# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 18:17:25 2022
#   Inital geometry file: a 52 line input string
#   Ligand name: hydroxy-L-methionine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCSCO)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
 ME0  ME0  'hydroxy-L-methionine     '  L-peptide  20  10  .  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_ME0
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
 ME0  C    C  C      0   0.385  -2.1944  105.3664  70.1306
 ME0  N    N  NH2    0  -0.804  -0.8552  103.8274  71.5577
 ME0  O    O  O      0  -0.601  -3.2253  104.7212  70.4002
 ME0  CA   C  CH1    0  -0.159  -0.8347  104.6623  70.3609
 ME0  CB   C  CH2    0  -0.409  -0.5061  103.7609  69.1658
 ME0  SD   S  S2     0  -0.036   0.2229  103.4860  66.4661
 ME0  CE   C  CH2    0  -0.280  -1.3029  102.6481  66.0068
 ME0  OF   O  OH1    0  -0.647  -1.5194  101.5208  66.8152
 ME0  CG   C  CH2    0  -0.578  -0.3174  104.5196  67.8624
 ME0  OXT  O  OC    -1  -0.613  -2.1362  106.5188  69.6523
 ME0  HN   H  HNH2   0   0.330   0.0861  103.5009  71.7425
 ME0  HNA  H  HNH2   0   0.333  -1.1078  104.3906  72.3604
 ME0  HA   H  HCH1   0   0.173  -0.0623  105.4451  70.4126
 ME0  HB   H  HCH2   0   0.219   0.4141  103.2083  69.3824
 ME0  HBA  H  HCH2   0   0.223  -1.2974  103.0172  69.0548
 ME0  HE   H  HCH2   0   0.237  -2.1220  103.3728  66.0741
 ME0  H7   H  HCH2   0   0.244  -1.1827  102.3784  64.9513
 ME0  H8   H  HOH1   0   0.454  -2.3470  101.1133  66.5352
 ME0  HG   H  HCH2   0   0.265   0.4616  105.2773  67.9721
 ME0  HGA  H  HCH2   0   0.267  -1.2248  105.0414  67.5572

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
 ME0  C   CA   single  1.525  0.021  1.525
 ME0  O   C    deloc   1.231  0.020  1.231
 ME0  CA  N    single  1.458  0.019  1.458
 ME0  CB  CA   single  1.530  0.020  1.530
 ME0  SD  CE   single  1.800  0.020  1.800
 ME0  SD  CG   single  1.819  0.020  1.819
 ME0  CE  OF   single  1.404  0.020  1.404
 ME0  CG  CB   single  1.520  0.020  1.520
 ME0  C   OXT  deloc   1.249  0.020  1.249
 ME0  N   HN   single  0.890  0.020  1.040
 ME0  N   HNA  single  0.890  0.020  1.040
 ME0  CA  HA   single  0.970  0.020  0.970
 ME0  CB  HB   single  0.970  0.020  1.090
 ME0  CB  HBA  single  0.970  0.020  1.090
 ME0  CE  HE   single  0.970  0.020  1.090
 ME0  CE  H7   single  0.970  0.020  1.090
 ME0  OF  H8   single  0.850  0.020  0.980
 ME0  CG  HG   single  0.970  0.020  1.090
 ME0  CG  HGA  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
 ME0  OXT  C   CA  115.82  3.000
 ME0  OXT  C   O   126.82  3.000
 ME0  CA   C   O   120.80  1.700
 ME0  HNA  N   HN  105.45  3.000
 ME0  HNA  N   CA  109.60  3.000
 ME0  HN   N   CA  108.72  3.000
 ME0  HA   CA  CB  109.00  3.000
 ME0  HA   CA  N   110.00  3.000
 ME0  CB   CA  N   110.50  1.700
 ME0  HA   CA  C   110.00  3.000
 ME0  CB   CA  C   110.10  1.900
 ME0  N    CA  C   111.00  2.800
 ME0  HBA  CB  HB  106.58  3.000
 ME0  HBA  CB  CG  110.05  3.000
 ME0  HB   CB  CG  108.50  3.000
 ME0  HBA  CB  CA  108.94  3.000
 ME0  HB   CB  CA  108.83  3.000
 ME0  CG   CB  CA  113.69  3.000
 ME0  CG   SD  CE  102.04  3.000
 ME0  H7   CE  HE  107.69  3.000
 ME0  H7   CE  OF  111.96  3.000
 ME0  HE   CE  OF  112.36  3.000
 ME0  H7   CE  SD  105.50  3.000
 ME0  HE   CE  SD  108.06  3.000
 ME0  OF   CE  SD  110.94  3.000
 ME0  H8   OF  CE  107.73  3.000
 ME0  HGA  CG  HG  106.84  3.000
 ME0  HGA  CG  SD  107.71  3.000
 ME0  HG   CG  SD  105.04  3.000
 ME0  HGA  CG  CB  112.06  3.000
 ME0  HG   CG  CB  110.40  3.000
 ME0  SD   CG  CB  114.29  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
 ME0  Var_01  SD  CG  CB  CA  174.66  30.0  1
 ME0  Var_02  HE  CE  SD  CG   40.26  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
 ME0  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
 ME0  plan-1  C    0.020
 ME0  plan-1  O    0.020
 ME0  plan-1  CA   0.020
 ME0  plan-1  OXT  0.020

