# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 15:54:23 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: N,N-dimethyl-L-histidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)[C@@H](Cc1c[nH]cn1)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
 AVI  AVI  'N,N-dimethyl-L-histidine '  ligand  25  13  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AVI
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
 AVI  CAL  C  CH3    0  -0.505   1.5552  -1.8370  -1.2513
 AVI  N    N  NT     0  -0.397   0.8165  -1.1557  -0.2186
 AVI  CAM  C  CH3    0  -0.511   0.9758  -1.7759   1.0743
 AVI  CA   C  CH1    0  -0.175   0.9178   0.2876  -0.2824
 AVI  C    C  C      0   0.395   2.2975   0.9282   0.0254
 AVI  OXT  O  OC    -1  -0.625   2.3755   2.1574  -0.1898
 AVI  O    O  O      0  -0.588   3.2131   0.1990   0.4522
 AVI  CB   C  CH2    0  -0.561  -0.1648   0.9730   0.5686
 AVI  CG   C  CR5    0   0.190  -1.5418   0.4912   0.2700
 AVI  ND1  N  N      0  -0.467  -2.1352   0.7004  -0.9464
 AVI  CE1  C  CR15   0   0.075  -3.3205   0.1495  -0.8679
 AVI  NE2  N  NR15   0  -0.565  -3.5281  -0.4034   0.3408
 AVI  CD2  C  CR15   0  -0.145  -2.4002  -0.1935   1.0847
 AVI  HE2  H  HCH3   0   0.210   1.2699  -2.8922  -1.2767
 AVI  HE3  H  HCH3   0   0.213   1.3068  -1.4128  -2.2275
 AVI  HAL  H  HCH3   0   0.190   2.6459  -1.7913  -1.1353
 AVI  HE4  H  HCH3   0   0.195   2.0015  -1.7617   1.4600
 AVI  HAM  H  HCH3   0   0.220   0.3324  -1.2966   1.8131
 AVI  HE5  H  HCH3   0   0.206   0.6555  -2.8197   1.0131
 AVI  HA   H  HCH1   0   0.216   0.6832   0.5515  -1.3224
 AVI  HB1  H  HCH2   0   0.230   0.0398   0.8474   1.6354
 AVI  HB2  H  HCH2   0   0.242  -0.0978   2.0449   0.3747
 AVI  HE1  H  HCR5   0   0.270  -4.0648   0.1275  -1.6491
 AVI  HKL  H  HNR5   0   0.414  -4.3605  -0.8845   0.6398
 AVI  HD2  H  HCR5   0   0.273  -2.3031  -0.5432   2.0988

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
 AVI  O    C    deloc     1.246  0.020  1.246
 AVI  C    OXT  deloc     1.250  0.020  1.250
 AVI  C    CA   single    1.552  0.020  1.552
 AVI  NE2  CD2  aromatic  1.367  0.020  1.367
 AVI  NE2  CE1  aromatic  1.345  0.020  1.345
 AVI  CD2  CG   aromatic  1.367  0.020  1.367
 AVI  CAM  N    single    1.443  0.020  1.443
 AVI  CE1  ND1  aromatic  1.309  0.020  1.309
 AVI  CA   N    single    1.448  0.020  1.448
 AVI  CA   CB   single    1.538  0.020  1.538
 AVI  CG   ND1  aromatic  1.370  0.020  1.370
 AVI  CG   CB   single    1.489  0.020  1.489
 AVI  N    CAL  single    1.441  0.020  1.441
 AVI  CAL  HE2  single    0.970  0.020  1.090
 AVI  CAL  HE3  single    0.970  0.020  1.090
 AVI  CAL  HAL  single    0.970  0.020  1.090
 AVI  CAM  HE4  single    0.970  0.020  1.090
 AVI  CAM  HAM  single    0.970  0.020  1.090
 AVI  CAM  HE5  single    0.970  0.020  1.090
 AVI  CA   HA   single    0.970  0.020  1.090
 AVI  CB   HB1  single    0.970  0.020  1.090
