# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 16:20:51 2022
#   Inital geometry file: a 74 line input string
#   Ligand name: S-hexyl-L-cysteine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCSC[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
 SHC  SHC  'S-hexyl-L-cysteine       '  L-peptide  31  13  .  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_SHC
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
 SHC  N    N  NH2    0  -0.800  32.8356  58.4991  9.5388
 SHC  CA   C  CH1    0  -0.178  33.8627  58.7417  8.5345
 SHC  CB   C  CH2    0  -0.531  34.4912  60.0970  8.8635
 SHC  SG   S  S2     0  -0.052  35.7135  60.6287  7.6293
 SHC  C1   C  CH2    0  -0.538  35.8299  62.3824  8.1009
 SHC  C2   C  CH2    0  -0.435  36.7704  63.1346  7.1706
 SHC  C3   C  CH2    0  -0.427  38.2251  62.6898  7.2663
 SHC  C4   C  CH2    0  -0.423  39.1815  63.5503  6.4443
 SHC  C5   C  CH2    0  -0.433  38.8989  63.5811  4.9430
 SHC  C6   C  CH3    0  -0.665  38.9099  62.2058  4.2878
 SHC  C    C  C      0   0.392  34.9493  57.6405  8.5289
 SHC  OXT  O  OC    -1  -0.604  35.6075  57.5515  7.4727
 SHC  O    O  O      0  -0.597  35.0952  56.9664  9.5645
 SHC  H    H  HNH2   0   0.337  32.5208  57.5397  9.4783
 SHC  H2   H  HNH2   0   0.333  32.0275  59.0734  9.3323
 SHC  HA   H  HCH1   0   0.192  33.4524  58.8050  7.5162
 SHC  HB2  H  HCH2   0   0.253  33.7059  60.8578  8.8993
 SHC  HB3  H  HCH2   0   0.248  34.9541  60.0554  9.8523
 SHC  H11  H  HCH2   0   0.257  34.8306  62.8213  8.0606
 SHC  H12  H  HCH2   0   0.246  36.1811  62.4575  9.1335
 SHC  H21  H  HCH2   0   0.227  36.4074  63.0426  6.1428
 SHC  H22  H  HCH2   0   0.232  36.7057  64.1985  7.4208
 SHC  H31  H  HCH2   0   0.220  38.5356  62.7250  8.3155
 SHC  H32  H  HCH2   0   0.220  38.3179  61.6423  6.9658
 SHC  H41  H  HCH2   0   0.215  39.1596  64.5745  6.8301
 SHC  H42  H  HCH2   0   0.216  40.2022  63.1880  6.6029
 SHC  H51  H  HCH2   0   0.214  37.9377  64.0664  4.7518
 SHC  H52  H  HCH2   0   0.221  39.6498  64.2149  4.4636
 SHC  H61  H  HCH3   0   0.226  38.7903  62.2835  3.2067
 SHC  H62  H  HCH3   0   0.214  39.8498  61.6847  4.4807
 SHC  H63  H  HCH3   0   0.219  38.1019  61.5738  4.6595

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
 SHC  N   CA   single  1.458  0.019  1.458
 SHC  N   H    single  0.860  0.020  0.860
 SHC  N   H2   single  0.890  0.020  1.040
 SHC  CA  CB   single  1.530  0.020  1.530
 SHC  CA  C    single  1.525  0.021  1.525
 SHC  CA  HA   single  0.970  0.020  0.970
 SHC  CB  SG   single  1.817  0.020  1.817
 SHC  CB  HB2  single  0.970  0.020  1.090
 SHC  CB  HB3  single  0.970  0.020  1.090
 SHC  SG  C1   single  1.820  0.020  1.820
 SHC  C1  C2   single  1.522  0.020  1.522
 SHC  C1  H11  single  0.970  0.020  1.090
 SHC  C1  H12  single  0.970  0.020  1.090
 SHC  C2  C3   single  1.524  0.020  1.524
 SHC  C2  H21  single  0.970  0.020  1.090
 SHC  C2  H22  single  0.970  0.020  1.090
 SHC  C3  C4   single  1.527  0.020  1.527
 SHC  C3  H31  single  0.970  0.020  1.090
