# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 10:41:36 2022
#   Inital geometry file: a 38 line input string
#   Ligand name: (2Z)-2-amino-3-sulfanylprop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N\C(=C/S)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
 BB9  BB9  '(2Z)-2-amino-3-sulfanylprop-2-enoic acid'  peptide  11  7  .  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_BB9
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
 BB9  N    N  NH2    0  -0.820  11.5387  -4.8478  26.5757
 BB9  CA   C  C      0   0.214  12.2691  -5.6914  27.3524
 BB9  C    C  C      0   0.393  11.5183  -6.2456  28.5819
 BB9  O    O  O      0  -0.575  12.0528  -7.1784  29.2012
 BB9  CB   C  C1     0  -0.560  13.5430  -6.0637  27.1108
 BB9  SG   S  S2     0  -0.255  14.4349  -5.5011  25.6928
 BB9  OXT  O  OC    -1  -0.593  10.4397  -5.6766  28.8351
 BB9  HN1  H  HNH2   0   0.371  10.7346  -4.4489  27.0310
 BB9  HN2  H  HNH2   0   0.366  12.0349  -4.2425  25.9412
 BB9  HB   H  H      0   0.249  14.0227  -6.7864  27.7530
 BB9  HG   H  HSH1   0   0.209  15.2765  -4.6296  26.2705

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
 BB9  N   CA   single  1.458  0.019  1.458
 BB9  CA  C    single  1.525  0.021  1.525
 BB9  CA  CB   double  1.530  0.020  1.530
 BB9  C   O    deloc   1.231  0.020  1.231
 BB9  C   OXT  deloc   1.246  0.020  1.246
 BB9  CB  SG   single  1.767  0.020  1.767
 BB9  N   HN1  single  0.890  0.020  1.040
 BB9  N   HN2  single  0.890  0.020  1.040
 BB9  CB  HB   single  0.930  0.020  1.080
 BB9  SG  HG   single  1.200  0.020  1.300

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
 BB9  HN2  N   HN1  116.11  3.000
 BB9  HN2  N   CA   117.91  3.000
 BB9  HN1  N   CA   114.62  3.000
 BB9  CB   CA  C    110.10  1.900
 BB9  CB   CA  N    110.50  1.700
 BB9  C    CA  N    111.00  2.800
 BB9  OXT  C   O    127.95  3.000
 BB9  OXT  C   CA   114.78  3.000
 BB9  O    C   CA   120.80  1.700
 BB9  HB   CB  SG   117.79  3.000
 BB9  HB   CB  CA   119.86  3.000
 BB9  SG   CB  CA   122.18  3.000
 BB9  HG   SG  CB   100.25  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
 BB9  Var_01  SG   CB  CA  N   -1.09   0.0  2
 BB9  Var_02  O    C   CA  N  168.64  30.0  2
 BB9  Var_03  HN1  N   CA  C   19.26  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
 BB9  plan-1  CA   0.020
 BB9  plan-1  C    0.020
 BB9  plan-1  O    0.020
 BB9  plan-1  OXT  0.020
 BB9  plan-2  N    0.020
 BB9  plan-2  CA   0.020
 BB9  plan-2  C    0.020
 BB9  plan-2  CB   0.020
 BB9  plan-2  SG   0.020
 BB9  plan-2  HB   0.020

