# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Sep 22 01:50:37 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  32  14  .  2022-09-16  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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   6.2685   0.1415  -0.0454
 BSC  CAC   C  CH2   0  -0.422   4.9306   0.6457  -0.5659
 BSC  CAD   C  CH2   0  -0.422   3.7534  -0.1064   0.0465
 BSC  CAE   C  CH2   0  -0.562   2.4327   0.4334  -0.4796
 BSC  SAF   S  S     0   1.035   1.0384  -0.4311   0.2280
 BSC  NAA   N  N     0  -0.876   1.1272  -1.8397  -0.3803
 BSC  OAG   O  OS    0  -0.710   1.0311  -0.2410   1.6940
 BSC  CAH   C  CH2   0  -0.559  -0.3710   0.5058  -0.4004
 BSC  CB    C  CH2   0  -0.450  -1.6728  -0.1323   0.0523
 BSC  CA    C  CH1   0  -0.205  -2.8787   0.6657  -0.4657
 BSC  C     C  C     0   0.523  -4.1557  -0.1024  -0.1429
 BSC  O     O  O     0  -0.435  -4.9520   0.2247   0.7002
 BSC  OXT   O  OH1   0  -0.592  -4.2894  -1.1867  -0.8965
 BSC  N     N  NH2   0  -0.775  -2.8577   2.0053   0.0624
 BSC  HAB1  H  HCH3  0   0.221   6.3432   0.2646   1.0364
 BSC  HAB2  H  HCH3  0   0.221   6.4045  -0.9183  -0.2671
 BSC  HAB3  H  HCH3  0   0.231   7.0983   0.6844  -0.4984
 BSC  HAC1  H  HCH2  0   0.223   4.8308   1.7136  -0.3524
 BSC  HAC2  H  HCH2  0   0.223   4.8970   0.5463  -1.6545
 BSC  HAD1  H  HCH2  0   0.243   3.8341  -1.1706  -0.1840
 BSC  HAD2  H  HCH2  0   0.239   3.7839  -0.0095   1.1344
 BSC  HAE1  H  HCH2  0   0.292   2.2996   1.4847  -0.2171
 BSC  HAE2  H  HCH2  0   0.294   2.3534   0.3356  -1.5628
 BSC  HAA1  H  H     0   0.356   0.3918  -2.4441  -0.0262
 BSC  HAH1  H  HCH2  0   0.293  -0.2765   1.5304  -0.0416
 BSC  HAH2  H  HCH2  0   0.285  -0.2878   0.5032  -1.4886
 BSC  HB1   H  HCH2  0   0.263  -1.7287  -1.1583  -0.3156
 BSC  HB2   H  HCH2  0   0.260  -1.7140  -0.1751   1.1438
 BSC  HA    H  HCH1  0   0.279  -2.8026   0.7245  -1.5560
 BSC  HXT   H  HOH1  0   0.483  -5.0945  -1.6675  -0.6516
 BSC  HN1   H  HNH2  0   0.360  -3.5831   2.5666  -0.3642
 BSC  HN2   H  HNH2  0   0.347  -3.0500   1.9948   1.0565

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  1.787  0.020  1.787
 BSC  CAE  HAE1  single  0.970  0.020  1.090
 BSC  CAE  HAE2  single  0.970  0.020  1.090
 BSC  SAF  NAA   double  1.537  0.020  1.537
 BSC  SAF  OAG   double  1.478  0.020  1.478
 BSC  SAF  CAH   single  1.805  0.020  1.805
 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  1.536  0.020  1.536
 BSC  CB   HB1   single  0.970  0.020  1.090
 BSC  CB   HB2   single  0.970  0.020  1.090
 BSC  CA   C     single  1.525  0.020  1.525
 BSC  CA   N     single  1.440  0.020  1.440
 BSC  CA   HA    single  0.970  0.020  1.090
 BSC  C    O     double  1.205  0.020  1.205
 BSC  C    OXT   single  1.327  0.020  1.327
 BSC  OXT  HXT   single  0.850  0.020  0.980
 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  107.68  3.000
 BSC  HAB2  CAB  HAB1  107.60  3.000
 BSC  HAB3  CAB  CAC   111.23  3.000
 BSC  HAB2  CAB  CAC   111.22  3.000
 BSC  HAB1  CAB  CAC   111.21  3.000
 BSC  HAC2  CAC  HAC1  106.27  3.000
 BSC  HAC2  CAC  CAD   109.34  3.000
 BSC  HAC1  CAC  CAD   109.44  3.000
 BSC  HAC2  CAC  CAB   109.72  3.000
 BSC  HAC1  CAC  CAB   109.70  3.000
 BSC  CAD   CAC  CAB   112.20  3.000
 BSC  HAD2  CAD  HAD1  107.14  3.000
 BSC  HAD2  CAD  CAE   109.71  3.000
 BSC  HAD1  CAD  CAE   109.70  3.000
 BSC  HAD2  CAD  CAC   109.54  3.000
 BSC  HAD1  CAD  CAC   109.81  3.000
 BSC  CAE   CAD  CAC   110.87  3.000
 BSC  HAE2  CAE  HAE1  108.44  3.000
 BSC  HAE2  CAE  SAF   107.05  3.000
