# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 06:37:36 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  24  13  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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   0.542   0.9368  -0.3403  -0.3246
 BG3  C2   C  CH1   0  -0.211   1.3253   0.0560  -1.7381
 BG3  C3   C  CH1   0  -0.254   0.2193  -0.3582  -2.7287
 BG3  C4   C  CH2   0  -0.502  -0.7476   0.8317  -2.6448
 BG3  C5   C  CH1   0  -0.250   0.1189   2.0208  -2.2012
 BG3  C6   C  CH3   0  -0.665   0.7805  -0.6048  -4.1222
 BG3  O1   O  O     0  -0.433   0.4848   0.4176   0.4964
 BG3  N1   N  NH1   0  -0.582   1.4096   1.4865  -1.9096
 BG3  S1   S  S     0   1.445   0.2580   3.2566  -3.5324
 BG3  O2   O  OS    0  -0.658  -1.0359   3.8943  -3.7069
 BG3  O3   O  OS    0  -0.647   0.9496   2.7228  -4.6867
 BG3  O4   O  OS    0  -0.716   1.2974   4.3125  -2.9119
 BG3  O5   O  OH1   0  -0.590   1.1369  -1.6326  -0.1076
 BG3  H2   H  HCH1  0   0.294   2.2762  -0.4243  -1.9869
 BG3  H3   H  HCH1  0   0.275  -0.2826  -1.2677  -2.3951
 BG3  H41  H  HCH2  0   0.279  -1.2810   0.9946  -3.5819
 BG3  H42  H  HCH2  0   0.287  -1.5070   0.6620  -1.8826
 BG3  H5   H  HCH1  0   0.311  -0.3476   2.5798  -1.3836
 BG3  H61  H  HCH3  0   0.235   1.4307  -1.4802  -4.1233
 BG3  H62  H  HCH3  0   0.235  -0.0272  -0.7919  -4.8311
 BG3  H63  H  HCH3  0   0.239   1.3535   0.2468  -4.4835
 BG3  HN1  H  HNH1  0   0.380   1.8968   1.9703  -1.1698
 BG3  HO4  H  H     0   0.501   0.8728   4.9103  -2.2753
 BG3  HO5  H  HOH1  0   0.484   0.8463  -1.8747   0.7849

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  1.519  0.020  1.519
 BG3  C1  O1   double  1.205  0.020  1.205
 BG3  C1  O5   single  1.326  0.020  1.326
 BG3  C2  C3   single  1.541  0.020  1.541
 BG3  C2  N1   single  1.443  0.020  1.443
 BG3  C2  H2   single  0.970  0.020  1.090
 BG3  C3  C4   single  1.535  0.020  1.535
 BG3  C3  C6   single  1.522  0.020  1.522
 BG3  C3  H3   single  0.970  0.020  1.090
 BG3  C4  C5   single  1.537  0.020  1.537
 BG3  C4  H41  single  0.970  0.020  1.090
 BG3  C4  H42  single  0.970  0.020  1.090
 BG3  C5  N1   single  1.427  0.020  1.427
 BG3  C5  S1   single  1.822  0.020  1.822
 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   double  1.453  0.020  1.453
 BG3  S1  O3   double  1.448  0.020  1.448
 BG3  S1  O4   single  1.606  0.020  1.606
 BG3  O4  HO4  single  0.850  0.020  0.980
 BG3  O5  HO5  single  0.850  0.020  0.980

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   123.92  3.000
 BG3  O5   C1  C2   111.61  3.000
 BG3  O1   C1  C2   124.46  3.000
 BG3  H2   C2  N1   110.95  3.000
 BG3  H2   C2  C3   111.07  3.000
 BG3  N1   C2  C3   103.41  3.000
 BG3  H2   C2  C1   108.63  3.000
 BG3  N1   C2  C1   112.60  3.000
 BG3  C3   C2  C1   110.15  3.000
 BG3  H3   C3  C6   108.33  3.000
 BG3  H3   C3  C4   109.85  3.000
 BG3  C6   C3  C4   114.06  3.000
 BG3  H3   C3  C2   110.95  3.000
 BG3  C6   C3  C2   111.55  3.000
 BG3  C4   C3  C2   102.03  3.000
 BG3  H42  C4  H41  106.47  3.000
 BG3  H42  C4  C5   108.16  3.000
 BG3  H41  C4  C5   114.09  3.000
 BG3  H42  C4  C3   110.89  3.000
 BG3  H41  C4  C3   112.14  3.000
 BG3  C5   C4  C3   105.09  3.000
 BG3  H5   C5  S1   103.41  3.000
 BG3  H5   C5  N1   115.08  3.000
 BG3  S1   C5  N1   109.53  3.000
 BG3  H5   C5  C4   111.74  3.000
 BG3  S1   C5  C4   110.92  3.000
 BG3  N1   C5  C4   106.22  3.000
 BG3  H63  C6  H62  107.96  3.000
 BG3  H63  C6  H61  108.30  3.000
 BG3  H62  C6  H61  107.65  3.000
 BG3  H63  C6  C3   111.79  3.000
 BG3  H62  C6  C3   110.47  3.000
 BG3  H61  C6  C3   110.53  3.000
 BG3  HN1  N1  C5   114.01  3.000
 BG3  HN1  N1  C2   114.60  3.000
 BG3  C5   N1  C2   110.03  3.000
 BG3  O4   S1  O3   103.96  3.000
 BG3  O4   S1  O2   109.52  3.000
 BG3  O3   S1  O2   119.44  3.000
 BG3  O4   S1  C5   102.30  3.000
 BG3  O3   S1  C5   111.65  3.000
 BG3  O2   S1  C5   108.51  3.000
 BG3  HO4  O4  S1   112.02  3.000
 BG3  HO5  O5  C1   110.43  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
 BG3  CONST_01  HO5  O5  C1  C2  180.00  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
 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
 BG3  plan-1  HO5  0.020

