# 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 14:40:30 2012
#
#   Inital geometry file: a 72 line input string
#   Ligand name: 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-L-alanine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1noc(C[C@H](N)C(O)=O)n1
#
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
02O        02O '3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-L-alanine' L-peptide 30 15 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_02O
#
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
02O         C      C   C     .          3.9225   -0.0781   -0.0139
02O         C41    C   CH3   .         -3.8725   -0.3705    1.4893
02O         C40    C   CT    .         -3.4004   -0.3567    0.0403
02O         C42    C   CH3   .         -3.4486   -1.7683   -0.5322
02O         C43    C   CH3   .         -4.3103    0.5504   -0.7775
02O         C37    C   CR5   .         -1.9783    0.1372   -0.0045
02O         N36    N   N     .         -0.9160   -0.5227    0.6870
02O         N38    N   N     .         -1.5097    1.2231   -0.6699
02O         O39    O   O     .         -0.2170    1.2963   -0.4458
02O         C1     C   CR5   .          0.1568    0.2077    0.4011
02O         CB     C   CH2   .          1.5816    0.1058    0.7767
02O         CA     C   CH1   .          2.4670   -0.0615   -0.4722
02O         N      N   NH2   .          2.0920   -1.1943   -1.2783
02O         O      O   O     .          4.6871   -1.0437    0.0607
02O        H41     H   HCH3  .         -3.2565   -1.0734    2.0991
02O        H41A    H   HCH3  .         -3.7996    0.6513    1.9321
02O        H41B    H   HCH3  .         -4.9381   -0.7030    1.5297
02O        H42     H   HCH3  .         -4.5049   -2.1316   -0.5369
02O        H42A    H   HCH3  .         -3.0621   -1.7767   -1.5791
02O        H42B    H   HCH3  .         -2.8340   -2.4661    0.0848
02O        H43     H   HCH3  .         -4.2951    1.5913   -0.3753
02O        H43A    H   HCH3  .         -3.9886    0.5724   -1.8459
02O        H43B    H   HCH3  .         -5.3577    0.1654   -0.7293
02O        HB1     H   HCH2  .          1.8877    1.0533    1.3004
02O        HB2     H   HCH2  .          1.7252   -0.7547    1.4837
02O        HA      H   HCH1  .          2.3485    0.8674   -1.1134
02O        H       H   HNH2  .          2.7021   -1.2888   -2.0663
02O         OXT    O   OH1   .          4.4142    1.1348    0.3524
02O        HXT     H   HOH1  .          5.3411    1.0438    0.6303
02O        H2      H   HNH2  .          2.0944   -2.0432   -0.7480
#
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
02O   O       C     double        1.234 0.020
02O   C       CA    single        1.526 0.020
02O   C40     C41   single        1.524 0.020
02O   C41    H41    single        1.116 0.020
02O   C41    H41A   single        1.116 0.020
02O   C41    H41B   single        1.117 0.020
02O   C37     C40   single        1.506 0.020
02O   C40     C42   single        1.524 0.020
02O   C40     C43   single        1.523 0.020
02O   C42    H42    single        1.117 0.020
02O   C42    H42A   single        1.116 0.020
02O   C42    H42B   single        1.116 0.020
02O   C43    H43    single        1.116 0.020
02O   C43    H43A   single        1.116 0.020
02O   C43    H43B   single        1.117 0.020
02O   N38     C37   aromatic      1.357 0.020
02O   N36     C37   aromatic      1.429 0.020
02O   C1      N36   aromatic      1.329 0.020
02O   O39     N38   aromatic      1.314 0.020
02O   O39     C1    aromatic      1.429 0.020
02O   CB      C1    single        1.477 0.020
02O   CB      CA    single        1.540 0.020
02O   CB     HB1    single        1.125 0.020
02O   CB     HB2    single        1.123 0.020
02O   CA      N     single        1.440 0.020
02O   CA     HA     single        1.135 0.020
02O   N      H      single        1.001 0.020
02O   C       OXT   single        1.359 0.020
02O   OXT    HXT    single        0.972 0.020
02O   N      H2     single        1.001 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