 SHC  C3  H32  single  0.970  0.020  1.090
 SHC  C4  C5   single  1.528  0.020  1.528
 SHC  C4  H41  single  0.970  0.020  1.090
 SHC  C4  H42  single  0.970  0.020  1.090
 SHC  C5  C6   single  1.523  0.020  1.523
 SHC  C5  H51  single  0.970  0.020  1.090
 SHC  C5  H52  single  0.970  0.020  1.090
 SHC  C6  H61  single  0.970  0.020  1.090
 SHC  C6  H62  single  0.970  0.020  1.090
 SHC  C6  H63  single  0.970  0.020  1.090
 SHC  C   OXT  deloc   1.248  0.020  1.248
 SHC  C   O    deloc   1.231  0.020  1.231

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
 SHC  H2   N   H    106.10  3.000
 SHC  H2   N   CA   109.12  3.000
 SHC  H    N   CA   114.00  3.000
 SHC  HA   CA  C    109.00  3.000
 SHC  HA   CA  CB   109.00  3.000
 SHC  C    CA  CB   110.10  1.900
 SHC  HA   CA  N    110.00  3.000
 SHC  C    CA  N    111.00  2.800
 SHC  CB   CA  N    110.50  1.700
 SHC  HB3  CB  HB2  107.52  3.000
 SHC  HB3  CB  SG   109.93  3.000
 SHC  HB2  CB  SG   107.56  3.000
 SHC  HB3  CB  CA   109.57  3.000
 SHC  HB2  CB  CA   109.16  3.000
 SHC  SG   CB  CA   112.93  3.000
 SHC  C1   SG  CB    98.57  3.000
 SHC  H12  C1  H11  107.52  3.000
 SHC  H12  C1  C2   110.18  3.000
 SHC  H11  C1  C2   110.14  3.000
 SHC  H12  C1  SG   109.36  3.000
 SHC  H11  C1  SG   108.61  3.000
 SHC  C2   C1  SG   110.95  3.000
 SHC  H22  C2  H21  106.07  3.000
 SHC  H22  C2  C3   109.01  3.000
 SHC  H21  C2  C3   110.56  3.000
 SHC  H22  C2  C1   107.70  3.000
 SHC  H21  C2  C1   109.13  3.000
 SHC  C3   C2  C1   114.03  3.000
 SHC  H32  C3  H31  105.67  3.000
 SHC  H32  C3  C4   109.80  3.000
 SHC  H31  C3  C4   108.67  3.000
 SHC  H32  C3  C2   110.08  3.000
 SHC  H31  C3  C2   108.75  3.000
 SHC  C4   C3  C2   113.55  3.000
 SHC  H42  C4  H41  106.10  3.000
 SHC  H42  C4  C5   108.75  3.000
 SHC  H41  C4  C5   108.89  3.000
 SHC  H42  C4  C3   108.63  3.000
 SHC  H41  C4  C3   108.97  3.000
 SHC  C5   C4  C3   115.12  3.000
 SHC  H52  C5  H51  105.65  3.000
 SHC  H52  C5  C6   109.26  3.000
 SHC  H51  C5  C6   109.37  3.000
 SHC  H52  C5  C4   108.39  3.000
 SHC  H51  C5  C4   110.07  3.000
 SHC  C6   C5  C4   113.77  3.000
 SHC  H63  C6  H62  107.51  3.000
 SHC  H63  C6  H61  107.32  3.000
 SHC  H62  C6  H61  107.67  3.000
 SHC  H63  C6  C5   111.78  3.000
 SHC  H62  C6  C5   111.17  3.000
 SHC  H61  C6  C5   111.18  3.000
 SHC  O    C   OXT  127.16  3.000
 SHC  O    C   CA   120.80  1.700
 SHC  OXT  C   CA   115.11  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
 SHC  Var_01  C2   C1  SG  CB  -177.45  30.0  3
 SHC  Var_02  C3   C2  C1  SG   -65.81  30.0  3
 SHC  Var_03  C4   C3  C2  C1  -173.69  30.0  3
 SHC  Var_04  C5   C4  C3  C2   -60.11  30.0  3
 SHC  Var_05  C6   C5  C4  C3   -57.61  30.0  3
 SHC  Var_06  HB2  CB  SG  C1    44.04  30.0  1
 SHC  Var_07  H61  C6  C5  C4  -175.07  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
 SHC  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
 SHC  plan-1  CA   0.020
 SHC  plan-1  C    0.020
 SHC  plan-1  OXT  0.020
 SHC  plan-1  O    0.020

