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
NCA      NCA 'NICOTINAMIDE                        ' non-polymer        15   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NCA
#
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
 NCA           O7     O    O         0.000      0.000    0.000    0.000
 NCA           C7     C    C         0.000     -0.649    0.000   -1.027
 NCA           N7     N    NH2       0.000     -0.022   -0.001   -2.220
 NCA           HN72   H    H         0.000     -0.559   -0.001   -3.079
 NCA           HN71   H    H         0.000      0.990   -0.002   -2.265
 NCA           C3     C    CR6       0.000     -2.126    0.000   -0.968
 NCA           C2     C    CR16      0.000     -2.883    0.004   -2.139
 NCA           H2     H    H         0.000     -2.384    0.011   -3.100
 NCA           C4     C    CR16      0.000     -2.788    0.000    0.265
 NCA           H4     H    H         0.000     -2.232    0.000    1.194
 NCA           C5     C    CR16      0.000     -4.173    0.000    0.265
 NCA           H5     H    H         0.000     -4.719    0.000    1.200
 NCA           C6     C    CR16      0.000     -4.850    0.000   -0.940
 NCA           H6     H    H         0.000     -5.933    0.001   -0.942
 NCA           N1     N    NRD6      0.000     -4.198   -0.001   -2.087
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
 NCA      O7     n/a    C7     START
 NCA      C7     O7     C3     .
 NCA      N7     C7     HN71   .
 NCA      HN72   N7     .      .
 NCA      HN71   N7     .      .
 NCA      C3     C7     C4     .
 NCA      C2     C3     H2     .
 NCA      H2     C2     .      .
 NCA      C4     C3     C5     .
 NCA      H4     C4     .      .
 NCA      C5     C4     C6     .
 NCA      H5     C5     .      .
 NCA      C6     C5     N1     .
 NCA      H6     C6     .      .
 NCA      N1     C6     .      END
 NCA      N1     C2     .    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
 NCA      N1     C2        double      1.337    0.020
 NCA      N1     C6        single      1.337    0.020
 NCA      C2     C3        single      1.390    0.020
 NCA      H2     C2        single      1.083    0.020
 NCA      C4     C3        double      1.390    0.020
 NCA      C3     C7        single      1.500    0.020
 NCA      C5     C4        single      1.390    0.020
 NCA      H4     C4        single      1.083    0.020
 NCA      C6     C5        double      1.390    0.020
 NCA      H5     C5        single      1.083    0.020
 NCA      H6     C6        single      1.083    0.020
 NCA      C7     O7        double      1.220    0.020
 NCA      N7     C7        single      1.332    0.020
 NCA      HN71   N7        single      1.010    0.020
 NCA      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
 NCA      O7     C7     N7      123.000    3.000
 NCA      O7     C7     C3      120.500    3.000
 NCA      N7     C7     C3      120.000    3.000
 NCA      C7     N7     HN72    120.000    3.000
 NCA      C7     N7     HN71    120.000    3.000
 NCA      HN72   N7     HN71    120.000    3.000
 NCA      C7     C3     C2      120.000    3.000
 NCA      C7     C3     C4      120.000    3.000
 NCA      C2     C3     C4      120.000    3.000
 NCA      C3     C2     H2      120.000    3.000
 NCA      C3     C2     N1      120.000    3.000
 NCA      H2     C2     N1      120.000    3.000
 NCA      C3     C4     H4      120.000    3.000
 NCA      C3     C4     C5      120.000    3.000
 NCA      H4     C4     C5      120.000    3.000
 NCA      C4     C5     H5      120.000    3.000
 NCA      C4     C5     C6      120.000    3.000
 NCA      H5     C5     C6      120.000    3.000
 NCA      C5     C6     H6      120.000    3.000
 NCA      C5     C6     N1      120.000    3.000
 NCA      H6     C6     N1      120.000    3.000
 NCA      C6     N1     C2      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
 NCA      CONST_1  O7     C7     N7     HN71       0.000    0.000   0
 NCA      var_1    O7     C7     C3     C4         0.000   20.000   1
 NCA      CONST_2  C7     C3     C2     N1       180.000    0.000   0
 NCA      CONST_3  C7     C3     C4     C5       180.000    0.000   0
 NCA      CONST_4  C3     C4     C5     C6         0.000    0.000   0
 NCA      CONST_5  C4     C5     C6     N1         0.000    0.000   0
 NCA      CONST_6  C5     C6     N1     C2         0.000    0.000   0
 NCA      CONST_7  C6     N1     C2     C3         0.000    0.000   0
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
 NCA      plan-1    N1        0.020
 NCA      plan-1    C2        0.020
 NCA      plan-1    C6        0.020
 NCA      plan-1    C3        0.020
 NCA      plan-1    C4        0.020
 NCA      plan-1    C5        0.020
 NCA      plan-1    H2        0.020
 NCA      plan-1    C7        0.020
 NCA      plan-1    H4        0.020
 NCA      plan-1    H5        0.020
 NCA      plan-1    H6        0.020
 NCA      plan-2    C7        0.020
 NCA      plan-2    C3        0.020
 NCA      plan-2    O7        0.020
 NCA      plan-2    N7        0.020
 NCA      plan-2    HN72      0.020
 NCA      plan-2    HN71      0.020
 NCA      plan-3    N7        0.020
 NCA      plan-3    C7        0.020
 NCA      plan-3    HN71      0.020
 NCA      plan-3    HN72      0.020
# ------------------------------------------------------