02O   OXT     C       O           117.25 3.000
02O   OXT     C       CA          114.60 3.000
02O   O       C       CA          128.14 3.000
02O  H41B     C41    H41A         108.69 3.000
02O  H41B     C41    H41          108.62 3.000
02O  H41A     C41    H41          108.89 3.000
02O  H41B     C41     C40         109.43 3.000
02O  H41A     C41     C40         110.41 3.000
02O  H41      C41     C40         110.75 3.000
02O   C37     C40     C43         110.66 3.000
02O   C43     C40     C42         109.33 3.000
02O   C37     C40     C42         108.81 3.000
02O   C43     C40     C41         109.32 3.000
02O   C42     C40     C41         109.81 3.000
02O   C37     C40     C41         108.89 3.000
02O  H42B     C42    H42A         108.85 3.000
02O  H42B     C42    H42          108.65 3.000
02O  H42A     C42    H42          108.73 3.000
02O  H42B     C42     C40         110.74 3.000
02O  H42A     C42     C40         110.39 3.000
02O  H42      C42     C40         109.44 3.000
02O  H43B     C43    H43A         108.57 3.000
02O  H43B     C43    H43          108.58 3.000
02O  H43A     C43    H43          108.83 3.000
02O  H43B     C43     C40         109.38 3.000
02O  H43A     C43     C40         110.71 3.000
02O  H43      C43     C40         110.72 3.000
02O   N38     C37     N36         110.49 3.000
02O   N36     C37     C40         122.42 3.000
02O   N38     C37     C40         127.09 3.000
02O   C1      N36     C37         104.02 3.000
02O   O39     N38     C37         107.50 3.000
02O   C1      O39     N38         108.42 3.000
02O   CB      C1      O39         117.10 3.000
02O   CB      C1      N36         133.32 3.000
02O   O39     C1      N36         109.57 3.000
02O  HB2      CB     HB1          108.51 3.000
02O  HB2      CB      CA          110.72 3.000
02O  HB1      CB      CA          108.22 3.000
02O  HB2      CB      C1          109.65 3.000
02O  HB1      CB      C1          108.83 3.000
02O   CA      CB      C1          110.85 3.000
02O  HA       CA      N           107.48 3.000
02O  HA       CA      CB          108.01 3.000
02O   N       CA      CB          112.94 3.000
02O  HA       CA      C           106.15 3.000
02O   N       CA      C           114.08 3.000
02O   CB      CA      C           107.82 3.000
02O  H2       N      H            109.61 3.000
02O  H2       N       CA          111.71 3.000
02O  H        N       CA          110.87 3.000
02O  HXT      OXT     C           109.79 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
02O CONST_01       C1      O39     N38     C37           0.00   0.0 0
02O CONST_02       O39     C1      N36     C37           0.00   0.0 0
02O CONST_03       O39     N38     C37     N36          -0.00   0.0 0
02O CONST_04       N38     O39     C1      N36          -0.00   0.0 0
02O CONST_05       C1      N36     C37     N38          -0.00   0.0 0
02O CONST_06       O39     N38     C37     C40        -180.00   0.0 0
02O CONST_07       C1      N36     C37     C40         180.00   0.0 0
02O CONST_08       CB      C1      N36     C37         180.00   0.0 0
02O CONST_09       CB      C1      O39     N38        -180.00   0.0 0
02O CONST_10       HXT     OXT     C       CA         -180.00   0.0 0
02O Var_01         N38     C37     C40     C41        -120.69  30.0 2
02O Var_02         CA      CB      C1      N36         119.49  30.0 2
02O Var_03        H41      C41     C40     C37         -62.16  30.0 3
02O Var_04        H42      C42     C40     C37        -178.04  30.0 3
02O Var_05        H43      C43     C40     C37         -60.36  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
02O chir_01   CA      C       CB      N     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
02O plan-1    C40 0.020
02O plan-1    C37 0.020
02O plan-1    N36 0.020
02O plan-1    N38 0.020
02O plan-1    O39 0.020
02O plan-1     C1 0.020
02O plan-1     CB 0.020
02O plan-2      C 0.020
02O plan-2     CA 0.020
02O plan-2      O 0.020
02O plan-2    OXT 0.020
02O plan-2    HXT 0.020
