# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 12:40:29 2022
#   Inital geometry file: a 70 line input string
#   Ligand name: (2E)-3-[(S)-(4-aminobutyl)sulfinyl]-2-iminopropan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCC[S@](=O)CC(=N)CO
#
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
 BBC  BBC  (2E)-3-[(S)-(4-aminobutyl)sulfinyl]-2-iminopropan-1-ol  L-peptide  28  12  .  2019-03-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT (side chain)
;

data_comp_BBC
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
 BBC  N     N  N     0  -0.560  40.6666  28.7692  -15.6474
 BBC  CA    C  C     0   0.181  39.6806  28.3411  -16.3102
 BBC  CB    C  CH2   0  -0.678  38.2967  28.8536  -16.0277
 BBC  SG    S  S3    0   0.759  38.0472  29.3553  -14.2917
 BBC  C05   C  CH2   0  -0.614  37.5867  27.7367  -13.5995
 BBC  C     C  CH2   0  -0.204  39.7403  27.3306  -17.4231
 BBC  O     O  OH1   0  -0.662  41.0705  26.9980  -17.6872
 BBC  C08   C  CH2   0  -0.458  38.6814  26.6823  -13.6385
 BBC  C09   C  CH2   0  -0.427  38.3178  25.4324  -12.8399
 BBC  C10   C  CH2   0  -0.272  38.2888  25.6471  -11.3329
 BBC  N11   N  NH2   0  -0.797  37.9999  24.3969  -10.6469
 BBC  O12   O  O     0  -0.779  36.7648  30.1571  -14.2867
 BBC  HN    H  H     0   0.343  41.5285  28.3377  -15.9748
 BBC  HB1   H  HCH2  0   0.302  37.5178  28.1413  -16.3116
 BBC  HB2   H  HCH2  0   0.328  38.1248  29.7687  -16.6016
 BBC  H051  H  HCH2  0   0.282  36.6898  27.4139  -14.1343
 BBC  H052  H  HCH2  0   0.291  37.2986  27.9801  -12.5744
 BBC  H1    H  HCH2  0   0.234  39.2263  27.7558  -18.2974
 BBC  H2    H  HCH2  0   0.236  39.1395  26.4642  -17.1100
 BBC  HO    H  HOH1  0   0.468  41.0880  26.2854  -18.3325
 BBC  H081  H  HCH2  0   0.238  39.6204  27.0975  -13.2619
 BBC  H082  H  HCH2  0   0.250  38.8664  26.3848  -14.6721
 BBC  H091  H  HCH2  0   0.231  39.0563  24.6579  -13.0687
 BBC  H092  H  HCH2  0   0.222  37.3505  25.0426  -13.1704
 BBC  H101  H  HCH2  0   0.215  37.5037  26.3611  -11.0716
 BBC  H102  H  HCH2  0   0.190  39.2386  26.1107  -11.0270
 BBC  H111  H  HNH2  0   0.337  38.7756  23.7585  -10.7760
 BBC  H112  H  HNH2  0   0.344  37.9456  24.5618   -9.6500

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
 BBC  N    CA    double  1.458  0.019  1.458
 BBC  N    HN    single  0.890  0.020  1.040
 BBC  CA   CB    single  1.530  0.020  1.530
 BBC  CA   C     single  1.525  0.021  1.525
 BBC  CB   SG    single  1.824  0.020  1.824
 BBC  CB   HB1   single  0.970  0.020  1.090
 BBC  CB   HB2   single  0.970  0.020  1.090
 BBC  SG   C05   single  1.820  0.020  1.820
 BBC  SG   O12   double  1.512  0.020  1.512
 BBC  C05  C08   single  1.520  0.020  1.520
 BBC  C05  H051  single  0.970  0.020  1.090
 BBC  C05  H052  single  0.970  0.020  1.090
 BBC  C    O     single  1.231  0.020  1.231
 BBC  C    H1    single  0.970  0.020  1.090
 BBC  C    H2    single  0.970  0.020  1.090
 BBC  O    HO    single  0.850  0.020  0.980
