# 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 77 line input string
#   Ligand name: N-(2,2-dimethylpropyl)-L-asparagine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: CC(C)(C)CNC(=O)C[C@H](N)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
02L        02L 'N-(2,2-dimethylpropyl)-L-asparagine' L-peptide 32 14 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_02L
#
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
02L         CA     C   CH1   .          2.1271   -0.1375    0.1767
02L         C      C   C     .          3.6031    0.2003   -0.0211
02L         N      N   NH2   .          1.7618   -0.2836    1.5661
02L         CB     C   CH2   .          1.3016    0.9302   -0.5571
02L         CG     C   C     .         -0.0018    0.3797   -1.1132
02L         OD1    O   O     .         -0.1510    0.2915   -2.3503
02L         ND2    N   NH1   .         -0.9780   -0.0064   -0.2237
02L         C36    C   CH2   .         -2.2498   -0.5411   -0.6278
02L         C37    C   CT    .         -3.4712   -0.0203    0.1661
02L         C40    C   CH3   .         -3.5166   -0.6280    1.5579
02L         C38    C   CH3   .         -3.4377    1.4953    0.2648
02L         C39    C   CH3   .         -4.7157   -0.4438   -0.6032
02L         O      O   O     .          4.3531    0.8166    0.7425
02L        HA      H   HCH1  .          1.9550   -1.1333   -0.3378
02L        H       H   HNH2  .          2.1166   -1.1431    1.9368
02L        HB2     H   HCH2  .          1.0805    1.8021    0.1118
02L        HB3     H   HCH2  .          1.9003    1.3024   -1.4338
02L        HD21    H   HNH1  .         -0.8139    0.0818    0.7505
02L        H36     H   HCH2  .         -2.4206   -0.3158   -1.7194
02L        H36A    H   HCH2  .         -2.2164   -1.6638   -0.5049
02L        H40     H   HCH3  .         -2.7098   -0.2084    2.2049
02L        H40A    H   HCH3  .         -4.4980   -0.4033    2.0416
02L        H40B    H   HCH3  .         -3.3932   -1.7358    1.5035
02L        H38     H   HCH3  .         -3.3252    1.9475   -0.7504
02L        H38A    H   HCH3  .         -4.3867    1.8701    0.7194
02L        H38B    H   HCH3  .         -2.5859    1.8330    0.9018
02L        H39     H   HCH3  .         -4.7654   -1.5559   -0.6818
02L        H39A    H   HCH3  .         -5.6316   -0.0833   -0.0774
02L        H39B    H   HCH3  .         -4.7031   -0.0115   -1.6319
02L         OXT    O   OH1   .          4.1306   -0.2441   -1.1909
02L        HXT     H   HOH1  .          5.0680    0.0072   -1.2453
02L        H2      H   HNH2  .          2.1097    0.4802    2.1135
#
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
02L   C       CA    single        1.527 0.020
02L   CB      CA    single        1.536 0.020
02L   CA      N     single        1.444 0.020
02L   CA     HA     single        1.134 0.020
02L   O       C     double        1.235 0.020
02L   N      H      single        1.001 0.020
02L   CB      CG    single        1.520 0.020
02L   CB     HB2    single        1.121 0.020
02L   CB     HB3    single        1.125 0.020
02L   ND2     CG    single        1.376 0.020
02L   CG      OD1   double        1.249 0.020
02L   ND2     C36   single        1.438 0.020
02L   ND2    HD21   single        0.992 0.020
02L   C37     C36   single        1.547 0.020
02L   C36    H36    single        1.128 0.020
02L   C36    H36A   single        1.130 0.020
02L   C40     C37   single        1.519 0.020
02L   C39     C37   single        1.523 0.020
02L   C37     C38   single        1.519 0.020
02L   C40    H40    single        1.116 0.020
02L   C40    H40A   single        1.117 0.020
02L   C40    H40B   single        1.116 0.020
02L   C38    H38    single        1.117 0.020
02L   C38    H38A   single        1.117 0.020
02L   C38    H38B   single        1.116 0.020
02L   C39    H39    single        1.116 0.020
02L   C39    H39A   single        1.116 0.020
02L   C39    H39B   single        1.116 0.020
