# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 22:26:43 2022
#   Inital geometry file: a 68 line input string
#   Ligand name: O-tert-butyl-L-threonine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](OC(C)(C)C)[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
 ZU0  ZU0  'O-tert-butyl-L-threonine '  L-peptide  28  12  .  2012-08-28  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ZU0
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
 ZU0  N    N  NH2    0  -0.810  18.2008   3.1880  20.9391
 ZU0  CA   C  CH1    0  -0.179  18.0833   2.2948  22.0886
 ZU0  C    C  C      0   0.386  17.1939   1.0856  21.6981
 ZU0  O    O  O      0  -0.606  15.9861   1.3223  21.4933
 ZU0  CB   C  CH1    0   0.070  17.4861   3.0535  23.2738
 ZU0  O3   O  O2     0  -0.518  18.3547   4.1368  23.5797
 ZU0  C4   C  CH3    0  -0.686  17.3401   2.1488  24.4908
 ZU0  OXT  O  OC    -1  -0.605  17.7645  -0.0191  21.6046
 ZU0  C5   C  CT     0   0.205  17.8064   5.4267  23.8372
 ZU0  C6   C  CH3    0  -0.677  16.7604   5.4031  24.9520
 ZU0  C7   C  CH3    0  -0.663  17.1955   6.0362  22.5750
 ZU0  C8   C  CH3    0  -0.658  18.9989   6.2679  24.2808
 ZU0  H    H  HNH2   0   0.337  18.8286   3.9453  21.1785
 ZU0  H2   H  HNH2   0   0.335  18.6487   2.6948  20.1763
 ZU0  HA   H  HCH1   0   0.164  19.0611   1.9023  22.4119
 ZU0  H3   H  HCH1   0   0.196  16.4979   3.4160  22.9705
 ZU0  H4   H  HCH3   0   0.236  16.9714   2.7005  25.3546
 ZU0  H5   H  HCH3   0   0.223  16.6324   1.3431  24.2972
 ZU0  H6   H  HCH3   0   0.215  18.2973   1.6992  24.7632
 ZU0  H7   H  HCH3   0   0.232  16.4244   6.4187  25.1657
 ZU0  H8   H  HCH3   0   0.229  15.8780   4.8234  24.6762
 ZU0  H9   H  HCH3   0   0.228  17.1695   4.9880  25.8745
 ZU0  H10  H  HCH3   0   0.223  16.8491   7.0505  22.7793
 ZU0  H11  H  HCH3   0   0.225  17.9279   6.0896  21.7683
 ZU0  H12  H  HCH3   0   0.227  16.3372   5.4661  22.2168
 ZU0  H13  H  HCH3   0   0.219  18.6859   7.2906  24.4926
 ZU0  H14  H  HCH3   0   0.226  19.4523   5.8625  25.1873
 ZU0  H15  H  HCH3   0   0.226  19.7654   6.3069  23.5044

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
 ZU0  OXT  C    deloc   1.247  0.020  1.247
 ZU0  C    O    deloc   1.231  0.020  1.231
 ZU0  C    CA   single  1.525  0.021  1.525
 ZU0  CA   CB   single  1.540  0.027  1.540
 ZU0  CA   N    single  1.458  0.019  1.458
 ZU0  CA   HA   single  0.970  0.020  0.970
 ZU0  CB   C4   single  1.523  0.020  1.523
 ZU0  CB   O3   single  1.422  0.020  1.422
 ZU0  CB   H3   single  0.970  0.020  1.090
 ZU0  C4   H4   single  0.970  0.020  1.090
 ZU0  C4   H5   single  0.970  0.020  1.090
 ZU0  C4   H6   single  0.970  0.020  1.090
 ZU0  O3   C5   single  1.425  0.020  1.425
 ZU0  C5   C6   single  1.529  0.020  1.529
 ZU0  C5   C7   single  1.529  0.020  1.529
