# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 02:59:53 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: (2S)-2-amino-3-methylsulfanyl-butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CS[C@@H](C)[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
 1ME  1ME  '(2S)-2-amino-3-methylsulfanyl-butanoic acid'  L-peptide  20  9  .  2022-03-10  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_1ME
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
 1ME  CAN   C  CH3   0  -0.780   3.2522   0.4366   0.5825
 1ME  SAM   S  S2    0  -0.011   1.9983  -0.6013  -0.2042
 1ME  CAK   C  CH1   0  -0.378   0.4611   0.2356   0.3256
 1ME  CAO   C  CH3   0  -0.657   0.4973   1.7336   0.0688
 1ME  CAJ   C  CH1   0  -0.165  -0.6857  -0.4468  -0.4328
 1ME  CAP   C  C     0   0.522  -2.0088   0.0881   0.1081
 1ME  OAR   O  OH1   0  -0.585  -2.6348   0.8851  -0.7456
 1ME  OAQ   O  O     0  -0.439  -2.4439  -0.1992   1.1958
 1ME  NAI   N  NH2   0  -0.769  -0.5947  -1.8852  -0.3254
 1ME  HAN1  H  HCH3  0   0.260   3.0497   0.5642   1.6456
 1ME  HAN2  H  HCH3  0   0.276   4.2002  -0.0888   0.4772
 1ME  HAN3  H  HCH3  0   0.258   3.3480   1.4134   0.1126
 1ME  HAK   H  HCH1  0   0.272   0.3345   0.0533   1.3978
 1ME  HAO1  H  HCH3  0   0.255   1.3013   2.2114   0.6255
 1ME  HAO2  H  HCH3  0   0.234   0.6423   1.9470  -0.9910
 1ME  HAO3  H  HCH3  0   0.245  -0.4278   2.2159   0.3899
 1ME  HAJ   H  HCH1  0   0.270  -0.6000  -0.1800  -1.4892
 1ME  HAI   H  HNH2  0   0.350  -0.7350  -2.1830   0.6328
 1ME  HAR   H  HOH1  0   0.481  -3.4664   1.2035  -0.3609
 1ME  H2    H  HNH2  0   0.362  -1.3152  -2.3284  -0.8806

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
 1ME  CAN  SAM   single  1.808  0.020  1.808
 1ME  SAM  CAK   single  1.829  0.020  1.829
 1ME  CAK  CAO   single  1.520  0.020  1.520
 1ME  CAK  CAJ   single  1.535  0.020  1.535
 1ME  CAJ  CAP   single  1.526  0.020  1.526
 1ME  CAJ  NAI   single  1.445  0.020  1.445
 1ME  CAP  OAR   single  1.325  0.020  1.325
 1ME  CAP  OAQ   double  1.206  0.020  1.206
 1ME  CAN  HAN1  single  0.970  0.020  1.090
 1ME  CAN  HAN2  single  0.970  0.020  1.090
 1ME  CAN  HAN3  single  0.970  0.020  1.090
 1ME  CAK  HAK   single  0.970  0.020  1.090
 1ME  CAO  HAO1  single  0.970  0.020  1.090
 1ME  CAO  HAO2  single  0.970  0.020  1.090
 1ME  CAO  HAO3  single  0.970  0.020  1.090
 1ME  CAJ  HAJ   single  0.970  0.020  1.090
 1ME  NAI  HAI   single  0.890  0.020  1.040
 1ME  OAR  HAR   single  0.850  0.020  0.980
 1ME  NAI  H2    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
 1ME  HAN3  CAN  HAN2  108.34  3.000
 1ME  HAN3  CAN  HAN1  109.42  3.000
 1ME  HAN2  CAN  HAN1  108.22  3.000
 1ME  HAN3  CAN  SAM   112.86  3.000
 1ME  HAN2  CAN  SAM   106.54  3.000
 1ME  HAN1  CAN  SAM   111.28  3.000
 1ME  CAK   SAM  CAN   101.20  3.000
 1ME  HAK   CAK  CAJ   108.87  3.000
 1ME  HAK   CAK  CAO   109.40  3.000
 1ME  CAJ   CAK  CAO   111.86  3.000
 1ME  HAK   CAK  SAM   107.73  3.000
 1ME  CAJ   CAK  SAM   106.34  3.000
 1ME  CAO   CAK  SAM   112.46  3.000
 1ME  HAO3  CAO  HAO2  108.18  3.000
 1ME  HAO3  CAO  HAO1  106.36  3.000
 1ME  HAO2  CAO  HAO1  108.23  3.000
 1ME  HAO3  CAO  CAK   111.44  3.000
 1ME  HAO2  CAO  CAK   111.11  3.000
 1ME  HAO1  CAO  CAK   111.33  3.000
 1ME  HAJ   CAJ  NAI   108.05  3.000
 1ME  HAJ   CAJ  CAP   108.97  3.000
 1ME  NAI   CAJ  CAP   112.15  3.000
 1ME  HAJ   CAJ  CAK   108.08  3.000
 1ME  NAI   CAJ  CAK   111.02  3.000
 1ME  CAP   CAJ  CAK   108.47  3.000
 1ME  OAQ   CAP  OAR   123.62  3.000
 1ME  OAQ   CAP  CAJ   123.29  3.000
 1ME  OAR   CAP  CAJ   113.08  3.000
 1ME  HAR   OAR  CAP   110.30  3.000
 1ME  H2    NAI  HAI   106.95  3.000
 1ME  H2    NAI  CAJ   110.50  3.000
 1ME  HAI   NAI  CAJ   110.74  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
 1ME  CONST_01  HAR   OAR  CAP  CAJ  180.00   0.0  0
 1ME  Var_01    HAN1  CAN  SAM  CAK   51.99  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
 1ME  chir_01  CAK  SAM  CAO  CAJ  negativ
 1ME  chir_02  CAJ  NAI  CAK  CAP  positiv

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
 1ME  plan-1  CAJ  0.020
 1ME  plan-1  CAP  0.020
 1ME  plan-1  OAR  0.020
 1ME  plan-1  OAQ  0.020
 1ME  plan-1  HAR  0.020

