# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 12:01:38 2022
#   Inital geometry file: a 79 line input string
#   Ligand name: (2S)-2-amino-4-(S-butylsulfonimidoyl)butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[S@@](=N)(=O)CC[C@H](N)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
 BSC  BSC  '(2S)-2-amino-4-(S-butylsulfonimidoyl)butanoic acid'  ligand  31  14  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_BSC
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
 BSC  CAB   C  CH3    0  -0.663   6.2647   0.0960  -0.0104
 BSC  CAC   C  CH2    0  -0.422   4.9362   0.6114  -0.5442
 BSC  CAD   C  CH2    0  -0.421   3.7470  -0.1313   0.0561
 BSC  CAE   C  CH2    0  -0.560   2.4343   0.4191  -0.4787
 BSC  SAF   S  S      0   1.035   1.0282  -0.4414   0.2132
 BSC  NAA   N  N      0  -0.882   1.1136  -1.8448  -0.4115
 BSC  OAG   O  OS     0  -0.714   1.0275  -0.2715   1.6828
 BSC  CAH   C  CH2    0  -0.555  -0.3777   0.5044  -0.4013
 BSC  CB    C  CH2    0  -0.436  -1.6862  -0.1461   0.0140
 BSC  CA    C  CH1    0  -0.213  -2.8964   0.6663  -0.4613
 BSC  C     C  C      0   0.389  -4.1838  -0.1545  -0.1870
 BSC  O     O  O      0  -0.602  -4.9556   0.2668   0.6959
 BSC  OXT   O  OC    -1  -0.619  -4.3250  -1.1902  -0.8692
 BSC  N     N  NH2    0  -0.788  -2.8619   1.9927   0.1313
 BSC  HAB1  H  HCH3   0   0.220   6.3311   0.2208   1.0717
 BSC  HAB2  H  HCH3   0   0.221   6.3925  -0.9655  -0.2283
 BSC  HAB3  H  HCH3   0   0.231   7.1039   0.6297  -0.4571
 BSC  HAC1  H  HCH2   0   0.223   4.8430   1.6800  -0.3312
 BSC  HAC2  H  HCH2   0   0.223   4.9131   0.5130  -1.6331
 BSC  HAD1  H  HCH2   0   0.242   3.8214  -1.1958  -0.1751
 BSC  HAD2  H  HCH2   0   0.238   3.7691  -0.0365   1.1444
 BSC  HAE1  H  HCH2   0   0.290   2.3051   1.4702  -0.2128
 BSC  HAE2  H  HCH2   0   0.291   2.3629   0.3267  -1.5629
 BSC  HAA1  H  H      0   0.354   0.3571  -2.4384  -0.0842
 BSC  HAH1  H  HCH2   0   0.283  -0.2923   1.5185  -0.0104
 BSC  HAH2  H  HCH2   0   0.275  -0.2801   0.5363  -1.4883
 BSC  HB1   H  HCH2   0   0.240  -1.7528  -1.1512  -0.4048
 BSC  HB2   H  HCH2   0   0.236  -1.7257  -0.2432   1.1033
 BSC  HA    H  HCH1   0   0.221  -2.8064   0.7834  -1.5471
 BSC  HN1   H  HNH2   0   0.340  -3.5248   2.5856  -0.3529
 BSC  HN2   H  HNH2   0   0.327  -3.2300   1.9179   1.0733

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
 BSC  CAB  CAC   single  1.522  0.020  1.522
 BSC  CAB  HAB1  single  0.970  0.020  1.090
 BSC  CAB  HAB2  single  0.970  0.020  1.090
 BSC  CAB  HAB3  single  0.970  0.020  1.090
 BSC  CAC  CAD   single  1.525  0.020  1.525
 BSC  CAC  HAC1  single  0.970  0.020  1.090
 BSC  CAC  HAC2  single  0.970  0.020  1.090
 BSC  CAD  CAE   single  1.521  0.020  1.521
 BSC  CAD  HAD1  single  0.970  0.020  1.090
 BSC  CAD  HAD2  single  0.970  0.020  1.090
 BSC  CAE  SAF   single  1.788  0.020  1.788
 BSC  CAE  HAE1  single  0.970  0.020  1.090
 BSC  CAE  HAE2  single  0.970  0.020  1.090
 BSC  SAF  NAA   double  1.539  0.020  1.539
 BSC  SAF  OAG   double  1.479  0.020  1.479
 BSC  SAF  CAH   single  1.802  0.020  1.802
 BSC  NAA  HAA1  single  0.890  0.020  1.040
 BSC  CAH  CB    single  1.519  0.020  1.519
 BSC  CAH  HAH1  single  0.970  0.020  1.090