 ZU0  C5   C8   single  1.525  0.020  1.525
 ZU0  C6   H7   single  0.970  0.020  1.090
 ZU0  C6   H8   single  0.970  0.020  1.090
 ZU0  C6   H9   single  0.970  0.020  1.090
 ZU0  C7   H10  single  0.970  0.020  1.090
 ZU0  C7   H11  single  0.970  0.020  1.090
 ZU0  C7   H12  single  0.970  0.020  1.090
 ZU0  C8   H13  single  0.970  0.020  1.090
 ZU0  C8   H14  single  0.970  0.020  1.090
 ZU0  C8   H15  single  0.970  0.020  1.090
 ZU0  N    H    single  0.860  0.020  0.860
 ZU0  N    H2   single  0.890  0.020  1.040

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
 ZU0  H2   N   H    105.55  3.000
 ZU0  H2   N   CA   109.30  3.000
 ZU0  H    N   CA   114.00  3.000
 ZU0  HA   CA  CB   109.00  3.000
 ZU0  HA   CA  C    109.00  3.000
 ZU0  CB   CA  C    109.10  2.200
 ZU0  HA   CA  N    110.00  3.000
 ZU0  CB   CA  N    111.50  1.700
 ZU0  C    CA  N    111.00  2.800
 ZU0  OXT  C   O    126.78  3.000
 ZU0  O    C   CA   120.80  1.700
 ZU0  OXT  C   CA   116.56  3.000
 ZU0  H3   CB  C4   109.34  3.000
 ZU0  H3   CB  O3   111.02  3.000
 ZU0  C4   CB  O3   109.82  3.000
 ZU0  H3   CB  CA   107.57  3.000
 ZU0  O3   CB  CA   107.84  3.000
 ZU0  C4   CB  CA   111.23  3.000
 ZU0  C5   O3  CB   119.57  3.000
 ZU0  H6   C4  H5   108.01  3.000
 ZU0  H6   C4  H4   107.90  3.000
 ZU0  H5   C4  H4   107.19  3.000
 ZU0  H6   C4  CB   111.08  3.000
 ZU0  H5   C4  CB   111.06  3.000
 ZU0  H4   C4  CB   111.42  3.000
 ZU0  C8   C5  C7   109.43  3.000
 ZU0  C8   C5  C6   109.35  3.000
 ZU0  C7   C5  C6   109.56  3.000
 ZU0  C8   C5  O3   104.53  3.000
 ZU0  C7   C5  O3   111.43  3.000
 ZU0  C6   C5  O3   112.40  3.000
 ZU0  H9   C6  H8   108.35  3.000
 ZU0  H9   C6  H7   107.70  3.000
 ZU0  H8   C6  H7   107.15  3.000
 ZU0  H9   C6  C5   111.46  3.000
 ZU0  H8   C6  C5   112.16  3.000
 ZU0  H7   C6  C5   109.83  3.000
 ZU0  H12  C7  H11  108.12  3.000
 ZU0  H12  C7  H10  107.31  3.000
 ZU0  H11  C7  H10  107.83  3.000
 ZU0  H12  C7  C5   112.15  3.000
 ZU0  H11  C7  C5   111.21  3.000
 ZU0  H10  C7  C5   110.04  3.000
 ZU0  H15  C8  H14  108.19  3.000
 ZU0  H15  C8  H13  107.82  3.000
 ZU0  H14  C8  H13  107.83  3.000
 ZU0  H15  C8  C5   111.21  3.000
 ZU0  H14  C8  C5   111.19  3.000
 ZU0  H13  C8  C5   110.45  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
 ZU0  Var_01  C6   C5  O3  CB    55.03  30.0  3
 ZU0  Var_02  H7   C6  C5  O3   175.76  30.0  3
 ZU0  Var_03  H10  C7  C5  O3  -175.85  30.0  3
 ZU0  Var_04  H13  C8  C5  O3   179.25  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
 ZU0  chir_01  CA  C   CB  N   positiv
 ZU0  chir_02  CB  O3  CA  C4  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
 ZU0  plan-1  CA   0.020
 ZU0  plan-1  C    0.020
 ZU0  plan-1  O    0.020
 ZU0  plan-1  OXT  0.020

