# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 19:30:58 2022
#   Inital geometry file: a 56 line input string
#   Ligand name: N-methyl-L-methionine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H](CCSC)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
 MME  MME  'N-methyl-L-methionine    '  L-peptide  22  10  .  2012-08-28  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MME
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
 MME  N    N  NH1    0  -0.595  33.1947  68.8194  31.9693
 MME  CA   C  CH1    0  -0.153  32.2482  67.7464  31.7274
 MME  C    C  C      0   0.391  32.3234  66.6200  32.7950
 MME  O    O  O      0  -0.599  33.4252  66.4032  33.3326
 MME  CB   C  CH2    0  -0.424  32.5050  67.0951  30.3634
 MME  CG   C  CH2    0  -0.580  32.2781  68.0224  29.1777
 MME  SD   S  S2     0  -0.040  32.4000  67.1946  27.5662
 MME  CE   C  CH3    0  -0.767  34.1645  66.8073  27.5166
 MME  OXT  O  OC    -1  -0.611  31.2623  65.9886  32.9779
 MME  CM   C  CH3    0  -0.522  32.8844  69.5894  33.1558
 MME  H    H  HNH1   0   0.338  33.1823  69.4526  31.1807
 MME  HA   H  HCH1   0   0.167  31.2093  68.1230  31.7226
 MME  HB2  H  HCH2   0   0.226  33.5265  66.7053  30.3477
 MME  HB3  H  HCH2   0   0.227  31.8335  66.2401  30.2621
 MME  HG2  H  HCH2   0   0.269  31.2680  68.4379  29.2107
 MME  HG3  H  HCH2   0   0.258  32.9714  68.8668  29.1709
 MME  HE1  H  HCH3   0   0.272  34.3770  66.3823  26.5370
 MME  HE2  H  HCH3   0   0.258  34.7657  67.7072  27.6422
 MME  HE3  H  HCH3   0   0.261  34.4420  66.0785  28.2755
 MME  HM1  H  HCH3   0   0.222  33.5524  70.4490  33.2228
 MME  HM2  H  HCH3   0   0.183  31.8517  69.9677  33.1881
 MME  HM3  H  HCH3   0   0.219  33.0399  68.9855  34.0498

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
 MME  N   CA   single  1.458  0.019  1.458
 MME  N   CM   single  1.448  0.020  1.448
 MME  N   H    single  0.860  0.020  0.860
 MME  CA  C    single  1.525  0.021  1.525
 MME  CA  CB   single  1.530  0.020  1.530
 MME  CA  HA   single  0.970  0.020  0.970
 MME  C   O    deloc   1.231  0.020  1.231
 MME  C   OXT  deloc   1.248  0.020  1.248
 MME  CB  CG   single  1.522  0.020  1.522
 MME  CB  HB2  single  0.970  0.020  1.090
 MME  CB  HB3  single  0.970  0.020  1.090
 MME  CG  SD   single  1.816  0.020  1.816
 MME  CG  HG2  single  0.970  0.020  1.090
 MME  CG  HG3  single  0.970  0.020  1.090
 MME  SD  CE   single  1.807  0.020  1.807
 MME  CE  HE1  single  0.970  0.020  1.090
 MME  CE  HE2  single  0.970  0.020  1.090
 MME  CE  HE3  single  0.970  0.020  1.090
 MME  CM  HM1  single  0.970  0.020  1.090
 MME  CM  HM2  single  0.970  0.020  1.090
 MME  CM  HM3  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
 MME  H    N   CM   107.65  3.000
 MME  H    N   CA   114.00  3.000
 MME  CM   N   CA   112.96  3.000
 MME  HA   CA  CB   109.00  3.000
 MME  HA   CA  C    110.00  3.000
 MME  CB   CA  C    110.10  1.900
 MME  HA   CA  N    110.00  3.000
 MME  CB   CA  N    110.50  1.700
 MME  C    CA  N    111.00  2.800
 MME  OXT  C   O    126.94  3.000
 MME  OXT  C   CA   115.23  3.000
 MME  O    C   CA   120.80  1.700
 MME  HB3  CB  HB2  107.10  3.000
 MME  HB3  CB  CG   108.25  3.000
 MME  HB2  CB  CG   110.19  3.000
 MME  HB3  CB  CA   108.19  3.000
 MME  HB2  CB  CA   108.71  3.000
 MME  CG   CB  CA   114.15  3.000
 MME  HG3  CG  HG2  107.04  3.000
 MME  HG3  CG  SD   107.71  3.000
 MME  HG2  CG  SD   105.20  3.000
 MME  HG3  CG  CB   112.40  3.000
 MME  HG2  CG  CB   110.24  3.000
 MME  SD   CG  CB   113.80  3.000
 MME  CE   SD  CG   100.81  3.000
 MME  HE3  CE  HE2  109.40  3.000
 MME  HE3  CE  HE1  108.44  3.000
 MME  HE2  CE  HE1  108.57  3.000
 MME  HE3  CE  SD   111.93  3.000
 MME  HE2  CE  SD   111.01  3.000
 MME  HE1  CE  SD   107.39  3.000
 MME  HM3  CM  HM2  107.48  3.000
 MME  HM3  CM  HM1  107.39  3.000
 MME  HM2  CM  HM1  107.58  3.000
 MME  HM3  CM  N    110.29  3.000
 MME  HM2  CM  N    114.08  3.000
 MME  HM1  CM  N    109.76  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
 MME  Var_01  SD   CG  CB  CA  -173.42  30.0  3
 MME  Var_02  HM1  CM  N   CA  -173.27  30.0  3
 MME  Var_03  HE1  CE  SD  CG  -174.82  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
 MME  chir_01  CA  N  C  CB  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
 MME  plan-1  CA   0.020
 MME  plan-1  C    0.020
 MME  plan-1  O    0.020
 MME  plan-1  OXT  0.020

