# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 22 16:01:39 2016
#
#   Inital geometry file: a 54 line input string
#   Ligand name: 5-(aminooxy)-L-norvaline
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: NOCCC[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
19W        19W '5-(aminooxy)-L-norvaline ' L-peptide 21 10 .
2016-04-22 2016-04-22
;
CIF prepared directly in eLBOW
;
#
data_comp_19W
#
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
19W         N      N   NH2    0    .      -1.3564    1.9028   -0.2733
19W         CA     C   CH1    0    .      -1.3186    0.4518   -0.4086
19W         C      C   C      0    .      -2.6155   -0.2768    0.0809
19W         O      O   O      0    .      -3.5839    0.4349    0.4743
19W         CB     C   CH2    0    .      -0.1188   -0.1916    0.2872
19W         CG     C   CH2    0    .       1.1962    0.2085   -0.3451
19W         CD     C   CH2    0    .       2.3407   -0.5301    0.3235
19W         OE     O   O2     0    .       3.5427   -0.0723   -0.3564
19W         NZ     N   NH2    0    .       4.6754   -0.6273    0.1174
19W         H1     H   HNH2   0    .      -2.2845    2.1999   -0.5306
19W         H2     H   HNH2   0    .      -1.2485    2.1352    0.6986
19W         H4     H   HCH1   0    .      -1.2383    0.2397   -1.5152
19W         H6     H   HCH2   0    .      -0.1131    0.0801    1.3748
19W         H7     H   HCH2   0    .      -0.2579   -1.3046    0.2190
19W         H8     H   HCH2   0    .       1.1849   -0.0318   -1.4397
19W         H9     H   HCH2   0    .       1.3568    1.3134   -0.2506
19W         H10    H   HCH2   0    .       2.4086   -0.2799    1.4128
19W         H11    H   HCH2   0    .       2.2404   -1.6386    0.2002
19W         H12    H   HNH2   0    .       5.1165   -1.0996   -0.6682
19W         H13    H   HNH2   0    .       5.2897    0.1447    0.3651
19W         OXT    O   OC    -1    .      -2.6296   -1.5378    0.0349
#
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
19W   O       C     deloc         1.265 0.020     1.265
19W   C       CA    single        1.566 0.020     1.566
19W   CA      N     single        1.458 0.020     1.458
19W   CA      CB    single        1.529 0.020     1.529
19W   CG      CB    single        1.513 0.020     1.513
19W   CG      CD    single        1.517 0.020     1.517
19W   CD      OE    single        1.455 0.020     1.455
19W   OE      NZ    single        1.347 0.020     1.347
19W   N       H1    single        0.890 0.020     1.040
19W   N       H2    single        0.890 0.020     1.040
19W   CA      H4    single        0.970 0.020     1.090
19W   CB      H6    single        0.970 0.020     1.090
19W   CB      H7    single        0.970 0.020     1.090
19W   CG      H8    single        0.970 0.020     1.090
19W   CG      H9    single        0.970 0.020     1.090
19W   CD      H10   single        0.970 0.020     1.090
19W   CD      H11   single        0.970 0.020     1.090
19W   NZ      H12   single        0.890 0.020     1.040
19W   NZ      H13   single        0.890 0.020     1.040
19W   C       OXT   deloc         1.262 0.020     1.262
#
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
19W   H2      N       H1          106.11 3.000
19W   H2      N       CA          108.49 3.000
19W   H1      N       CA          107.07 3.000
19W   H4      CA      CB          108.12 3.000
19W   H4      CA      C           106.12 3.000
19W   CB      CA      C           108.17 3.000
19W   H4      CA      N           106.24 3.000
19W   CB      CA      N           113.39 3.000
19W   C       CA      N           114.37 3.000
19W   OXT     C       O           124.41 3.000
19W   OXT     C       CA          117.56 3.000
19W   O       C       CA          118.01 3.000
19W   H7      CB      H6          107.43 3.000
19W   H7      CB      CG          110.13 3.000
19W   H6      CB      CG          109.69 3.000
19W   H7      CB      CA          106.98 3.000
19W   H6      CB      CA          110.09 3.000
19W   CG      CB      CA          112.37 3.000
19W   H9      CG      H8          107.17 3.000
19W   H9      CG      CD          109.56 3.000
19W   H8      CG      CD          109.49 3.000
19W   H9      CG      CB          110.49 3.000
19W   H8      CG      CB          110.04 3.000
19W   CD      CG      CB          110.04 3.000
19W   H11     CD      H10         109.50 3.000
19W   H11     CD      OE          109.51 3.000
19W   H10     CD      OE          109.53 3.000
19W   H11     CD      CG          111.46 3.000
19W   H10     CD      CG          111.44 3.000
19W   OE      CD      CG          105.31 3.000
19W   NZ      OE      CD          113.61 3.000
19W   H13     NZ      H12         106.18 3.000
19W   H13     NZ      OE          106.30 3.000
19W   H12     NZ      OE          106.51 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
19W Var_01         CD      CG      CB      CA         -176.19  30.0 1
19W Var_02         OE      CD      CG      CB         -179.97  30.0 3
19W Var_03         H12     NZ      OE      CD          121.52  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
19W chir_01   CA      C       N       CB    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
19W plan-1     CA 0.020
19W plan-1      C 0.020
19W plan-1      O 0.020
19W plan-1    OXT 0.020
