# 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 15:20:42 2012
#
#   Inital geometry file: a 59 line input string
#   Ligand name: 3-(2-oxo-2H-imidazol-4-yl)-L-alanine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](CC1=NC(=O)N=C1)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
OHI        OHI '3-(2-oxo-2H-imidazol-4-yl)-L-alanine' L-peptide 19 12 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_OHI
#
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
OHI         CE1    C   CR5   .          2.9653   -0.1899    0.5614
OHI         ND1    N   N     .          1.5276   -0.2197    0.9737
OHI         NE2    N   N     .          3.1138    0.6566   -0.6705
OHI         CD2    C   CR15  .          1.9170    1.0674   -0.9414
OHI         CG     C   CR5   .          0.9053    0.5167    0.0957
OHI         CB     C   CH2   .         -0.5338    0.8450    0.0034
OHI         CA     C   CH1   .         -1.4069   -0.4232    0.0676
OHI         N      N   NH2   .         -1.0929   -1.3578   -0.9834
OHI         C      C   C     .         -2.8662    0.0228    0.0830
OHI         O      O   O     .         -3.6824   -0.0047   -0.8420
OHI         OXT    O   OH1   .         -3.2940    0.5069    1.2786
OHI         O12    O   O     .          3.8782   -0.7650    1.1372
OHI        HD2     H   HCR5  .          1.6225    1.7121   -1.7747
OHI        HB1     H   HCH2  .         -0.8210    1.5105    0.8651
OHI        HB2     H   HCH2  .         -0.7276    1.4041   -0.9498
OHI        HA      H   HCH1  .         -1.2187   -0.9335    1.0626
OHI        HN1     H   HNH2  .         -1.5558   -2.2327   -0.8342
OHI        HN2     H   HNH2  .         -1.3429   -0.9970   -1.8830
OHI        HXT     H   HOH1  .         -4.2275    0.7696    1.2126
#
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
OHI   CE1     ND1   single        1.496 0.020
OHI   CE1     NE2   single        1.502 0.020
OHI   CE1     O12   double        1.223 0.020
OHI   ND1     CG    double        1.304 0.020
OHI   NE2     CD2   double        1.294 0.020
OHI   CD2     CG    single        1.550 0.020
OHI   CD2    HD2    single        1.094 0.020
OHI   CG      CB    single        1.479 0.020
OHI   CB      CA    single        1.541 0.020
OHI   CB     HB1    single        1.126 0.020
OHI   CB     HB2    single        1.122 0.020
OHI   CA      N     single        1.441 0.020
OHI   CA      C     single        1.526 0.020
OHI   CA     HA     single        1.134 0.020
OHI   N      HN1    single        1.001 0.020
OHI   N      HN2    single        1.001 0.020
OHI   C       O     double        1.234 0.020
OHI   C       OXT   single        1.359 0.020
OHI   OXT    HXT    single        0.972 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
OHI   O12     CE1     NE2         125.27 3.000
OHI   O12     CE1     ND1         125.33 3.000
OHI   NE2     CE1     ND1         109.41 3.000
OHI   CG      ND1     CE1         105.17 3.000
OHI   CD2     NE2     CE1         105.02 3.000
OHI  HD2      CD2     CG          122.91 3.000
OHI  HD2      CD2     NE2         126.55 3.000
OHI   CG      CD2     NE2         110.54 3.000
OHI   CB      CG      CD2         120.97 3.000
OHI   CB      CG      ND1         129.17 3.000
OHI   CD2     CG      ND1         109.86 3.000
OHI  HB2      CB     HB1          108.15 3.000
OHI  HB2      CB      CA          110.34 3.000
OHI  HB1      CB      CA          108.06 3.000
OHI  HB2      CB      CG          109.37 3.000
OHI  HB1      CB      CG          109.37 3.000
OHI   CA      CB      CG          111.47 3.000
OHI  HA       CA      C           106.34 3.000
OHI  HA       CA      N           108.18 3.000
OHI   C       CA      N           113.91 3.000
OHI  HA       CA      CB          108.23 3.000
OHI   C       CA      CB          107.56 3.000
OHI   N       CA      CB          112.33 3.000
OHI  HN2      N      HN1          109.48 3.000
OHI  HN2      N       CA          111.55 3.000
OHI  HN1      N       CA          110.94 3.000
OHI   OXT     C       O           117.33 3.000
OHI   OXT     C       CA          114.46 3.000
OHI   O       C       CA          128.20 3.000
OHI  HXT      OXT     C           109.81 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
OHI CONST_01       CD2     CG      ND1     CE1           0.00   0.0 0
OHI CONST_02       CD2     CG      ND1     CE1           0.00   0.0 0
OHI CONST_03       CG      CD2     NE2     CE1           0.00   0.0 0
OHI CONST_04       CG      CD2     NE2     CE1           0.00   0.0 0
OHI CONST_05       CD2     NE2     CE1     ND1           0.00   0.0 0
OHI CONST_06       NE2     CD2     CG      ND1          -0.00   0.0 0
OHI CONST_07       CG      ND1     CE1     NE2          -0.00   0.0 0
OHI CONST_08       CB      CG      ND1     CE1         180.00   0.0 0
OHI CONST_09       O12     CE1     NE2     CD2        -180.00   0.0 0
OHI CONST_10       O12     CE1     ND1     CG          180.00   0.0 0
OHI CONST_11       HD2     CD2     NE2     CE1         180.00   0.0 0
OHI CONST_12       HXT     OXT     C       CA          180.00   0.0 0
OHI Var_01         CA      CB      CG      ND1         -51.04  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
OHI chir_01   CA      CB      N       C     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
OHI plan-1    CE1 0.020
OHI plan-1    ND1 0.020
OHI plan-1    NE2 0.020
OHI plan-1    CD2 0.020
OHI plan-1     CG 0.020
OHI plan-1     CB 0.020
OHI plan-1    O12 0.020
OHI plan-1    HD2 0.020
OHI plan-2     CA 0.020
OHI plan-2      C 0.020
OHI plan-2      O 0.020
OHI plan-2    OXT 0.020
OHI plan-2    HXT 0.020
