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
MZO      MZO 'N-(3-methoxyphenyl)-9H-purin-6-amine' non-polymer        29  18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MZO
#
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
 MZO           CAA    C    CH3       0.000      0.000    0.000    0.000
 MZO           HAA    H    H         0.000      0.316   -0.839    0.564
 MZO           HAAA   H    H         0.000      0.147   -0.193   -1.031
 MZO           HAAB   H    H         0.000      0.566    0.849    0.284
 MZO           OAM    O    O2        0.000     -1.386    0.246    0.246
 MZO           CAP    C    CR6       0.000     -2.255   -0.753   -0.065
 MZO           CAF    C    CR16      0.000     -1.782   -1.941   -0.602
 MZO           HAF    H    H         0.000     -0.720   -2.073   -0.773
 MZO           CAC    C    CR16      0.000     -2.663   -2.958   -0.919
 MZO           HAC    H    H         0.000     -2.291   -3.885   -1.338
 MZO           CAE    C    CR16      0.000     -4.018   -2.793   -0.704
 MZO           HAE    H    H         0.000     -4.706   -3.592   -0.950
 MZO           CAO    C    CR6       0.000     -4.498   -1.603   -0.172
 MZO           CAG    C    CR16      0.000     -3.613   -0.581    0.149
 MZO           HAG    H    H         0.000     -3.984    0.348    0.564
 MZO           N6     N    NH1       0.000     -5.868   -1.434    0.042
 MZO           HN6    H    H         0.000     -6.441   -2.226    0.298
 MZO           C6     C    CR6       0.000     -6.441   -0.181   -0.096
 MZO           N1     N    NRD6      0.000     -5.725    0.850   -0.531
 MZO           C2     C    CR16      0.000     -6.265    2.048   -0.670
 MZO           H2     H    H         0.000     -5.647    2.859   -1.036
 MZO           N3     N    NRD6      0.000     -7.525    2.292   -0.381
 MZO           C4     C    CR56      0.000     -8.318    1.324    0.066
 MZO           C5     C    CR56      0.000     -7.793    0.031    0.226
 MZO           N9     N    NR15      0.000     -9.634    1.247    0.446
 MZO           HN9    H    H         0.000    -10.320    2.029    0.451
 MZO           C8     C    CR15      0.000     -9.878   -0.041    0.817
 MZO           H8     H    H         0.000    -10.831   -0.417    1.168
 MZO           N7     N    NRD5      0.000     -8.796   -0.753    0.688
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
 MZO      CAA    n/a    OAM    START
 MZO      HAA    CAA    .      .
 MZO      HAAA   CAA    .      .
 MZO      HAAB   CAA    .      .
 MZO      OAM    CAA    CAP    .
 MZO      CAP    OAM    CAF    .
 MZO      CAF    CAP    CAC    .
 MZO      HAF    CAF    .      .
 MZO      CAC    CAF    CAE    .
 MZO      HAC    CAC    .      .
 MZO      CAE    CAC    CAO    .
 MZO      HAE    CAE    .      .
 MZO      CAO    CAE    N6     .
 MZO      CAG    CAO    HAG    .
 MZO      HAG    CAG    .      .
 MZO      N6     CAO    C6     .
 MZO      HN6    N6     .      .
 MZO      C6     N6     N1     .
 MZO      N1     C6     C2     .
 MZO      C2     N1     N3     .
 MZO      H2     C2     .      .
 MZO      N3     C2     C4     .
 MZO      C4     N3     N9     .
 MZO      C5     C4     .      .
 MZO      N9     C4     C8     .
 MZO      HN9    N9     .      .
 MZO      C8     N9     N7     .
 MZO      H8     C8     .      .
