# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 16:25:41 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: N-[2-(1H-imidazol-4-yl)ethyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)NCCc1c[nH]cn1
#
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
 AHN  AHN  N-[2-(1H-imidazol-4-yl)ethyl]acetamide  ligand  22  11  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_AHN
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
 AHN  C    C  C     0   0.515   3.0701   0.2435   0.0611
 AHN  O    O  O     0  -0.511   2.9838   1.4614   0.1600
 AHN  CT   C  CH3   0  -0.777   4.3810  -0.4725   0.2789
 AHN  N    N  NH1   0  -0.628   2.0304  -0.5505  -0.2446
 AHN  CA   C  CH2   0  -0.264   0.6794  -0.0954  -0.4765
 AHN  CB   C  CH2   0  -0.530  -0.3200  -0.7862   0.4519
 AHN  CG   C  CR5   0   0.141  -1.7073  -0.2840   0.2380
 AHN  CD2  C  CR15  0  -0.132  -2.7880  -0.9574  -0.2604
 AHN  ND1  N  N     0  -0.462  -2.0580   1.0115   0.5120
 AHN  CE1  C  CR15  0   0.085  -3.3228   1.1142   0.1902
 AHN  NE2  N  NR15  0  -0.562  -3.8079  -0.0499  -0.2789
 AHN  HT1  H  HCH3  0   0.264   4.7434  -0.2625   1.2854
 AHN  HT2  H  HCH3  0   0.246   4.3189  -1.5519   0.1536
 AHN  HT3  H  HCH3  0   0.264   5.1241  -0.0861  -0.4187
 AHN  HN   H  HNH1  0   0.398   2.1919  -1.5431  -0.3005
 AHN  HA1  H  HCH2  0   0.248   0.6462   0.9811  -0.3214
 AHN  HA2  H  HCH2  0   0.240   0.4019  -0.2816  -1.5177
 AHN  HB1  H  HCH2  0   0.244  -0.2946  -1.8657   0.2833
 AHN  HB2  H  HCH2  0   0.243  -0.0131  -0.6191   1.4884
 AHN  HD2  H  HCR5  0   0.282  -2.9146  -1.9773  -0.5826
 AHN  HE1  H  HCR5  0   0.275  -3.9278   2.0046   0.2670
 AHN  HE2  H  HNR5  0   0.419  -4.7488  -0.2175  -0.5972

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
 AHN  C    O    double    1.225  0.020  1.225
 AHN  C    CT   single    1.509  0.020  1.509
 AHN  C    N    single    1.344  0.020  1.344
 AHN  CT   HT1  single    0.970  0.020  1.090
 AHN  CT   HT2  single    0.970  0.020  1.090
 AHN  CT   HT3  single    0.970  0.020  1.090
 AHN  N    CA   single    1.444  0.020  1.444
 AHN  N    HN   single    0.860  0.020  1.020
 AHN  CA   CB   single    1.529  0.020  1.529
 AHN  CA   HA1  single    0.970  0.020  1.090
 AHN  CA   HA2  single    0.970  0.020  1.090
 AHN  CB   CG   single    1.491  0.020  1.491
 AHN  CB   HB1  single    0.970  0.020  1.090
 AHN  CB   HB2  single    0.970  0.020  1.090
 AHN  CG   CD2  aromatic  1.368  0.020  1.368
 AHN  CG   ND1  aromatic  1.370  0.020  1.370
 AHN  CD2  NE2  aromatic  1.365  0.020  1.365
 AHN  CD2  HD2  single    0.930  0.020  1.080
 AHN  ND1  CE1  aromatic  1.309  0.020  1.309
 AHN  CE1  NE2  aromatic  1.346  0.020  1.346
 AHN  CE1  HE1  single    0.930  0.020  1.080
 AHN  NE2  HE2  single    0.860  0.020  1.020

