#
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
T16      T16 'BOROLOG2                            ' non-polymer        67  35 .
#
data_comp_T16
#
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.tx
_chem_comp_atom.ty
_chem_comp_atom.tz
 T16           O17    O    O         0.000      0.000    0.000    0.000
 T16           C17    C    C1        0.000      1.003    0.704   -0.001
 T16           H17    H    H         0.000      2.000    0.297    0.003
 T16           C16    C    CH2       0.000      0.725    2.197   -0.007
 T16           H161   H    H         0.000      0.074    2.454    0.831
 T16           H162   H    H         0.000      0.237    2.476   -0.943
 T16           C15    C    CH2       0.000      2.033    2.942    0.122
 T16           H151   H    H         0.000      2.709    2.609   -0.669
 T16           H152   H    H         0.000      2.474    2.714    1.095
 T16           C14    C    CH2       0.000      1.810    4.440    0.003
 T16           H141   H    H         0.000      1.108    4.782    0.766
 T16           H142   H    H         0.000      1.421    4.689   -0.986
 T16           C13    C    C         0.000      3.142    5.113    0.205
 T16           O13    O    O         0.000      4.128    4.419    0.465
 T16           N12    N    NH1       0.000      3.095    6.456    0.044
 T16           HN2    H    H         0.000      2.216    6.914   -0.152
 T16           C10    C    CH1       0.000      4.312    7.233    0.155
 T16           H10    H    H         0.000      5.111    6.787   -0.454
 T16           C11    C    CH2       0.000      4.624    7.077    1.652
 T16           H111   H    H         0.000      4.650    6.026    1.945
 T16           H112   H    H         0.000      3.894    7.608    2.267
 T16           C21    C    CR6       0.000      6.099    7.739    1.863
 T16           C22    C    CR16      0.000      6.907    8.051    3.156
 T16           H_22   H    H         0.000      6.384    7.723    4.046
 T16           C23    C    CR16      0.000      8.201    8.680    3.481
 T16           H23    H    H         0.000      8.572    8.822    4.489
 T16           C24    C    CR16      0.000      8.876    9.063    2.352
 T16           H24    H    H         0.000      9.819    9.590    2.436
 T16           C25    C    CR16      0.000      8.312    8.753    1.011
 T16           H25    H    H         0.000      8.930    9.024    0.164
 T16           C26    C    CR16      0.000      6.959    8.095    0.676
 T16           H26    H    H         0.000      6.647    7.902   -0.343
 T16           C9     C    C         0.000      4.214    8.703   -0.100
 T16           O9     O    O         0.000      3.205    9.171   -0.601
 T16           N8     N    N         0.000      5.209    9.488    0.187
 T16           C7C    C    CH2       0.000      5.212   10.894   -0.052
 T16           H7C1   H    H         0.000      4.543   11.367    0.671
 T16           H7C2   H    H         0.000      4.838   11.072   -1.062
 T16           C7B    C    CH2       0.000      6.579   11.472    0.082
 T16           H7B1   H    H         0.000      6.590   12.326    0.761
 T16           H7B2   H    H         0.000      6.986   11.772   -0.886
 T16           C7A    C    CH2       0.000      7.395   10.387    0.643
 T16           H7A1   H    H         0.000      7.724   10.597    1.663
 T16           H7A2   H    H         0.000      8.263   10.154    0.022
 T16           C7     C    CH1       0.000      6.376    9.121    0.650
 T16           H7     H    H         0.000      6.785    8.276    0.078
 T16           C6     C    C         0.000      6.234    8.760    2.180
 T16           O6     O    O         0.000      6.584    9.648    3.024
 T16           N5     N    NH1       0.000      5.736    7.453    2.638
 T16           HN5    H    H         0.000      5.520    6.820    1.881
 T16           C4     C    CH1       0.000      5.476    6.853    4.019
 T16           H4     H    H         0.000      6.392    6.427    4.450
 T16           B      B    B         0.000      4.947    8.161    4.891
 T16           O1B    O    OH1       0.000      4.832    9.624    4.344
 T16           BHO1   H    H         0.000      4.445   10.327    4.893
 T16           O1A    O    OH1       0.000      4.707    7.992    6.383
 T16           AHO1   H    H         0.000      4.469    8.758    6.920
 T16           C3     C    CH2       0.000      4.366    5.755    3.828
 T16           H31    H    H         0.000      4.619    5.017    3.063
 T16           H32    H    H         0.000      3.380    6.172    3.616
 T16           C2     C    CH2       0.000      4.354    5.096    5.176
 T16           H21    H    H         0.000      4.203    5.824    5.976
 T16           H22    H    H         0.000      5.277    4.542    5.360
 T16           C1     C    CH1       0.000      3.180    4.130    5.138
 T16           H1     H    H         0.000      3.317    3.382    4.345
 T16           BR1    BR   BR        0.000      1.402    5.072    4.934
 T16           BR2    BR   BR        0.000      3.175    3.252    6.957
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
 T16      O17    n/a    C17    START
 T16      C17    O17    C16    .
