# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 02:19:50 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: (1S,2S)-2-amino-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)[S](O)(=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
 04F  04F  '(1S,2S)-2-amino-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid'  ligand  29  15  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_04F
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
 04F  N19  N  NH2   0  -0.791  -0.7461  -1.3909   1.8147
 04F  C20  C  CH1   0  -0.147  -0.0481  -0.5737   0.8378
 04F  C21  C  CH1   0  -0.177  -0.9523  -0.2879  -0.3577
 04F  O22  O  OH1   0  -0.623  -1.1770  -1.3353  -1.2312
 04F  C24  C  CH2   0  -0.429   1.2866  -1.1806   0.3855
 04F  C25  C  CH1   0  -0.422   2.0559  -0.4483  -0.7206
 04F  C26  C  CH2   0  -0.466   3.4352  -1.0684  -0.9638
 04F  C27  C  CH2   0  -0.261   4.3758  -0.2547  -0.0701
 04F  N28  N  NH1   0  -0.617   3.6884   1.0156   0.0211
 04F  C29  C  C     0   0.554   2.3892   0.9785  -0.3096
 04F  O30  O  O     0  -0.496   1.6083   1.9184  -0.2652
 04F  H15  H  HNH2  0   0.349  -0.7141  -2.3714   1.5602
 04F  H16  H  HCH1  0   0.271   0.1416   0.3926   1.3066
 04F  H17  H  HCH1  0   0.318  -0.5476   0.5484  -0.9308
 04F  H19  H  HOH1  0   0.464  -1.4683  -2.1200  -0.7510
 04F  H20  H  HCH2  0   0.253   1.9177  -1.2650   1.2754
 04F  H21  H  HCH2  0   0.247   1.1099  -2.2041   0.0424
 04F  H22  H  HCH1  0   0.282   1.4592  -0.4337  -1.6349
 04F  H23  H  HCH2  0   0.255   3.4716  -2.1338  -0.7382
 04F  H24  H  HCH2  0   0.259   3.7202  -0.9417  -2.0091
 04F  H25  H  HCH2  0   0.238   4.5002  -0.7073   0.9178
 04F  H26  H  HCH2  0   0.254   5.3667  -0.1342  -0.5069
 04F  H27  H  HNH1  0   0.397   4.1133   1.8363   0.4244
 04F  S1   S  S     0   1.444  -2.5893   0.2989   0.2426
 04F  O1   O  OS    0  -0.651  -3.4741  -0.8321   0.4495
 04F  O2   O  OS    0  -0.649  -2.4272   1.3127   1.2637
 04F  O3   O  OS    0  -0.718  -3.1209   1.1229  -1.0349
 04F  H31  H  H     0   0.498  -3.5018   0.5408  -1.7118
 04F  H2   H  HNH2  0   0.366  -0.2795  -1.3236   2.7094

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
 04F  O22  C21  single  1.382  0.020  1.382
 04F  C21  C20  single  1.526  0.020  1.526
 04F  C20  C24  single  1.534  0.020  1.534
 04F  C20  N19  single  1.452  0.020  1.452
 04F  C24  C25  single  1.533  0.020  1.533
 04F  C26  C27  single  1.532  0.020  1.532
 04F  C26  C25  single  1.532  0.020  1.532
 04F  C27  N28  single  1.447  0.020  1.447
 04F  C25  C29  single  1.522  0.020  1.522
 04F  C29  N28  single  1.341  0.020  1.341
 04F  C29  O30  double  1.223  0.020  1.223
 04F  N19  H15  single  0.890  0.020  1.040
 04F  C20  H16  single  0.970  0.020  1.090
 04F  C21  H17  single  0.970  0.020  1.090
 04F  O22  H19  single  0.850  0.020  0.980
 04F  C24  H20  single  0.970  0.020  1.090
 04F  C24  H21  single  0.970  0.020  1.090
 04F  C25  H22  single  0.970  0.020  1.090
 04F  C26  H23  single  0.970  0.020  1.090
 04F  C26  H24  single  0.970  0.020  1.090
 04F  C27  H25  single  0.970  0.020  1.090
 04F  C27  H26  single  0.970  0.020  1.090
 04F  N28  H27  single  0.860  0.020  1.020
 04F  C21  S1   single  1.840  0.020  1.840
 04F  S1   O1   double  1.451  0.020  1.451
 04F  S1   O2   double  1.448  0.020  1.448
 04F  S1   O3   single  1.611  0.020  1.611
 04F  O3   H31  single  0.850  0.020  0.980
 04F  N19  H2   single  0.890  0.020  1.040

