#
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
T29      T29 'TRI166 (BIFUNCTIONAL BORONATE INHIBI' non-polymer        68  34 .
#
data_comp_T29
#
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
 T29           O15    O    O         0.000      0.000    0.000    0.000
 T29           C15    C    C         0.000      0.830    0.902    0.073
 T29           C16    C    CH2       0.000      2.287    0.560    0.167
 T29           H161   H    H         0.000      2.704    0.974    1.088
 T29           H162   H    H         0.000      2.819    0.975   -0.691
 T29           C17    C    CH3       0.000      2.438   -0.946    0.176
 T29           H173   H    H         0.000      1.921   -1.348    1.008
 T29           H172   H    H         0.000      2.033   -1.347   -0.717
 T29           H171   H    H         0.000      3.464   -1.198    0.242
 T29           N14    N    NH1       0.000      0.506    2.189    0.054
 T29           HN4    H    H         0.000      1.240    2.882    0.079
 T29           C12    C    CH1       0.000     -0.886    2.628   -0.004
 T29           H12    H    H         0.000     -0.894    3.727    0.011
 T29           C13    C    CH2       0.000     -1.651    2.135    1.226
 T29           H131   H    H         0.000     -1.636    1.043    1.231
 T29           H132   H    H         0.000     -2.683    2.483    1.157
 T29           C21    C    CR6       0.000     -1.032    2.649    2.490
 T29           C22    C    CR16      0.000     -1.447    3.856    3.037
 T29           H22    H    H         0.000     -2.231    4.428    2.555
 T29           C23    C    CR16      0.000     -0.858    4.330    4.201
 T29           H23    H    H         0.000     -1.182    5.275    4.621
 T29           C24    C    CR16      0.000      0.139    3.605    4.830
 T29           H24    H    H         0.000      0.594    3.979    5.739
 T29           C25    C    CR16      0.000      0.551    2.401    4.292
 T29           H25    H    H         0.000      1.334    1.829    4.777
 T29           C26    C    CR16      0.000     -0.038    1.927    3.133
 T29           H26    H    H         0.000      0.282    0.977    2.722
 T29           C11    C    C         0.000     -1.584    2.174   -1.273
 T29           O11    O    O         0.000     -1.218    1.124   -1.782
 T29           N10    N    N         0.000     -2.558    2.898   -1.826
 T29           C9C    C    CH2       0.000     -2.983    4.185   -1.255
 T29           H9C1   H    H         0.000     -2.235    4.964   -1.419
 T29           H9C2   H    H         0.000     -3.191    4.101   -0.186
 T29           C9B    C    CH2       0.000     -4.254    4.543   -1.990
 T29           H9B1   H    H         0.000     -4.195    5.563   -2.376
 T29           H9B2   H    H         0.000     -5.115    4.455   -1.325
 T29           C9A    C    CH2       0.000     -4.404    3.572   -3.145
 T29           H9A1   H    H         0.000     -4.298    4.101   -4.094
 T29           H9A2   H    H         0.000     -5.385    3.093   -3.105
 T29           C9     C    CH1       0.000     -3.304    2.505   -3.025
 T29           H9     H    H         0.000     -3.767    1.521   -2.860
 T29           C8     C    C         0.000     -2.560    2.494   -4.338
 T29           O8     O    O         0.000     -1.353    2.698   -4.319
 T29           N7     N    NH1       0.000     -3.228    2.267   -5.496
 T29           HN7    H    H         0.000     -4.219    2.080   -5.458
 T29           C6     C    CH1       0.000     -2.562    2.285   -6.795
 T29           H6     H    H         0.000     -1.527    1.938   -6.673
 T29           B      B    B         0.000     -2.550    3.774   -7.380
 T29           O1B    O    OH1       0.000     -1.218    4.467   -7.693
 T29           BHO1   H    H         0.000     -0.384    4.004   -7.536
 T29           O1A    O    OH1       0.000     -3.873    4.514   -7.663
 T29           AHO1   H    H         0.000     -3.859    5.415   -8.017
 T29           C5     C    CH2       0.000     -3.292    1.351   -7.756
 T29           H5_1   H    H         0.000     -4.320    1.702   -7.870
 T29           H5_2   H    H         0.000     -3.297    0.346   -7.330
 T29           C4     C    CH2       0.000     -2.609    1.324   -9.119
 T29           H4_1   H    H         0.000     -1.582    0.976   -8.990
 T29           H4_2   H    H         0.000     -2.600    2.336   -9.528
 T29           C3     C    CH2       0.000     -3.346    0.393  -10.076
 T29           H3_1   H    H         0.000     -4.375    0.737  -10.204
 T29           H3_2   H    H         0.000     -3.351   -0.621   -9.671
 T29           S2     S    S2        0.000     -2.523    0.401  -11.636
 T29           C1     C    C         0.000     -3.490   -0.664  -12.493
 T29           N1B    N    NH2       0.000     -3.202   -0.946  -13.759
 T29           HN12   H    H         0.000     -2.402   -0.519  -14.201
 T29           HN11   H    H         0.000     -3.784   -1.588  -14.276
 T29           N1A    N    N         0.000     -4.494   -1.210  -11.965
 T29           HN1    H    H         0.000     -5.030   -1.813  -12.473
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
 T29      O15    n/a    C15    START
 T29      C15    O15    N14    .
