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
ZYU      ZYU '6-MORPHOLIN-4-YL-9H-PURINE          ' non-polymer        26  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZYU
#
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
 ZYU           H8     H    H         0.000      0.002    0.002    0.001
 ZYU           C8     C    CR15      0.000     -0.920   -0.562    0.067
 ZYU           N9     N    NR15      0.000     -1.004   -1.890    0.363
 ZYU           H9     H    H         0.000     -0.208   -2.528    0.561
 ZYU           C4     C    CR56      0.000     -2.334   -2.229    0.351
 ZYU           N3     N    NRD6      0.000     -3.018   -3.349    0.560
 ZYU           C2     C    CR16      0.000     -4.333   -3.359    0.474
 ZYU           H2     H    H         0.000     -4.860   -4.288    0.651
 ZYU           N1     N    NRD6      0.000     -5.031   -2.277    0.182
 ZYU           N7     N    NRD5      0.000     -2.110   -0.072   -0.125
 ZYU           C5     C    CR56      0.000     -3.033   -1.051    0.036
 ZYU           C6     C    CR6       0.000     -4.433   -1.112   -0.044
 ZYU           N6     N    NT        0.000     -5.174    0.014   -0.355
 ZYU           CAO    C    CH2       0.000     -6.612   -0.292   -0.387
 ZYU           HAO2   H    H         0.000     -6.938   -0.619    0.602
 ZYU           HAO1   H    H         0.000     -6.799   -1.087   -1.112
 ZYU           CAP    C    CH2       0.000     -4.896    1.106    0.589
 ZYU           HAP1   H    H         0.000     -3.828    1.334    0.579
 ZYU           HAP2   H    H         0.000     -5.193    0.803    1.596
 ZYU           CAK    C    CH2       0.000     -5.689    2.348    0.174
 ZYU           HAK1   H    H         0.000     -5.352    2.685   -0.809
 ZYU           HAK2   H    H         0.000     -5.529    3.144    0.905
 ZYU           OAL    O    O2        0.000     -7.080    2.023    0.117
 ZYU           CAN    C    CH2       0.000     -7.387    0.964   -0.793
 ZYU           HAN2   H    H         0.000     -7.102    1.258   -1.805
 ZYU           HAN1   H    H         0.000     -8.459    0.757   -0.764
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
 ZYU      H8     n/a    C8     START
 ZYU      C8     H8     N7     .
 ZYU      N9     C8     C4     .
 ZYU      H9     N9     .      .
 ZYU      C4     N9     N3     .
 ZYU      N3     C4     C2     .
 ZYU      C2     N3     N1     .
 ZYU      H2     C2     .      .
 ZYU      N1     C2     .      .
 ZYU      N7     C8     C5     .
 ZYU      C5     N7     C6     .
 ZYU      C6     C5     N6     .
 ZYU      N6     C6     CAP    .
 ZYU      CAO    N6     HAO1   .
 ZYU      HAO2   CAO    .      .
 ZYU      HAO1   CAO    .      .
 ZYU      CAP    N6     CAK    .
 ZYU      HAP1   CAP    .      .
 ZYU      HAP2   CAP    .      .
 ZYU      CAK    CAP    OAL    .
 ZYU      HAK1   CAK    .      .
 ZYU      HAK2   CAK    .      .
 ZYU      OAL    CAK    CAN    .
 ZYU      CAN    OAL    HAN1   .
 ZYU      HAN2   CAN    .      .
 ZYU      HAN1   CAN    .      END
 ZYU      CAO    CAN    .    ADD
 ZYU      C6     N1     .    ADD
 ZYU      C4     C5     .    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
 ZYU      CAO    CAN       single      1.524    0.020
 ZYU      CAO    N6        single      1.469    0.020
 ZYU      CAN    OAL       single      1.426    0.020
 ZYU      OAL    CAK       single      1.426    0.020
 ZYU      CAK    CAP       single      1.524    0.020
 ZYU      CAP    N6        single      1.469    0.020
 ZYU      C6     N1        single      1.350    0.020
 ZYU      C6     C5        double      1.490    0.020
 ZYU      N6     C6        single      1.405    0.020
 ZYU      N1     C2        double      1.337    0.020
 ZYU      C2     N3        single      1.337    0.020
 ZYU      N3     C4        double      1.355    0.020
 ZYU      C4     C5        single      1.490    0.020
 ZYU      C4     N9        single      1.340    0.020
 ZYU      C5     N7        single      1.350    0.020
 ZYU      N7     C8        double      1.350    0.020
 ZYU      N9     C8        single      1.350    0.020
 ZYU      HAO1   CAO       single      1.092    0.020
 ZYU      HAO2   CAO       single      1.092    0.020
 ZYU      HAN1   CAN       single      1.092    0.020
 ZYU      HAN2   CAN       single      1.092    0.020
 ZYU      HAK1   CAK       single      1.092    0.020
 ZYU      HAK2   CAK       single      1.092    0.020
 ZYU      HAP1   CAP       single      1.092    0.020
 ZYU      HAP2   CAP       single      1.092    0.020
