# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 19:14:36 2022
#   Inital geometry file: a 55 line input string
#   Ligand name: (2S)-2-amino-4-[(S)-methylsulfinyl]butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S@](=O)CC[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
 MHO  MHO  '(2S)-2-amino-4-[(S)-methylsulfinyl]butanoic acid'  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_MHO
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
 MHO  N    N  NH2    0  -0.806  16.6546   4.9242  -8.9119
 MHO  CA   C  CH1    0  -0.220  15.7880   4.1353  -8.0513
 MHO  CB   C  CH2    0  -0.424  15.8764   2.6539  -8.4232
 MHO  CG   C  CH2    0  -0.613  17.2698   2.0872  -8.2108
 MHO  SD   S  S3     0   0.720  17.5069   0.4664  -8.9870
 MHO  CE   C  CH3    0  -0.807  16.4819  -0.5096  -7.8674
 MHO  C    C  C      0   0.412  16.0999   4.3935  -6.5522
 MHO  O    O  O      0  -0.602  15.6598   3.5533  -5.7440
 MHO  OXT  O  OC    -1  -0.598  16.7221   5.4395  -6.2809
 MHO  OD1  O  O      0  -0.790  18.9383   0.0610  -8.7092
 MHO  H    H  HNH2   0   0.335  16.8267   5.8111  -8.4578
 MHO  H2   H  HNH2   0   0.331  16.1912   5.1188  -9.7894
 MHO  HA   H  HCH1   0   0.214  14.7276   4.4154  -8.1742
 MHO  HB2  H  HCH2   0   0.232  15.1444   2.1001  -7.8356
 MHO  HB3  H  HCH2   0   0.226  15.5872   2.5371  -9.4729
 MHO  HG2  H  HCH2   0   0.280  18.0141   2.7287  -8.6874
 MHO  HG3  H  HCH2   0   0.275  17.5202   1.9877  -7.1524
 MHO  HE1  H  HCH3   0   0.287  16.5937  -1.5552  -8.1493
 MHO  HE2  H  HCH3   0   0.276  16.8203  -0.3625  -6.8419
 MHO  HE3  H  HCH3   0   0.273  15.4367  -0.2232  -7.9665

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
 MHO  N   CA   single  1.458  0.019  1.458
 MHO  N   H    single  0.860  0.020  0.860
 MHO  N   H2   single  0.890  0.020  1.040
 MHO  CA  CB   single  1.530  0.020  1.530
 MHO  CA  C    single  1.525  0.021  1.525
 MHO  CA  HA   single  0.970  0.020  0.970
 MHO  CB  CG   single  1.519  0.020  1.519
 MHO  CB  HB2  single  0.970  0.020  1.090
 MHO  CB  HB3  single  0.970  0.020  1.090
 MHO  CG  SD   single  1.813  0.020  1.813
 MHO  CG  HG2  single  0.970  0.020  1.090
 MHO  CG  HG3  single  0.970  0.020  1.090
 MHO  SD  CE   single  1.805  0.020  1.805
 MHO  SD  OD1  double  1.513  0.020  1.513
 MHO  CE  HE1  single  0.970  0.020  1.090
 MHO  CE  HE2  single  0.970  0.020  1.090
 MHO  CE  HE3  single  0.970  0.020  1.090
 MHO  C   O    deloc   1.231  0.020  1.231
 MHO  C   OXT  deloc   1.247  0.020  1.247

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
 MHO  H2   N   H    107.38  3.000
 MHO  H2   N   CA   110.18  3.000
 MHO  H    N   CA   114.00  3.000
 MHO  HA   CA  C    110.00  3.000
 MHO  HA   CA  CB   109.00  3.000
 MHO  C    CA  CB   110.10  1.900
 MHO  HA   CA  N    110.00  3.000
 MHO  C    CA  N    111.00  2.800
 MHO  CB   CA  N    110.50  1.700
 MHO  HB3  CB  HB2  106.58  3.000
 MHO  HB3  CB  CG   109.66  3.000
 MHO  HB2  CB  CG   110.56  3.000
 MHO  HB3  CB  CA   108.72  3.000
 MHO  HB2  CB  CA   108.80  3.000
 MHO  CG   CB  CA   112.35  3.000
 MHO  HG3  CG  HG2  108.68  3.000
 MHO  HG3  CG  SD   107.67  3.000
 MHO  HG2  CG  SD   104.43  3.000
 MHO  HG3  CG  CB   112.31  3.000
 MHO  HG2  CG  CB   110.18  3.000
 MHO  SD   CG  CB   113.18  3.000
 MHO  OD1  SD  CE   106.17  3.000
 MHO  OD1  SD  CG   106.54  3.000
 MHO  CE   SD  CG    98.26  3.000
 MHO  HE3  CE  HE2  110.39  3.000
 MHO  HE3  CE  HE1  109.13  3.000
 MHO  HE2  CE  HE1  109.96  3.000
 MHO  HE3  CE  SD   110.28  3.000
 MHO  HE2  CE  SD   109.54  3.000
 MHO  HE1  CE  SD   107.49  3.000
 MHO  OXT  C   O    126.92  3.000
 MHO  OXT  C   CA   116.73  3.000
 MHO  O    C   CA   120.80  1.700

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
 MHO  Var_01  SD   CG  CB  CA  -166.80  30.0  3
 MHO  Var_02  CE   SD  CG  CB   -71.48  30.0  3
 MHO  Var_03  HE1  CE  SD  CG  -174.74  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
 MHO  chir_01  CA  N  CB  C  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
 MHO  plan-1  CA   0.020
 MHO  plan-1  C    0.020
 MHO  plan-1  O    0.020
 MHO  plan-1  OXT  0.020
 MHO  plan-2  CG   0.020
 MHO  plan-2  SD   0.020
 MHO  plan-2  CE   0.020
 MHO  plan-2  OD1  0.020