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
 AHN  N    C    CT   115.12  3.000
 AHN  N    C    O    123.47  3.000
 AHN  CT   C    O    121.41  3.000
 AHN  HT3  CT   HT2  108.47  3.000
 AHN  HT3  CT   HT1  107.22  3.000
 AHN  HT2  CT   HT1  108.43  3.000
 AHN  HT3  CT   C    109.36  3.000
 AHN  HT2  CT   C    113.85  3.000
 AHN  HT1  CT   C    109.30  3.000
 AHN  HN   N    CA   116.85  3.000
 AHN  HN   N    C    118.10  3.000
 AHN  CA   N    C    125.04  3.000
 AHN  HA2  CA   HA1  107.24  3.000
 AHN  HA2  CA   CB   109.59  3.000
 AHN  HA1  CA   CB   109.91  3.000
 AHN  HA2  CA   N    109.66  3.000
 AHN  HA1  CA   N    108.51  3.000
 AHN  CB   CA   N    111.81  3.000
 AHN  HB2  CB   HB1  106.89  3.000
 AHN  HB2  CB   CG   110.22  3.000
 AHN  HB1  CB   CG   109.41  3.000
 AHN  HB2  CB   CA   108.84  3.000
 AHN  HB1  CB   CA   109.71  3.000
 AHN  CG   CB   CA   111.65  3.000
 AHN  ND1  CG   CD2  109.65  3.000
 AHN  ND1  CG   CB   121.88  3.000
 AHN  CD2  CG   CB   128.45  3.000
 AHN  HD2  CD2  NE2  122.52  3.000
 AHN  HD2  CD2  CG   131.93  3.000
 AHN  NE2  CD2  CG   105.54  3.000
 AHN  CE1  ND1  CG   105.81  3.000
 AHN  HE1  CE1  NE2  122.45  3.000
 AHN  HE1  CE1  ND1  126.07  3.000
 AHN  NE2  CE1  ND1  111.48  3.000
 AHN  HE2  NE2  CE1  126.22  3.000
 AHN  HE2  NE2  CD2  126.26  3.000
 AHN  CE1  NE2  CD2  107.52  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
 AHN  CONST_01  CE1  NE2  CD2  CG      0.00   0.0  0
 AHN  CONST_02  NE2  CE1  ND1  CG      0.00   0.0  0
 AHN  CONST_03  CE1  ND1  CG   CD2     0.00   0.0  0
 AHN  CONST_04  ND1  CE1  NE2  CD2     0.00   0.0  0
 AHN  CONST_05  NE2  CD2  CG   ND1     0.00   0.0  0
 AHN  CONST_06  NE2  CD2  CG   CB    180.00   0.0  0
 AHN  CONST_07  CE1  ND1  CG   CB    180.00   0.0  0
 AHN  CONST_08  HE2  NE2  CD2  CG    180.00   0.0  0
 AHN  CONST_09  HE1  CE1  ND1  CG    180.00   0.0  0
 AHN  CONST_10  HD2  CD2  CG   ND1   180.00   0.0  0
 AHN  CONST_11  CA   N    C    O       0.00   0.0  0
 AHN  CONST_12  CA   N    C    CT    180.00   0.0  0
 AHN  CONST_13  HN   N    C    O     180.00   0.0  0
 AHN  Var_01    CD2  CG   CB   CA    113.34  30.0  2
 AHN  Var_02    CG   CB   CA   N     178.28  30.0  3
 AHN  Var_03    CB   CA   N    C    -123.67  30.0  3
 AHN  Var_04    HT1  CT   C    O      59.00  30.0  3

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
 AHN  plan-1  CB   0.020
 AHN  plan-1  CG   0.020
 AHN  plan-1  CD2  0.020
 AHN  plan-1  ND1  0.020
 AHN  plan-1  CE1  0.020
 AHN  plan-1  NE2  0.020
 AHN  plan-1  HD2  0.020
 AHN  plan-1  HE1  0.020
 AHN  plan-1  HE2  0.020
 AHN  plan-2  C    0.020
 AHN  plan-2  O    0.020
 AHN  plan-2  CT   0.020
 AHN  plan-2  N    0.020
 AHN  plan-2  CA   0.020
 AHN  plan-2  HN   0.020

