# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 08:49:40 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: (3R,5S)-3-methyl-5-sulfo-D-proline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1C[C@@H](N[C@H]1C(O)=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
 BG3  BG3  (3R,5S)-3-methyl-5-sulfo-D-proline  ligand  22  13  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BG3
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
 BG3  C1   C  C      0   0.401   0.9537  -0.2929  -0.3091
 BG3  C2   C  CH1    0  -0.228   1.3393   0.0284  -1.7735
 BG3  C3   C  CH1    0  -0.227   0.2444  -0.3779  -2.7645
 BG3  C4   C  CH2    0  -0.481  -0.6869   0.8431  -2.7299
 BG3  C5   C  CH1    0  -0.247   0.2098   2.0112  -2.2862
 BG3  C6   C  CH3    0  -0.662   0.7962  -0.6465  -4.1590
 BG3  O1   O  O      0  -0.604   0.9453   0.6506   0.5067
 BG3  N1   N  NH1    0  -0.592   1.5198   1.4440  -2.0571
 BG3  S1   S  S      0   1.404   0.3014   3.3450  -3.5081
 BG3  O2   O  OS     0  -0.784  -1.0775   3.8828  -3.5733
 BG3  O3   O  OS     0  -0.763   0.7499   2.7663  -4.7916
 BG3  O4   O  OS    -1  -0.781   1.2708   4.3151  -2.9521
 BG3  O5   O  OC    -1  -0.617   0.7056  -1.4910  -0.0622
 BG3  H2   H  HCH1   0   0.225   2.2687  -0.5143  -1.9908
 BG3  H3   H  HCH1   0   0.230  -0.2690  -1.2723  -2.4097
 BG3  H41  H  HCH2   0   0.242  -1.1710   1.0148  -3.6922
 BG3  H42  H  HCH2   0   0.245  -1.4827   0.7030  -1.9979
 BG3  H5   H  HCH1   0   0.243  -0.2076   2.4950  -1.3952
 BG3  H61  H  HCH3   0   0.214   1.4976  -1.4831  -4.1495
 BG3  H62  H  HCH3   0   0.215  -0.0079  -0.8993  -4.8535
 BG3  H63  H  HCH3   0   0.231   1.3081   0.2308  -4.5516
 BG3  HN1  H  HNH1   0   0.339   1.9652   1.9032  -1.2747

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
 BG3  C1  C2   single  1.548  0.020  1.548
 BG3  C1  O1   deloc   1.247  0.020  1.247
 BG3  C1  O5   deloc   1.248  0.020  1.248
 BG3  C2  C3   single  1.532  0.020  1.532
 BG3  C2  N1   single  1.455  0.020  1.455
 BG3  C2  H2   single  0.970  0.020  1.090
 BG3  C3  C4   single  1.536  0.020  1.536
 BG3  C3  C6   single  1.524  0.020  1.524
 BG3  C3  H3   single  0.970  0.020  1.090
 BG3  C4  C5   single  1.538  0.020  1.538
 BG3  C4  H41  single  0.970  0.020  1.090
 BG3  C4  H42  single  0.970  0.020  1.090
 BG3  C5  N1   single  1.446  0.020  1.446
 BG3  C5  S1   single  1.811  0.020  1.811
 BG3  C5  H5   single  0.970  0.020  1.090
 BG3  C6  H61  single  0.970  0.020  1.090
 BG3  C6  H62  single  0.970  0.020  1.090
 BG3  C6  H63  single  0.970  0.020  1.090
 BG3  N1  HN1  single  0.890  0.020  1.040
 BG3  S1  O2   deloc   1.482  0.020  1.482
 BG3  S1  O3   deloc   1.478  0.020  1.478
 BG3  S1  O4   deloc   1.480  0.020  1.480

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
 BG3  O5   C1  O1   126.53  3.000
 BG3  O5   C1  C2   115.84  3.000
 BG3  O1   C1  C2   117.61  3.000
 BG3  H2   C2  N1   109.71  3.000
 BG3  H2   C2  C3   110.24  3.000
 BG3  N1   C2  C3   102.75  3.000
 BG3  H2   C2  C1   107.18  3.000
 BG3  N1   C2  C1   114.66  3.000
 BG3  C3   C2  C1   112.27  3.000
 BG3  H3   C3  C6   108.88  3.000
 BG3  H3   C3  C4   111.05  3.000
 BG3  C6   C3  C4   112.36  3.000
 BG3  H3   C3  C2   110.09  3.000
 BG3  C6   C3  C2   112.34  3.000
 BG3  C4   C3  C2   102.00  3.000
 BG3  H42  C4  H41  106.77  3.000
 BG3  H42  C4  C5   109.24  3.000
 BG3  H41  C4  C5   113.19  3.000
 BG3  H42  C4  C3   110.82  3.000
 BG3  H41  C4  C3   111.98  3.000
 BG3  C5   C4  C3   104.88  3.000
 BG3  H5   C5  S1   104.04  3.000
 BG3  H5   C5  N1   112.91  3.000
 BG3  S1   C5  N1   110.49  3.000
 BG3  H5   C5  C4   110.34  3.000
 BG3  S1   C5  C4   113.21  3.000
 BG3  N1   C5  C4   106.02  3.000
 BG3  H63  C6  H62  107.66  3.000
 BG3  H63  C6  H61  108.57  3.000
 BG3  H62  C6  H61  107.53  3.000
 BG3  H63  C6  C3   110.99  3.000
 BG3  H62  C6  C3   110.87  3.000
 BG3  H61  C6  C3   111.09  3.000
 BG3  HN1  N1  C5   110.11  3.000
 BG3  HN1  N1  C2   110.24  3.000
 BG3  C5   N1  C2   107.47  3.000
 BG3  O4   S1  O3   112.60  3.000
 BG3  O4   S1  O2   112.85  3.000
 BG3  O3   S1  O2   112.73  3.000
 BG3  O4   S1  C5   105.21  3.000
 BG3  O3   S1  C5   108.24  3.000
 BG3  O2   S1  C5   104.48  3.000

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
 BG3  chir_01  C2  C1  C3  N1  negativ
 BG3  chir_02  C3  C6  C4  C2  positiv
 BG3  chir_03  C5  S1  N1  C4  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
 BG3  plan-1  C1  0.020
 BG3  plan-1  C2  0.020
 BG3  plan-1  O1  0.020
 BG3  plan-1  O5  0.020

