# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 15:35:40 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: (2R,3R)-2,3-dihydroxy-4-oxo-4-(phenylamino)butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]([C@@H](O)C(=O)Nc1ccccc1)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
 2T3  2T3  '(2R,3R)-2,3-dihydroxy-4-oxo-4-(phenylamino)butanoic acid'  ligand  26  16  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2T3
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
 2T3  O4   O  OC    -1  -0.618  -0.4919   0.1561   2.6497
 2T3  C4   C  C      0   0.402  -1.2736   0.2273   1.6814
 2T3  O41  O  O      0  -0.586  -2.3859   0.7716   1.6395
 2T3  C3   C  CH1    0  -0.133  -0.7512  -0.4474   0.3899
 2T3  O3   O  OH1    0  -0.666  -1.6809  -0.2914  -0.6564
 2T3  C2   C  CH1    0  -0.102  -0.4996  -1.9385   0.6711
 2T3  O2   O  OH1    0  -0.655  -1.6488  -2.5782   1.1393
 2T3  C1   C  C      0   0.474   0.0135  -2.6265  -0.5953
 2T3  O11  O  O      0  -0.455  -0.7106  -3.3131  -1.2917
 2T3  N1   N  NH1    0  -0.735   1.3134  -2.3546  -0.8712
 2T3  C16  C  CR6    0   0.376   2.0933  -2.7416  -1.9663
 2T3  C17  C  CR16   0  -0.349   3.4423  -2.3776  -1.9359
 2T3  C18  C  CR16   0  -0.244   4.2886  -2.7125  -2.9786
 2T3  C19  C  CR16   0  -0.273   3.8079  -3.4182  -4.0743
 2T3  C20  C  CR16   0  -0.244   2.4689  -3.7771  -4.1060
 2T3  C21  C  CR16   0  -0.317   1.6069  -3.4487  -3.0673
 2T3  H3   H  HCH1   0   0.225   0.2077   0.0274   0.1386
 2T3  HO3  H  HOH1   0   0.450  -1.2271  -0.4046  -1.4969
 2T3  H2   H  HCH1   0   0.270   0.2565  -2.0150   1.4568
 2T3  HO2  H  HOH1   0   0.443  -2.3630  -2.4089   0.5139
 2T3  HN1  H  HNH1   0   0.416   1.8114  -1.8232  -0.1720
 2T3  H17  H  HCR6   0   0.270   3.8312  -1.8287  -1.0862
 2T3  H18  H  HCR6   0   0.260   5.3292  -2.4194  -2.9310
 2T3  H19  H  HCR6   0   0.255   4.4682  -3.6834  -4.8893
 2T3  H20  H  HCR6   0   0.258   2.0763  -4.3243  -4.9534
 2T3  H21  H  HCR6   0   0.279   0.5726  -3.7438  -3.1239

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
 2T3  O4   C4   deloc     1.247  0.020  1.247
 2T3  C4   O41  deloc     1.239  0.020  1.239
 2T3  C4   C3   single    1.548  0.020  1.548
 2T3  C3   C2   single    1.538  0.020  1.538
 2T3  C3   O3   single    1.408  0.020  1.408
 2T3  C3   H3   single    0.970  0.020  1.090
 2T3  O3   HO3  single    0.850  0.020  0.980
 2T3  C2   C1   single    1.530  0.020  1.530
 2T3  C2   O2   single    1.396  0.020  1.396
 2T3  C2   H2   single    0.970  0.020  1.090
 2T3  O2   HO2  single    0.850  0.020  0.980
 2T3  C1   N1   single    1.356  0.020  1.356
 2T3  C1   O11  double    1.217  0.020  1.217
 2T3  N1   C16  single    1.399  0.020  1.399
 2T3  N1   HN1  single    0.860  0.020  1.020
 2T3  C16  C17  aromatic  1.398  0.020  1.398
 2T3  C16  C21  aromatic  1.396  0.020  1.396
 2T3  C17  C18  aromatic  1.384  0.020  1.384
 2T3  C17  H17  single    0.930  0.020  1.080
 2T3  C18  C19  aromatic  1.389  0.020  1.389
 2T3  C18  H18  single    0.930  0.020  1.080
 2T3  C19  C20  aromatic  1.387  0.020  1.387
 2T3  C19  H19  single    0.930  0.020  1.080
 2T3  C20  C21  aromatic  1.389  0.020  1.389
 2T3  C20  H20  single    0.930  0.020  1.080