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
 04F  H2   N19  H15  105.78  3.000
 04F  H2   N19  C20  109.63  3.000
 04F  H15  N19  C20  111.12  3.000
 04F  H16  C20  C24  109.01  3.000
 04F  H16  C20  C21  105.89  3.000
 04F  C24  C20  C21  111.02  3.000
 04F  H16  C20  N19  107.03  3.000
 04F  C24  C20  N19  113.19  3.000
 04F  C21  C20  N19  110.34  3.000
 04F  S1   C21  H17  104.89  3.000
 04F  S1   C21  O22  107.66  3.000
 04F  H17  C21  O22  108.00  3.000
 04F  S1   C21  C20  109.35  3.000
 04F  H17  C21  C20  109.58  3.000
 04F  O22  C21  C20  116.71  3.000
 04F  H19  O22  C21  110.54  3.000
 04F  H21  C24  H20  106.03  3.000
 04F  H21  C24  C25  107.55  3.000
 04F  H20  C24  C25  109.51  3.000
 04F  H21  C24  C20  108.79  3.000
 04F  H20  C24  C20  107.01  3.000
 04F  C25  C24  C20  117.40  3.000
 04F  H22  C25  C29  109.47  3.000
 04F  H22  C25  C26  111.38  3.000
 04F  C29  C25  C26  103.02  3.000
 04F  H22  C25  C24  109.64  3.000
 04F  C29  C25  C24  111.27  3.000
 04F  C26  C25  C24  111.90  3.000
 04F  H24  C26  H23  107.66  3.000
 04F  H24  C26  C27  109.69  3.000
 04F  H23  C26  C27  112.22  3.000
 04F  H24  C26  C25  109.90  3.000
 04F  H23  C26  C25  113.14  3.000
 04F  C27  C26  C25  104.20  3.000
 04F  H26  C27  H25  107.73  3.000
 04F  H26  C27  N28  111.11  3.000
 04F  H25  C27  N28  111.12  3.000
 04F  H26  C27  C26  112.54  3.000
 04F  H25  C27  C26  112.15  3.000
 04F  N28  C27  C26  102.20  3.000
 04F  H27  N28  C29  121.96  3.000
 04F  H27  N28  C27  122.64  3.000
 04F  C29  N28  C27  114.86  3.000
 04F  O30  C29  N28  126.05  3.000
 04F  O30  C29  C25  126.20  3.000
 04F  N28  C29  C25  107.74  3.000
 04F  O3   S1   O2   103.78  3.000
 04F  O3   S1   O1   108.09  3.000
 04F  O2   S1   O1   120.90  3.000
 04F  O3   S1   C21  101.42  3.000
 04F  O2   S1   C21  110.72  3.000
 04F  O1   S1   C21  109.91  3.000
 04F  H31  O3   S1   112.08  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
 04F  CONST_01  C27  N28  C29  C25    0.00   0.0  0
 04F  CONST_02  O30  C29  N28  C27  180.00   0.0  0
 04F  CONST_03  H27  N28  C29  C25  180.00   0.0  0
 04F  Var_01    N28  C27  C26  C25  -26.91  30.0  1
 04F  Var_02    C29  N28  C27  C26   18.22  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
 04F  chir_01  C20  C21  C24  N19  positiv
 04F  chir_02  C21  S1   O22  C20  positiv
 04F  chir_03  C25  C29  C26  C24  negativ

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
 04F  plan-1  C25  0.020
 04F  plan-1  C27  0.020
 04F  plan-1  N28  0.020
 04F  plan-1  C29  0.020
 04F  plan-1  O30  0.020
 04F  plan-1  H27  0.020