 T16      H17    C17    .      .
 T16      C16    C17    C15    .
 T16      H161   C16    .      .
 T16      H162   C16    .      .
 T16      C15    C16    C14    .
 T16      H151   C15    .      .
 T16      H152   C15    .      .
 T16      C14    C15    C13    .
 T16      H141   C14    .      .
 T16      H142   C14    .      .
 T16      C13    C14    N12    .
 T16      O13    C13    .      .
 T16      N12    C13    C10    .
 T16      HN2    N12    .      .
 T16      C10    N12    C9     .
 T16      H10    C10    .      .
 T16      C11    C10    C21    .
 T16      H111   C11    .      .
 T16      H112   C11    .      .
 T16      C21    C11    C22    .
 T16      C22    C21    C23    .
 T16      H_22   C22    .      .
 T16      C23    C22    C24    .
 T16      H23    C23    .      .
 T16      C24    C23    C25    .
 T16      H24    C24    .      .
 T16      C25    C24    C26    .
 T16      H25    C25    .      .
 T16      C26    C25    H26    .
 T16      H26    C26    .      .
 T16      C9     C10    N8     .
 T16      O9     C9     .      .
 T16      N8     C9     C7C    .
 T16      C7C    N8     C7B    .
 T16      H7C1   C7C    .      .
 T16      H7C2   C7C    .      .
 T16      C7B    C7C    C7A    .
 T16      H7B1   C7B    .      .
 T16      H7B2   C7B    .      .
 T16      C7A    C7B    C7     .
 T16      H7A1   C7A    .      .
 T16      H7A2   C7A    .      .
 T16      C7     C7A    C6     .
 T16      H7     C7     .      .
 T16      C6     C7     N5     .
 T16      O6     C6     .      .
 T16      N5     C6     C4     .
 T16      HN5    N5     .      .
 T16      C4     N5     C3     .
 T16      H4     C4     .      .
 T16      B      C4     O1A    .
 T16      O1B    B      BHO1   .
 T16      BHO1   O1B    .      .
 T16      O1A    B      AHO1   .
 T16      AHO1   O1A    .      .
 T16      C3     C4     C2     .
 T16      H31    C3     .      .
 T16      H32    C3     .      .
 T16      C2     C3     C1     .
 T16      H21    C2     .      .
 T16      H22    C2     .      .
 T16      C1     C2     BR2    .
 T16      H1     C1     .      .
 T16      BR1    C1     .      .
 T16      BR2    C1     .      END
 T16      C7     N8     .    ADD
 T16      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
 T16      BR1    C1        single      2.015    0.020
 T16      BR2    C1        single      2.015    0.020
 T16      C1     C2        single      1.524    0.020
 T16      H1     C1        single      1.099    0.020
 T16      C2     C3        single      1.524    0.020
 T16      H21    C2        single      1.092    0.020
 T16      H22    C2        single      1.092    0.020
 T16      C3     C4        single      1.524    0.020
 T16      H31    C3        single      1.092    0.020
 T16      H32    C3        single      1.092    0.020
 T16      B      C4        single      1.600    0.020
 T16      C4     N5        single      1.450    0.020
 T16      H4     C4        single      1.099    0.020
 T16      O1A    B         single      1.535    0.020
 T16      O1B    B         single      1.535    0.020
 T16      AHO1   O1A       single      0.967    0.020
 T16      BHO1   O1B       single      0.967    0.020
 T16      N5     C6        single      1.330    0.020
 T16      HN5    N5        single      1.010    0.020
 T16      O6     C6        double      1.220    0.020
 T16      C6     C7        single      1.500    0.020
 T16      C7     C7A       single      1.524    0.020
 T16      C7     N8        single      1.455    0.020
 T16      H7     C7        single      1.099    0.020
 T16      C7A    C7B       single      1.524    0.020
 T16      H7A1   C7A       single      1.092    0.020
 T16      H7A2   C7A       single      1.092    0.020
 T16      C7B    C7C       single      1.524    0.020
 T16      H7B1   C7B       single      1.092    0.020
 T16      H7B2   C7B       single      1.092    0.020
 T16      C7C    N8        single      1.455    0.020
 T16      H7C1   C7C       single      1.092    0.020
