# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 17:13:44 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: 4-amino-L-allothreonine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[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
 EUP  EUP  '4-amino-L-allothreonine  '  L-peptide  18  9  .  2022-03-29  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_EUP
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
 EUP  NAD  N  NH2    0  -0.788   0.4658   1.9487   0.3319
 EUP  CAE  C  CH1    0  -0.284   0.3631   0.5151   0.5128
 EUP  CAN  C  CH1    0   0.053  -0.8529  -0.1479  -0.1823
 EUP  OAO  O  OH1    0  -0.721  -0.9035  -1.5270   0.1015
 EUP  CAP  C  CH2    0  -0.287  -2.1739   0.4612   0.2614
 EUP  NAQ  N  NH2    0  -0.803  -3.2899  -0.1822  -0.4137
 EUP  CAF  C  C      0   0.451   1.6697  -0.1884   0.0748
 EUP  O    O  O      0  -0.565   2.6275   0.4959  -0.2976
 EUP  H16  H  HNH2   0   0.332   0.6096   2.1688  -0.6455
 EUP  H17  H  HCH1   0   0.226   0.2477   0.3250   1.5900
 EUP  H18  H  HCH1   0   0.165  -0.7533   0.0253  -1.2701
 EUP  H19  H  HOH1   0   0.436   0.0511  -1.7856   0.1527
 EUP  H20  H  HCH2   0   0.184  -2.2287   0.4090   1.3611
 EUP  H21  H  HCH2   0   0.204  -2.1936   1.5202  -0.0036
 EUP  H22  H  HNH2   0   0.338  -3.3440  -1.1493  -0.1212
 EUP  H23  H  HNH2   0   0.344  -4.1554   0.2458  -0.1118
 EUP  H2   H  HNH2   0   0.341  -0.3934   2.4044   0.6091
 EUP  OXT  O  OC    -1  -0.626   1.6489  -1.4517   0.1327

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
 EUP  NAD  CAE  single  1.449  0.020  1.449
 EUP  CAE  CAF  single  1.547  0.020  1.547
 EUP  CAE  CAN  single  1.550  0.020  1.550
 EUP  CAN  OAO  single  1.409  0.020  1.409
 EUP  CAN  CAP  single  1.521  0.020  1.521
 EUP  CAP  NAQ  single  1.454  0.020  1.454
 EUP  CAF  O    deloc   1.235  0.020  1.235
 EUP  NAD  H16  single  0.890  0.020  1.040
 EUP  CAE  H17  single  0.970  0.020  1.090
 EUP  CAN  H18  single  0.970  0.020  1.090
 EUP  OAO  H19  single  0.850  0.020  0.980
 EUP  CAP  H20  single  0.970  0.020  1.090
 EUP  CAP  H21  single  0.970  0.020  1.090
 EUP  NAQ  H22  single  0.890  0.020  1.040
 EUP  NAQ  H23  single  0.890  0.020  1.040
 EUP  NAD  H2   single  0.890  0.020  1.040
 EUP  CAF  OXT  deloc   1.265  0.020  1.265

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
 EUP  H2   NAD  H16  106.71  3.000
 EUP  H2   NAD  CAE  110.58  3.000
 EUP  H16  NAD  CAE  110.24  3.000
 EUP  H17  CAE  CAF  106.70  3.000
 EUP  H17  CAE  CAN  106.44  3.000
 EUP  CAF  CAE  CAN  109.94  3.000
 EUP  H17  CAE  NAD  107.50  3.000
 EUP  CAN  CAE  NAD  115.02  3.000
 EUP  CAF  CAE  NAD  110.78  3.000
 EUP  H18  CAN  CAP  107.60  3.000
 EUP  H18  CAN  OAO  110.77  3.000
 EUP  CAP  CAN  OAO  107.58  3.000
 EUP  H18  CAN  CAE  107.67  3.000
 EUP  CAP  CAN  CAE  112.29  3.000
 EUP  OAO  CAN  CAE  110.89  3.000
 EUP  H19  OAO  CAN  103.38  3.000
 EUP  H21  CAP  H20  106.69  3.000
 EUP  H21  CAP  NAQ  107.61  3.000
 EUP  H20  CAP  NAQ  113.83  3.000
 EUP  H21  CAP  CAN  109.48  3.000
 EUP  H20  CAP  CAN  108.38  3.000
 EUP  NAQ  CAP  CAN  110.73  3.000
 EUP  H23  NAQ  H22  105.81  3.000
 EUP  H23  NAQ  CAP  109.32  3.000
 EUP  H22  NAQ  CAP  109.25  3.000
 EUP  OXT  CAF  O    125.46  3.000
 EUP  OXT  CAF  CAE  115.30  3.000
 EUP  O    CAF  CAE  119.24  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
 EUP  Var_01  H22  NAQ  CAP  CAN  65.32  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
 EUP  chir_01  CAE  NAD  CAF  CAN  positiv
 EUP  chir_02  CAN  OAO  CAE  CAP  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
 EUP  plan-1  CAE  0.020
 EUP  plan-1  CAF  0.020
 EUP  plan-1  O    0.020
 EUP  plan-1  OXT  0.020

