# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 19:15:04 2022
#   Inital geometry file: a 60 line input string
#   Ligand name: 3-methyl-L-histidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cncc1C[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
 MHS  MHS  '3-methyl-L-histidine     '  L-peptide  22  12  .  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_MHS
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
 MHS  N    N  NH2    0  -0.794  62.2238  59.9371  59.7004
 MHS  CA   C  CH1    0  -0.198  61.4327  60.0937  58.4962
 MHS  C    C  C      0   0.402  60.7715  58.7575  58.0809
 MHS  O    O  O      0  -0.609  59.7230  58.8537  57.4139
 MHS  CB   C  CH2    0  -0.546  62.2389  60.6100  57.2768
 MHS  CG   C  CR5    0   0.304  62.8739  61.9338  57.5034
 MHS  ND1  N  NR5    0  -0.437  62.2063  63.1281  57.3958
 MHS  CD2  C  CR15   0  -0.274  64.1384  62.2789  57.9027
 MHS  CE1  C  CR15   0   0.072  63.0787  64.1073  57.7212
 MHS  NE2  N  N      0  -0.447  64.2564  63.6338  58.0327
 MHS  CM   C  CH3    0  -0.530  60.8316  63.3154  56.9949
 MHS  OXT  O  OC    -1  -0.600  61.3689  57.7109  58.4004
 MHS  H    H  HNH2   0   0.333  62.8216  60.7447  59.8359
 MHS  H2   H  HNH2   0   0.325  62.8337  59.1379  59.5795
 MHS  HA   H  HCH1   0   0.210  60.6363  60.8170  58.7000
 MHS  HB2  H  HCH2   0   0.248  63.0258  59.8851  57.0515
 MHS  HB3  H  HCH2   0   0.243  61.5869  60.6445  56.3993
 MHS  HD2  H  HCR5   0   0.245  64.9664  61.6108  58.0903
 MHS  HE1  H  HCR5   0   0.270  62.7941  65.1496  57.7060
 MHS  HM1  H  HCH3   0   0.268  60.6266  64.3801  56.9175
 MHS  HM2  H  HCH3   0   0.258  60.6466  62.8576  56.0246
 MHS  HM3  H  HCH3   0   0.258  60.1479  62.8820  57.7228

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
 MHS  N    CA   single    1.458  0.019  1.458
 MHS  N    H    single    0.860  0.020  0.860
 MHS  N    H2   single    0.890  0.020  1.040
 MHS  CA   C    single    1.525  0.021  1.525
 MHS  CA   CB   single    1.530  0.020  1.530
 MHS  CA   HA   single    0.970  0.020  0.970
 MHS  C    O    deloc     1.231  0.020  1.231
 MHS  C    OXT  deloc     1.247  0.020  1.247
 MHS  CB   CG   single    1.486  0.020  1.486
 MHS  CB   HB2  single    0.970  0.020  1.090
 MHS  CB   HB3  single    0.970  0.020  1.090
 MHS  CG   ND1  aromatic  1.373  0.020  1.373
 MHS  CG   CD2  aromatic  1.370  0.020  1.370
 MHS  ND1  CE1  aromatic  1.351  0.020  1.351
 MHS  ND1  CM   single    1.444  0.020  1.444
 MHS  CD2  NE2  aromatic  1.366  0.020  1.366
 MHS  CD2  HD2  single    0.930  0.020  1.080
 MHS  CE1  NE2  aromatic  1.307  0.020  1.307
 MHS  CE1  HE1  single    0.930  0.020  1.080
 MHS  CM   HM1  single    0.970  0.020  1.090
 MHS  CM   HM2  single    0.970  0.020  1.090
 MHS  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
 MHS  H2   N    H    106.82  3.000
 MHS  H2   N    CA   108.35  3.000
 MHS  H    N    CA   114.00  3.000
 MHS  HA   CA   CB   109.00  3.000
 MHS  HA   CA   C    109.00  3.000
 MHS  CB   CA   C    110.10  1.900
 MHS  HA   CA   N    110.00  3.000
 MHS  CB   CA   N    110.50  1.700
 MHS  C    CA   N    111.00  2.800
 MHS  OXT  C    O    127.23  3.000
 MHS  OXT  C    CA   116.82  3.000
 MHS  O    C    CA   120.80  1.700
 MHS  HB3  CB   HB2  106.54  3.000
 MHS  HB3  CB   CG   110.43  3.000
 MHS  HB2  CB   CG   108.34  3.000
 MHS  HB3  CB   CA   109.36  3.000
 MHS  HB2  CB   CA   108.39  3.000
 MHS  CG   CB   CA   113.52  3.000
 MHS  CD2  CG   ND1  104.63  3.000
 MHS  CD2  CG   CB   131.56  3.000
 MHS  ND1  CG   CB   123.75  3.000
 MHS  CM   ND1  CE1  125.98  3.000
 MHS  CM   ND1  CG   126.70  3.000
 MHS  CE1  ND1  CG   107.32  3.000
 MHS  HD2  CD2  NE2  122.05  3.000
 MHS  HD2  CD2  CG   127.02  3.000
 MHS  NE2  CD2  CG   110.93  3.000
 MHS  HE1  CE1  NE2  126.16  3.000
 MHS  HE1  CE1  ND1  121.71  3.000
 MHS  NE2  CE1  ND1  112.13  3.000
 MHS  CE1  NE2  CD2  105.00  3.000
 MHS  HM3  CM   HM2  108.77  3.000
 MHS  HM3  CM   HM1  108.61  3.000
 MHS  HM2  CM   HM1  108.44  3.000
 MHS  HM3  CM   ND1  111.14  3.000
 MHS  HM2  CM   ND1  110.77  3.000
 MHS  HM1  CM   ND1  109.05  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
 MHS  CONST_01  NE2  CE1  ND1  CG      0.00   0.0  0
 MHS  CONST_02  CE1  NE2  CD2  CG      0.00   0.0  0
 MHS  CONST_03  NE2  CD2  CG   ND1     0.00   0.0  0
 MHS  CONST_04  CD2  NE2  CE1  ND1     0.00   0.0  0
 MHS  CONST_05  CE1  ND1  CG   CD2     0.00   0.0  0
 MHS  CONST_06  CE1  ND1  CG   CB    180.00   0.0  0
 MHS  CONST_07  NE2  CD2  CG   CB    180.00   0.0  0
 MHS  CONST_08  CM   ND1  CG   CD2   180.00   0.0  0
 MHS  CONST_09  CM   ND1  CE1  NE2   180.00   0.0  0
 MHS  CONST_10  HE1  CE1  ND1  CG    180.00   0.0  0
 MHS  CONST_11  HD2  CD2  CG   ND1   180.00   0.0  0
 MHS  Var_01    ND1  CG   CB   CA    -80.71  30.0  2
 MHS  Var_02    HM1  CM   ND1  CG   -174.71  30.0  2

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
 MHS  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
 MHS  plan-1  CB   0.020
 MHS  plan-1  CG   0.020
 MHS  plan-1  ND1  0.020
 MHS  plan-1  CD2  0.020
 MHS  plan-1  CE1  0.020
 MHS  plan-1  NE2  0.020
 MHS  plan-1  CM   0.020
 MHS  plan-1  HD2  0.020
 MHS  plan-1  HE1  0.020
 MHS  plan-2  CA   0.020
 MHS  plan-2  C    0.020
 MHS  plan-2  O    0.020
 MHS  plan-2  OXT  0.020

