# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 21:07:54 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carbaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](O)[C@]1(NC(=O)[C@H](C)[C@@H]1O)C=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
 SLA  SLA  (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carbaldehyde  ligand  32  15  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SLA
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
 SLA  C1   C  CH1   0   0.063  -0.7415   0.6797   0.7244
 SLA  C2   C  CH1   0  -0.427  -1.7498  -0.4447   0.9756
 SLA  C3   C  C     0   0.568  -2.0035  -1.0175  -0.4043
 SLA  N4   N  NH1   0  -0.636  -1.0035  -0.5963  -1.2057
 SLA  C5   C  CT    0  -0.082   0.0014   0.2215  -0.5590
 SLA  C6   C  C1    0   0.200   0.2616   1.4239  -1.4587
 SLA  O7   O  O     0  -0.360   1.3324   1.9532  -1.5978
 SLA  O8   O  OH1   0  -0.657  -1.3547   1.9131   0.4441
 SLA  C9   C  CH3   0  -0.676  -3.0109  -0.0532   1.7242
 SLA  O10  O  O     0  -0.476  -2.9236  -1.7421  -0.7320
 SLA  C11  C  CH1   0   0.089   1.2738  -0.6059  -0.2606
 SLA  O12  O  OH1   0  -0.657   1.7839  -1.1287  -1.4645
 SLA  C13  C  CH1   0  -0.285   2.3214   0.1075   0.6457
 SLA  C14  C  CH3   0  -0.667   2.4402  -0.6310   1.9783
 SLA  C15  C  CH3   0  -0.671   3.7021   0.2394   0.0086
 SLA  H18  H  H     0   0.222  -0.6229   1.7613  -2.0246
 SLA  H1   H  HCH1  0   0.260  -0.0443   0.7784   1.5595
 SLA  H2   H  HCH1  0   0.292  -1.2354  -1.2313   1.5424
 SLA  H3   H  HNH1  0   0.400  -0.8659  -0.9791  -2.1299
 SLA  H4   H  HOH1  0   0.468  -1.6214   2.3230   1.2732
 SLA  H5   H  HCH3  0   0.247  -3.6327  -0.9298   1.9000
 SLA  H6   H  HCH3  0   0.243  -2.7684   0.3747   2.6975
 SLA  H7   H  HCH3  0   0.237  -3.6064   0.6721   1.1708
 SLA  H8   H  HCH1  0   0.241   0.9232  -1.4903   0.2832
 SLA  H9   H  HOH1  0   0.452   2.2583  -0.4380  -1.9387
 SLA  H10  H  HCH1  0   0.238   1.9746   1.1211   0.8646
 SLA  H11  H  HCH3  0   0.226   2.8130  -1.6472   1.8294
 SLA  H12  H  HCH3  0   0.234   3.1280  -0.1173   2.6514
 SLA  H13  H  HCH3  0   0.225   1.4796  -0.7095   2.4925
 SLA  H14  H  HCH3  0   0.230   3.6894   0.8313  -0.9071
 SLA  H15  H  HCH3  0   0.234   4.3711   0.7493   0.7028
 SLA  H16  H  HCH3  0   0.225   4.1426  -0.7330  -0.2156

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
 SLA  O12  C11  single  1.408  0.020  1.408
 SLA  O10  C3   double  1.216  0.020  1.216
 SLA  C2   C9   single  1.518  0.020  1.518
 SLA  C2   C3   single  1.515  0.020  1.515
 SLA  C2   C1   single  1.531  0.020  1.531
 SLA  C14  C13  single  1.528  0.020  1.528
 SLA  C3   N4   single  1.349  0.020  1.349
 SLA  C11  C13  single  1.558  0.020  1.558
 SLA  C11  C5   single  1.547  0.020  1.547
 SLA  C15  C13  single  1.526  0.020  1.526
 SLA  N4   C5   single  1.448  0.020  1.448
 SLA  C1   C5   single  1.552  0.020  1.552
 SLA  C1   O8   single  1.406  0.020  1.406
 SLA  C5   C6   single  1.524  0.020  1.524
 SLA  C6   O7   double  1.203  0.020  1.203
 SLA  C6   H18  single  0.930  0.020  1.080
 SLA  C1   H1   single  0.970  0.020  1.090
 SLA  C2   H2   single  0.970  0.020  1.090
 SLA  N4   H3   single  0.860  0.020  1.020
 SLA  O8   H4   single  0.850  0.020  0.980
 SLA  C9   H5   single  0.970  0.020  1.090
 SLA  C9   H6   single  0.970  0.020  1.090