 T16      H7C2   C7C       single      1.092    0.020
 T16      N8     C9        single      1.330    0.020
 T16      O9     C9        double      1.220    0.020
 T16      C9     C10       single      1.500    0.020
 T16      C10    N12       single      1.450    0.020
 T16      C11    C10       single      1.524    0.020
 T16      H10    C10       single      1.099    0.020
 T16      N12    C13       single      1.330    0.020
 T16      HN2    N12       single      1.010    0.020
 T16      C21    C11       single      1.511    0.020
 T16      H111   C11       single      1.092    0.020
 T16      H112   C11       single      1.092    0.020
 T16      C22    C21       double      1.390    0.020
 T16      C21    C26       single      1.390    0.020
 T16      C23    C22       single      1.390    0.020
 T16      H_22   C22       single      1.083    0.020
 T16      C24    C23       double      1.390    0.020
 T16      H23    C23       single      1.083    0.020
 T16      C25    C24       single      1.390    0.020
 T16      H24    C24       single      1.083    0.020
 T16      C26    C25       double      1.390    0.020
 T16      H25    C25       single      1.083    0.020
 T16      H26    C26       single      1.083    0.020
 T16      O13    C13       double      1.220    0.020
 T16      C13    C14       single      1.510    0.020
 T16      C14    C15       single      1.524    0.020
 T16      H141   C14       single      1.092    0.020
 T16      H142   C14       single      1.092    0.020
 T16      C15    C16       single      1.524    0.020
 T16      H151   C15       single      1.092    0.020
 T16      H152   C15       single      1.092    0.020
 T16      C16    C17       single      1.510    0.020
 T16      H161   C16       single      1.092    0.020
 T16      H162   C16       single      1.092    0.020
 T16      C17    O17       double      1.220    0.020
 T16      H17    C17       single      1.077    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
 T16      O17    C17    H17     123.000    3.000
 T16      O17    C17    C16     120.500    3.000
 T16      H17    C17    C16     120.000    3.000
 T16      C17    C16    H161    109.470    3.000
 T16      C17    C16    H162    109.470    3.000
 T16      C17    C16    C15     109.470    3.000
 T16      H161   C16    H162    107.900    3.000
 T16      H161   C16    C15     109.470    3.000
 T16      H162   C16    C15     109.470    3.000
 T16      C16    C15    H151    109.470    3.000
 T16      C16    C15    H152    109.470    3.000
 T16      C16    C15    C14     111.000    3.000
 T16      H151   C15    H152    107.900    3.000
 T16      H151   C15    C14     109.470    3.000
 T16      H152   C15    C14     109.470    3.000
 T16      C15    C14    H141    109.470    3.000
 T16      C15    C14    H142    109.470    3.000
 T16      C15    C14    C13     109.470    3.000
 T16      H141   C14    H142    107.900    3.000
 T16      H141   C14    C13     109.470    3.000
 T16      H142   C14    C13     109.470    3.000
 T16      C14    C13    O13     120.500    3.000
 T16      C14    C13    N12     116.500    3.000
 T16      O13    C13    N12     123.000    3.000
 T16      C13    N12    HN2     120.000    3.000
 T16      C13    N12    C10     121.500    3.000
 T16      HN2    N12    C10     118.500    3.000
 T16      N12    C10    H10     108.550    3.000
 T16      N12    C10    C11     110.000    3.000
 T16      N12    C10    C9      111.600    3.000
 T16      H10    C10    C11     108.340    3.000
 T16      H10    C10    C9      108.810    3.000
 T16      C11    C10    C9      109.470    3.000
 T16      C10    C11    H111    109.470    3.000
 T16      C10    C11    H112    109.470    3.000
 T16      C10    C11    C21     109.470    3.000
 T16      H111   C11    H112    107.900    3.000
 T16      H111   C11    C21     109.470    3.000
 T16      H112   C11    C21     109.470    3.000
 T16      C11    C21    C22     120.000    3.000
 T16      C11    C21    C26     120.000    3.000