 MZO      N7     C8     .      END
 MZO      CAP    CAG    .    ADD
 MZO      C6     C5     .    ADD
 MZO      C5     N7     .    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
 MZO      OAM    CAA       single      1.426    0.020
 MZO      CAP    OAM       single      1.370    0.020
 MZO      CAP    CAG       double      1.390    0.020
 MZO      CAF    CAP       single      1.390    0.020
 MZO      CAG    CAO       single      1.390    0.020
 MZO      CAC    CAF       double      1.390    0.020
 MZO      CAE    CAC       single      1.390    0.020
 MZO      CAO    CAE       double      1.390    0.020
 MZO      N6     CAO       single      1.350    0.020
 MZO      C6     N6        single      1.350    0.020
 MZO      C6     C5        single      1.490    0.020
 MZO      N1     C6        double      1.350    0.020
 MZO      C5     N7        single      1.350    0.020
 MZO      C5     C4        double      1.490    0.020
 MZO      N7     C8        double      1.350    0.020
 MZO      C8     N9        single      1.350    0.020
 MZO      N9     C4        single      1.340    0.020
 MZO      C4     N3        single      1.355    0.020
 MZO      N3     C2        double      1.337    0.020
 MZO      C2     N1        single      1.337    0.020
 MZO      HAA    CAA       single      1.059    0.020
 MZO      HAAA   CAA       single      1.059    0.020
 MZO      HAAB   CAA       single      1.059    0.020
 MZO      HAG    CAG       single      1.083    0.020
 MZO      HAF    CAF       single      1.083    0.020
 MZO      HAC    CAC       single      1.083    0.020
 MZO      HAE    CAE       single      1.083    0.020
 MZO      HN6    N6        single      1.010    0.020
 MZO      H8     C8        single      1.083    0.020
 MZO      HN9    N9        single      1.040    0.020
 MZO      H2     C2        single      1.083    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
 MZO      HAA    CAA    HAAA    109.470    3.000
 MZO      HAA    CAA    HAAB    109.470    3.000
 MZO      HAAA   CAA    HAAB    109.470    3.000
 MZO      HAA    CAA    OAM     109.470    3.000
 MZO      HAAA   CAA    OAM     109.470    3.000
 MZO      HAAB   CAA    OAM     109.470    3.000
 MZO      CAA    OAM    CAP     120.000    3.000
 MZO      OAM    CAP    CAF     120.000    3.000
 MZO      OAM    CAP    CAG     120.000    3.000
 MZO      CAF    CAP    CAG     120.000    3.000
 MZO      CAP    CAF    HAF     120.000    3.000
 MZO      CAP    CAF    CAC     120.000    3.000
 MZO      HAF    CAF    CAC     120.000    3.000
 MZO      CAF    CAC    HAC     120.000    3.000
 MZO      CAF    CAC    CAE     120.000    3.000
 MZO      HAC    CAC    CAE     120.000    3.000
 MZO      CAC    CAE    HAE     120.000    3.000
 MZO      CAC    CAE    CAO     120.000    3.000
 MZO      HAE    CAE    CAO     120.000    3.000
 MZO      CAE    CAO    CAG     120.000    3.000
 MZO      CAE    CAO    N6      120.000    3.000
 MZO      CAG    CAO    N6      120.000    3.000
 MZO      CAO    CAG    HAG     120.000    3.000
 MZO      CAO    CAG    CAP     120.000    3.000
 MZO      HAG    CAG    CAP     120.000    3.000
 MZO      CAO    N6     HN6     120.000    3.000
 MZO      CAO    N6     C6      120.000    3.000
 MZO      HN6    N6     C6      120.000    3.000
 MZO      N6     C6     N1      120.000    3.000
 MZO      N6     C6     C5      120.000    3.000
 MZO      N1     C6     C5      120.000    3.000
 MZO      C6     N1     C2      120.000    3.000
