# 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 15:23:57 2012
#
#   Inital geometry file: a 66 line input string
#   Ligand name: (2S,3aS,6R,7aS)-6-hydroxyoctahydro-1H-indole-2-carboxylic acid
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: O[C@@H]1CC[C@H]2C[C@H](N[C@H]2C1)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
PRJ        PRJ '(2S,3aS,6R,7aS)-6-hydroxyoctahydro-1H-indole-2-carboxylic acid' L-peptide 28 13 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_PRJ
#
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
PRJ         O      O   O     .          2.0737    1.5234   -0.7548
PRJ         N      N   NH1   .          0.5371   -0.0553    1.3241
PRJ         C      C   C     .          2.4672    0.6389    0.0073
PRJ         CA     C   CH1   .          1.7146   -0.5396    0.6005
PRJ         CB     C   CH2   .          1.2377   -1.5004   -0.5148
PRJ         CG     C   CH1   .         -0.2965   -1.4403   -0.4737
PRJ         C11    C   CH2   .         -0.8023   -0.5372   -1.5848
PRJ         C12    C   CH2   .         -2.2124   -0.0512   -1.3544
PRJ         C13    C   CH1   .         -2.2937    0.6932   -0.0258
PRJ         C14    C   CH2   .         -1.9549   -0.2454    1.1235
PRJ         CD     C   CH1   .         -0.5960   -0.9160    0.9577
PRJ         O2     O   OH1   .         -3.6175    1.1579    0.2182
PRJ        HA      H   HCH1  .          2.4407   -1.0715    1.2838
PRJ        HB2     H   HCH2  .          1.6358   -1.1919   -1.5118
PRJ        HB3     H   HCH2  .          1.5974   -2.5345   -0.2937
PRJ        HG2     H   HCH1  .         -0.7436   -2.4597   -0.5873
PRJ        H11     H   HCH2  .         -0.1169    0.3513   -1.6775
PRJ        H11A    H   HCH2  .         -0.7532   -1.0983   -2.5552
PRJ        H12     H   HCH2  .         -2.5164    0.6325   -2.1891
PRJ        H12A    H   HCH2  .         -2.9315   -0.9111   -1.3439
PRJ        H13     H   HCH1  .         -1.5869    1.5698   -0.0325
PRJ        H14     H   HCH2  .         -1.9972    0.3260    2.0870
PRJ        H14A    H   HCH2  .         -2.7363   -1.0490    1.1739
PRJ        HD2     H   HCH1  .         -0.6137   -1.8255    1.6381
PRJ        HO2     H   HOH1  .         -3.7744    1.8781   -0.4030
PRJ         OXT    O   OH1   .          3.7695    0.6928    0.3994
PRJ        HXT     H   HOH1  .          4.2027    1.4613   -0.0064
PRJ        H       H   HNH1  .          0.6908   -0.0444    2.3122
#
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
PRJ   O       C     double        1.232 0.020
PRJ   CA      N     single        1.464 0.020
PRJ   CD      N     single        1.469 0.020
PRJ   N      H      single        1.000 0.020
PRJ   C       CA    single        1.519 0.020
PRJ   CB      CA    single        1.547 0.020
PRJ   CA     HA     single        1.130 0.020
PRJ   CB      CG    single        1.536 0.020
PRJ   CB     HB2    single        1.117 0.020
PRJ   CB     HB3    single        1.117 0.020
PRJ   C11     CG    single        1.519 0.020
PRJ   CG      CD    single        1.554 0.020
PRJ   CG     HG2    single        1.119 0.020
PRJ   C12     C11   single        1.509 0.020
PRJ   C11    H11    single        1.126 0.020
PRJ   C11    H11A   single        1.122 0.020
PRJ   C12     C13   single        1.525 0.020
PRJ   C12    H12    single        1.121 0.020
PRJ   C12    H12A   single        1.121 0.020
PRJ   C13     O2    single        1.424 0.020
PRJ   C13     C14   single        1.522 0.020
PRJ   C13    H13    single        1.126 0.020
PRJ   C14     CD    single        1.524 0.020