 T16      C22    C21    C26     120.000    3.000
 T16      C21    C22    H_22    120.000    3.000
 T16      C21    C22    C23     120.000    3.000
 T16      H_22   C22    C23     120.000    3.000
 T16      C22    C23    H23     120.000    3.000
 T16      C22    C23    C24     120.000    3.000
 T16      H23    C23    C24     120.000    3.000
 T16      C23    C24    H24     120.000    3.000
 T16      C23    C24    C25     120.000    3.000
 T16      H24    C24    C25     120.000    3.000
 T16      C24    C25    H25     120.000    3.000
 T16      C24    C25    C26     120.000    3.000
 T16      H25    C25    C26     120.000    3.000
 T16      C25    C26    H26     120.000    3.000
 T16      C25    C26    C21     120.000    3.000
 T16      H26    C26    C21     120.000    3.000
 T16      C10    C9     O9      120.500    3.000
 T16      C10    C9     N8      116.500    3.000
 T16      O9     C9     N8      123.000    3.000
 T16      C9     N8     C7C     127.000    3.000
 T16      C9     N8     C7      121.000    3.000
 T16      C7C    N8     C7      112.000    3.000
 T16      N8     C7C    H7C1    109.470    3.000
 T16      N8     C7C    H7C2    109.470    3.000
 T16      N8     C7C    C7B     105.000    3.000
 T16      H7C1   C7C    H7C2    107.900    3.000
 T16      H7C1   C7C    C7B     109.470    3.000
 T16      H7C2   C7C    C7B     109.470    3.000
 T16      C7C    C7B    H7B1    109.470    3.000
 T16      C7C    C7B    H7B2    109.470    3.000
 T16      C7C    C7B    C7A     111.000    3.000
 T16      H7B1   C7B    H7B2    107.900    3.000
 T16      H7B1   C7B    C7A     109.470    3.000
 T16      H7B2   C7B    C7A     109.470    3.000
 T16      C7B    C7A    H7A1    109.470    3.000
 T16      C7B    C7A    H7A2    109.470    3.000
 T16      C7B    C7A    C7      111.000    3.000
 T16      H7A1   C7A    H7A2    107.900    3.000
 T16      H7A1   C7A    C7      109.470    3.000
 T16      H7A2   C7A    C7      109.470    3.000
 T16      C7A    C7     H7      108.340    3.000
 T16      C7A    C7     C6      109.470    3.000
 T16      C7A    C7     N8      105.000    3.000
 T16      H7     C7     C6      108.810    3.000
 T16      H7     C7     N8      109.470    3.000
 T16      C6     C7     N8      111.600    3.000
 T16      C7     C6     O6      120.500    3.000
 T16      C7     C6     N5      116.500    3.000
 T16      O6     C6     N5      123.000    3.000
 T16      C6     N5     HN5     120.000    3.000
 T16      C6     N5     C4      121.500    3.000
 T16      HN5    N5     C4      118.500    3.000
 T16      N5     C4     H4      108.550    3.000
 T16      N5     C4     B       109.500    3.000
 T16      N5     C4     C3      110.000    3.000
 T16      H4     C4     B       109.470    3.000
 T16      H4     C4     C3      108.340    3.000
 T16      B      C4     C3      109.470    3.000
 T16      C4     B      O1B     120.000    3.000
 T16      C4     B      O1A     120.000    3.000
 T16      O1B    B      O1A     120.000    3.000
 T16      B      O1B    BHO1    120.000    3.000
 T16      B      O1A    AHO1    120.000    3.000
 T16      C4     C3     H31     109.470    3.000
 T16      C4     C3     H32     109.470    3.000
 T16      C4     C3     C2      111.000    3.000
 T16      H31    C3     H32     107.900    3.000
 T16      H31    C3     C2      109.470    3.000
 T16      H32    C3     C2      109.470    3.000
 T16      C3     C2     H21     109.470    3.000
 T16      C3     C2     H22     109.470    3.000
 T16      C3     C2     C1      111.000    3.000
 T16      H21    C2     H22     107.900    3.000
 T16      H21    C2     C1      109.470    3.000
 T16      H22    C2     C1      109.470    3.000
 T16      C2     C1     H1      108.340    3.000
 T16      C2     C1     BR1     109.500    3.000
 T16      C2     C1     BR2     109.500    3.000
 T16      H1     C1     BR1     109.500    3.000
 T16      H1     C1     BR2     109.500    3.000
 T16      BR1    C1     BR2     109.500    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