 T29      C16    C15    C17    .
 T29      H161   C16    .      .
 T29      H162   C16    .      .
 T29      C17    C16    H171   .
 T29      H173   C17    .      .
 T29      H172   C17    .      .
 T29      H171   C17    .      .
 T29      N14    C15    C12    .
 T29      HN4    N14    .      .
 T29      C12    N14    C11    .
 T29      H12    C12    .      .
 T29      C13    C12    C21    .
 T29      H131   C13    .      .
 T29      H132   C13    .      .
 T29      C21    C13    C22    .
 T29      C22    C21    C23    .
 T29      H22    C22    .      .
 T29      C23    C22    C24    .
 T29      H23    C23    .      .
 T29      C24    C23    C25    .
 T29      H24    C24    .      .
 T29      C25    C24    C26    .
 T29      H25    C25    .      .
 T29      C26    C25    H26    .
 T29      H26    C26    .      .
 T29      C11    C12    N10    .
 T29      O11    C11    .      .
 T29      N10    C11    C9C    .
 T29      C9C    N10    C9B    .
 T29      H9C1   C9C    .      .
 T29      H9C2   C9C    .      .
 T29      C9B    C9C    C9A    .
 T29      H9B1   C9B    .      .
 T29      H9B2   C9B    .      .
 T29      C9A    C9B    C9     .
 T29      H9A1   C9A    .      .
 T29      H9A2   C9A    .      .
 T29      C9     C9A    C8     .
 T29      H9     C9     .      .
 T29      C8     C9     N7     .
 T29      O8     C8     .      .
 T29      N7     C8     C6     .
 T29      HN7    N7     .      .
 T29      C6     N7     C5     .
 T29      H6     C6     .      .
 T29      B      C6     O1A    .
 T29      O1B    B      BHO1   .
 T29      BHO1   O1B    .      .
 T29      O1A    B      AHO1   .
 T29      AHO1   O1A    .      .
 T29      C5     C6     C4     .
 T29      H5_1   C5     .      .
 T29      H5_2   C5     .      .
 T29      C4     C5     C3     .
 T29      H4_1   C4     .      .
 T29      H4_2   C4     .      .
 T29      C3     C4     S2     .
 T29      H3_1   C3     .      .
 T29      H3_2   C3     .      .
 T29      S2     C3     C1     .
 T29      C1     S2     N1A    .
 T29      N1B    C1     HN11   .
 T29      HN12   N1B    .      .
 T29      HN11   N1B    .      .
 T29      N1A    C1     HN1    .
