# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 17:50:00 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  19  9  .  2022-03-10  2022-03-10
;
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  -0.779   3.2363   0.5042   0.6281
 1ME  SAM   S  S2     0  -0.035   2.0017  -0.5682  -0.1441
 1ME  CAK   C  CH1    0  -0.360   0.4387   0.2636   0.3291
 1ME  CAO   C  CH3    0  -0.652   0.4839   1.7595   0.0659
 1ME  CAJ   C  CH1    0  -0.164  -0.6910  -0.4221  -0.4452
 1ME  CAP   C  C      0   0.390  -2.0519   0.1186   0.0642
 1ME  OAR   O  OC    -1  -0.612  -2.6606   0.9244  -0.6667
 1ME  OAQ   O  O      0  -0.610  -2.4216  -0.3020   1.1800
 1ME  NAI   N  NH2    0  -0.783  -0.5611  -1.8686  -0.3348
 1ME  HAN1  H  HCH3   0   0.254   3.0219   0.6579   1.6857
 1ME  HAN2  H  HCH3   0   0.270   4.1943  -0.0080   0.5470
 1ME  HAN3  H  HCH3   0   0.252   3.3242   1.4715   0.1366
 1ME  HAK   H  HCH1   0   0.249   0.2859   0.0884   1.3994
 1ME  HAO1  H  HCH3   0   0.239   1.2589   2.2500   0.6530
 1ME  HAO2  H  HCH3   0   0.222   0.6757   1.9644  -0.9887
 1ME  HAO3  H  HCH3   0   0.241  -0.4630   2.2290   0.3340
 1ME  HAJ   H  HCH1   0   0.209  -0.5764  -0.1595  -1.5019
 1ME  HAI   H  HNH2   0   0.328  -0.8059  -2.1373   0.6122
 1ME  H2    H  HNH2   0   0.342  -1.2593  -2.3064  -0.9241

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  1.833  0.020  1.833
 1ME  CAK  CAO   single  1.520  0.020  1.520
 1ME  CAK  CAJ   single  1.532  0.020  1.532
 1ME  CAJ  CAP   single  1.550  0.020  1.550
 1ME  CAJ  NAI   single  1.457  0.020  1.457
 1ME  CAP  OAR   deloc   1.247  0.020  1.247
 1ME  CAP  OAQ   deloc   1.248  0.020  1.248
 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  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  108.25  3.000
 1ME  HAN3  CAN  HAN1  109.19  3.000
 1ME  HAN2  CAN  HAN1  108.15  3.000
 1ME  HAN3  CAN  SAM   112.91  3.000
 1ME  HAN2  CAN  SAM   106.85  3.000
 1ME  HAN1  CAN  SAM   111.33  3.000
 1ME  CAK   SAM  CAN   101.70  3.000
 1ME  HAK   CAK  CAJ   108.64  3.000
 1ME  HAK   CAK  CAO   109.32  3.000
 1ME  CAJ   CAK  CAO   112.03  3.000
 1ME  HAK   CAK  SAM   107.38  3.000
 1ME  CAJ   CAK  SAM   107.18  3.000
 1ME  CAO   CAK  SAM   112.13  3.000
 1ME  HAO3  CAO  HAO2  108.02  3.000
 1ME  HAO3  CAO  HAO1  106.95  3.000
 1ME  HAO2  CAO  HAO1  108.14  3.000
 1ME  HAO3  CAO  CAK   110.82  3.000
 1ME  HAO2  CAO  CAK   110.94  3.000
 1ME  HAO1  CAO  CAK   111.79  3.000
 1ME  HAJ   CAJ  NAI   107.58  3.000
 1ME  HAJ   CAJ  CAP   108.99  3.000
 1ME  NAI   CAJ  CAP   113.56  3.000
 1ME  HAJ   CAJ  CAK   107.66  3.000
 1ME  NAI   CAJ  CAK   109.90  3.000
 1ME  CAP   CAJ  CAK   108.98  3.000
 1ME  OAQ   CAP  OAR   126.67  3.000
 1ME  OAQ   CAP  CAJ   115.86  3.000
 1ME  OAR   CAP  CAJ   117.47  3.000
 1ME  H2    NAI  HAI   105.20  3.000
 1ME  H2    NAI  CAJ   108.88  3.000
 1ME  HAI   NAI  CAJ   108.20  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  Var_01  HAN1  CAN  SAM  CAK  52.44  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

