# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 06:57:49 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 1-methyl-L-histidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cnc(C[C@H](N)C(O)=O)c1
#
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
 MH1  MH1  '1-methyl-L-histidine     '  L-peptide  22  12  .  2022-07-25  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_MH1
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
 MH1  N    N  NH2    0  -0.766  -1.1749   1.4221  -0.9665
 MH1  C2   C  CH3    0  -0.488   4.3446   0.6727   0.2289
 MH1  C    C  C      0   0.356  -2.9651  -0.0904   0.0208
 MH1  NE2  N  NR5    0  -0.393   3.0166   0.1203   0.1033
 MH1  CD2  C  CR15   0  -0.132   1.8856   0.5584   0.7380
 MH1  CE1  C  CR15   0   0.093   2.6535  -0.9380  -0.6456
 MH1  ND1  N  N      0  -0.470   1.3763  -1.2048  -0.5336
 MH1  CG   C  CR5    0   0.188   0.8771  -0.2712   0.3330
 MH1  CB   C  CH2    0  -0.530  -0.5612  -0.2398   0.7172
 MH1  CA   C  CH1    0  -0.206  -1.5014   0.1053  -0.4469
 MH1  O    O  O      0  -0.636  -3.6698   0.9287   0.1620
 MH1  HN   H  HNH2   0   0.312  -1.7670   1.6083  -1.7673
 MH1  HNA  H  HNH2   0   0.308  -1.4654   2.1099  -0.2800
 MH1  H2   H  HCH3   0   0.248   4.7110   0.5710   1.2491
 MH1  H2A  H  HCH3   0   0.243   5.0174   0.1390  -0.4376
 MH1  H2B  H  HCH3   0   0.246   4.3499   1.7262  -0.0442
 MH1  OXT  O  OC    -1  -0.548  -3.3132  -1.2695   0.2422
 MH1  HB   H  HCH2   0   0.254  -0.8550  -1.2114   1.1208
 MH1  HBA  H  HCH2   0   0.208  -0.7024   0.4892   1.5222
 MH1  HA   H  HCH1   0   0.217  -1.3091  -0.6233  -1.2422
 MH1  HD2  H  HCR5   0   0.251   1.8947   1.4037   1.4067
 MH1  HE1  H  HCR5   0   0.244   3.3650  -1.4791  -1.2525

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
 MH1  N    CA   single    1.458  0.019  1.458
 MH1  N    HN   single    0.890  0.020  1.040
 MH1  N    HNA  single    0.890  0.020  1.040
 MH1  C2   NE2  single    1.444  0.020  1.444
 MH1  C2   H2   single    0.970  0.020  1.090
 MH1  C2   H2A  single    0.970  0.020  1.090
 MH1  C2   H2B  single    0.970  0.020  1.090
 MH1  C    CA   single    1.525  0.021  1.525
 MH1  C    O    deloc     1.231  0.020  1.231
 MH1  C    OXT  deloc     1.249  0.020  1.249
 MH1  NE2  CD2  aromatic  1.369  0.020  1.369
 MH1  NE2  CE1  aromatic  1.346  0.020  1.346
 MH1  CD2  CG   aromatic  1.367  0.020  1.367
 MH1  CD2  HD2  single    0.930  0.020  1.080
 MH1  CE1  ND1  aromatic  1.310  0.020  1.310
 MH1  CE1  HE1  single    0.930  0.020  1.080
 MH1  ND1  CG   aromatic  1.368  0.020  1.368
 MH1  CG   CB   single    1.489  0.020  1.489
 MH1  CB   CA   single    1.530  0.020  1.530
 MH1  CB   HB   single    0.970  0.020  1.090
 MH1  CB   HBA  single    0.970  0.020  1.090
 MH1  CA   HA   single    0.970  0.020  0.970

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
 MH1  HNA  N    HN   104.06  3.000
 MH1  HNA  N    CA   107.95  3.000
 MH1  HN   N    CA   108.54  3.000
 MH1  H2B  C2   H2A  108.57  3.000
 MH1  H2B  C2   H2   108.90  3.000
 MH1  H2A  C2   H2   108.69  3.000
 MH1  H2B  C2   NE2  110.67  3.000
 MH1  H2A  C2   NE2  109.15  3.000
 MH1  H2   C2   NE2  110.81  3.000
 MH1  OXT  C    O    126.43  3.000
 MH1  OXT  C    CA   115.85  3.000
 MH1  O    C    CA   120.80  1.700
 MH1  CE1  NE2  CD2  106.66  3.000
 MH1  CE1  NE2  C2   126.67  3.000
 MH1  CD2  NE2  C2   126.67  3.000
 MH1  HD2  CD2  CG   131.75  3.000
 MH1  HD2  CD2  NE2  122.12  3.000
 MH1  CG   CD2  NE2  106.14  3.000
 MH1  HE1  CE1  ND1  126.03  3.000
 MH1  HE1  CE1  NE2  121.91  3.000
 MH1  ND1  CE1  NE2  112.06  3.000
 MH1  CG   ND1  CE1  105.72  3.000
 MH1  CB   CG   ND1  122.02  3.000
 MH1  CB   CG   CD2  128.55  3.000
 MH1  ND1  CG   CD2  109.42  3.000
 MH1  HBA  CB   HB   106.61  3.000
 MH1  HBA  CB   CA   109.19  3.000
 MH1  HB   CB   CA   108.38  3.000
 MH1  HBA  CB   CG   109.16  3.000
 MH1  HB   CB   CG   109.65  3.000
 MH1  CA   CB   CG   113.61  3.000
 MH1  HA   CA   CB   109.00  3.000
 MH1  HA   CA   C    109.00  3.000
 MH1  CB   CA   C    110.10  1.900
 MH1  HA   CA   N    110.00  3.000
 MH1  CB   CA   N    110.50  1.700
 MH1  C    CA   N    111.00  2.800

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
 MH1  CONST_01  ND1  CG   CD2  NE2    0.00   0.0  0
 MH1  CONST_02  CG   ND1  CE1  NE2    0.00   0.0  0
 MH1  CONST_03  ND1  CE1  NE2  CD2    0.00   0.0  0
 MH1  CONST_04  CE1  ND1  CG   CD2    0.00   0.0  0
 MH1  CONST_05  CG   CD2  NE2  CE1    0.00   0.0  0
 MH1  CONST_06  CG   CD2  NE2  C2   180.00   0.0  0
 MH1  CONST_07  ND1  CE1  NE2  C2   180.00   0.0  0
 MH1  CONST_08  CB   CG   CD2  NE2  180.00   0.0  0
 MH1  CONST_09  CB   CG   ND1  CE1  180.00   0.0  0
 MH1  CONST_10  HE1  CE1  NE2  CD2  180.00   0.0  0
 MH1  CONST_11  HD2  CD2  NE2  CE1  180.00   0.0  0
 MH1  Var_01    CA   CB   CG   CD2  113.89  30.0  2
 MH1  Var_02    H2   C2   NE2  CD2   63.14  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
 MH1  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
 MH1  plan-1  C2   0.020
 MH1  plan-1  NE2  0.020
 MH1  plan-1  CD2  0.020
 MH1  plan-1  CE1  0.020
 MH1  plan-1  ND1  0.020
 MH1  plan-1  CG   0.020
 MH1  plan-1  CB   0.020
 MH1  plan-1  HD2  0.020
 MH1  plan-1  HE1  0.020
 MH1  plan-2  C    0.020
 MH1  plan-2  CA   0.020
 MH1  plan-2  O    0.020
 MH1  plan-2  OXT  0.020