 AVI  CB   HB2  single    0.970  0.020  1.090
 AVI  CE1  HE1  single    0.930  0.020  1.080
 AVI  NE2  HKL  single    0.860  0.020  1.020
 AVI  CD2  HD2  single    0.930  0.020  1.080

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
 AVI  HAL  CAL  HE3  107.70  3.000
 AVI  HAL  CAL  HE2  107.57  3.000
 AVI  HE3  CAL  HE2  107.13  3.000
 AVI  HAL  CAL  N    114.45  3.000
 AVI  HE3  CAL  N    109.89  3.000
 AVI  HE2  CAL  N    109.83  3.000
 AVI  CA   N    CAM  117.40  3.000
 AVI  CA   N    CAL  113.81  3.000
 AVI  CAM  N    CAL  112.48  3.000
 AVI  HE5  CAM  HAM  106.53  3.000
 AVI  HE5  CAM  HE4  107.83  3.000
 AVI  HAM  CAM  HE4  107.94  3.000
 AVI  HE5  CAM  N    109.14  3.000
 AVI  HAM  CAM  N    110.67  3.000
 AVI  HE4  CAM  N    114.40  3.000
 AVI  HA   CA   CB   105.46  3.000
 AVI  HA   CA   C    106.17  3.000
 AVI  CB   CA   C    109.39  3.000
 AVI  HA   CA   N    105.44  3.000
 AVI  CB   CA   N    111.74  3.000
 AVI  C    CA   N    117.70  3.000
 AVI  O    C    OXT  126.05  3.000
 AVI  OXT  C    CA   115.28  3.000
 AVI  O    C    CA   118.67  3.000
 AVI  HB2  CB   HB1  105.94  3.000
 AVI  HB2  CB   CG   109.81  3.000
 AVI  HB1  CB   CG   109.36  3.000
 AVI  HB2  CB   CA   107.23  3.000
 AVI  HB1  CB   CA   110.91  3.000
 AVI  CG   CB   CA   113.31  3.000
 AVI  CD2  CG   ND1  109.49  3.000
 AVI  ND1  CG   CB   121.96  3.000
 AVI  CD2  CG   CB   128.54  3.000
 AVI  CE1  ND1  CG   105.94  3.000
 AVI  HE1  CE1  NE2  122.38  3.000
 AVI  HE1  CE1  ND1  126.12  3.000
 AVI  NE2  CE1  ND1  111.50  3.000
 AVI  HKL  NE2  CD2  126.42  3.000
 AVI  HKL  NE2  CE1  126.21  3.000
 AVI  CD2  NE2  CE1  107.37  3.000
 AVI  HD2  CD2  NE2  122.46  3.000
 AVI  HD2  CD2  CG   131.84  3.000
 AVI  NE2  CD2  CG   105.70  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
 AVI  CONST_01  CE1  NE2  CD2  CG     0.00   0.0  0
 AVI  CONST_02  NE2  CE1  ND1  CG     0.00   0.0  0
 AVI  CONST_03  CD2  NE2  CE1  ND1    0.00   0.0  0
 AVI  CONST_04  NE2  CD2  CG   ND1    0.00   0.0  0
 AVI  CONST_05  CD2  CG   ND1  CE1    0.00   0.0  0
 AVI  CONST_06  NE2  CD2  CG   CB   180.00   0.0  0
 AVI  CONST_07  CE1  ND1  CG   CB   180.00   0.0  0
 AVI  CONST_08  HKL  NE2  CD2  CG   180.00   0.0  0
 AVI  CONST_09  HE1  CE1  ND1  CG   180.00   0.0  0
 AVI  CONST_10  HD2  CD2  CG   ND1  180.00   0.0  0
 AVI  Var_01    CD2  CG   CB   CA   114.84  30.0  1
 AVI  Var_02    HE4  CAM  N    CAL   63.20  30.0  3
 AVI  Var_03    HE2  CAL  N    CAM   55.29  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
 AVI  chir_01  CA  C  N  CB  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
 AVI  plan-1  CB   0.020
 AVI  plan-1  CG   0.020
 AVI  plan-1  ND1  0.020
 AVI  plan-1  CE1  0.020
 AVI  plan-1  NE2  0.020
 AVI  plan-1  CD2  0.020
 AVI  plan-1  HE1  0.020
 AVI  plan-1  HKL  0.020
 AVI  plan-1  HD2  0.020
 AVI  plan-2  CA   0.020
 AVI  plan-2  C    0.020
 AVI  plan-2  OXT  0.020
 AVI  plan-2  O    0.020

