# 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 15:30:44 2012
#
#   Inital geometry file: a 68 line input string
#   Ligand name: (5R)-5-tert-butyl-L-proline
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: CC(C)(C)[C@H]1CC[C@H](N1)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
TPJ        TPJ '(5R)-5-tert-butyl-L-proline' L-peptide 29 12 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_TPJ
#
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
TPJ         C      C   C     .         -2.2924   -0.3277   -0.3661
TPJ         O      O   O     .         -2.0597   -0.7410   -1.5031
TPJ         CA     C   CH1   .         -1.3865    0.4025    0.6134
TPJ         CB     C   CH2   .         -0.9834    1.7815    0.0505
TPJ         CG     C   CH2   .          0.5349    1.7533   -0.0671
TPJ         CD     C   CH1   .          1.0025    0.4633    0.6508
TPJ         C16    C   CT    .          2.1732   -0.2920   -0.0416
TPJ         C17    C   CH3   .          3.3426    0.6696   -0.2278
TPJ         C18    C   CH3   .          2.6349   -1.4160    0.8786
TPJ         C19    C   CH3   .          1.7885   -0.8992   -1.3824
TPJ         N      N   NH1   .         -0.1797   -0.3877    0.8385
TPJ        HA      H   HCH1  .         -1.9791    0.5296    1.5671
TPJ        HB2     H   HCH2  .         -1.4583    1.9581   -0.9472
TPJ        HB3     H   HCH2  .         -1.3220    2.5876    0.7456
TPJ        HG2     H   HCH2  .          0.8353    1.7717   -1.1425
TPJ        HG3     H   HCH2  .          0.9904    2.6460    0.4263
TPJ        HD2     H   HCH1  .          1.4009    0.7621    1.6684
TPJ        H171    H   HCH3  .          3.4648    1.3162    0.6736
TPJ        H172    H   HCH3  .          4.2857    0.0896   -0.3752
TPJ        H173    H   HCH3  .          3.1913    1.3225   -1.1202
TPJ        H181    H   HCH3  .          1.8528   -2.2084    0.9555
TPJ        H182    H   HCH3  .          3.5664   -1.8814    0.4745
TPJ        H183    H   HCH3  .          2.8508   -1.0221    1.9002
TPJ        H191    H   HCH3  .          1.6577   -0.1071   -2.1590
TPJ        H192    H   HCH3  .          2.5962   -1.5888   -1.7283
TPJ        H193    H   HCH3  .          0.8366   -1.4785   -1.3064
TPJ         OXT    O   OH1   .         -3.5451   -0.5387    0.1250
TPJ        HXT     H   HOH1  .         -4.0818   -1.0060   -0.5356
TPJ        H       H   HNH1  .         -0.1873   -0.8111    1.7433
#
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
TPJ   C       O     double        1.232 0.020
TPJ   C       CA    single        1.521 0.020
TPJ   CA      CB    single        1.543 0.020
TPJ   CA      N     single        1.460 0.020
TPJ   CB      CG    single        1.523 0.020
TPJ   CG      CD    single        1.549 0.020
TPJ   CD      C16   single        1.556 0.020
TPJ   CD      N     single        1.469 0.020
TPJ   C16     C17   single        1.525 0.020
TPJ   C16     C18   single        1.524 0.020
TPJ   C16     C19   single        1.521 0.020
TPJ   CA     HA     single        1.130 0.020
TPJ   CB     HB2    single        1.119 0.020
TPJ   CB     HB3    single        1.117 0.020
TPJ   CG     HG2    single        1.117 0.020
TPJ   CG     HG3    single        1.117 0.020
TPJ   CD     HD2    single        1.133 0.020
TPJ   C17    H171   single        1.116 0.020
TPJ   C17    H172   single        1.117 0.020
TPJ   C17    H173   single        1.116 0.020
TPJ   C18    H181   single        1.116 0.020
TPJ   C18    H182   single        1.117 0.020
TPJ   C18    H183   single        1.116 0.020
TPJ   C19    H191   single        1.117 0.020
