# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 11:05:53 2022
#   Inital geometry file: a 58 line input string
#   Ligand name: 2-amino-L-histidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1[nH]c(N)nc1)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
 B3U  B3U  '2-amino-L-histidine      '  L-peptide  21  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_B3U
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
 B3U  N     N  NH2    0  -0.791   4.9111  25.0116  31.1337
 B3U  CA    C  CH1    0  -0.236   4.9372  25.6063  29.8051
 B3U  CB    C  CH2    0  -0.494   4.3965  24.6193  28.7709
 B3U  CG    C  CR5    0   0.291   2.9526  24.2779  28.9356
 B3U  CD2   C  CR15   0  -0.270   1.9191  24.8259  29.6329
 B3U  NE2   N  N      0  -0.495   0.7455  24.1362  29.4098
 B3U  CE1   C  CR5    0   0.569   1.0666  23.1749  28.5851
 B3U  ND1   N  NR15   0  -0.667   2.3809  23.2095  28.2694
 B3U  NT    N  NH2    0  -0.847   0.2255  22.1831  28.1313
 B3U  C     C  C      0   0.392   4.2849  27.0106  29.6604
 B3U  OXT   O  OC    -1  -0.605   3.8420  27.5503  30.6939
 B3U  O     O  O      0  -0.606   4.2952  27.4934  28.5099
 B3U  H     H  HNH2   0   0.330   5.1779  25.7233  31.8026
 B3U  H2    H  HNH2   0   0.329   3.9528  24.7865  31.3744
 B3U  HA    H  HCH1   0   0.224   5.9934  25.7499  29.5430
 B3U  HB    H  HCH2   0   0.241   4.5676  25.0329  27.7744
 B3U  HBA   H  HCH2   0   0.233   4.9874  23.6989  28.8221
 B3U  HD2   H  HCR5   0   0.236   1.9486  25.6886  30.2809
 B3U  HND1  H  HNR5   0   0.406   2.8649  22.5639  27.6649
 B3U  HNT   H  HNH2   0   0.379  -0.7468  22.4278  28.2403
 B3U  HNTA  H  HNH2   0   0.382   0.4090  21.8740  27.1880

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
 B3U  N    CA    single    1.458  0.019  1.458
 B3U  N    H     single    0.860  0.020  0.860
 B3U  N    H2    single    0.890  0.020  1.040
 B3U  CA   CB    single    1.530  0.020  1.530
 B3U  CA   C     single    1.525  0.021  1.525
 B3U  CA   HA    single    0.970  0.020  0.970
 B3U  CB   CG    single    1.493  0.020  1.493
 B3U  CB   HB    single    0.970  0.020  1.090
 B3U  CB   HBA   single    0.970  0.020  1.090
 B3U  CG   CD2   aromatic  1.362  0.020  1.362
 B3U  CG   ND1   aromatic  1.383  0.020  1.383
 B3U  CD2  NE2   aromatic  1.379  0.020  1.379
 B3U  CD2  HD2   single    0.930  0.020  1.080
 B3U  NE2  CE1   aromatic  1.307  0.020  1.307
 B3U  CE1  ND1   aromatic  1.352  0.020  1.352
 B3U  CE1  NT    single    1.377  0.020  1.377
 B3U  ND1  HND1  single    0.860  0.020  1.020
 B3U  NT   HNT   single    0.890  0.020  1.040
 B3U  NT   HNTA  single    0.890  0.020  1.040
 B3U  C    OXT   deloc     1.247  0.020  1.247
 B3U  C    O     deloc     1.231  0.020  1.231

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
 B3U  H2    N    H    104.38  3.000
 B3U  H2    N    CA   108.93  3.000
 B3U  H     N    CA   114.00  3.000
 B3U  HA    CA   C    109.00  3.000
 B3U  HA    CA   CB   109.00  3.000
 B3U  C     CA   CB   110.10  1.900
 B3U  HA    CA   N    110.00  3.000
 B3U  C     CA   N    111.00  2.800
 B3U  CB    CA   N    110.50  1.700
 B3U  HBA   CB   HB   106.05  3.000
 B3U  HBA   CB   CG   108.94  3.000
 B3U  HB    CB   CG   109.80  3.000
 B3U  HBA   CB   CA   108.68  3.000
 B3U  HB    CB   CA   108.50  3.000
 B3U  CG    CB   CA   114.53  3.000
 B3U  ND1   CG   CD2  104.11  3.000
 B3U  ND1   CG   CB   121.56  3.000
 B3U  CD2   CG   CB   134.30  3.000
 B3U  HD2   CD2  NE2  121.33  3.000
 B3U  HD2   CD2  CG   127.47  3.000
 B3U  NE2   CD2  CG   111.20  3.000
 B3U  CE1   NE2  CD2  105.13  3.000
 B3U  NT    CE1  ND1  122.35  3.000
 B3U  NT    CE1  NE2  125.99  3.000
 B3U  ND1   CE1  NE2  111.55  3.000
 B3U  HND1  ND1  CE1  126.17  3.000
 B3U  HND1  ND1  CG   125.82  3.000
 B3U  CE1   ND1  CG   108.01  3.000
 B3U  HNTA  NT   HNT  110.52  3.000
 B3U  HNTA  NT   CE1  114.67  3.000
 B3U  HNT   NT   CE1  112.24  3.000
 B3U  O     C    OXT  126.84  3.000
 B3U  O     C    CA   120.80  1.700
 B3U  OXT   C    CA   117.56  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
 B3U  CONST_01  CE1   NE2  CD2  CG     0.00   0.0  0
 B3U  CONST_02  NE2   CE1  ND1  CG     0.00   0.0  0
 B3U  CONST_03  CE1   ND1  CG   CD2    0.00   0.0  0
 B3U  CONST_04  ND1   CE1  NE2  CD2    0.00   0.0  0
 B3U  CONST_05  ND1   CG   CD2  NE2    0.00   0.0  0
 B3U  CONST_06  NE2   CD2  CG   CB   180.00   0.0  0
 B3U  CONST_07  CE1   ND1  CG   CB   180.00   0.0  0
 B3U  CONST_08  NT    CE1  ND1  CG   180.00   0.0  0
 B3U  CONST_09  NT    CE1  NE2  CD2  180.00   0.0  0
 B3U  CONST_10  HND1  ND1  CG   CD2  180.00   0.0  0
 B3U  CONST_11  HD2   CD2  NE2  CE1  180.00   0.0  0
 B3U  Var_01    CD2   CG   CB   CA    15.33  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
 B3U  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
 B3U  plan-1  CB    0.020
 B3U  plan-1  CG    0.020
 B3U  plan-1  CD2   0.020
 B3U  plan-1  NE2   0.020
 B3U  plan-1  CE1   0.020
 B3U  plan-1  ND1   0.020
 B3U  plan-1  NT    0.020
 B3U  plan-1  HD2   0.020
 B3U  plan-1  HND1  0.020
 B3U  plan-2  CE1   0.020
 B3U  plan-2  NT    0.020
 B3U  plan-2  HNT   0.020
 B3U  plan-2  HNTA  0.020
 B3U  plan-3  CA    0.020
 B3U  plan-3  C     0.020
 B3U  plan-3  OXT   0.020
 B3U  plan-3  O     0.020