02L   C       OXT   single        1.358 0.020
02L   OXT    HXT    single        0.972 0.020
02L   N      H2     single        1.002 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
02L  HA       CA      CB          108.18 3.000
02L  HA       CA      N           108.02 3.000
02L   CB      CA      N           113.20 3.000
02L  HA       CA      C           106.39 3.000
02L   N       CA      C           113.05 3.000
02L   CB      CA      C           107.69 3.000
02L   OXT     C       O           117.39 3.000
02L   OXT     C       CA          114.50 3.000
02L   O       C       CA          128.12 3.000
02L  H2       N      H            109.22 3.000
02L  H2       N       CA          111.14 3.000
02L  H        N       CA          110.70 3.000
02L  HB3      CB     HB2          108.22 3.000
02L  HB3      CB      CG          106.92 3.000
02L  HB2      CB      CG          109.32 3.000
02L  HB3      CB      CA          108.43 3.000
02L  HB2      CB      CA          111.20 3.000
02L   CG      CB      CA          112.57 3.000
02L   ND2     CG      OD1         122.39 3.000
02L   OD1     CG      CB          119.35 3.000
02L   ND2     CG      CB          118.26 3.000
02L  HD21     ND2     C36         117.09 3.000
02L  HD21     ND2     CG          119.52 3.000
02L   C36     ND2     CG          123.39 3.000
02L  H36A     C36    H36          107.96 3.000
02L  H36A     C36     C37         107.58 3.000
02L  H36      C36     C37         108.05 3.000
02L  H36A     C36     ND2         108.23 3.000
02L  H36      C36     ND2         109.38 3.000
02L   C37     C36     ND2         115.41 3.000
02L   C39     C37     C38         109.16 3.000
02L   C38     C37     C40         109.89 3.000
02L   C39     C37     C40         109.09 3.000
02L   C38     C37     C36         110.59 3.000
02L   C39     C37     C36         107.00 3.000
02L   C40     C37     C36         111.04 3.000
02L  H40B     C40    H40A         108.54 3.000
02L  H40B     C40    H40          108.75 3.000
02L  H40A     C40    H40          107.97 3.000
02L  H40B     C40     C37         110.43 3.000
02L  H40A     C40     C37         110.03 3.000
02L  H40      C40     C37         111.05 3.000
02L  H38B     C38    H38A         108.33 3.000
02L  H38B     C38    H38          108.63 3.000
02L  H38A     C38    H38          108.64 3.000
02L  H38B     C38     C37         110.84 3.000
02L  H38A     C38     C37         110.03 3.000
02L  H38      C38     C37         110.31 3.000
02L  H39B     C39    H39A         108.57 3.000
02L  H39B     C39    H39          108.76 3.000
02L  H39A     C39    H39          108.57 3.000
02L  H39B     C39     C37         110.41 3.000
02L  H39A     C39     C37         110.05 3.000
02L  H39      C39     C37         110.43 3.000
02L  HXT      OXT     C           109.77 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
02L CONST_01       C36     ND2     CG      CB         -179.98   0.0 0
02L CONST_02       C36     ND2     CG      OD1          -0.07   0.0 0
02L CONST_03      HD21     ND2     CG      CB            0.05   0.0 0
02L CONST_04       HXT     OXT     C       CA          179.99   0.0 0
02L Var_01         ND2     CG      CB      CA           68.03  30.0 3
02L Var_02         C37     C36     ND2     CG         -138.09  30.0 3
02L Var_03         C40     C37     C36     ND2         -73.72  30.0 3
02L Var_04        H40      C40     C37     C36          71.55  30.0 3
02L Var_05        H39      C39     C37     C36          60.71  30.0 3
02L Var_06        H38      C38     C37     C36          52.73  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
02L 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
02L plan-1     CB 0.020
02L plan-1     CG 0.020
02L plan-1    OD1 0.020
02L plan-1    ND2 0.020
02L plan-1    C36 0.020
02L plan-1   HD21 0.020
02L plan-2     CA 0.020
02L plan-2      C 0.020
02L plan-2      O 0.020
02L plan-2    OXT 0.020
02L plan-2    HXT 0.020
