# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 23:39:03 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: (3R)-3-amino-4-sulfanylbutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CS)CC(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
 BCX  BCX  '(3R)-3-amino-4-sulfanylbutanoic acid'  L-peptide  17  8  .  2022-03-15  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BCX
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
 BCX  C    C  C     0   0.547   2.1797  -0.1079   0.3071
 BCX  N    N  NH2   0  -0.782  -0.1575   1.0868  -0.7969
 BCX  CA   C  CH1   0  -0.104  -0.3006  -0.0456   0.0994
 BCX  CB   C  CH2   0  -0.547  -1.5354  -0.9172  -0.1391
 BCX  CC   C  CH2   0  -0.548   0.9513  -0.9151  -0.0168
 BCX  SG   S  S2    0  -0.262  -3.0433   0.0789   0.1123
 BCX  HA   H  HCH1  0   0.252  -0.3492   0.3450   1.1199
 BCX  HB   H  HCH2  0   0.265  -1.5273  -1.3101  -1.1573
 BCX  HBA  H  HCH2  0   0.269  -1.5444  -1.7590   0.5540
 BCX  HC1  H  HCH2  0   0.261   1.0203  -1.3461  -1.0176
 BCX  HC2  H  HCH2  0   0.285   0.8999  -1.7462   0.6915
 BCX  O    O  O     0  -0.453   2.3323   0.5039   1.3360
 BCX  OXT  O  OH1   0  -0.588   3.0982  -0.1522  -0.6502
 BCX  H    H  HNH2  0   0.355  -0.9139   1.7460  -0.6634
 BCX  HG   H  HSH1  0   0.229  -3.9284  -0.8457  -0.2739
 BCX  HXT  H  HOH1  0   0.478   3.8725   0.3681  -0.3867
 BCX  H2   H  HNH2  0   0.343  -0.2225   0.7750  -1.7597

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
 BCX  C    CC   single  1.505  0.020  1.505
 BCX  N    CA   single  1.458  0.019  1.458
 BCX  N    H2   single  0.890  0.020  1.040
 BCX  CA   CB   single  1.530  0.020  1.530
 BCX  CA   CC   single  1.529  0.020  1.529
 BCX  CA   HA   single  0.970  0.020  0.970
 BCX  CB   SG   single  1.825  0.020  1.825
 BCX  CB   HB   single  0.970  0.020  1.090
 BCX  CB   HBA  single  0.970  0.020  1.090
 BCX  CC   HC1  single  0.970  0.020  1.090
 BCX  CC   HC2  single  0.970  0.020  1.090
 BCX  C    O    double  1.231  0.020  1.231
 BCX  C    OXT  single  1.327  0.020  1.327
 BCX  N    H    single  0.860  0.020  0.860
 BCX  SG   HG   single  1.200  0.020  1.300
 BCX  OXT  HXT  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
 BCX  OXT  C    O    122.98  3.000
 BCX  OXT  C    CC   113.06  3.000
 BCX  O    C    CC   123.96  3.000
 BCX  H    N    H2   106.12  3.000
 BCX  H    N    CA   114.00  3.000
 BCX  H2   N    CA   109.88  3.000
 BCX  HA   CA   CC   108.09  3.000
 BCX  HA   CA   CB   109.00  3.000
 BCX  CC   CA   CB   108.97  3.000
 BCX  HA   CA   N    110.00  3.000
 BCX  CC   CA   N    108.43  3.000
 BCX  CB   CA   N    110.50  1.700
 BCX  HBA  CB   HB   108.37  3.000
 BCX  HBA  CB   SG   109.09  3.000
 BCX  HB   CB   SG   109.34  3.000
 BCX  HBA  CB   CA   110.32  3.000
 BCX  HB   CB   CA   110.15  3.000
 BCX  SG   CB   CA   109.54  3.000
 BCX  HC2  CC   HC1  107.26  3.000
 BCX  HC2  CC   CA   110.16  3.000
 BCX  HC1  CC   CA   110.24  3.000
 BCX  HC2  CC   C    107.86  3.000
 BCX  HC1  CC   C    110.94  3.000
 BCX  CA   CC   C    110.31  3.000
 BCX  HG   SG   CB    97.46  3.000
 BCX  HXT  OXT  C    109.81  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
 BCX  CONST_01  HXT  OXT  C   CC  180.00   0.0  0
 BCX  Var_01    O    C    CC  CA   55.24  30.0  2

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
 BCX  chir_01  CA  N  CB  CC  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
 BCX  plan-1  C    0.020
 BCX  plan-1  CC   0.020
 BCX  plan-1  O    0.020
 BCX  plan-1  OXT  0.020
 BCX  plan-1  HXT  0.020