TPJ   C19    H192   single        1.117 0.020
TPJ   C19    H193   single        1.117 0.020
TPJ   C       OXT   single        1.362 0.020
TPJ   OXT    HXT    single        0.971 0.020
TPJ   N      H      single        0.999 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
TPJ   OXT     C       CA          112.96 3.000
TPJ   OXT     C       O           117.03 3.000
TPJ   CA      C       O           130.01 3.000
TPJ  HA       CA      N           111.37 3.000
TPJ  HA       CA      CB          110.15 3.000
TPJ   N       CA      CB          108.90 3.000
TPJ  HA       CA      C           106.57 3.000
TPJ   N       CA      C           109.38 3.000
TPJ   CB      CA      C           110.47 3.000
TPJ  HB3      CB     HB2          108.20 3.000
TPJ  HB3      CB      CG          111.32 3.000
TPJ  HB2      CB      CG          110.93 3.000
TPJ  HB3      CB      CA          109.80 3.000
TPJ  HB2      CB      CA          110.82 3.000
TPJ   CG      CB      CA          105.79 3.000
TPJ  HG3      CG     HG2          107.61 3.000
TPJ  HG3      CG      CD          109.75 3.000
TPJ  HG2      CG      CD          112.27 3.000
TPJ  HG3      CG      CB          110.95 3.000
TPJ  HG2      CG      CB          110.01 3.000
TPJ   CD      CG      CB          106.30 3.000
TPJ  HD2      CD      N           108.73 3.000
TPJ  HD2      CD      C16         105.25 3.000
TPJ   N       CD      C16         112.41 3.000
TPJ  HD2      CD      CG          107.63 3.000
TPJ   N       CD      CG          107.39 3.000
TPJ   C16     CD      CG          115.18 3.000
TPJ   C19     C16     C18         108.32 3.000
TPJ   C19     C16     C17         109.75 3.000
TPJ   C18     C16     C17         107.84 3.000
TPJ   C19     C16     CD          113.31 3.000
TPJ   C18     C16     CD          108.50 3.000
TPJ   C17     C16     CD          108.97 3.000
TPJ  H173     C17    H172         108.22 3.000
TPJ  H173     C17    H171         108.77 3.000
TPJ  H172     C17    H171         108.37 3.000
TPJ  H173     C17     C16         111.25 3.000
TPJ  H172     C17     C16         109.63 3.000
TPJ  H171     C17     C16         110.53 3.000
TPJ  H183     C18    H182         108.48 3.000
TPJ  H183     C18    H181         108.85 3.000
TPJ  H182     C18    H181         108.27 3.000
TPJ  H183     C18     C16         110.55 3.000
TPJ  H182     C18     C16         109.96 3.000
TPJ  H181     C18     C16         110.66 3.000
TPJ  H193     C19    H192         108.49 3.000
TPJ  H193     C19    H191         108.38 3.000
TPJ  H192     C19    H191         107.89 3.000
TPJ  H193     C19     C16         111.26 3.000
TPJ  H192     C19     C16         109.66 3.000
TPJ  H191     C19     C16         111.06 3.000
TPJ  H        N       CD          111.56 3.000
TPJ  H        N       CA          111.26 3.000
TPJ   CD      N       CA          109.39 3.000
TPJ  HXT      OXT     C           109.73 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
TPJ CONST_01       HXT     OXT     C       CA         -180.00   0.0 0
TPJ Var_01         CD      CG      CB      CA           -9.47  30.0 1
TPJ Var_02        H171     C17     C16     CD           40.61  30.0 3
TPJ Var_03        H181     C18     C16     CD           68.49  30.0 3
TPJ Var_04        H191     C19     C16     CD           71.98  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
TPJ chir_01   CA      C       CB      N     positiv
TPJ chir_02   CD      N       C16     CG    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
TPJ plan-1      C 0.020
TPJ plan-1      O 0.020
TPJ plan-1     CA 0.020
TPJ plan-1    OXT 0.020
TPJ plan-1    HXT 0.020
