# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 03:25:15 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  19  9  .  2022-03-29  2022-11-17
;
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  -0.789   0.5618   1.9482   0.3076
 EUP  CAE  C  CH1   0  -0.244   0.4164   0.5130   0.4535
 EUP  CAN  C  CH1   0   0.020  -0.7950  -0.1073  -0.2689
 EUP  OAO  O  OH1   0  -0.663  -0.7048  -1.5179  -0.2676
 EUP  CAP  C  CH2   0  -0.302  -2.1126   0.3775   0.3162
 EUP  NAQ  N  NH2   0  -0.798  -3.2346  -0.1479  -0.4408
 EUP  CAF  C  C     0   0.560   1.6691  -0.1425  -0.0974
 EUP  O    O  O     0  -0.450   2.1076   0.0961  -1.1950
 EUP  H16  H  HNH2  0   0.350   0.4623   2.2206  -0.6630
 EUP  H17  H  HCH1  0   0.265   0.3379   0.2936   1.5227
 EUP  H18  H  HCH1  0   0.232  -0.7541   0.1876  -1.3228
 EUP  H19  H  HOH1  0   0.447  -0.7879  -1.8330   0.6398
 EUP  H20  H  HCH2  0   0.199  -2.1364   0.1272   1.3896
 EUP  H21  H  HCH2  0   0.224  -2.1450   1.4675   0.2553
 EUP  H22  H  HNH2  0   0.341  -3.3077  -1.1460  -0.2929
 EUP  H23  H  HNH2  0   0.351  -4.0939   0.2482  -0.0837
 EUP  H2   H  HNH2  0   0.363  -0.1671   2.4246   0.8204
 EUP  OXT  O  OH1   0  -0.585   2.2300  -0.9967   0.7450
 EUP  HXT  H  HOH1  0   0.479   3.0155  -1.3959   0.3398

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  1.450  0.020  1.450
 EUP  CAE  CAF  single  1.517  0.020  1.517
 EUP  CAE  CAN  single  1.541  0.020  1.541
 EUP  CAN  OAO  single  1.413  0.020  1.413
 EUP  CAN  CAP  single  1.521  0.020  1.521
 EUP  CAP  NAQ  single  1.452  0.020  1.452
 EUP  CAF  O    double  1.206  0.020  1.206
 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  single  1.324  0.020  1.324
 EUP  OXT  HXT  single  0.850  0.020  0.980

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  106.77  3.000
 EUP  H2   NAD  CAE  110.07  3.000
 EUP  H16  NAD  CAE  110.66  3.000
 EUP  H17  CAE  CAF  109.11  3.000
 EUP  H17  CAE  CAN  108.72  3.000
 EUP  CAF  CAE  CAN  107.76  3.000
 EUP  H17  CAE  NAD  107.69  3.000
 EUP  CAN  CAE  NAD  115.48  3.000
 EUP  CAF  CAE  NAD  107.95  3.000
 EUP  H18  CAN  CAP  108.46  3.000
 EUP  H18  CAN  OAO  105.50  3.000
 EUP  CAP  CAN  OAO  111.90  3.000
 EUP  H18  CAN  CAE  108.26  3.000
 EUP  CAP  CAN  CAE  111.87  3.000
 EUP  OAO  CAN  CAE  110.56  3.000
 EUP  H19  OAO  CAN  108.76  3.000
 EUP  H21  CAP  H20  106.27  3.000
 EUP  H21  CAP  NAQ  108.01  3.000
 EUP  H20  CAP  NAQ  114.14  3.000
 EUP  H21  CAP  CAN  108.80  3.000
 EUP  H20  CAP  CAN  108.72  3.000
 EUP  NAQ  CAP  CAN  110.70  3.000
 EUP  H23  NAQ  H22  105.87  3.000
 EUP  H23  NAQ  CAP  109.31  3.000
 EUP  H22  NAQ  CAP  109.66  3.000
 EUP  OXT  CAF  O    123.55  3.000
 EUP  OXT  CAF  CAE  113.41  3.000
 EUP  O    CAF  CAE  123.04  3.000
 EUP  HXT  OXT  CAF  110.05  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  CONST_01  HXT  OXT  CAF  CAE  180.00   0.0  0
 EUP  Var_01    H22  NAQ  CAP  CAN   69.07  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
 EUP  plan-1  HXT  0.020

