# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 22 15:59:28 2016
#
#   Inital geometry file: a 58 line input string
#   Ligand name: (1S,3aR,6aS)-octahydrocyclopenta[c]pyrrole-1-carboxylic acid
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@H]1NC[C@@H]2CCC[C@H]12
#
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
037        037 '(1S,3aR,6aS)-octahydrocyclopenta[c]pyrrole-1-carboxylic acid' L-peptide 23 11 .
2016-04-22 2016-04-22
;
CIF prepared directly in eLBOW
;
#
data_comp_037
#
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
037         C      C   C      0    .       2.0892    0.1118   -0.0030
037         N      N   NR15   0    .       0.3277   -1.4803   -0.9403
037         O      O   O      0    .       2.7438   -0.9123    0.3440
037         CA     C   CR15   0    .       0.6845   -0.0834   -0.6604
037         CB     C   CR15   0    .      -0.3975    0.5372    0.2480
037         CG     C   CR15   0    .      -1.3331   -0.6219    0.6525
037         CBE    C   CH2    0    .      -1.2668    1.5848   -0.4370
037         CBF    C   CH2    0    .      -2.7109    1.2808   -0.0607
037         CD     C   CH2    0    .      -0.8721   -1.8273   -0.1885
037         CD2    C   CH2    0    .      -2.7641   -0.1772    0.3792
037         HA     H   HCR5   0    .       0.7141    0.4484   -1.6518
037         HB2    H   HCR5   0    .       0.0957    0.9884    1.1469
037         HG2    H   HCR5   0    .      -1.2092   -0.8601    1.7388
037         HBE    H   HCH2   0    .      -0.9744    2.6140   -0.1139
037        HBEA    H   HCH2   0    .      -1.1434    1.5362   -1.5486
037         HBF    H   HCH2   0    .      -3.0411    1.9470    0.7761
037        HBFA    H   HCH2   0    .      -3.3983    1.4640   -0.9228
037         HD2    H   HCH2   0    .      -1.6632   -2.1135   -0.9363
037         HD3    H   HCH2   0    .      -0.7111   -2.7176    0.4792
037         H1     H   HCH2   0    .      -3.2342   -0.8033   -0.4209
037        HD2A    H   HCH2   0    .      -3.3945   -0.2879    1.2968
037         OXT    O   OC    -1    .       2.4908    1.2990    0.1426
037         H      H   HNR5   0    .       1.0991   -2.0646   -0.6531
#
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
037   O       C     deloc         1.264 0.020     1.264
037   C       CA    single        1.563 0.020     1.563
037   CD      N     single        1.458 0.020     1.458
037   N       CA    single        1.469 0.020     1.469
037   CB      CA    single        1.543 0.020     1.543
037   CA      HA    single        0.970 0.020     1.090
037   CG      CB    single        1.543 0.020     1.543
037   CB      CBE   single        1.524 0.020     1.524
037   CB      HB2   single        0.970 0.020     1.090
037   CD      CG    single        1.540 0.020     1.540
037   CG      CD2   single        1.523 0.020     1.523
037   CG      HG2   single        0.970 0.020     1.090
037   CBF     CBE   single        1.523 0.020     1.523
037   CBE     HBE   single        0.970 0.020     1.090
037   CBE    HBEA   single        0.970 0.020     1.090
037   CD2     CBF   single        1.524 0.020     1.524
037   CBF     HBF   single        0.970 0.020     1.090
037   CBF    HBFA   single        0.970 0.020     1.090
037   CD      HD2   single        0.970 0.020     1.090
037   CD      HD3   single        0.970 0.020     1.090
037   CD2     H1    single        0.970 0.020     1.090
037   CD2    HD2A   single        0.970 0.020     1.090
037   C       OXT   deloc         1.262 0.020     1.262
037   N       H     single        0.860 0.020     1.020
#
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
037   OXT     C       CA          116.88 3.000
037   OXT     C       O           124.46 3.000
037   CA      C       O           118.66 3.000
037   H       N       CD          110.15 3.000
037   H       N       CA          108.10 3.000
037   CD      N       CA          109.15 3.000
037   HA      CA      CB          110.30 3.000
037   HA      CA      N           106.73 3.000
037   CB      CA      N           108.93 3.000
037   HA      CA      C           106.73 3.000
037   CB      CA      C           109.41 3.000
037   N       CA      C           114.66 3.000
037   HB2     CB      CBE         109.57 3.000
037   HB2     CB      CG          111.05 3.000
037   CBE     CB      CG          106.75 3.000
037   HB2     CB      CA          109.00 3.000
037   CBE     CB      CA          114.32 3.000
037   CG      CB      CA          106.10 3.000
037   HG2     CG      CD2         109.90 3.000
037   HG2     CG      CD          109.28 3.000
037   CD2     CG      CD          114.31 3.000
037   HG2     CG      CB          110.31 3.000
037   CD2     CG      CB          107.65 3.000
037   CD      CG      CB          105.26 3.000
037  HBEA     CBE     HBE         107.35 3.000
037  HBEA     CBE     CBF         109.95 3.000
037   HBE     CBE     CBF         111.13 3.000
037  HBEA     CBE     CB          110.70 3.000
037   HBE     CBE     CB          110.72 3.000
037   CBF     CBE     CB          107.01 3.000
037  HBFA     CBF     HBF         107.31 3.000
037  HBFA     CBF     CD2         110.97 3.000
037   HBF     CBF     CD2         110.08 3.000
037  HBFA     CBF     CBE         111.10 3.000
037   HBF     CBF     CBE         110.22 3.000
037   CD2     CBF     CBE         107.18 3.000
037   HD3     CD      HD2         107.08 3.000
037   HD3     CD      CG          109.77 3.000
037   HD2     CD      CG          110.57 3.000
037   HD3     CD      N           112.14 3.000
037   HD2     CD      N           107.24 3.000
037   CG      CD      N           109.98 3.000
037  HD2A     CD2     H1          107.11 3.000
037  HD2A     CD2     CBF         110.56 3.000
037   H1      CD2     CBF         110.08 3.000
037  HD2A     CD2     CG          110.70 3.000
037   H1      CD2     CG          111.07 3.000
037   CBF     CD2     CG          107.36 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
037 Var_01         CG      CD      N       CA           -0.94  30.0 1
037 Var_02         CD2     CBF     CBE     CB          -20.80  30.0 1
037 Var_03         CBE     CBF     CD2     CG           16.05  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
037 chir_01   CA      C       N       CB    negativ
037 chir_02   CB      CA      CG      CBE   positiv
037 chir_03   CG      CB      CD      CD2   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
037 plan-1      C 0.020
037 plan-1      O 0.020
037 plan-1     CA 0.020
037 plan-1    OXT 0.020