 BBC  C08  C09   single  1.527  0.020  1.527
 BBC  C08  H081  single  0.970  0.020  1.090
 BBC  C08  H082  single  0.970  0.020  1.090
 BBC  C09  C10   single  1.522  0.020  1.522
 BBC  C09  H091  single  0.970  0.020  1.090
 BBC  C09  H092  single  0.970  0.020  1.090
 BBC  C10  N11   single  1.455  0.020  1.455
 BBC  C10  H101  single  0.970  0.020  1.090
 BBC  C10  H102  single  0.970  0.020  1.090
 BBC  N11  H111  single  0.890  0.020  1.040
 BBC  N11  H112  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
 BBC  HN    N    CA    110.40  3.000
 BBC  C     CA   CB    110.10  1.900
 BBC  C     CA   N     111.00  2.800
 BBC  CB    CA   N     110.50  1.700
 BBC  HB2   CB   HB1   107.27  3.000
 BBC  HB2   CB   SG    104.35  3.000
 BBC  HB1   CB   SG    109.20  3.000
 BBC  HB2   CB   CA    109.36  3.000
 BBC  HB1   CB   CA    112.66  3.000
 BBC  SG    CB   CA    113.50  3.000
 BBC  O12   SG   C05   104.82  3.000
 BBC  O12   SG   CB    105.36  3.000
 BBC  C05   SG   CB     98.74  3.000
 BBC  H052  C05  H051  107.97  3.000
 BBC  H052  C05  C08   111.63  3.000
 BBC  H051  C05  C08   111.93  3.000
 BBC  H052  C05  SG    103.03  3.000
 BBC  H051  C05  SG    106.51  3.000
 BBC  C08   C05  SG    115.15  3.000
 BBC  H2    C    H1    106.00  3.000
 BBC  H2    C    O     112.74  3.000
 BBC  H1    C    O     112.77  3.000
 BBC  H2    C    CA    107.27  3.000
 BBC  H1    C    CA    108.05  3.000
 BBC  O     C    CA    120.80  1.700
 BBC  HO    O    C     108.71  3.000
 BBC  H082  C08  H081  106.51  3.000
 BBC  H082  C08  C09   108.21  3.000
 BBC  H081  C08  C09   109.57  3.000
 BBC  H082  C08  C05   109.60  3.000
 BBC  H081  C08  C05   110.25  3.000
 BBC  C09   C08  C05   112.50  3.000
 BBC  H092  C09  H091  106.34  3.000
 BBC  H092  C09  C10   109.42  3.000
 BBC  H091  C09  C10   108.64  3.000
 BBC  H092  C09  C08   110.13  3.000
 BBC  H091  C09  C08   108.01  3.000
 BBC  C10   C09  C08   114.00  3.000
 BBC  H102  C10  H101  106.16  3.000
 BBC  H102  C10  N11   113.72  3.000
 BBC  H101  C10  N11   107.81  3.000
 BBC  H102  C10  C09   108.56  3.000
 BBC  H101  C10  C09   110.03  3.000
 BBC  N11   C10  C09   110.45  3.000
 BBC  H112  N11  H111  105.63  3.000
 BBC  H112  N11  C10   109.59  3.000
 BBC  H111  N11  C10   109.23  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
 BBC  Var_01  SG    CB   CA   N     -29.76  30.0  3
 BBC  Var_02  O     C    CA   N      -4.22  30.0  3
 BBC  Var_03  C05   SG   CB   CA    -86.24  30.0  3
 BBC  Var_04  C08   C05  SG   CB     64.99  30.0  3
 BBC  Var_05  C09   C08  C05  SG    170.39  30.0  3
 BBC  Var_06  C10   C09  C08  C05   -69.72  30.0  3
 BBC  Var_07  N11   C10  C09  C08  -177.22  30.0  3
 BBC  Var_08  H111  N11  C10  C09    67.07  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
 BBC  plan-1  N    0.020
 BBC  plan-1  CA   0.020
 BBC  plan-1  CB   0.020
 BBC  plan-1  C    0.020
 BBC  plan-1  HN   0.020
 BBC  plan-2  CB   0.020
 BBC  plan-2  SG   0.020
 BBC  plan-2  C05  0.020
 BBC  plan-2  O12  0.020