 2T3  C21  H21  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
 2T3  C3   C4   O41  117.79  3.000
 2T3  C3   C4   O4   114.31  3.000
 2T3  O41  C4   O4   127.90  3.000
 2T3  H3   C3   C2   108.53  3.000
 2T3  H3   C3   O3   110.99  3.000
 2T3  C2   C3   O3   110.56  3.000
 2T3  H3   C3   C4   107.27  3.000
 2T3  O3   C3   C4   110.42  3.000
 2T3  C2   C3   C4   108.98  3.000
 2T3  HO3  O3   C3   108.95  3.000
 2T3  H2   C2   C1   109.36  3.000
 2T3  H2   C2   O2   107.23  3.000
 2T3  C1   C2   O2   110.34  3.000
 2T3  H2   C2   C3   108.20  3.000
 2T3  O2   C2   C3   111.77  3.000
 2T3  C1   C2   C3   109.85  3.000
 2T3  HO2  O2   C2   108.16  3.000
 2T3  N1   C1   O11  124.54  3.000
 2T3  O11  C1   C2   121.87  3.000
 2T3  N1   C1   C2   113.56  3.000
 2T3  HN1  N1   C16  114.38  3.000
 2T3  HN1  N1   C1   115.93  3.000
 2T3  C16  N1   C1   129.64  3.000
 2T3  C21  C16  C17  119.04  3.000
 2T3  C21  C16  N1   124.28  3.000
 2T3  C17  C16  N1   116.68  3.000
 2T3  H17  C17  C18  119.59  3.000
 2T3  H17  C17  C16  119.69  3.000
 2T3  C18  C17  C16  120.72  3.000
 2T3  H18  C18  C19  120.33  3.000
 2T3  H18  C18  C17  119.29  3.000
 2T3  C19  C18  C17  120.37  3.000
 2T3  H19  C19  C20  120.58  3.000
 2T3  H19  C19  C18  120.50  3.000
 2T3  C20  C19  C18  118.92  3.000
 2T3  H20  C20  C21  118.67  3.000
 2T3  H20  C20  C19  119.93  3.000
 2T3  C21  C20  C19  121.40  3.000
 2T3  H21  C21  C20  119.45  3.000
 2T3  H21  C21  C16  120.99  3.000
 2T3  C20  C21  C16  119.55  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
 2T3  CONST_01  C19  C18  C17  C16    0.00  0.0  0
 2T3  CONST_02  C19  C20  C21  C16    0.00  0.0  0
 2T3  CONST_03  C20  C21  C16  C17    0.00  0.0  0
 2T3  CONST_04  C20  C19  C18  C17    0.00  0.0  0
 2T3  CONST_05  C21  C16  C17  C18    0.00  0.0  0
 2T3  CONST_06  C21  C20  C19  C18    0.00  0.0  0
 2T3  CONST_07  C18  C17  C16  N1   180.00  0.0  0
 2T3  CONST_08  C20  C21  C16  N1   180.00  0.0  0
 2T3  CONST_09  H18  C18  C17  C16  180.00  0.0  0
 2T3  CONST_10  H20  C20  C21  C16  180.00  0.0  0
 2T3  CONST_11  H21  C21  C16  C17  180.00  0.0  0
 2T3  CONST_12  H19  C19  C18  C17  180.00  0.0  0
 2T3  CONST_13  H17  C17  C18  C19  180.00  0.0  0
 2T3  CONST_14  C17  C16  N1   C1   180.00  0.0  0
 2T3  CONST_15  C21  C16  N1   C1     0.00  0.0  0
 2T3  CONST_16  HN1  N1   C16  C17    0.00  0.0  0
 2T3  CONST_17  C16  N1   C1   C2   180.00  0.0  0
 2T3  CONST_18  C16  N1   C1   O11    0.00  0.0  0

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
 2T3  chir_01  C3  C4  C2  O3  negativ
 2T3  chir_02  C2  O2  C3  C1  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
 2T3  plan-1  N1   0.020
 2T3  plan-1  C16  0.020
 2T3  plan-1  C17  0.020
 2T3  plan-1  C18  0.020
 2T3  plan-1  C19  0.020
 2T3  plan-1  C20  0.020
 2T3  plan-1  C21  0.020
 2T3  plan-1  H17  0.020
 2T3  plan-1  H18  0.020
 2T3  plan-1  H19  0.020
 2T3  plan-1  H20  0.020
 2T3  plan-1  H21  0.020
 2T3  plan-2  C2   0.020
 2T3  plan-2  C1   0.020
 2T3  plan-2  O11  0.020
 2T3  plan-2  N1   0.020
 2T3  plan-2  C16  0.020
 2T3  plan-2  HN1  0.020
 2T3  plan-3  O4   0.020
 2T3  plan-3  C4   0.020
 2T3  plan-3  O41  0.020
 2T3  plan-3  C3   0.020