 T29      HN1    N1A    .      END
 T29      C9     N10    .    ADD
 T29      C21    C26    .    ADD
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
 T29      N1A    C1        double      1.260    0.020
 T29      HN1    N1A       single      0.954    0.020
 T29      N1B    C1        single      1.332    0.020
 T29      HN11   N1B       single      1.010    0.020
 T29      HN12   N1B       single      1.010    0.020
 T29      C1     S2        single      1.665    0.020
 T29      S2     C3        single      1.762    0.020
 T29      C3     C4        single      1.524    0.020
 T29      H3_1   C3        single      1.092    0.020
 T29      H3_2   C3        single      1.092    0.020
 T29      C4     C5        single      1.524    0.020
 T29      H4_1   C4        single      1.092    0.020
 T29      H4_2   C4        single      1.092    0.020
 T29      C5     C6        single      1.524    0.020
 T29      H5_1   C5        single      1.092    0.020
 T29      H5_2   C5        single      1.092    0.020
 T29      B      C6        single      1.600    0.020
 T29      C6     N7        single      1.450    0.020
 T29      H6     C6        single      1.099    0.020
 T29      O1A    B         single      1.535    0.020
 T29      O1B    B         single      1.535    0.020
 T29      AHO1   O1A       single      0.967    0.020
 T29      BHO1   O1B       single      0.967    0.020
 T29      N7     C8        single      1.330    0.020
 T29      HN7    N7        single      1.010    0.020
 T29      O8     C8        double      1.220    0.020
 T29      C8     C9        single      1.500    0.020
 T29      C9     C9A       single      1.524    0.020
 T29      C9     N10       single      1.455    0.020
 T29      H9     C9        single      1.099    0.020
 T29      C9A    C9B       single      1.524    0.020
 T29      H9A1   C9A       single      1.092    0.020
 T29      H9A2   C9A       single      1.092    0.020
 T29      C9B    C9C       single      1.524    0.020
 T29      H9B1   C9B       single      1.092    0.020
 T29      H9B2   C9B       single      1.092    0.020
 T29      C9C    N10       single      1.455    0.020
 T29      H9C1   C9C       single      1.092    0.020
 T29      H9C2   C9C       single      1.092    0.020
 T29      N10    C11       single      1.330    0.020
 T29      O11    C11       double      1.220    0.020
 T29      C11    C12       single      1.500    0.020
 T29      C13    C12       single      1.524    0.020
 T29      C12    N14       single      1.450    0.020
 T29      H12    C12       single      1.099    0.020
 T29      C21    C13       single      1.511    0.020
 T29      H131   C13       single      1.092    0.020
 T29      H132   C13       single      1.092    0.020
 T29      C22    C21       double      1.390    0.020
 T29      C21    C26       single      1.390    0.020
 T29      C23    C22       single      1.390    0.020
 T29      H22    C22       single      1.083    0.020
 T29      C24    C23       double      1.390    0.020
 T29      H23    C23       single      1.083    0.020
 T29      C25    C24       single      1.390    0.020
 T29      H24    C24       single      1.083    0.020
 T29      C26    C25       double      1.390    0.020
 T29      H25    C25       single      1.083    0.020
 T29      H26    C26       single      1.083    0.020
 T29      N14    C15       single      1.330    0.020
 T29      HN4    N14       single      1.010    0.020
 T29      C15    O15       double      1.220    0.020
 T29      C16    C15       single      1.510    0.020
 T29      C17    C16       single      1.513    0.020
 T29      H161   C16       single      1.092    0.020
 T29      H162   C16       single      1.092    0.020
 T29      H171   C17       single      1.059    0.020
 T29      H172   C17       single      1.059    0.020
 T29      H173   C17       single      1.059    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
 T29      O15    C15    C16     120.500    3.000
 T29      O15    C15    N14     123.000    3.000
 T29      C16    C15    N14     116.500    3.000
 T29      C15    C16    H161    109.470    3.000
 T29      C15    C16    H162    109.470    3.000
 T29      C15    C16    C17     109.500    3.000
 T29      H161   C16    H162    107.900    3.000
 T29      H161   C16    C17     109.470    3.000
 T29      H162   C16    C17     109.470    3.000
 T29      C16    C17    H173    109.470    3.000
 T29      C16    C17    H172    109.470    3.000
 T29      C16    C17    H171    109.470    3.000
 T29      H173   C17    H172    109.470    3.000
 T29      H173   C17    H171    109.470    3.000
 T29      H172   C17    H171    109.470    3.000
 T29      C15    N14    HN4     120.000    3.000
