# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 22 16:14:48 2016
#
#   Inital geometry file: a 56 line input string
#   Ligand name: N,N-dimethyl-L-threonine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)[C@H](N(C)C)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
2QZ        2QZ 'N,N-dimethyl-L-threonine ' L-peptide 22 10 .
2016-04-22 2016-04-22
;
CIF prepared directly in eLBOW
;
#
data_comp_2QZ
#
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
2QZ         N      N   NT     0    .       0.2227    1.3642   -0.1468
2QZ         CN1    C   CH3    0    .      -0.9318    2.1456   -0.5505
2QZ         CN2    C   CH3    0    .       0.4892    1.4839    1.2726
2QZ         CA     C   CH1    0    .       0.0889   -0.0246   -0.6016
2QZ         C      C   C      0    .      -1.1537   -0.7740   -0.0196
2QZ         O      O   O      0    .      -2.1427   -0.9328   -0.7840
2QZ         CB     C   CH1    0    .       1.3459   -0.8929   -0.3937
2QZ         OG1    O   OH1    0    .       1.6945   -1.1066    0.9643
2QZ         CG2    C   CH3    0    .       2.5709   -0.3079   -1.0756
2QZ         H2     H   HCH3   0    .      -1.9035    1.7350   -0.1608
2QZ         H3     H   HCH3   0    .      -0.8094    3.1999   -0.1889
2QZ         H4     H   HCH3   0    .      -0.9819    2.1547   -1.6708
2QZ         H5     H   HCH3   0    .       1.5326    1.1143    1.4595
2QZ         H6     H   HCH3   0    .       0.4294    2.5617    1.5775
2QZ         H7     H   HCH3   0    .      -0.2206    0.8832    1.9063
2QZ         H8     H   HCH1   0    .      -0.0648    0.0365   -1.7210
2QZ         H9     H   HCH1   0    .       1.1070   -1.8987   -0.8523
2QZ         H10    H   HCH3   0    .       2.3393   -0.0968   -2.1456
2QZ         H11    H   HCH3   0    .       2.8774    0.6403   -0.5742
2QZ         H12    H   HCH3   0    .       3.4212   -1.0286   -1.0185
2QZ         OXT    O   OC    -1    .      -1.1095   -1.1764    1.1809
2QZ         H13    H   HOH1   0    .       0.8633   -1.2416    1.4520
#
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
2QZ   CN2     N     single        1.449 0.020     1.449
2QZ   CN1     N     single        1.451 0.020     1.451
2QZ   N       CA    single        1.467 0.020     1.467
2QZ   CA      C     single        1.563 0.020     1.563
2QZ   CA      CB    single        1.542 0.020     1.542
2QZ   C       O     deloc         1.260 0.020     1.260
2QZ   CB      OG1   single        1.418 0.020     1.418
2QZ   CB      CG2   single        1.519 0.020     1.519
2QZ   CN1     H2    single        0.970 0.020     1.090
2QZ   CN1     H3    single        0.970 0.020     1.090
2QZ   CN1     H4    single        0.970 0.020     1.090
2QZ   CN2     H5    single        0.970 0.020     1.090
2QZ   CN2     H6    single        0.970 0.020     1.090
2QZ   CN2     H7    single        0.970 0.020     1.090
2QZ   CA      H8    single        0.970 0.020     1.090
2QZ   CB      H9    single        0.970 0.020     1.090
2QZ   CG2     H10   single        0.970 0.020     1.090
2QZ   CG2     H11   single        0.970 0.020     1.090
2QZ   CG2     H12   single        0.970 0.020     1.090
2QZ   C       OXT   deloc         1.267 0.020     1.267
2QZ   OG1     H13   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
2QZ   CA      N       CN2         113.48 3.000
2QZ   CA      N       CN1         110.54 3.000
2QZ   CN2     N       CN1         111.98 3.000
2QZ   H4      CN1     H3          108.63 3.000
2QZ   H4      CN1     H2          108.09 3.000
2QZ   H3      CN1     H2          109.01 3.000
2QZ   H4      CN1     N           108.53 3.000
2QZ   H3      CN1     N           109.25 3.000
2QZ   H2      CN1     N           113.23 3.000
2QZ   H7      CN2     H6          109.04 3.000
2QZ   H7      CN2     H5          108.46 3.000
2QZ   H6      CN2     H5          108.70 3.000
2QZ   H7      CN2     N           113.05 3.000
2QZ   H6      CN2     N           109.62 3.000
2QZ   H5      CN2     N           107.87 3.000
2QZ   H8      CA      CB          105.93 3.000
2QZ   H8      CA      C           106.63 3.000
2QZ   CB      CA      C           109.14 3.000
2QZ   H8      CA      N           105.54 3.000
2QZ   CB      CA      N           114.64 3.000
2QZ   C       CA      N           114.25 3.000
2QZ   OXT     C       O           124.21 3.000
2QZ   OXT     C       CA          118.51 3.000
2QZ   O       C       CA          117.28 3.000
2QZ   H9      CB      CG2         109.32 3.000
2QZ   H9      CB      OG1         107.83 3.000
2QZ   CG2     CB      OG1         106.84 3.000
2QZ   H9      CB      CA          105.90 3.000
2QZ   CG2     CB      CA          112.33 3.000
2QZ   OG1     CB      CA          114.48 3.000
2QZ   H13     OG1     CB          106.91 3.000
2QZ   H12     CG2     H11         108.46 3.000
2QZ   H12     CG2     H10         109.24 3.000
2QZ   H11     CG2     H10         109.11 3.000
2QZ   H12     CG2     CB          110.04 3.000
2QZ   H11     CG2     CB          110.31 3.000
2QZ   H10     CG2     CB          109.65 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
2QZ Var_01         H5      CN2     N       CN1        -163.93  30.0 3
2QZ Var_02         H2      CN1     N       CN2         -69.53  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
2QZ chir_01   CA      N       C       CB    positiv
2QZ chir_02   CB      OG1     CA      CG2   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
2QZ plan-1     CA 0.020
2QZ plan-1      C 0.020
2QZ plan-1      O 0.020
2QZ plan-1    OXT 0.020
