# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 11:20:28 2022
#   Inital geometry file: a 52 line input string
#   Ligand name: (2Z)-2-amino-4-methoxy-3-sulfanylbut-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCC(/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
 BB7  BB7  '(2Z)-2-amino-4-methoxy-3-sulfanylbut-2-enoic acid'  peptide  18  10  .  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_BB7
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
 BB7  N    N  NH2    0  -0.819  5.4629  -5.6311  33.9783
 BB7  CA   C  C      0   0.226  5.0613  -4.5046  34.6365
 BB7  C    C  C      0   0.370  6.2561  -3.6194  35.0538
 BB7  O    O  O      0  -0.571  6.2325  -3.1155  36.1861
 BB7  CB   C  C      0  -0.297  3.7682  -4.2129  34.9165
 BB7  SG   S  S2     0  -0.254  2.5078  -5.3959  34.4808
 BB7  CB1  C  CH2    0  -0.151  3.2816  -2.9958  35.6251
 BB7  OB2  O  O2     0  -0.480  2.8861  -3.3131  36.9459
 BB7  CB3  C  CH3    0  -0.392  2.3122  -2.2170  37.6035
 BB7  OXT  O  OC    -1  -0.589  7.1515  -3.5352  34.1935
 BB7  HN1  H  HNH2   0   0.367  4.7603  -6.1321  33.4556
 BB7  HN2  H  HNH2   0   0.371  6.3479  -5.5382  33.5061
 BB7  HG   H  HSH1   0   0.211  1.8899  -4.7136  33.5037
 BB7  H11  H  HCH2   0   0.206  4.0495  -2.2166  35.6311
 BB7  H12  H  HCH2   0   0.184  2.4204  -2.5825  35.0777
 BB7  H31  H  HCH3   0   0.227  2.0390  -2.5293  38.6116
 BB7  H32  H  HCH3   0   0.195  3.0042  -1.3687  37.6840
 BB7  H33  H  HCH3   0   0.195  1.4063  -1.8565  37.0986

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
 BB7  N    CA   single  1.458  0.019  1.458
 BB7  CA   C    single  1.525  0.021  1.525
 BB7  CA   CB   double  1.530  0.020  1.530
 BB7  C    O    deloc   1.231  0.020  1.231
 BB7  C    OXT  deloc   1.245  0.020  1.245
 BB7  CB   SG   single  1.783  0.020  1.783
 BB7  CB   CB1  single  1.490  0.020  1.490
 BB7  CB1  OB2  single  1.415  0.020  1.415
 BB7  OB2  CB3  single  1.401  0.020  1.401
 BB7  N    HN1  single  0.890  0.020  1.040
 BB7  N    HN2  single  0.890  0.020  1.040
 BB7  SG   HG   single  1.200  0.020  1.300
 BB7  CB1  H11  single  0.970  0.020  1.090
 BB7  CB1  H12  single  0.970  0.020  1.090
 BB7  CB3  H31  single  0.970  0.020  1.090
 BB7  CB3  H32  single  0.970  0.020  1.090
 BB7  CB3  H33  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
 BB7  HN2  N    HN1  114.50  3.000
 BB7  HN2  N    CA   114.10  3.000
 BB7  HN1  N    CA   117.05  3.000
 BB7  CB   CA   C    110.10  1.900
 BB7  CB   CA   N    110.50  1.700
 BB7  C    CA   N    111.00  2.800
 BB7  OXT  C    O    128.14  3.000
 BB7  OXT  C    CA   114.11  3.000
 BB7  O    C    CA   120.80  1.700
 BB7  CB1  CB   SG   115.30  3.000
 BB7  CB1  CB   CA   125.86  3.000
 BB7  SG   CB   CA   118.78  3.000
 BB7  HG   SG   CB    99.56  3.000
 BB7  H12  CB1  H11  106.52  3.000
 BB7  H12  CB1  OB2  109.24  3.000
 BB7  H11  CB1  OB2  110.54  3.000
 BB7  H12  CB1  CB   109.01  3.000
 BB7  H11  CB1  CB   110.81  3.000
 BB7  OB2  CB1  CB   110.61  3.000
 BB7  CB3  OB2  CB1  112.16  3.000
 BB7  H33  CB3  H32  107.47  3.000
 BB7  H33  CB3  H31  108.22  3.000
 BB7  H32  CB3  H31  108.15  3.000
 BB7  H33  CB3  OB2  112.27  3.000
 BB7  H32  CB3  OB2  112.38  3.000
 BB7  H31  CB3  OB2  108.21  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
 BB7  Var_01  SG   CB   CA   N       3.22   0.0  2
 BB7  Var_02  O    C    CA   N    -137.69  30.0  2
 BB7  Var_03  OB2  CB1  CB   CA   -105.69  30.0  3
 BB7  Var_04  HN1  N    CA   C    -163.78  30.0  2
 BB7  Var_05  H31  CB3  OB2  CB1  -179.62  30.0  3

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
 BB7  plan-1  CA   0.020
 BB7  plan-1  C    0.020
 BB7  plan-1  O    0.020
 BB7  plan-1  OXT  0.020
 BB7  plan-2  N    0.020
 BB7  plan-2  CA   0.020
 BB7  plan-2  C    0.020
 BB7  plan-2  CB   0.020
 BB7  plan-2  SG   0.020
 BB7  plan-2  CB1  0.020