 SLA  C9   H7   single  0.970  0.020  1.090
 SLA  C11  H8   single  0.970  0.020  1.090
 SLA  O12  H9   single  0.850  0.020  0.980
 SLA  C13  H10  single  0.970  0.020  1.090
 SLA  C14  H11  single  0.970  0.020  1.090
 SLA  C14  H12  single  0.970  0.020  1.090
 SLA  C14  H13  single  0.970  0.020  1.090
 SLA  C15  H14  single  0.970  0.020  1.090
 SLA  C15  H15  single  0.970  0.020  1.090
 SLA  C15  H16  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
 SLA  H1   C1   O8   110.58  3.000
 SLA  H1   C1   C5   110.69  3.000
 SLA  O8   C1   C5   107.64  3.000
 SLA  H1   C1   C2   111.18  3.000
 SLA  O8   C1   C2   112.94  3.000
 SLA  C5   C1   C2   103.54  3.000
 SLA  H2   C2   C9   108.63  3.000
 SLA  H2   C2   C3   106.13  3.000
 SLA  C9   C2   C3   114.05  3.000
 SLA  H2   C2   C1   107.60  3.000
 SLA  C3   C2   C1   103.80  3.000
 SLA  C9   C2   C1   116.02  3.000
 SLA  O10  C3   N4   125.93  3.000
 SLA  N4   C3   C2   107.39  3.000
 SLA  O10  C3   C2   126.67  3.000
 SLA  H3   N4   C5   121.89  3.000
 SLA  H3   N4   C3   121.76  3.000
 SLA  C5   N4   C3   115.18  3.000
 SLA  C11  C5   C6   113.30  3.000
 SLA  C6   C5   N4   107.48  3.000
 SLA  C11  C5   N4   110.79  3.000
 SLA  C6   C5   C1   109.69  3.000
 SLA  N4   C5   C1   101.76  3.000
 SLA  C11  C5   C1   113.09  3.000
 SLA  H18  C6   O7   121.34  3.000
 SLA  H18  C6   C5   114.04  3.000
 SLA  O7   C6   C5   124.58  3.000
 SLA  H4   O8   C1   108.83  3.000
 SLA  H7   C9   H6   108.28  3.000
 SLA  H7   C9   H5   107.80  3.000
 SLA  H6   C9   H5   107.38  3.000
 SLA  H7   C9   C2   112.04  3.000
 SLA  H6   C9   C2   110.89  3.000
 SLA  H5   C9   C2   110.27  3.000
 SLA  H8   C11  C13  107.22  3.000
 SLA  H8   C11  O12  103.92  3.000
 SLA  C13  C11  O12  115.07  3.000
 SLA  H8   C11  C5   105.32  3.000
 SLA  C13  C11  C5   114.85  3.000
 SLA  O12  C11  C5   109.37  3.000
 SLA  H9   O12  C11  109.46  3.000
 SLA  H10  C13  C15  106.88  3.000
 SLA  H10  C13  C14  107.34  3.000
 SLA  C15  C13  C14  109.60  3.000
 SLA  H10  C13  C11  109.13  3.000
 SLA  C15  C13  C11  113.89  3.000
 SLA  C14  C13  C11  109.77  3.000
 SLA  H13  C14  H12  107.32  3.000
 SLA  H13  C14  H11  107.30  3.000
 SLA  H12  C14  H11  107.87  3.000
 SLA  H13  C14  C13  112.13  3.000
 SLA  H12  C14  C13  111.07  3.000
 SLA  H11  C14  C13  110.93  3.000
 SLA  H16  C15  H15  107.45  3.000
 SLA  H16  C15  H14  108.42  3.000
 SLA  H15  C15  H14  106.72  3.000
 SLA  H16  C15  C13  111.97  3.000
 SLA  H15  C15  C13  109.24  3.000
 SLA  H14  C15  C13  112.76  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
 SLA  CONST_01  C5   N4   C3   C2     0.00   0.0  0
 SLA  CONST_02  O10  C3   N4   C5   180.00   0.0  0
 SLA  CONST_03  H3   N4   C3   C2   180.00   0.0  0
 SLA  Var_01    H11  C14  C13  C11   63.19  30.0  3
 SLA  Var_02    H14  C15  C13  C11   61.34  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
 SLA  chir_01  C1   C2   C5  O8   negativ
 SLA  chir_02  C2   C1   C3  C9   positiv
 SLA  chir_03  C5   N4   C1  C6   positiv
 SLA  chir_04  C11  O12  C5  C13  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
 SLA  plan-1  C2   0.020
 SLA  plan-1  C3   0.020
 SLA  plan-1  N4   0.020
 SLA  plan-1  C5   0.020
 SLA  plan-1  O10  0.020
 SLA  plan-1  H3   0.020
 SLA  plan-2  C5   0.020
 SLA  plan-2  C6   0.020
 SLA  plan-2  O7   0.020
 SLA  plan-2  H18  0.020