 MZO      N1     C2     H2      120.000    3.000
 MZO      N1     C2     N3      120.000    3.000
 MZO      H2     C2     N3      120.000    3.000
 MZO      C2     N3     C4      120.000    3.000
 MZO      N3     C4     C5      120.000    3.000
 MZO      N3     C4     N9      132.000    3.000
 MZO      C5     C4     N9      108.000    3.000
 MZO      C4     C5     C6      120.000    3.000
 MZO      C4     C5     N7      108.000    3.000
 MZO      C6     C5     N7      132.000    3.000
 MZO      C4     N9     HN9     126.000    3.000
 MZO      C4     N9     C8      108.000    3.000
 MZO      HN9    N9     C8      126.000    3.000
 MZO      N9     C8     H8      126.000    3.000
 MZO      N9     C8     N7      108.000    3.000
 MZO      H8     C8     N7      126.000    3.000
 MZO      C8     N7     C5      108.000    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
 MZO      var_1    HAAB   CAA    OAM    CAP     -179.973   20.000   1
 MZO      var_2    CAA    OAM    CAP    CAF       -0.258   20.000   1
 MZO      CONST_1  OAM    CAP    CAG    CAO      180.000    0.000   0
 MZO      CONST_2  OAM    CAP    CAF    CAC      180.000    0.000   0
 MZO      CONST_3  CAP    CAF    CAC    CAE        0.000    0.000   0
 MZO      CONST_4  CAF    CAC    CAE    CAO        0.000    0.000   0
 MZO      CONST_5  CAC    CAE    CAO    N6       180.000    0.000   0
 MZO      CONST_6  CAE    CAO    CAG    CAP        0.000    0.000   0
 MZO      var_3    CAE    CAO    N6     C6      -147.087   20.000   1
 MZO      var_4    CAO    N6     C6     N1         5.201   20.000   1
 MZO      CONST_7  N6     C6     C5     C4       180.000    0.000   0
 MZO      CONST_8  N6     C6     N1     C2       180.000    0.000   0
 MZO      CONST_9  C6     N1     C2     N3         0.000    0.000   0
 MZO      CONST_10 N1     C2     N3     C4         0.000    0.000   0
 MZO      CONST_11 C2     N3     C4     N9       180.000    0.000   0
 MZO      CONST_12 N3     C4     C5     C6         0.000    0.000   0
 MZO      CONST_13 C4     C5     N7     C8         0.000    0.000   0
 MZO      CONST_14 N3     C4     N9     C8       180.000    0.000   0
 MZO      CONST_15 C4     N9     C8     N7         0.000    0.000   0
 MZO      CONST_16 N9     C8     N7     C5         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
 MZO      plan-1    CAP       0.020
 MZO      plan-1    OAM       0.020
 MZO      plan-1    CAG       0.020
 MZO      plan-1    CAF       0.020
 MZO      plan-1    CAC       0.020
 MZO      plan-1    CAE       0.020
 MZO      plan-1    CAO       0.020
 MZO      plan-1    HAG       0.020
 MZO      plan-1    HAF       0.020
 MZO      plan-1    HAC       0.020
 MZO      plan-1    HAE       0.020
 MZO      plan-1    N6        0.020
 MZO      plan-1    HN6       0.020
 MZO      plan-2    N6        0.020
 MZO      plan-2    CAO       0.020
 MZO      plan-2    C6        0.020
 MZO      plan-2    HN6       0.020
 MZO      plan-3    C6        0.020
 MZO      plan-3    N6        0.020
 MZO      plan-3    C5        0.020
 MZO      plan-3    N1        0.020
 MZO      plan-3    N3        0.020
 MZO      plan-3    C2        0.020
 MZO      plan-3    N7        0.020
 MZO      plan-3    C4        0.020
 MZO      plan-3    C8        0.020
 MZO      plan-3    N9        0.020
 MZO      plan-3    H8        0.020
 MZO      plan-3    HN9       0.020
 MZO      plan-3    H2        0.020
 MZO      plan-3    HN6       0.020
# ------------------------------------------------------
