# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 05:23:27 2022
#   Inital geometry file: a 56 line input string
#   Ligand name: L-histidinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1[nH]cnc1)C(N)=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
 HIA  HIA  'L-histidinamide          '  L-peptide  21  11  .  2019-03-22  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HIA
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
 HIA  N     N  NH2   0  -0.814  23.8887  19.8511   8.4721
 HIA  CA    C  CH1   0  -0.172  23.7310  18.4103   8.5176
 HIA  CB    C  CH2   0  -0.524  23.2908  17.9597   9.9226
 HIA  CG    C  CR5   0   0.283  24.2949  18.2547  10.9812
 HIA  ND1   N  NR15  0  -0.606  24.3013  19.4017  11.7284
 HIA  CD2   C  CR15  0  -0.255  25.3832  17.5533  11.4258
 HIA  CE1   C  CR15  0   0.079  25.3558  19.3475  12.5676
 HIA  NE2   N  N     0  -0.437  26.0350  18.2411  12.4104
 HIA  C     C  C     0   0.485  22.6663  17.9354   7.5307
 HIA  O     O  O     0  -0.490  22.6338  16.7716   7.1564
 HIA  NXT   N  NH2   0  -0.790  21.7788  18.8661   7.1667
 HIA  H     H  HNH2  0   0.359  24.3414  20.1211   7.6072
 HIA  H2    H  HNH2  0   0.363  24.5105  20.1579   9.2098
 HIA  HA    H  HCH1  0   0.245  24.6480  17.8616   8.2656
 HIA  HB2   H  HCH2  0   0.272  23.1139  16.8839   9.9003
 HIA  HB3   H  HCH2  0   0.262  22.3374  18.4368  10.1662
 HIA  HD1   H  HNR5  0   0.416  23.6235  20.1472  11.6751
 HIA  HD2   H  HCR5  0   0.249  25.7200  16.5859  11.0835
 HIA  HE1   H  HCR5  0   0.274  25.5754  20.1363  13.2706
 HIA  HXT1  H  HNH2  0   0.397  21.0172  18.6435   6.5472
 HIA  HXT2  H  HNH2  0   0.403  21.8740  19.8076   7.5113

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
 HIA  N    CA    single    1.458  0.019  1.458
 HIA  N    H     single    0.860  0.020  0.860
 HIA  N    H2    single    0.890  0.020  1.040
 HIA  CA   CB    single    1.530  0.020  1.530
 HIA  CA   C     single    1.525  0.021  1.525
 HIA  CA   HA    single    0.970  0.020  0.970
 HIA  CB   CG    single    1.489  0.020  1.489
 HIA  CB   HB2   single    0.970  0.020  1.090
 HIA  CB   HB3   single    0.970  0.020  1.090
 HIA  CG   ND1   aromatic  1.369  0.020  1.369
 HIA  CG   CD2   aromatic  1.369  0.020  1.369
 HIA  ND1  CE1   aromatic  1.349  0.020  1.349
 HIA  ND1  HD1   single    0.860  0.020  1.020
 HIA  CD2  NE2   aromatic  1.367  0.020  1.367
 HIA  CD2  HD2   single    0.930  0.020  1.080
 HIA  CE1  NE2   aromatic  1.308  0.020  1.308
 HIA  CE1  HE1   single    0.930  0.020  1.080
 HIA  C    O     double    1.231  0.020  1.231
 HIA  C    NXT   single    1.337  0.020  1.337
 HIA  NXT  HXT1  single    0.860  0.020  1.020
 HIA  NXT  HXT2  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
 HIA  H2    N    H     105.48  3.000
 HIA  H2    N    CA    110.18  3.000
 HIA  H     N    CA    114.00  3.000
 HIA  HA    CA   C     109.00  3.000
 HIA  HA    CA   CB    109.00  3.000
 HIA  C     CA   CB    110.10  1.900
 HIA  HA    CA   N     110.00  3.000
 HIA  C     CA   N     111.00  2.800
 HIA  CB    CA   N     110.50  1.700
 HIA  HB3   CB   HB2   107.07  3.000
 HIA  HB3   CB   CG    110.07  3.000
 HIA  HB2   CB   CG    108.64  3.000
 HIA  HB3   CB   CA    108.95  3.000
 HIA  HB2   CB   CA    108.45  3.000
 HIA  CG    CB   CA    113.46  3.000
 HIA  CD2   CG   ND1   104.38  3.000
 HIA  CD2   CG   CB    131.73  3.000
 HIA  ND1   CG   CB    123.88  3.000
 HIA  HD1   ND1  CE1   126.00  3.000
 HIA  HD1   ND1  CG    125.95  3.000
 HIA  CE1   ND1  CG    108.03  3.000
 HIA  HD2   CD2  NE2   122.04  3.000
 HIA  HD2   CD2  CG    127.15  3.000
 HIA  NE2   CD2  CG    110.81  3.000
 HIA  HE1   CE1  NE2   126.23  3.000
 HIA  HE1   CE1  ND1   122.35  3.000
 HIA  NE2   CE1  ND1   111.43  3.000
 HIA  CE1   NE2  CD2   105.35  3.000
 HIA  NXT   C    O     124.17  3.000
 HIA  NXT   C    CA    114.98  3.000
 HIA  O     C    CA    120.80  1.700
 HIA  HXT2  NXT  HXT1  119.26  3.000
 HIA  HXT2  NXT  C     119.67  3.000
 HIA  HXT1  NXT  C     121.07  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
 HIA  CONST_01  NE2   CE1  ND1  CG     0.00   0.0  0
 HIA  CONST_02  CE1   NE2  CD2  CG     0.00   0.0  0
 HIA  CONST_03  NE2   CD2  CG   ND1    0.00   0.0  0
 HIA  CONST_04  CD2   NE2  CE1  ND1    0.00   0.0  0
 HIA  CONST_05  CE1   ND1  CG   CD2    0.00   0.0  0
 HIA  CONST_06  CE1   ND1  CG   CB   180.00   0.0  0
 HIA  CONST_07  NE2   CD2  CG   CB   180.00   0.0  0
 HIA  CONST_08  HE1   CE1  ND1  CG   180.00   0.0  0
 HIA  CONST_09  HD2   CD2  CG   ND1  180.00   0.0  0
 HIA  CONST_10  HD1   ND1  CG   CD2  180.00   0.0  0
 HIA  CONST_11  HXT1  NXT  C    CA   180.00   0.0  0
 HIA  CONST_12  HXT2  NXT  C    CA     0.00   0.0  0
 HIA  Var_01    ND1   CG   CB   CA    92.23  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
 HIA  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
 HIA  plan-1  CB    0.020
 HIA  plan-1  CG    0.020
 HIA  plan-1  ND1   0.020
 HIA  plan-1  CD2   0.020
 HIA  plan-1  CE1   0.020
 HIA  plan-1  NE2   0.020
 HIA  plan-1  HD1   0.020
 HIA  plan-1  HD2   0.020
 HIA  plan-1  HE1   0.020
 HIA  plan-2  CA    0.020
 HIA  plan-2  C     0.020
 HIA  plan-2  O     0.020
 HIA  plan-2  NXT   0.020
 HIA  plan-2  HXT1  0.020
 HIA  plan-2  HXT2  0.020

