# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 11:34:10 2022
#   Inital geometry file: a 44 line input string
#   Ligand name: (2Z)-2-amino-3-sulfanylbut-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(/S)=C(/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
 BB6  BB6  '(2Z)-2-amino-3-sulfanylbut-2-enoic acid'  peptide  14  8  .  2016-04-22  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BB6
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
 BB6  N     N  NH2    0  -0.804  7.1888   -6.9182  30.4718
 BB6  CA    C  C      0   0.203  6.3051   -7.7527  29.8083
 BB6  C     C  C      0   0.320  5.0134   -7.9964  30.6201
 BB6  O     O  O      0  -0.498  4.4045   -9.0654  30.4569
 BB6  CB    C  C      0  -0.258  6.5745   -8.3058  28.6057
 BB6  SG    S  S2     0  -0.160  8.1800   -7.9955  27.8901
 BB6  CD    C  CH3    0  -0.682  5.7070   -9.2089  27.7834
 BB6  OXT   O  OC    -1  -0.777  4.7331   -7.0865  31.4249
 BB6  H     H  HNH2   0   0.369  7.8193   -6.4006  29.8759
 BB6  H1    H  HNH2   0   0.324  6.6979   -6.3205  31.1219
 BB6  HG    H  HSH1   0   0.239  7.7745   -7.5722  26.6838
 BB6  HD1C  H  HCH3   0   0.178  5.6578   -8.8482  26.7524
 BB6  HD2C  H  HCH3   0   0.272  6.1162  -10.2216  27.7391
 BB6  HD3C  H  HCH3   0   0.276  4.6976   -9.2636  28.1732

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
 BB6  N   CA    single  1.458  0.019  1.458
 BB6  CA  C     single  1.525  0.021  1.525
 BB6  CA  CB    double  1.530  0.020  1.530
 BB6  C   O     deloc   1.231  0.020  1.231
 BB6  C   OXT   deloc   1.247  0.020  1.247
 BB6  CB  SG    single  1.785  0.020  1.785
 BB6  CB  CD    single  1.498  0.020  1.498
 BB6  N   H     single  0.860  0.020  0.860
 BB6  N   H1    single  0.890  0.020  1.040
 BB6  SG  HG    single  1.200  0.020  1.300
 BB6  CD  HD1C  single  0.970  0.020  1.090
 BB6  CD  HD2C  single  0.970  0.020  1.090
 BB6  CD  HD3C  single  0.970  0.020  1.090

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
 BB6  H1    N   H     112.32  3.000
 BB6  H1    N   CA    110.78  3.000
 BB6  H     N   CA    114.00  3.000
 BB6  CB    CA  C     110.10  1.900
 BB6  CB    CA  N     110.50  1.700
 BB6  C     CA  N     111.00  2.800
 BB6  OXT   C   O     127.11  3.000
 BB6  OXT   C   CA    114.33  3.000
 BB6  O     C   CA    120.80  1.700
 BB6  CD    CB  SG    113.93  3.000
 BB6  CD    CB  CA    128.32  3.000
 BB6  SG    CB  CA    117.72  3.000
 BB6  HG    SG  CB     98.25  3.000
 BB6  HD3C  CD  HD2C  108.45  3.000
 BB6  HD3C  CD  HD1C  108.30  3.000
 BB6  HD2C  CD  HD1C  106.52  3.000
 BB6  HD3C  CD  CB    111.87  3.000
 BB6  HD2C  CD  CB    111.33  3.000
 BB6  HD1C  CD  CB    110.17  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
 BB6  Var_01  SG    CB  CA  N      2.92   0.0  2
 BB6  Var_02  O     C   CA  N   -151.50  30.0  2
 BB6  Var_03  HD1C  CD  CB  CA   130.84  30.0  3
 BB6  Var_04  H     N   CA  C   -153.81  30.0  2

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
 BB6  plan-1  CA   0.020
 BB6  plan-1  C    0.020
 BB6  plan-1  O    0.020
 BB6  plan-1  OXT  0.020
 BB6  plan-2  N    0.020
 BB6  plan-2  CA   0.020
 BB6  plan-2  C    0.020
 BB6  plan-2  CB   0.020
 BB6  plan-2  SG   0.020
 BB6  plan-2  CD   0.020

