global_
_lib_name         mon_lib
_lib_version      5.20
_lib_update       29/03/10
# ------------------------------------------------
#
# ---   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
CAQ      CAQ 'CATECHOL                            ' npn-polymer        14   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CAQ
#
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
 CAQ           O4     O    OH1       0.000      0.053   -0.143    0.009
 CAQ           HO4    H    H         0.000      0.259   -1.076    0.157
 CAQ           C4     C    CR6       0.000     -1.236   -0.087   -0.424
 CAQ           C3     C    CR6       0.000     -1.535    0.114   -1.771
 CAQ           O3     O    OH1       0.000     -0.554    0.129   -2.714
 CAQ           HO3    H    H         0.000     -0.259    1.045   -2.797
 CAQ           C2     C    CR16      0.000     -2.860    0.009   -2.179
 CAQ           H2     H    H         0.000     -3.095   -0.051   -3.232
 CAQ           C5     C    CR16      0.000     -2.258    0.037    0.510
 CAQ           H5     H    H         0.000     -2.020    0.126    1.560
 CAQ           C6     C    CR16      0.000     -3.580    0.046    0.100
 CAQ           H6     H    H         0.000     -4.373    0.106    0.831
 CAQ           C1     C    CR16      0.000     -3.882   -0.021   -1.243
 CAQ           H1     H    H         0.000     -4.910   -0.096   -1.565
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
 CAQ      O4     n/a    C4     START
 CAQ      HO4    O4     .      .
 CAQ      C4     O4     C5     .
 CAQ      C3     C4     C2     .
 CAQ      O3     C3     HO3    .
 CAQ      HO3    O3     .      .
 CAQ      C2     C3     H2     .
 CAQ      H2     C2     .      .
 CAQ      C5     C4     C6     .
 CAQ      H5     C5     .      .
 CAQ      C6     C5     C1     .
 CAQ      H6     C6     .      .
 CAQ      C1     C6     H1     .
 CAQ      H1     C1     .      END
 CAQ      C1     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
 CAQ      C1     C2        double      1.383    0.020
 CAQ      C1     C6        single      1.381    0.020
 CAQ      H1     C1        single      1.080    0.020
 CAQ      C2     C3        single      1.385    0.020
 CAQ      H2     C2        single      1.080    0.020
 CAQ      O3     C3        single      1.360    0.020
 CAQ      C3     C4        double      1.390    0.020
 CAQ      HO3    O3        single      0.966    0.020
 CAQ      C4     O4        single      1.360    0.020
 CAQ      C5     C4        single      1.385    0.020
 CAQ      HO4    O4        single      0.967    0.020
 CAQ      C6     C5        double      1.382    0.020
 CAQ      H5     C5        single      1.080    0.020
 CAQ      H6     C6        single      1.080    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
 CAQ      HO4    O4     C4      106.816    3.000
 CAQ      O4     C4     C3      120.059    3.000
 CAQ      O4     C4     C5      120.053    3.000
 CAQ      C3     C4     C5      119.885    3.000
 CAQ      C4     C3     O3      120.115    3.000
 CAQ      C4     C3     C2      119.884    3.000
 CAQ      O3     C3     C2      120.001    3.000
 CAQ      C3     O3     HO3     106.853    3.000
 CAQ      C3     C2     H2      120.043    3.000
 CAQ      C3     C2     C1      119.951    3.000
 CAQ      H2     C2     C1      120.006    3.000
 CAQ      C4     C5     H5      120.046    3.000
 CAQ      C4     C5     C6      119.960    3.000
 CAQ      H5     C5     C6      119.993    3.000
 CAQ      C5     C6     H6      119.907    3.000
 CAQ      C5     C6     C1      120.194    3.000
 CAQ      H6     C6     C1      119.899    3.000
 CAQ      C6     C1     H1      119.983    3.000
 CAQ      C6     C1     C2      120.124    3.000
 CAQ      H1     C1     C2      119.893    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
 CAQ      var_1    HO4    O4     C4     C5        89.926   20.000   1
 CAQ      CONST_1  O4     C4     C3     C2       180.000    0.000   0
 CAQ      var_2    C4     C3     O3     HO3      -90.276   20.000   1
 CAQ      CONST_2  C4     C3     C2     C1         0.290    0.000   0
 CAQ      CONST_3  O4     C4     C5     C6      -179.966    0.000   0
 CAQ      CONST_4  C4     C5     C6     C1        -0.379    0.000   0
 CAQ      CONST_5  C5     C6     C1     C2         0.091    0.000   0
 CAQ      CONST_6  C6     C1     C2     C3        -0.040    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
 CAQ      plan-1    C1        0.020
 CAQ      plan-1    C2        0.020
 CAQ      plan-1    C6        0.020
 CAQ      plan-1    H1        0.020
 CAQ      plan-1    C3        0.020
 CAQ      plan-1    C4        0.020
 CAQ      plan-1    C5        0.020
 CAQ      plan-1    H2        0.020
 CAQ      plan-1    O3        0.020
 CAQ      plan-1    O4        0.020
 CAQ      plan-1    H5        0.020
 CAQ      plan-1    H6        0.020
# ------------------------------------------------------
