global_
_lib_name         ?
_lib_version      ?
_lib_update       ?
# ------------------------------------------------
#
# ---   LIST OF MONOMERS ---
#
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
XBB      XBB '(3S)-2,3,4,5-TETRAHYDROPYRIDIN-3-AMI' non-polymer        17   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XBB
#
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
 XBB           N7     N    NH2       0.000      0.000    0.000    0.000
 XBB           HN71   H    H         0.000      0.651   -0.557   -0.542
 XBB           HN72   H    H         0.000      0.269    0.320    0.923
 XBB           C5     C    CH1       0.000     -1.321    0.339   -0.547
 XBB           HC5    H    H         0.000     -1.469    1.428   -0.507
 XBB           C6     C    CH2       0.000     -1.419   -0.141   -1.996
 XBB           HC62   H    H         0.000     -1.083   -1.179   -2.048
 XBB           HC61   H    H         0.000     -0.772    0.481   -2.619
 XBB           N1     N    N         0.000     -2.791   -0.048   -2.473
 XBB           C4     C    CH2       0.000     -2.415   -0.361    0.271
 XBB           HC41   H    H         0.000     -2.311   -0.110    1.328
 XBB           HC42   H    H         0.000     -2.342   -1.443    0.145
 XBB           C3     C    CH2       0.000     -3.774    0.123   -0.239
 XBB           HC31   H    H         0.000     -3.933    1.153    0.086
 XBB           HC32   H    H         0.000     -4.559   -0.513    0.172
 XBB           C2     C    C1        0.000     -3.810    0.060   -1.737
 XBB           HC2    H    H         0.000     -4.772    0.110   -2.218
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
 XBB      N7     n/a    C5     START
 XBB      HN71   N7     .      .
 XBB      HN72   N7     .      .
 XBB      C5     N7     C4     .
 XBB      HC5    C5     .      .
 XBB      C6     C5     N1     .
 XBB      HC62   C6     .      .
 XBB      HC61   C6     .      .
 XBB      N1     C6     .      .
 XBB      C4     C5     C3     .
 XBB      HC41   C4     .      .
 XBB      HC42   C4     .      .
 XBB      C3     C4     C2     .
 XBB      HC31   C3     .      .
 XBB      HC32   C3     .      .
 XBB      C2     C3     HC2    .
 XBB      HC2    C2     .      END
 XBB      C2     N1     .    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
 XBB      C2     N1        double      1.260    0.020
 XBB      C2     C3        single      1.510    0.020
 XBB      HC2    C2        single      1.077    0.020
 XBB      N1     C6        single      1.455    0.020
 XBB      C3     C4        single      1.524    0.020
 XBB      HC31   C3        single      1.092    0.020
 XBB      HC32   C3        single      1.092    0.020
 XBB      C6     C5        single      1.524    0.020
 XBB      HC61   C6        single      1.092    0.020
 XBB      HC62   C6        single      1.092    0.020
 XBB      C4     C5        single      1.524    0.020
 XBB      C5     N7        single      1.450    0.020
 XBB      HC5    C5        single      1.099    0.020
 XBB      HC41   C4        single      1.092    0.020
 XBB      HC42   C4        single      1.092    0.020
 XBB      HN71   N7        single      1.010    0.020
 XBB      HN72   N7        single      1.010    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
 XBB      HN71   N7     HN72    120.000    3.000
 XBB      HN71   N7     C5      120.000    3.000
 XBB      HN72   N7     C5      120.000    3.000
 XBB      N7     C5     HC5     109.470    3.000
 XBB      N7     C5     C6      109.470    3.000
 XBB      N7     C5     C4      109.470    3.000
 XBB      HC5    C5     C6      108.340    3.000
 XBB      HC5    C5     C4      108.340    3.000
 XBB      C6     C5     C4      109.470    3.000
 XBB      C5     C6     HC62    109.470    3.000
 XBB      C5     C6     HC61    109.470    3.000
 XBB      C5     C6     N1      105.000    3.000
 XBB      HC62   C6     HC61    107.900    3.000
 XBB      HC62   C6     N1      109.470    3.000
 XBB      HC61   C6     N1      109.470    3.000
 XBB      C6     N1     C2      120.000    3.000
 XBB      C5     C4     HC41    109.470    3.000
 XBB      C5     C4     HC42    109.470    3.000
 XBB      C5     C4     C3      111.000    3.000
 XBB      HC41   C4     HC42    107.900    3.000
 XBB      HC41   C4     C3      109.470    3.000
 XBB      HC42   C4     C3      109.470    3.000
 XBB      C4     C3     HC31    109.470    3.000
 XBB      C4     C3     HC32    109.470    3.000
 XBB      C4     C3     C2      109.470    3.000
 XBB      HC31   C3     HC32    107.900    3.000
 XBB      HC31   C3     C2      109.470    3.000
 XBB      HC32   C3     C2      109.470    3.000
 XBB      C3     C2     HC2     120.000    3.000
 XBB      C3     C2     N1      120.000    3.000
 XBB      HC2    C2     N1      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
 XBB      var_1    HN72   N7     C5     C4       -66.679   20.000   1
 XBB      var_2    N7     C5     C6     N1       180.000   20.000   3
 XBB      var_3    C5     C6     N1     C2       -30.000   20.000   1
 XBB      var_4    N7     C5     C4     C3       180.000   20.000   3
 XBB      var_5    C5     C4     C3     C2        60.000   20.000   3
 XBB      var_6    C4     C3     C2     N1       -30.000   20.000   1
 XBB      var_7    C3     C2     N1     C6         0.000   20.000   1
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
 XBB      chir_01  C5     C6     C4     N7        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
 XBB      plan-1    C2        0.020
 XBB      plan-1    N1        0.020
 XBB      plan-1    C3        0.020
 XBB      plan-1    HC2       0.020
 XBB      plan-2    N1        0.020
 XBB      plan-2    C2        0.020
 XBB      plan-2    C6        0.020
 XBB      plan-2    HC2       0.020
 XBB      plan-3    N7        0.020
 XBB      plan-3    C5        0.020
 XBB      plan-3    HN71      0.020
 XBB      plan-3    HN72      0.020
# ------------------------------------------------------
