# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-1137 (Mon Aug 22 05:16:00 2012)
#   - file written: Tue Aug 28 15:05:59 2012
#
#   Inital geometry file: a 45 line input string
#   Ligand name: 4-oxo-L-proline
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1CC(=O)CN1
#
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
DPL        DPL '4-oxo-L-proline          ' L-peptide 16 9 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_DPL
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
DPL         N      N   NH1   .          0.9549    2.0448    1.1510
DPL         CA     C   CH1   .          1.7560    1.2637    0.2005
DPL         C      C   C     .          1.1471   -0.0778   -0.1570
DPL         O      O   O     .          0.2633   -0.7056    0.4325
DPL         CB     C   CH2   .          3.1738    1.0656    0.7789
DPL         CG     C   C     .          3.1121    1.6461    2.1693
DPL         CD     C   CH2   .          1.7230    2.2295    2.3776
DPL         OG1    O   O     .          4.0190    1.6512    2.9943
DPL         OXT    O   OH1   .          1.6655   -0.6377   -1.2827
DPL        H       H   HNH1  .          0.0727    1.5993    1.3333
DPL        HA      H   HCH1  .          1.8039    1.8627   -0.7565
DPL        HB2     H   HCH2  .          3.9298    1.6160    0.1642
DPL        HB3     H   HCH2  .          3.4686   -0.0125    0.8036
DPL        HD3     H   HCH2  .          1.2424    1.7556    3.2778
DPL        HD2     H   HCH2  .          1.8062    3.3362    2.5676
DPL        HXT     H   HOH1  .          1.2318   -1.4911   -1.4515
#
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
DPL   N       CA    single        1.468 0.020
DPL   N       CD    single        1.459 0.020
DPL   N      H      single        1.005 0.020
DPL   CA      C     single        1.516 0.020
DPL   CA      CB    single        1.544 0.020
DPL   CA     HA     single        1.130 0.020
DPL   C       O     double        1.234 0.020
DPL   C       OXT   single        1.360 0.020
DPL   CB      CG    single        1.508 0.020
DPL   CB     HB2    single        1.119 0.020
DPL   CB     HB3    single        1.118 0.020
DPL   CG      CD    single        1.521 0.020
DPL   CG      OG1   double        1.226 0.020
DPL   CD     HD3    single        1.125 0.020
DPL   CD     HD2    single        1.126 0.020
DPL   OXT    HXT    single        0.972 0.020
#
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
DPL  H        N       CD          111.45 3.000
DPL  H        N       CA          111.14 3.000
DPL   CD      N       CA          108.93 3.000
DPL  HA       CA      CB          110.26 3.000
DPL  HA       CA      C           106.64 3.000
DPL   CB      CA      C           110.10 3.000
DPL  HA       CA      N           106.83 3.000
DPL   CB      CA      N           109.08 3.000
DPL   C       CA      N           113.85 3.000
DPL   OXT     C       O           117.32 3.000
DPL   OXT     C       CA          113.98 3.000
DPL   O       C       CA          128.70 3.000
DPL  HB3      CB     HB2          107.96 3.000
DPL  HB3      CB      CG          111.20 3.000
DPL  HB2      CB      CG          110.17 3.000
DPL  HB3      CB      CA          111.97 3.000
DPL  HB2      CB      CA          110.58 3.000
DPL   CG      CB      CA          104.97 3.000
DPL   OG1     CG      CD          125.58 3.000
DPL   OG1     CG      CB          126.28 3.000
DPL   CD      CG      CB          108.14 3.000
DPL  HD2      CD     HD3          108.10 3.000
DPL  HD2      CD      CG          109.43 3.000
DPL  HD3      CD      CG          109.77 3.000
DPL  HD2      CD      N           107.77 3.000
DPL  HD3      CD      N           113.24 3.000
DPL   CG      CD      N           108.49 3.000
DPL  HXT      OXT     C           109.58 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
DPL CONST_01       HXT     OXT     C       CA          180.00   0.0 0
DPL Var_01         CB      CG      CD      N            -1.15  30.0 1
DPL Var_02         CG      CD      N       CA            4.78  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
DPL chir_01   CA      N       C       CB    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
DPL plan-1     CB 0.020
DPL plan-1     CG 0.020
DPL plan-1     CD 0.020
DPL plan-1    OG1 0.020
DPL plan-2     CA 0.020
DPL plan-2      C 0.020
DPL plan-2      O 0.020
DPL plan-2    OXT 0.020
DPL plan-2    HXT 0.020