 T29      C15    N14    C12     121.500    3.000
 T29      HN4    N14    C12     118.500    3.000
 T29      N14    C12    H12     108.550    3.000
 T29      N14    C12    C13     110.000    3.000
 T29      N14    C12    C11     111.600    3.000
 T29      H12    C12    C13     108.340    3.000
 T29      H12    C12    C11     108.810    3.000
 T29      C13    C12    C11     109.470    3.000
 T29      C12    C13    H131    109.470    3.000
 T29      C12    C13    H132    109.470    3.000
 T29      C12    C13    C21     109.470    3.000
 T29      H131   C13    H132    107.900    3.000
 T29      H131   C13    C21     109.470    3.000
 T29      H132   C13    C21     109.470    3.000
 T29      C13    C21    C22     120.000    3.000
 T29      C13    C21    C26     120.000    3.000
 T29      C22    C21    C26     120.000    3.000
 T29      C21    C22    H22     120.000    3.000
 T29      C21    C22    C23     120.000    3.000
 T29      H22    C22    C23     120.000    3.000
 T29      C22    C23    H23     120.000    3.000
 T29      C22    C23    C24     120.000    3.000
 T29      H23    C23    C24     120.000    3.000
 T29      C23    C24    H24     120.000    3.000
 T29      C23    C24    C25     120.000    3.000
 T29      H24    C24    C25     120.000    3.000
 T29      C24    C25    H25     120.000    3.000
 T29      C24    C25    C26     120.000    3.000
 T29      H25    C25    C26     120.000    3.000
 T29      C25    C26    H26     120.000    3.000
 T29      C25    C26    C21     120.000    3.000
 T29      H26    C26    C21     120.000    3.000
 T29      C12    C11    O11     120.500    3.000
 T29      C12    C11    N10     116.500    3.000
 T29      O11    C11    N10     123.000    3.000
 T29      C11    N10    C9C     127.000    3.000
 T29      C11    N10    C9      121.000    3.000
 T29      C9C    N10    C9      112.000    3.000
 T29      N10    C9C    H9C1    109.470    3.000
 T29      N10    C9C    H9C2    109.470    3.000
 T29      N10    C9C    C9B     105.000    3.000
 T29      H9C1   C9C    H9C2    107.900    3.000
 T29      H9C1   C9C    C9B     109.470    3.000
 T29      H9C2   C9C    C9B     109.470    3.000
 T29      C9C    C9B    H9B1    109.470    3.000
 T29      C9C    C9B    H9B2    109.470    3.000
 T29      C9C    C9B    C9A     111.000    3.000
 T29      H9B1   C9B    H9B2    107.900    3.000
 T29      H9B1   C9B    C9A     109.470    3.000
 T29      H9B2   C9B    C9A     109.470    3.000
 T29      C9B    C9A    H9A1    109.470    3.000
 T29      C9B    C9A    H9A2    109.470    3.000
 T29      C9B    C9A    C9      111.000    3.000
 T29      H9A1   C9A    H9A2    107.900    3.000
 T29      H9A1   C9A    C9      109.470    3.000
 T29      H9A2   C9A    C9      109.470    3.000
 T29      C9A    C9     H9      108.340    3.000
 T29      C9A    C9     C8      109.470    3.000
 T29      C9A    C9     N10     105.000    3.000
 T29      H9     C9     C8      108.810    3.000
 T29      H9     C9     N10     109.470    3.000
 T29      C8     C9     N10     111.600    3.000
 T29      C9     C8     O8      120.500    3.000
 T29      C9     C8     N7      116.500    3.000
 T29      O8     C8     N7      123.000    3.000
 T29      C8     N7     HN7     120.000    3.000
 T29      C8     N7     C6      121.500    3.000
 T29      HN7    N7     C6      118.500    3.000
 T29      N7     C6     H6      108.550    3.000
 T29      N7     C6     B       109.500    3.000
 T29      N7     C6     C5      110.000    3.000
 T29      H6     C6     B       109.470    3.000
 T29      H6     C6     C5      108.340    3.000
 T29      B      C6     C5      109.470    3.000
 T29      C6     B      O1B     120.000    3.000
 T29      C6     B      O1A     120.000    3.000
 T29      O1B    B      O1A     120.000    3.000
 T29      B      O1B    BHO1    120.000    3.000
 T29      B      O1A    AHO1    120.000    3.000
 T29      C6     C5     H5_1    109.470    3.000
 T29      C6     C5     H5_2    109.470    3.000
 T29      C6     C5     C4      111.000    3.000
 T29      H5_1   C5     H5_2    107.900    3.000
 T29      H5_1   C5     C4      109.470    3.000
 T29      H5_2   C5     C4      109.470    3.000
 T29      C5     C4     H4_1    109.470    3.000
 T29      C5     C4     H4_2    109.470    3.000
 T29      C5     C4     C3      111.000    3.000
 T29      H4_1   C4     H4_2    107.900    3.000
 T29      H4_1   C4     C3      109.470    3.000
 T29      H4_2   C4     C3      109.470    3.000
 T29      C4     C3     H3_1    109.470    3.000
 T29      C4     C3     H3_2    109.470    3.000
 T29      C4     C3     S2      109.500    3.000
 T29      H3_1   C3     H3_2    107.900    3.000
 T29      H3_1   C3     S2      109.500    3.000
 T29      H3_2   C3     S2      109.500    3.000
