# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 26 20:29:48 2016
#
#   Inital geometry file: a 46 line input string
#   Ligand name: 2-hydroxy-L-proline
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@]1(O)CCCN1
#
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
PXU        PXU '2-hydroxy-L-proline      ' L-peptide 17 9 .
2016-04-26 2016-04-26
;
CIF prepared directly in eLBOW
;
#
data_comp_PXU
#
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
PXU         N      N   NH1    0    .      -0.8485   -0.1051    1.2207
PXU         CA     C   CT     0    .      -0.0162   -0.3875    0.0234
PXU         OA     O   OH1    0    .       0.1028   -1.7961   -0.1557
PXU         CB     C   CH2    0    .      -0.7709    0.1521   -1.2249
PXU         CG     C   CH2    0    .      -2.1576    0.5572   -0.7472
PXU         CD     C   CH2    0    .      -2.1799    0.2662    0.7647
PXU         C      C   C      0    .       1.4086    0.2723    0.1423
PXU         O      O   O      0    .       2.3963   -0.5084    0.0781
PXU         H1     H   HNH1   0    .      -0.4242    0.6641    1.7096
PXU         H3     H   HOH1   0    .       0.9737   -2.0431    0.1922
PXU         H4     H   HCH2   0    .      -0.2123    1.0303   -1.6309
PXU         H5     H   HCH2   0    .      -0.8218   -0.6405   -2.0085
PXU         H6     H   HCH2   0    .      -2.3479    1.6410   -0.9399
PXU         H7     H   HCH2   0    .      -2.9542   -0.0266   -1.2681
PXU         H8     H   HCH2   0    .      -2.8621   -0.6045    0.9686
PXU         H9     H   HCH2   0    .      -2.5782    1.1502    1.3310
PXU         OXT    O   OC    -1    .       1.4613    1.5196    0.3064
#
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
PXU   CD      N     single        1.456 0.020     1.456
PXU   CD      CG    single        1.540 0.020     1.540
PXU   N       CA    single        1.485 0.020     1.485
PXU   CG      CB    single        1.522 0.020     1.522
PXU   O       C     deloc         1.261 0.020     1.261
PXU   CA      C     single        1.575 0.020     1.575
PXU   CA      CB    single        1.555 0.020     1.555
PXU   CA      OA    single        1.425 0.020     1.425
PXU   N       H1    single        0.890 0.020     1.040
PXU   OA      H3    single        0.850 0.020     0.980
PXU   CB      H4    single        0.970 0.020     1.090
PXU   CB      H5    single        0.970 0.020     1.090
PXU   CG      H6    single        0.970 0.020     1.090
PXU   CG      H7    single        0.970 0.020     1.090
PXU   CD      H8    single        0.970 0.020     1.090
PXU   CD      H9    single        0.970 0.020     1.090
PXU   C       OXT   deloc         1.259 0.020     1.259
#
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
PXU   H1      N       CD          110.08 3.000
PXU   H1      N       CA          107.52 3.000
PXU   CD      N       CA          107.98 3.000
PXU   C       CA      CB          110.75 3.000
PXU   CB      CA      OA          106.41 3.000
PXU   C       CA      OA          110.38 3.000
PXU   OA      CA      N           109.64 3.000
PXU   CB      CA      N           108.00 3.000
PXU   C       CA      N           111.50 3.000
PXU   H3      OA      CA          106.36 3.000
PXU   H5      CB      H4          109.02 3.000
PXU   H5      CB      CG          111.59 3.000
PXU   H4      CB      CG          111.13 3.000
PXU   H5      CB      CA          109.84 3.000
PXU   H4      CB      CA          108.77 3.000
PXU   CG      CB      CA          106.42 3.000
PXU   H7      CG      H6          107.78 3.000
PXU   H7      CG      CD          110.42 3.000
PXU   H6      CG      CD          110.50 3.000
PXU   H7      CG      CB          111.38 3.000
PXU   H6      CG      CB          111.06 3.000
PXU   CD      CG      CB          105.73 3.000
PXU   H9      CD      H8          107.63 3.000
PXU   H9      CD      CG          110.59 3.000
PXU   H8      CD      CG          109.46 3.000
PXU   H9      CD      N           111.55 3.000
PXU   H8      CD      N           107.49 3.000
PXU   CG      CD      N           110.03 3.000
PXU   OXT     C       O           125.97 3.000
PXU   OXT     C       CA          117.57 3.000
PXU   O       C       CA          116.46 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
PXU Var_01         CB      CG      CD      N             7.72  30.0 1
PXU Var_02         CG      CD      N       CA          -13.38  30.0 1
#
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
PXU chir_01   CA      N       CB      OA    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
PXU plan-1     CA 0.020
PXU plan-1      C 0.020
PXU plan-1      O 0.020
PXU plan-1    OXT 0.020