 BSC  HAE1  CAE  SAF   106.00  3.000
 BSC  HAE2  CAE  CAD   112.02  3.000
 BSC  HAE1  CAE  CAD   111.38  3.000
 BSC  SAF   CAE  CAD   111.65  3.000
 BSC  CAH   SAF  OAG   105.94  3.000
 BSC  CAH   SAF  NAA   112.52  3.000
 BSC  OAG   SAF  NAA   120.71  3.000
 BSC  CAH   SAF  CAE   102.72  3.000
 BSC  OAG   SAF  CAE   109.54  3.000
 BSC  NAA   SAF  CAE   103.99  3.000
 BSC  HAA1  NAA  SAF   111.45  3.000
 BSC  HAH2  CAH  HAH1  108.90  3.000
 BSC  HAH2  CAH  CB    111.19  3.000
 BSC  HAH1  CAH  CB    111.79  3.000
 BSC  HAH2  CAH  SAF   106.63  3.000
 BSC  HAH1  CAH  SAF   107.80  3.000
 BSC  CB    CAH  SAF   110.32  3.000
 BSC  HB2   CB   HB1   107.33  3.000
 BSC  HB2   CB   CA    109.12  3.000
 BSC  HB1   CB   CA    109.54  3.000
 BSC  HB2   CB   CAH   110.26  3.000
 BSC  HB1   CB   CAH   109.78  3.000
 BSC  CA    CB   CAH   110.74  3.000
 BSC  HA    CA   N     108.32  3.000
 BSC  HA    CA   C     107.23  3.000
 BSC  N     CA   C     113.78  3.000
 BSC  HA    CA   CB    108.01  3.000
 BSC  N     CA   CB    110.37  3.000
 BSC  C     CA   CB    108.93  3.000
 BSC  OXT   C    O     123.54  3.000
 BSC  OXT   C    CA    112.07  3.000
 BSC  O     C    CA    124.39  3.000
 BSC  HXT   OXT  C     110.21  3.000
 BSC  HN2   N    HN1   106.48  3.000
 BSC  HN2   N    CA    110.34  3.000
 BSC  HN1   N    CA    110.55  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  CONST_01  HXT   OXT  C    CA    180.00   0.0  0
 BSC  CONST_02  HXT   OXT  C    O       0.00   0.0  0
 BSC  Var_01    CAE   CAD  CAC  CAB   179.24  30.0  3
 BSC  Var_02    SAF   CAE  CAD  CAC  -179.86  30.0  3
 BSC  Var_03    NAA   SAF  CAE  CAD   -68.69  30.0  3
 BSC  Var_04    OAG   SAF  CAE  CAD    61.61  30.0  3
 BSC  Var_05    CAH   SAF  CAE  CAD   173.87  30.0  3
 BSC  Var_06    CB    CAH  SAF  CAE   177.33  30.0  3
 BSC  Var_07    CA    CB   CAH  SAF   179.44  30.0  3
 BSC  Var_08    CB    CAH  SAF  NAA    66.12  30.0  3
 BSC  Var_09    CB    CAH  SAF  OAG   -67.77  30.0  3
 BSC  Var_10    HAD1  CAD  CAC  CAB   -59.37  30.0  3
 BSC  Var_11    HAD2  CAD  CAC  CAB    58.02  30.0  3
 BSC  Var_12    HAE1  CAE  CAD  CAC   -61.58  30.0  3
 BSC  Var_13    HAE2  CAE  CAD  CAC    60.08  30.0  3
 BSC  Var_14    HAB1  CAB  CAC  CAD   -60.40  30.0  3
 BSC  Var_15    HAB2  CAB  CAC  CAD    59.51  30.0  3
 BSC  Var_16    HAB3  CAB  CAC  CAD   179.58  30.0  3
 BSC  Var_17    HAC1  CAC  CAD  CAE    57.23  30.0  1
 BSC  Var_18    HAC2  CAC  CAD  CAE   -58.80  30.0  1
 BSC  Var_19    HAH1  CAH  SAF  CAE   -60.34  30.0  3
 BSC  Var_20    HAH2  CAH  SAF  CAE    56.47  30.0  3
 BSC  Var_21    HAD1  CAD  CAE  SAF    58.69  30.0  1
 BSC  Var_22    HAD2  CAD  CAE  SAF   -58.74  30.0  1
 BSC  Var_23    HB1   CB   CAH  SAF   -59.48  30.0  3
 BSC  Var_24    HB2   CB   CAH  SAF    58.57  30.0  3
 BSC  Var_25    HAE1  CAE  SAF  NAA   169.86  30.0  1
 BSC  Var_26    HAE2  CAE  SAF  NAA    54.25  30.0  1
 BSC  Var_27    HAH1  CAH  SAF  NAA  -171.55  30.0  3
 BSC  Var_28    HAH2  CAH  SAF  NAA   -54.74  30.0  3
 BSC  Var_29    HAE1  CAE  SAF  OAG   -59.84  30.0  1
 BSC  Var_30    HAE2  CAE  SAF  OAG  -175.45  30.0  1
 BSC  Var_31    HAH1  CAH  SAF  OAG    54.56  30.0  3
 BSC  Var_32    HAH2  CAH  SAF  OAG   171.37  30.0  3
 BSC  Var_33    HAE1  CAE  SAF  CAH    52.41  30.0  1
 BSC  Var_34    HAE2  CAE  SAF  CAH   -63.19  30.0  1
 BSC  Var_35    HAH1  CAH  CB   CA     59.50  30.0  1
 BSC  Var_36    HAH2  CAH  CB   CA    -62.46  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
 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
 BSC  plan-1  HXT  0.020

