# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 20:37:22 2022
#   Inital geometry file: a 44 line input string
#   Ligand name: (2R)-(methylamino)(methylsulfanyl)ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@H](SC)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
 MSA  MSA  '(2R)-(methylamino)(methylsulfanyl)ethanoic acid'  L-peptide  16  8  .  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_MSA
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
 MSA  N    N  NH1    0  -0.577  10.6706  37.7222  17.5277
 MSA  CA   C  CH1    0  -0.337  11.1095  38.2901  16.2986
 MSA  C    C  C      0   0.422  10.0444  39.2388  15.6765
 MSA  O    O  O      0  -0.569  10.4019  40.4063  15.4402
 MSA  OXT  O  OC    -1  -0.603   8.9317  38.7234  15.4820
 MSA  CN   C  CH3    0  -0.537  10.4647  38.6360  18.6268
 MSA  SB   S  S2     0   0.027  12.7073  39.2414  16.3762
 MSA  CG   C  CH3    0  -0.775  13.7842  37.9206  16.9851
 MSA  H    H  HNH1   0   0.298  11.2546  36.9468  17.8072
 MSA  HA   H  HCH1   0   0.210  11.2970  37.4636  15.6066
 MSA  HN1  H  HCH3   0   0.251  10.1467  38.0771  19.5062
 MSA  HN2  H  HCH3   0   0.212  11.3528  39.2212  18.8953
 MSA  HN3  H  HCH3   0   0.204   9.6682  39.3442  18.3895
 MSA  HG1  H  HCH3   0   0.294  14.8041  38.3003  17.0126
 MSA  HG2  H  HCH3   0   0.231  13.5147  37.6000  17.9917
 MSA  HG3  H  HCH3   0   0.247  13.7653  37.0480  16.3300

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
 MSA  N   CA   single  1.451  0.016  1.451
 MSA  N   CN   single  1.444  0.020  1.444
 MSA  N   H    single  0.860  0.020  0.860
 MSA  CA  C    single  1.516  0.018  1.516
 MSA  CA  SB   single  1.861  0.020  1.861
 MSA  CA  HA   single  0.970  0.020  1.090
 MSA  C   O    deloc   1.231  0.020  1.231
 MSA  C   OXT  deloc   1.242  0.020  1.242
 MSA  CN  HN1  single  0.970  0.020  1.090
 MSA  CN  HN2  single  0.970  0.020  1.090
 MSA  CN  HN3  single  0.970  0.020  1.090
 MSA  SB  CG   single  1.810  0.020  1.810
 MSA  CG  HG1  single  0.970  0.020  1.090
 MSA  CG  HG2  single  0.970  0.020  1.090
 MSA  CG  HG3  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
 MSA  H    N   CN   110.96  3.000
 MSA  H    N   CA   114.00  3.000
 MSA  CN   N   CA   116.66  3.000
 MSA  HA   CA  SB   105.39  3.000
 MSA  HA   CA  C    108.97  3.000
 MSA  SB   CA  C    107.02  3.000
 MSA  HA   CA  N    107.31  3.000
 MSA  SB   CA  N    115.64  3.000
 MSA  C    CA  N    113.30  2.900
 MSA  OXT  C   O    128.14  3.000
 MSA  OXT  C   CA   115.02  3.000
 MSA  O    C   CA   120.80  2.100
 MSA  HN3  CN  HN2  107.33  3.000
 MSA  HN3  CN  HN1  107.17  3.000
 MSA  HN2  CN  HN1  108.20  3.000
 MSA  HN3  CN  N    110.43  3.000
 MSA  HN2  CN  N    114.11  3.000
 MSA  HN1  CN  N    109.35  3.000
 MSA  CG   SB  CA    98.73  3.000
 MSA  HG3  CG  HG2  108.35  3.000
 MSA  HG3  CG  HG1  108.07  3.000
 MSA  HG2  CG  HG1  108.11  3.000
 MSA  HG3  CG  SB   111.80  3.000
 MSA  HG2  CG  SB   112.22  3.000
 MSA  HG1  CG  SB   108.15  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
 MSA  Var_01  HN1  CN  N   CA  -179.15  30.0  3
 MSA  Var_02  HG1  CG  SB  CA   175.48  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
 MSA  chir_01  CA  N  C  SB  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
 MSA  plan-1  CA   0.020
 MSA  plan-1  C    0.020
 MSA  plan-1  O    0.020
 MSA  plan-1  OXT  0.020