PRJ   C14    H14    single        1.121 0.020
PRJ   C14    H14A   single        1.122 0.020
PRJ   CD     HD2    single        1.136 0.020
PRJ   O2     HO2    single        0.964 0.020
PRJ   C       OXT   single        1.361 0.020
PRJ   OXT    HXT    single        0.971 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
PRJ  H        N       CD          111.80 3.000
PRJ  H        N       CA          111.61 3.000
PRJ   CD      N       CA          107.65 3.000
PRJ   OXT     C       CA          113.09 3.000
PRJ   OXT     C       O           117.09 3.000
PRJ   CA      C       O           129.82 3.000
PRJ  HA       CA      CB          109.98 3.000
PRJ  HA       CA      C           106.44 3.000
PRJ   CB      CA      C           110.67 3.000
PRJ  HA       CA      N           111.93 3.000
PRJ   CB      CA      N           108.28 3.000
PRJ   C       CA      N           109.56 3.000
PRJ  HB3      CB     HB2          108.52 3.000
PRJ  HB3      CB      CG          110.64 3.000
PRJ  HB2      CB      CG          111.66 3.000
PRJ  HB3      CB      CA          109.44 3.000
PRJ  HB2      CB      CA          111.23 3.000
PRJ   CG      CB      CA          105.32 3.000
PRJ  HG2      CG      CD          108.91 3.000
PRJ  HG2      CG      C11         109.54 3.000
PRJ   CD      CG      C11         114.16 3.000
PRJ  HG2      CG      CB          111.15 3.000
PRJ   CD      CG      CB          103.33 3.000
PRJ   C11     CG      CB          109.66 3.000
PRJ  H11A     C11    H11          107.26 3.000
PRJ  H11A     C11     C12         109.51 3.000
PRJ  H11      C11     C12         109.10 3.000
PRJ  H11A     C11     CG          108.72 3.000
PRJ  H11      C11     CG          109.08 3.000
PRJ   C12     C11     CG          113.02 3.000
PRJ  H12A     C12    H12          107.51 3.000
PRJ  H12A     C12     C13         109.39 3.000
PRJ  H12      C12     C13         109.67 3.000
PRJ  H12A     C12     C11         110.72 3.000
PRJ  H12      C12     C11         109.64 3.000
PRJ   C13     C12     C11         109.88 3.000
PRJ  H13      C13     O2          109.30 3.000
PRJ  H13      C13     C14         110.17 3.000
PRJ   O2      C13     C14         106.19 3.000
PRJ  H13      C13     C12         109.96 3.000
PRJ   C14     C13     C12         110.18 3.000
PRJ   O2      C13     C12         110.99 3.000
PRJ  H14A     C14    H14          107.47 3.000
PRJ  H14A     C14     CD          108.10 3.000
PRJ  H14      C14     CD          110.57 3.000
PRJ  H14A     C14     C13         108.70 3.000
PRJ  H14      C14     C13         109.04 3.000
PRJ   CD      C14     C13         112.81 3.000
PRJ  HD2      CD      C14         105.85 3.000
PRJ  HD2      CD      CG          106.54 3.000
PRJ   C14     CD      CG          114.87 3.000
PRJ  HD2      CD      N           109.37 3.000
PRJ   C14     CD      N           113.74 3.000
PRJ   CG      CD      N           106.19 3.000
PRJ  HO2      O2      C13         106.54 3.000
PRJ  HXT      OXT     C           109.74 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
PRJ CONST_01       HXT     OXT     C       CA         -180.00   0.0 0
PRJ Var_01         C13     C12     C11     CG           57.71  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
PRJ chir_01   CA      N       C       CB    positiv
PRJ chir_02   CG      CD      C11     CB    negativ
PRJ chir_03   C13     O2      C14     C12   negativ
PRJ chir_04   CD      N       CG      C14   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
PRJ plan-1      O 0.020
PRJ plan-1      C 0.020
PRJ plan-1     CA 0.020
PRJ plan-1    OXT 0.020
PRJ plan-1    HXT 0.020