 ZYU      H2     C2        single      1.083    0.020
 ZYU      H9     N9        single      1.040    0.020
 ZYU      C8     H8        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
 ZYU      H8     C8     N9      126.000    3.000
 ZYU      H8     C8     N7      126.000    3.000
 ZYU      N9     C8     N7      108.000    3.000
 ZYU      C8     N9     H9      126.000    3.000
 ZYU      C8     N9     C4      108.000    3.000
 ZYU      H9     N9     C4      126.000    3.000
 ZYU      N9     C4     N3      132.000    3.000
 ZYU      N9     C4     C5      108.000    3.000
 ZYU      N3     C4     C5      120.000    3.000
 ZYU      C4     N3     C2      120.000    3.000
 ZYU      N3     C2     H2      120.000    3.000
 ZYU      N3     C2     N1      120.000    3.000
 ZYU      H2     C2     N1      120.000    3.000
 ZYU      C2     N1     C6      120.000    3.000
 ZYU      C8     N7     C5      108.000    3.000
 ZYU      N7     C5     C6      132.000    3.000
 ZYU      N7     C5     C4      108.000    3.000
 ZYU      C6     C5     C4      120.000    3.000
 ZYU      C5     C6     N6      120.000    3.000
 ZYU      C5     C6     N1      120.000    3.000
 ZYU      N6     C6     N1      120.000    3.000
 ZYU      C6     N6     CAO     109.500    3.000
 ZYU      C6     N6     CAP     109.500    3.000
 ZYU      CAO    N6     CAP     109.470    3.000
 ZYU      N6     CAO    HAO2    109.470    3.000
 ZYU      N6     CAO    HAO1    109.470    3.000
 ZYU      N6     CAO    CAN     109.470    3.000
 ZYU      HAO2   CAO    HAO1    107.900    3.000
 ZYU      HAO2   CAO    CAN     109.470    3.000
 ZYU      HAO1   CAO    CAN     109.470    3.000
 ZYU      N6     CAP    HAP1    109.470    3.000
 ZYU      N6     CAP    HAP2    109.470    3.000
 ZYU      N6     CAP    CAK     109.470    3.000
 ZYU      HAP1   CAP    HAP2    107.900    3.000
 ZYU      HAP1   CAP    CAK     109.470    3.000
 ZYU      HAP2   CAP    CAK     109.470    3.000
 ZYU      CAP    CAK    HAK1    109.470    3.000
 ZYU      CAP    CAK    HAK2    109.470    3.000
 ZYU      CAP    CAK    OAL     109.470    3.000
 ZYU      HAK1   CAK    HAK2    107.900    3.000
 ZYU      HAK1   CAK    OAL     109.470    3.000
 ZYU      HAK2   CAK    OAL     109.470    3.000
 ZYU      CAK    OAL    CAN     111.800    3.000
 ZYU      OAL    CAN    HAN2    109.470    3.000
 ZYU      OAL    CAN    HAN1    109.470    3.000
 ZYU      OAL    CAN    CAO     109.470    3.000
 ZYU      HAN2   CAN    HAN1    107.900    3.000
 ZYU      HAN2   CAN    CAO     109.470    3.000
 ZYU      HAN1   CAN    CAO     109.470    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
 ZYU      CONST_1  H8     C8     N9     C4       180.000    0.000   0
 ZYU      CONST_2  C8     N9     C4     N3       180.000    0.000   0
 ZYU      CONST_3  N9     C4     C5     N7         0.000    0.000   0
 ZYU      CONST_4  N9     C4     N3     C2       180.000    0.000   0
 ZYU      CONST_5  C4     N3     C2     N1         0.000    0.000   0
 ZYU      CONST_6  N3     C2     N1     C6         0.000    0.000   0
 ZYU      CONST_7  H8     C8     N7     C5       180.000    0.000   0
 ZYU      CONST_8  C8     N7     C5     C6       180.000    0.000   0
 ZYU      CONST_9  N7     C5     C6     N6         0.000    0.000   0
 ZYU      CONST_10 C5     C6     N1     C2         0.000    0.000   0
 ZYU      var_1    C5     C6     N6     CAP      -56.596   20.000   1
 ZYU      var_2    C6     N6     CAO    CAN      180.000   20.000   1
 ZYU      var_3    N6     CAO    CAN    OAL      -60.000   20.000   3
 ZYU      var_4    C6     N6     CAP    CAK      180.000   20.000   1
 ZYU      var_5    N6     CAP    CAK    OAL       60.000   20.000   3
 ZYU      var_6    CAP    CAK    OAL    CAN      -60.000   20.000   1
 ZYU      var_7    CAK    OAL    CAN    CAO       60.000   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
 ZYU      chir_01  N6     CAO    CAP    C6        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
 ZYU      plan-1    C6        0.020
 ZYU      plan-1    N1        0.020
 ZYU      plan-1    C5        0.020
 ZYU      plan-1    N6        0.020
 ZYU      plan-1    C2        0.020
 ZYU      plan-1    N3        0.020
 ZYU      plan-1    H2        0.020
 ZYU      plan-1    C4        0.020
 ZYU      plan-1    N9        0.020
 ZYU      plan-1    N7        0.020
 ZYU      plan-1    C8        0.020
 ZYU      plan-1    H8        0.020
 ZYU      plan-1    H9        0.020
# ------------------------------------------------------
