# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 10:34:43 2022
#   Inital geometry file: a 55 line input string
#   Ligand name: (3R)-3-hydroxy-N-methyl-D-asparagine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)[C@H](O)[C@@H](N)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
 HTN  HTN  (3R)-3-hydroxy-N-methyl-D-asparagine  D-peptide  20  11  .  2016-04-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HTN
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
 HTN  O     O  O      0  -0.605  -4.8279  -3.7750  -1.4750
 HTN  C     C  C      0   0.403  -3.6012  -3.7262  -1.2584
 HTN  CE    C  CH3    0  -0.511  -1.7230  -7.1316  -5.1370
 HTN  N     N  NH2    0  -0.819  -2.8945  -1.7842  -2.5430
 HTN  CA    C  CH1    0  -0.192  -2.7041  -3.2302  -2.4241
 HTN  CB    C  CH1    0  -0.055  -3.0817  -3.8643  -3.7657
 HTN  OG    O  OH1    0  -0.678  -2.4766  -3.1989  -4.8574
 HTN  CG    C  C      0   0.510  -2.6853  -5.3345  -3.8045
 HTN  OD1   O  O      0  -0.496  -2.8848  -6.0716  -2.8462
 HTN  ND2   N  NH1    0  -0.624  -2.1342  -5.7628  -4.9447
 HTN  OXT   O  OC    -1  -0.610  -3.0172  -3.9680  -0.1846
 HTN  HE1   H  HCH3   0   0.246  -1.3158  -7.2322  -6.1392
 HTN  HE2   H  HCH3   0   0.234  -0.9520  -7.4269  -4.4239
 HTN  HE3   H  HCH3   0   0.234  -2.5601  -7.8234  -5.0364
 HTN  H     H  HNH2   0   0.342  -2.7606  -1.3563  -1.6347
 HTN  H2    H  HNH2   0   0.337  -2.1625  -1.3973  -3.1257
 HTN  HA    H  HCH1   0   0.185  -1.6601  -3.4894  -2.1927
 HTN  HB3   H  HCH1   0   0.238  -4.1755  -3.8297  -3.8512
 HTN  HOG   H  HOH1   0   0.459  -3.0450  -2.4704  -5.1219
 HTN  HD22  H  HNH1   0   0.402  -1.9905  -5.0954  -5.6836

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
 HTN  O    C     deloc   1.231  0.020  1.231
 HTN  C    CA    single  1.525  0.021  1.525
 HTN  C    OXT   deloc   1.246  0.020  1.246
 HTN  CE   ND2   single  1.442  0.020  1.442
 HTN  N    CA    single  1.458  0.019  1.458
 HTN  CA   CB    single  1.521  0.033  1.521
 HTN  CB   OG    single  1.414  0.020  1.414
 HTN  CB   CG    single  1.523  0.020  1.523
 HTN  CG   OD1   double  1.225  0.020  1.225
 HTN  CG   ND2   single  1.337  0.020  1.337
 HTN  CE   HE1   single  0.970  0.020  1.090
 HTN  CE   HE2   single  0.970  0.020  1.090
 HTN  CE   HE3   single  0.970  0.020  1.090
 HTN  N    H     single  0.860  0.020  0.860
 HTN  N    H2    single  0.890  0.020  1.040
 HTN  CA   HA    single  0.970  0.020  0.970
 HTN  CB   HB3   single  0.970  0.020  1.090
 HTN  OG   HOG   single  0.850  0.020  0.980
 HTN  ND2  HD22  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
 HTN  OXT   C    CA   120.80  1.700
 HTN  OXT   C    O    127.10  3.000
 HTN  CA    C    O    120.80  1.700
 HTN  HE3   CE   HE2  108.09  3.000
 HTN  HE3   CE   HE1  108.31  3.000
 HTN  HE2   CE   HE1  108.24  3.000
 HTN  HE3   CE   ND2  111.77  3.000
 HTN  HE2   CE   ND2  111.79  3.000
 HTN  HE1   CE   ND2  108.53  3.000
 HTN  H2    N    H    105.01  3.000
 HTN  H2    N    CA   109.29  3.000
 HTN  H     N    CA   114.00  3.000
 HTN  HA    CA   CB   109.00  3.000
 HTN  HA    CA   N    110.00  3.000
 HTN  CB    CA   N    110.40  1.500
 HTN  HA    CA   C    110.00  3.000
 HTN  CB    CA   C    110.50  1.500
 HTN  N     CA   C    111.00  2.800
 HTN  HB3   CB   CG   106.72  3.000
 HTN  HB3   CB   OG   110.57  3.000
 HTN  CG    CB   OG   108.85  3.000
 HTN  HB3   CB   CA   107.51  3.000
 HTN  CG    CB   CA   110.97  3.000
 HTN  OG    CB   CA   112.09  3.000
 HTN  HOG   OG   CB   108.42  3.000
 HTN  ND2   CG   OD1  122.78  3.000
 HTN  ND2   CG   CB   115.99  3.000
 HTN  OD1   CG   CB   121.22  3.000
 HTN  HD22  ND2  CG   118.21  3.000
 HTN  HD22  ND2  CE   119.41  3.000
 HTN  CG    ND2  CE   122.37  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
 HTN  CONST_01  CB    CG   ND2  CE  180.00   0.0  0
 HTN  CONST_02  OD1   CG   ND2  CE    0.00   0.0  0
 HTN  CONST_03  HD22  ND2  CG   CB    0.00   0.0  0
 HTN  Var_01    HE1   CE   ND2  CG  179.52  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
 HTN  chir_01  CA  C   N   CB  positiv
 HTN  chir_02  CB  OG  CA  CG  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
 HTN  plan-1  CE    0.020
 HTN  plan-1  CB    0.020
 HTN  plan-1  CG    0.020
 HTN  plan-1  OD1   0.020
 HTN  plan-1  ND2   0.020
 HTN  plan-1  HD22  0.020
 HTN  plan-2  O     0.020
 HTN  plan-2  C     0.020
 HTN  plan-2  CA    0.020
 HTN  plan-2  OXT   0.020

