# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 13:33:17 2022
#   Inital geometry file: a 64 line input string
#   Ligand name: 3-(butyldisulfanyl)-L-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCSSC[C@H](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
 BUC  BUC  3-(butyldisulfanyl)-L-alanine  L-peptide  26  12  .  2012-08-28  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_BUC
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
 BUC  N    N  NH2    0  -0.788  12.4991  20.9840  16.8530
 BUC  CA   C  CH1    0  -0.192  13.7101  20.8160  16.0770
 BUC  CB   C  CH2    0  -0.572  13.6504  21.3822  14.6563
 BUC  SG   S  S2     0  -0.067  13.4624  23.1968  14.6025
 BUC  SD   S  S2     0  -0.062  11.4299  23.4830  14.6766
 BUC  C1   C  CH2    0  -0.564  10.9717  23.5018  12.9107
 BUC  C2   C  CH2    0  -0.407  11.5472  24.6639  12.1218
 BUC  C3   C  CH2    0  -0.414  11.0564  26.0322  12.5739
 BUC  C4   C  CH3    0  -0.658  11.6398  27.1632  11.7388
 BUC  C    C  C      0   0.403  14.9525  21.3968  16.8054
 BUC  O    O  O      0  -0.591  14.7594  22.0474  17.8479
 BUC  OXT  O  OC    -1  -0.608  16.0449  21.1653  16.2507
 BUC  H    H  HNH2   0   0.329  12.4728  21.9242  17.2254
 BUC  H2   H  HNH2   0   0.330  11.6822  20.8763  16.2651
 BUC  HA   H  HCH1   0   0.222  13.8915  19.7401  15.9484
 BUC  HB2  H  HCH2   0   0.271  14.5821  21.1721  14.1294
 BUC  HB3  H  HCH2   0   0.274  12.8381  20.9442  14.0737
 BUC  H11  H  HCH2   0   0.279  11.2590  22.5439  12.4748
 BUC  H12  H  HCH2   0   0.273   9.8785  23.5394  12.9207
 BUC  H21  H  HCH2   0   0.224  12.6399  24.6232  12.1657
 BUC  H22  H  HCH2   0   0.232  11.2824  24.5118  11.0704
 BUC  H31  H  HCH2   0   0.212   9.9637  26.0592  12.5193
 BUC  H32  H  HCH2   0   0.216  11.3132  26.1833  13.6252
 BUC  H41  H  HCH3   0   0.226  11.2715  28.1343  12.0707
 BUC  H42  H  HCH3   0   0.217  12.7287  27.1820  11.8070
 BUC  H43  H  HCH3   0   0.216  11.3785  27.0533  10.6848

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
 BUC  N   CA   single  1.458  0.019  1.458
 BUC  N   H    single  0.860  0.020  0.860
 BUC  N   H2   single  0.890  0.020  1.040
 BUC  CA  CB   single  1.530  0.020  1.530
 BUC  CA  C    single  1.525  0.021  1.525
 BUC  CA  HA   single  0.970  0.020  0.970
 BUC  CB  SG   single  1.825  0.020  1.825
 BUC  CB  HB2  single  0.970  0.020  1.090
 BUC  CB  HB3  single  0.970  0.020  1.090
 BUC  SG  SD   single  2.054  0.020  2.054
 BUC  SD  C1   single  1.824  0.020  1.824
 BUC  C1  C2   single  1.518  0.020  1.518
 BUC  C1  H11  single  0.970  0.020  1.090
 BUC  C1  H12  single  0.970  0.020  1.090
 BUC  C2  C3   single  1.522  0.020  1.522
 BUC  C2  H21  single  0.970  0.020  1.090
 BUC  C2  H22  single  0.970  0.020  1.090
 BUC  C3  C4   single  1.522  0.020  1.522
 BUC  C3  H31  single  0.970  0.020  1.090
 BUC  C3  H32  single  0.970  0.020  1.090
 BUC  C4  H41  single  0.970  0.020  1.090
 BUC  C4  H42  single  0.970  0.020  1.090
 BUC  C4  H43  single  0.970  0.020  1.090
 BUC  C   O    deloc   1.231  0.020  1.231
 BUC  C   OXT  deloc   1.247  0.020  1.247

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
 BUC  H2   N   H    106.96  3.000
 BUC  H2   N   CA   110.57  3.000
 BUC  H    N   CA   114.00  3.000
 BUC  HA   CA  C    109.00  3.000
 BUC  HA   CA  CB   109.00  3.000
 BUC  C    CA  CB   110.10  1.900
 BUC  HA   CA  N    110.00  3.000
 BUC  C    CA  N    111.00  2.800
 BUC  CB   CA  N    110.50  1.700
 BUC  HB3  CB  HB2  107.49  3.000
 BUC  HB3  CB  SG   107.86  3.000
 BUC  HB2  CB  SG   105.38  3.000
 BUC  HB3  CB  CA   112.09  3.000
 BUC  HB2  CB  CA   110.11  3.000
 BUC  SG   CB  CA   113.53  3.000
 BUC  SD   SG  CB   103.85  3.000
 BUC  C1   SD  SG   102.42  3.000
 BUC  H12  C1  H11  107.28  3.000
 BUC  H12  C1  C2   110.93  3.000
 BUC  H11  C1  C2   111.39  3.000
 BUC  H12  C1  SD   104.04  3.000
 BUC  H11  C1  SD   108.15  3.000
 BUC  C2   C1  SD   114.57  3.000
 BUC  H22  C2  H21  105.95  3.000
 BUC  H22  C2  C3   109.39  3.000
 BUC  H21  C2  C3   110.08  3.000
 BUC  H22  C2  C1   107.53  3.000
 BUC  H21  C2  C1   109.22  3.000
 BUC  C3   C2  C1   114.30  3.000
 BUC  H32  C3  H31  106.21  3.000
 BUC  H32  C3  C4   109.58  3.000
 BUC  H31  C3  C4   109.70  3.000
 BUC  H32  C3  C2   109.52  3.000
 BUC  H31  C3  C2   109.22  3.000
 BUC  C4   C3  C2   112.42  3.000
 BUC  H43  C4  H42  107.51  3.000
 BUC  H43  C4  H41  107.62  3.000
 BUC  H42  C4  H41  107.62  3.000
 BUC  H43  C4  C3   111.30  3.000
 BUC  H42  C4  C3   111.16  3.000
 BUC  H41  C4  C3   111.43  3.000
 BUC  OXT  C   O    127.29  3.000
 BUC  OXT  C   CA   115.02  3.000
 BUC  O    C   CA   120.80  1.700

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
 BUC  Var_01  C2   C1  SD  SG   -64.91  30.0  3
 BUC  Var_02  C3   C2  C1  SD   -63.62  30.0  3
 BUC  Var_03  C4   C3  C2  C1  -178.96  30.0  3
 BUC  Var_04  HB2  CB  SG  SD   151.93  30.0  1
 BUC  Var_05  H41  C4  C3  C2   179.52  30.0  3

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
 BUC  chir_01  CA  N  CB  C  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
 BUC  plan-1  CA   0.020
 BUC  plan-1  C    0.020
 BUC  plan-1  O    0.020
 BUC  plan-1  OXT  0.020