 BSC  CAH  HAH2  single  0.970  0.020  1.090
 BSC  CB   CA    single  1.533  0.020  1.533
 BSC  CB   HB1   single  0.970  0.020  1.090
 BSC  CB   HB2   single  0.970  0.020  1.090
 BSC  CA   C     single  1.551  0.020  1.551
 BSC  CA   N     single  1.453  0.020  1.453
 BSC  CA   HA    single  0.970  0.020  1.090
 BSC  C    O     deloc   1.246  0.020  1.246
 BSC  C    OXT   deloc   1.248  0.020  1.248
 BSC  N    HN1   single  0.890  0.020  1.040
 BSC  N    HN2   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
 BSC  HAB3  CAB  HAB2  107.72  3.000
 BSC  HAB3  CAB  HAB1  107.67  3.000
 BSC  HAB2  CAB  HAB1  107.58  3.000
 BSC  HAB3  CAB  CAC   111.26  3.000
 BSC  HAB2  CAB  CAC   111.20  3.000
 BSC  HAB1  CAB  CAC   111.23  3.000
 BSC  HAC2  CAC  HAC1  106.26  3.000
 BSC  HAC2  CAC  CAD   109.37  3.000
 BSC  HAC1  CAC  CAD   109.44  3.000
 BSC  HAC2  CAC  CAB   109.70  3.000
 BSC  HAC1  CAC  CAB   109.69  3.000
 BSC  CAD   CAC  CAB   112.20  3.000
 BSC  HAD2  CAD  HAD1  107.11  3.000
 BSC  HAD2  CAD  CAE   109.66  3.000
 BSC  HAD1  CAD  CAE   109.71  3.000
 BSC  HAD2  CAD  CAC   109.51  3.000
 BSC  HAD1  CAD  CAC   109.77  3.000
 BSC  CAE   CAD  CAC   111.00  3.000
 BSC  HAE2  CAE  HAE1  108.42  3.000
 BSC  HAE2  CAE  SAF   107.01  3.000
 BSC  HAE1  CAE  SAF   106.02  3.000
 BSC  HAE2  CAE  CAD   112.06  3.000
 BSC  HAE1  CAE  CAD   111.41  3.000
 BSC  SAF   CAE  CAD   111.63  3.000
 BSC  CAH   SAF  OAG   106.14  3.000
 BSC  CAH   SAF  NAA   112.55  3.000
 BSC  OAG   SAF  NAA   120.54  3.000
 BSC  CAH   SAF  CAE   103.23  3.000
 BSC  OAG   SAF  CAE   109.24  3.000
 BSC  NAA   SAF  CAE   103.78  3.000
 BSC  HAA1  NAA  SAF   111.15  3.000
 BSC  HAH2  CAH  HAH1  108.83  3.000
 BSC  HAH2  CAH  CB    111.20  3.000
 BSC  HAH1  CAH  CB    111.57  3.000
 BSC  HAH2  CAH  SAF   106.56  3.000
 BSC  HAH1  CAH  SAF   107.75  3.000
 BSC  CB    CAH  SAF   110.73  3.000
 BSC  HB2   CB   HB1   107.35  3.000
 BSC  HB2   CB   CA    109.10  3.000
 BSC  HB1   CB   CA    108.72  3.000
 BSC  HB2   CB   CAH   109.95  3.000
 BSC  HB1   CB   CAH   110.01  3.000
 BSC  CA    CB   CAH   111.61  3.000
 BSC  HA    CA   N     107.73  3.000
 BSC  HA    CA   C     107.45  3.000
 BSC  N     CA   C     115.50  3.000
 BSC  HA    CA   CB    107.40  3.000
 BSC  N     CA   CB    109.78  3.000
 BSC  C     CA   CB    108.66  3.000
 BSC  OXT   C    O     126.70  3.000
 BSC  OXT   C    CA    115.87  3.000
 BSC  O     C    CA    117.42  3.000
 BSC  HN2   N    HN1   104.46  3.000
 BSC  HN2   N    CA    107.63  3.000
 BSC  HN1   N    CA    108.90  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
 BSC  Var_01  CAE   CAD  CAC  CAB  179.12  30.0  3
 BSC  Var_02  SAF   CAE  CAD  CAC  179.94  30.0  3
 BSC  Var_03  NAA   SAF  CAE  CAD  -69.03  30.0  3
 BSC  Var_04  CB    CAH  SAF  CAE  176.08  30.0  3
 BSC  Var_05  CA    CB   CAH  SAF  178.23  30.0  3
 BSC  Var_06  HAB1  CAB  CAC  CAD  -60.57  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
 BSC  chir_02  CA   CB   C    N    negativ
 BSC  chir_03  SAF  NAA  OAG  CAH  both

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
 BSC  plan-1  CA   0.020
 BSC  plan-1  C    0.020
 BSC  plan-1  O    0.020
 BSC  plan-1  OXT  0.020

