# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 03:51:23 2022
#   Inital geometry file: a 50 line input string
#   Ligand name: S-ethyl-L-cysteine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCSC[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
 ECX  ECX  'S-ethyl-L-cysteine       '  L-peptide  19  9  .  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_ECX
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
 ECX  C    C  C      0   0.414  11.1814  17.5078  13.5952
 ECX  N    N  NH2    0  -0.799   9.2897  17.1676  12.0160
 ECX  O    O  O      0  -0.605  12.3993  17.3700  13.8188
 ECX  CA   C  CH1    0  -0.222  10.6221  16.7193  12.3798
 ECX  CB   C  CH2    0  -0.515  11.5454  16.8153  11.1763
 ECX  SC   S  S2     0  -0.058  11.5170  18.5071  10.5081
 ECX  CD   C  CH2    0  -0.538  13.1503  18.5664   9.7142
 ECX  CE   C  CH3    0  -0.658  13.3246  19.8942   8.9979
 ECX  OXT  O  OC    -1  -0.599  10.3645  18.1644  14.2691
 ECX  H    H  HNH2   0   0.333   8.8020  16.4398  11.5100
 ECX  H2   H  HNH2   0   0.336   8.7675  17.3488  12.8623
 ECX  HA   H  HCH1   0   0.215  10.6358  15.6588  12.6888
 ECX  HB2  H  HCH2   0   0.252  12.5644  16.5710  11.4734
 ECX  HB3  H  HCH2   0   0.246  11.2448  16.1145  10.3936
 ECX  HD   H  HCH2   0   0.250  13.9235  18.4337  10.4733
 ECX  HDA  H  HCH2   0   0.250  13.2389  17.7405   9.0059
 ECX  HE   H  HCH3   0   0.239  14.3080  19.9450   8.5301
 ECX  HEA  H  HCH3   0   0.229  12.5754  20.0244   8.2167
 ECX  HEB  H  HCH3   0   0.229  13.2412  20.7338   9.6887

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
 ECX  C   O    deloc   1.231  0.020  1.231
 ECX  C   CA   single  1.525  0.021  1.525
 ECX  C   OXT  deloc   1.246  0.020  1.246
 ECX  N   CA   single  1.458  0.019  1.458
 ECX  N   H    single  0.860  0.020  0.860
 ECX  N   H2   single  0.890  0.020  1.040
 ECX  CA  CB   single  1.530  0.020  1.530
 ECX  CA  HA   single  0.970  0.020  0.970
 ECX  CB  SC   single  1.819  0.020  1.819
 ECX  CB  HB2  single  0.970  0.020  1.090
 ECX  CB  HB3  single  0.970  0.020  1.090
 ECX  SC  CD   single  1.817  0.020  1.817
 ECX  CD  CE   single  1.519  0.020  1.519
 ECX  CD  HD   single  0.970  0.020  1.090
 ECX  CD  HDA  single  0.970  0.020  1.090
 ECX  CE  HE   single  0.970  0.020  1.090
 ECX  CE  HEA  single  0.970  0.020  1.090
 ECX  CE  HEB  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
 ECX  OXT  C   CA   117.05  3.000
 ECX  OXT  C   O    127.02  3.000
 ECX  CA   C   O    120.80  1.700
 ECX  H2   N   H    107.38  3.000
 ECX  H2   N   CA   108.64  3.000
 ECX  H    N   CA   114.00  3.000
 ECX  HA   CA  CB   109.00  3.000
 ECX  HA   CA  N    110.00  3.000
 ECX  CB   CA  N    110.50  1.700
 ECX  HA   CA  C    109.00  3.000
 ECX  CB   CA  C    110.10  1.900
 ECX  N    CA  C    111.00  2.800
 ECX  HB3  CB  HB2  107.99  3.000
 ECX  HB3  CB  SC   109.21  3.000
 ECX  HB2  CB  SC   108.87  3.000
 ECX  HB3  CB  CA   111.07  3.000
 ECX  HB2  CB  CA   109.76  3.000
 ECX  SC   CB  CA   109.89  3.000
 ECX  CD   SC  CB   100.18  3.000
 ECX  HDA  CD  HD   107.56  3.000
 ECX  HDA  CD  CE   110.25  3.000
 ECX  HD   CD  CE   110.66  3.000
 ECX  HDA  CD  SC   109.38  3.000
 ECX  HD   CD  SC   109.20  3.000
 ECX  CE   CD  SC   109.74  3.000
 ECX  HEB  CE  HEA  108.03  3.000
 ECX  HEB  CE  HE   107.76  3.000
 ECX  HEA  CE  HE   107.87  3.000
 ECX  HEB  CE  CD   111.45  3.000
 ECX  HEA  CE  CD   111.31  3.000
 ECX  HE   CE  CD   110.28  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
 ECX  Var_01  CE   CD  SC  CB  176.62  30.0  3
 ECX  Var_02  HE   CE  CD  SC  179.19  30.0  3
 ECX  Var_03  HB2  CB  SC  CD   34.05  30.0  1

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

