 KEL  N10   N  NH1    0  -0.618  -2.0959  -0.6196   0.0296
 KEL  C11   C  CH1    0  -0.189  -3.4723  -0.5615   0.4677
 KEL  C15   C  CH3    0  -0.640  -3.8516   0.8300   0.9550
 KEL  C12   C  C      0   0.391  -4.3890  -0.9999  -0.6920
 KEL  O14   O  O      0  -0.530  -3.8407  -1.2327  -1.7911
 KEL  O13   O  OC    -1  -0.760  -5.5884  -1.1151  -0.4244
 KEL  C16   C  CH2    0  -0.528   1.4552  -0.5420   1.1367
 KEL  C23   C  CR6    0   0.210   2.8091  -0.7003   0.5011
 KEL  C24   C  CR16   0  -0.329   3.6429   0.3949   0.2907
 KEL  C19   C  CR16   0  -0.213   4.8798   0.2459  -0.3262
 KEL  C20   C  CR16   0  -0.274   5.3026  -1.0093  -0.7421
 KEL  C21   C  CR16   0  -0.270   4.4806  -2.1115  -0.5376
 KEL  C22   C  CR16   0  -0.342   3.2462  -1.9546   0.0774
 KEL  HN19  H  HNH1   0   0.371   1.7079   2.3961  -1.8962
 KEL  HO20  H  HOH1   0   0.480   1.6307   4.2555  -0.2265
 KEL  H171  H  HCH2   0   0.315  -0.3554   0.2167  -1.7516
 KEL  H172  H  HCH2   0   0.304   1.3652   0.2300  -1.5414
 KEL  H8    H  HCH1   0   0.271   0.3816  -1.6410  -0.3570
 KEL  HN10  H  HNH1   0   0.391  -1.9943  -0.7557  -0.9655
 KEL  H11   H  HCH1   0   0.295  -3.6223  -1.2681   1.2907
 KEL  H151  H  HCH3   0   0.169  -4.8918   0.8476   1.2780
 KEL  H152  H  HCH3   0   0.267  -3.2297   1.1310   1.7943
 KEL  H153  H  HCH3   0   0.260  -3.7254   1.5709   0.1644
 KEL  H161  H  HCH2   0   0.241   1.3929   0.4136   1.6625
 KEL  H162  H  HCH2   0   0.243   1.3145  -1.3138   1.8948
 KEL  H24   H  HCR6   0   0.258   3.3189   1.3782   0.6071
 KEL  H19   H  HCR6   0   0.250   5.5092   1.1126  -0.4853
 KEL  H20   H  HCR6   0   0.257   6.2645  -1.1304  -1.2236
 KEL  H21   H  HCR6   0   0.263   4.8018  -3.0943  -0.8545
 KEL  H22   H  HCR6   0   0.233   2.6150  -2.8239   0.2337

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   deloc     1.250  0.020  1.250
 KEL  C12  C11   single    1.542  0.020  1.542
 KEL  C12  O13   deloc     1.234  0.020  1.234
 KEL  O16  C9    double    1.225  0.020  1.225
 KEL  C11  C15   single    1.522  0.020  1.522
 KEL  C11  N10   single    1.446  0.020  1.446
 KEL  C9   N10   single    1.336  0.020  1.336
 KEL  C9   C8    single    1.530  0.020  1.530
 KEL  C17  C8    single    1.532  0.020  1.532
 KEL  C17  C18   single    1.516  0.020  1.516
 KEL  C8   C16   single    1.530  0.020  1.530
 KEL  C22  C21   aromatic  1.388  0.020  1.388
 KEL  C22  C23   aromatic  1.394  0.020  1.394
 KEL  C16  C23   single    1.504  0.020  1.504
 KEL  N19  C18   single    1.349  0.020  1.349
 KEL  N19  O20   single    1.363  0.020  1.363
 KEL  C18  O21   double    1.216  0.020  1.216
 KEL  C21  C20   aromatic  1.390  0.020  1.390
 KEL  C23  C24   aromatic  1.392  0.020  1.392
 KEL  C20  C19   aromatic  1.388  0.020  1.388