 T29      C3     S2     C1       99.997    3.000
 T29      S2     C1     N1B     120.000    3.000
 T29      S2     C1     N1A     120.000    3.000
 T29      N1B    C1     N1A     120.000    3.000
 T29      C1     N1B    HN12    120.000    3.000
 T29      C1     N1B    HN11    120.000    3.000
 T29      HN12   N1B    HN11    120.000    3.000
 T29      C1     N1A    HN1     120.000    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
 T29      var_1    O15    C15    C16    C17       -0.020   20.000   3
 T29      var_2    C15    C16    C17    H171     179.980   20.000   3
 T29      CONST_1  O15    C15    N14    C12        0.000    0.000   0
 T29      var_3    C15    N14    C12    C11      -59.998   20.000   3
 T29      var_4    N14    C12    C13    C21       60.000   20.000   3
 T29      var_5    C12    C13    C21    C22       90.001   20.000   2
 T29      CONST_2  C13    C21    C26    C25      180.000    0.000   0
 T29      CONST_3  C13    C21    C22    C23      180.000    0.000   0
 T29      CONST_4  C21    C22    C23    C24        0.000    0.000   0
 T29      CONST_5  C22    C23    C24    C25        0.000    0.000   0
 T29      CONST_6  C23    C24    C25    C26        0.000    0.000   0
 T29      CONST_7  C24    C25    C26    C21        0.000    0.000   0
 T29      var_6    N14    C12    C11    N10     -150.003   20.000   3
 T29      CONST_8  C12    C11    N10    C9C        0.000    0.000   0
 T29      var_7    C11    N10    C9C    C9B     -150.000   20.000   1
 T29      var_8    N10    C9C    C9B    C9A      -30.000   20.000   3
 T29      var_9    C9C    C9B    C9A    C9        30.000   20.000   3
 T29      var_10   C9B    C9A    C9     C8      -150.000   20.000   3
 T29      var_11   C9A    C9     N10    C11      180.000   20.000   3
 T29      var_12   C9A    C9     C8     N7       -61.455   20.000   3
 T29      CONST_9  C9     C8     N7     C6       180.000    0.000   0
 T29      var_13   C8     N7     C6     C5       150.001   20.000   3
 T29      var_14   N7     C6     B      O1A      -60.006   20.000   1
 T29      var_15   C6     B      O1B    BHO1       0.000   20.000   1
 T29      var_16   C6     B      O1A    AHO1     180.000   20.000   1
 T29      var_17   N7     C6     C5     C4       180.000   20.000   3
 T29      var_18   C6     C5     C4     C3       180.000   20.000   3
 T29      var_19   C5     C4     C3     S2       179.980   20.000   3
 T29      var_20   C4     C3     S2     C1      -179.980   20.000   1
 T29      var_21   C3     S2     C1     N1A        0.020   20.000   1
 T29      CONST_10 S2     C1     N1B    HN11     180.000    0.000   0
 T29      CONST_11 S2     C1     N1A    HN1      180.000    0.000   0
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
 T29      chir_01  C6     C5     B      N7        negativ
 T29      chir_02  C9     C8     C9A    N10       positiv
 T29      chir_03  C12    C11    C13    N14       negativ
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
 T29      plan-1    N1A       0.020
 T29      plan-1    C1        0.020
 T29      plan-1    HN1       0.020
 T29      plan-1    N1B       0.020
 T29      plan-1    S2        0.020
 T29      plan-1    HN12      0.020
 T29      plan-1    HN11      0.020
 T29      plan-2    N1B       0.020
 T29      plan-2    C1        0.020
 T29      plan-2    HN11      0.020
 T29      plan-2    HN12      0.020
 T29      plan-3    N7        0.020
 T29      plan-3    C6        0.020
 T29      plan-3    C8        0.020
 T29      plan-3    HN7       0.020
 T29      plan-4    C8        0.020
 T29      plan-4    N7        0.020
 T29      plan-4    O8        0.020
 T29      plan-4    C9        0.020
 T29      plan-4    HN7       0.020
 T29      plan-5    N10       0.020
 T29      plan-5    C9        0.020
 T29      plan-5    C9C       0.020
 T29      plan-5    C11       0.020
 T29      plan-6    C11       0.020
 T29      plan-6    N10       0.020
 T29      plan-6    O11       0.020
 T29      plan-6    C12       0.020
 T29      plan-7    C21       0.020
 T29      plan-7    C13       0.020
 T29      plan-7    C22       0.020
 T29      plan-7    C26       0.020
 T29      plan-7    C23       0.020
 T29      plan-7    C24       0.020
 T29      plan-7    C25       0.020
 T29      plan-7    H22       0.020
 T29      plan-7    H23       0.020
 T29      plan-7    H24       0.020
 T29      plan-7    H25       0.020
 T29      plan-7    H26       0.020
 T29      plan-8    N14       0.020
 T29      plan-8    C12       0.020
 T29      plan-8    C15       0.020
 T29      plan-8    HN4       0.020
 T29      plan-9    C15       0.020
 T29      plan-9    N14       0.020
 T29      plan-9    O15       0.020
 T29      plan-9    C16       0.020
 T29      plan-9    HN4       0.020