 T16      var_1    O17    C17    C16    C15      175.000   20.000   1
 T16      var_2    C17    C16    C15    C14      175.000   20.000   3
 T16      var_3    C16    C15    C14    C13      175.000   20.000   3
 T16      var_4    C15    C14    C13    N12      175.000   20.000   3
 T16      CONST_1  C14    C13    N12    C10      180.000    0.000   0
 T16      var_5    C13    N12    C10    C9       175.000   20.000   3
 T16      var_6    N12    C10    C11    C21      175.000   20.000   3
 T16      var_7    C10    C11    C21    C22      175.000   20.000   2
 T16      CONST_2  C11    C21    C26    C25      180.000    0.000   0
 T16      CONST_3  C11    C21    C22    C23      180.000    0.000   0
 T16      CONST_4  C21    C22    C23    C24        0.000    0.000   0
 T16      CONST_5  C22    C23    C24    C25        0.000    0.000   0
 T16      CONST_6  C23    C24    C25    C26        0.000    0.000   0
 T16      CONST_7  C24    C25    C26    C21        0.000    0.000   0
 T16      var_8    N12    C10    C9     N8       110.000   20.000   3
 T16      CONST_8  C10    C9     N8     C7C      180.000    0.000   0
 T16      var_9    C9     N8     C7C    C7B     -120.000   20.000   1
 T16      var_10   N8     C7C    C7B    C7A      -60.000   20.000   3
 T16      var_11   C7C    C7B    C7A    C7        30.000   20.000   3
 T16      var_12   C7B    C7A    C7     C6      -120.000   20.000   3
 T16      var_13   C7A    C7     N8     C9       150.000   20.000   3
 T16      var_14   C7A    C7     C6     N5       175.000   20.000   3
 T16      CONST_9  C7     C6     N5     C4       180.000    0.000   0
 T16      var_15   C6     N5     C4     C3       175.000   20.000   3
 T16      var_16   N5     C4     B      O1A      175.000   20.000   1
 T16      var_17   C4     B      O1B    BHO1     175.000   20.000   1
 T16      var_18   C4     B      O1A    AHO1     175.000   20.000   1
 T16      var_19   N5     C4     C3     C2       175.000   20.000   3
 T16      var_20   C4     C3     C2     C1       175.000   20.000   3
 T16      var_21   C3     C2     C1     BR2      175.000   20.000   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
 T16      chir_01  C1     BR1    BR2    C2        positiv
 T16      chir_02  C4     C3     B      N5        positiv
 T16      chir_03  C7     C6     C7A    N8        positiv
 T16      chir_04  C10    C9     N12    C11       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
 T16      plan-1    N5        0.020
 T16      plan-1    C4        0.020
 T16      plan-1    C6        0.020
 T16      plan-1    HN5       0.020
 T16      plan-2    C6        0.020
 T16      plan-2    N5        0.020
 T16      plan-2    O6        0.020
 T16      plan-2    C7        0.020
 T16      plan-2    HN5       0.020
 T16      plan-3    N8        0.020
 T16      plan-3    C7        0.020
 T16      plan-3    C7C       0.020
 T16      plan-3    C9        0.020
 T16      plan-4    C9        0.020
 T16      plan-4    N8        0.020
 T16      plan-4    O9        0.020
 T16      plan-4    C10       0.020
 T16      plan-5    N12       0.020
 T16      plan-5    C10       0.020
 T16      plan-5    C13       0.020
 T16      plan-5    HN2       0.020
 T16      plan-6    C21       0.020
 T16      plan-6    C11       0.020
 T16      plan-6    C22       0.020
 T16      plan-6    C26       0.020
 T16      plan-6    C23       0.020
 T16      plan-6    C24       0.020
 T16      plan-6    C25       0.020
 T16      plan-6    H_22      0.020
 T16      plan-6    H23       0.020
 T16      plan-6    H24       0.020
 T16      plan-6    H25       0.020
 T16      plan-6    H26       0.020
 T16      plan-7    C13       0.020
 T16      plan-7    N12       0.020
 T16      plan-7    O13       0.020
 T16      plan-7    C14       0.020
 T16      plan-7    HN2       0.020
 T16      plan-8    C17       0.020
 T16      plan-8    C16       0.020
 T16      plan-8    O17       0.020
 T16      plan-8    H17       0.020