 KEL  C24  C19   aromatic  1.390  0.020  1.390
 KEL  N19  HN19  single    0.890  0.020  1.040
 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  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   113.50  3.000
 KEL  N19   C18  O21   123.06  3.000
 KEL  C17   C18  O21   123.44  3.000
 KEL  HN19  N19  O20   114.76  3.000
 KEL  HN19  N19  C18   122.08  3.000
 KEL  O20   N19  C18   119.77  3.000
 KEL  HO20  O20  N19   106.41  3.000
 KEL  H172  C17  H171  105.04  3.000
 KEL  H172  C17  C8    109.62  3.000
 KEL  H171  C17  C8    110.76  3.000
 KEL  H172  C17  C18   111.23  3.000
 KEL  H171  C17  C18   107.17  3.000
 KEL  C8    C17  C18   112.73  3.000
 KEL  H8    C8   C16   108.18  3.000
 KEL  H8    C8   C9    106.13  3.000
 KEL  C16   C8   C9    110.18  3.000
 KEL  H8    C8   C17   106.10  3.000
 KEL  C16   C8   C17   112.52  3.000
 KEL  C9    C8   C17   113.32  3.000
 KEL  N10   C9   O16   123.10  3.000
 KEL  N10   C9   C8    114.53  3.000
 KEL  O16   C9   C8    122.28  3.000
 KEL  HN10  N10  C11   113.58  3.000
 KEL  HN10  N10  C9    121.25  3.000
 KEL  C11   N10  C9    124.88  3.000
 KEL  H11   C11  C12   107.48  3.000
 KEL  H11   C11  C15   108.37  3.000
 KEL  C12   C11  C15   110.64  3.000
 KEL  H11   C11  N10   109.41  3.000
 KEL  C15   C11  N10   111.78  3.000
 KEL  C12   C11  N10   109.07  3.000
 KEL  H153  C15  H152  107.78  3.000
 KEL  H153  C15  H151  108.32  3.000
 KEL  H152  C15  H151  108.23  3.000
 KEL  H153  C15  C11   111.10  3.000
 KEL  H152  C15  C11   110.95  3.000
 KEL  H151  C15  C11   110.35  3.000
 KEL  O13   C12  O14   126.83  3.000
 KEL  O13   C12  C11   116.18  3.000
 KEL  O14   C12  C11   116.96  3.000
 KEL  H162  C16  H161  106.09  3.000
 KEL  H162  C16  C23   109.58  3.000
 KEL  H161  C16  C23   110.29  3.000
 KEL  H162  C16  C8    108.13  3.000
 KEL  H161  C16  C8    110.00  3.000
 KEL  C23   C16  C8    112.52  3.000
 KEL  C22   C23  C24   118.29  3.000
 KEL  C24   C23  C16   121.34  3.000
 KEL  C22   C23  C16   120.35  3.000
 KEL  H24   C24  C19   119.56  3.000
 KEL  H24   C24  C23   119.41  3.000
 KEL  C19   C24  C23   121.03  3.000
 KEL  H19   C19  C20   120.17  3.000
 KEL  H19   C19  C24   119.77  3.000
 KEL  C20   C19  C24   120.06  3.000
 KEL  H20   C20  C21   120.14  3.000
 KEL  H20   C20  C19   120.34  3.000
 KEL  C21   C20  C19   119.52  3.000
 KEL  H21   C21  C22   119.78  3.000
 KEL  H21   C21  C20   120.12  3.000
 KEL  C22   C21  C20   120.10  3.000
 KEL  H22   C22  C21   119.37  3.000
 KEL  H22   C22  C23   119.63  3.000
 KEL  C21   C22  C23   121.00  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  Var_01    C22   C23  C16  C8   -73.32  30.0  2
 KEL  Var_02    C8    C17  C18  O21  -41.81  30.0  2

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

