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
ZYV      ZYV '1-[(2S)-4-(7H-PURIN-6-YL)MORPHOLIN-2' non-polymer        31  17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZYV
#
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
 ZYV           NAA    N    NH2       0.000      0.000    0.000    0.000
 ZYV           HAA1   H    H         0.000      0.288    0.133    0.962
 ZYV           HAA2   H    H         0.000      0.658   -0.385   -0.667
 ZYV           CAD    C    CH2       0.000     -1.359    0.362   -0.424
 ZYV           HAD1   H    H         0.000     -1.866   -0.524   -0.812
 ZYV           HAD2   H    H         0.000     -1.305    1.121   -1.207
 ZYV           CAP    C    CH1       0.000     -2.136    0.915    0.772
 ZYV           HAP    H    H         0.000     -1.624    1.806    1.163
 ZYV           CAG    C    CH2       0.000     -3.553    1.292    0.332
 ZYV           HAG2   H    H         0.000     -3.502    2.012   -0.488
 ZYV           HAG1   H    H         0.000     -4.091    1.738    1.172
 ZYV           OAL    O    O2        0.000     -2.210   -0.081    1.796
 ZYV           CAE    C    CH2       0.000     -2.890   -1.272    1.392
 ZYV           HAE1   H    H         0.000     -2.927   -1.973    2.228
 ZYV           HAE2   H    H         0.000     -2.358   -1.731    0.556
 ZYV           CAF    C    CH2       0.000     -4.315   -0.917    0.958
 ZYV           HAF1   H    H         0.000     -4.865   -0.508    1.808
 ZYV           HAF2   H    H         0.000     -4.821   -1.814    0.596
 ZYV           N6     N    NT        0.000     -4.259    0.083   -0.118
 ZYV           C6     C    CR6       0.000     -5.529    0.392   -0.576
 ZYV           C5     C    CR56      0.000     -6.379   -0.608   -1.052
 ZYV           N1     N    NRD6      0.000     -5.969    1.648   -0.569
 ZYV           C2     C    CR16      0.000     -7.177    1.951   -1.009
 ZYV           H2     H    H         0.000     -7.494    2.986   -0.989
 ZYV           N3     N    NRD6      0.000     -8.008    1.044   -1.471
 ZYV           C4     C    CR56      0.000     -7.655   -0.245   -1.512
 ZYV           N9     N    NRD5      0.000     -8.262   -1.377   -1.916
 ZYV           C8     C    CR15      0.000     -7.463   -2.392   -1.741
 ZYV           H8     H    H         0.000     -7.703   -3.420   -1.983
 ZYV           N7     N    NR15      0.000     -6.290   -1.975   -1.211
 ZYV           H7     H    H         0.000     -5.474   -2.573   -0.970
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
 ZYV      NAA    n/a    CAD    START
 ZYV      HAA1   NAA    .      .
 ZYV      HAA2   NAA    .      .
 ZYV      CAD    NAA    CAP    .
 ZYV      HAD1   CAD    .      .
 ZYV      HAD2   CAD    .      .
 ZYV      CAP    CAD    OAL    .
 ZYV      HAP    CAP    .      .
 ZYV      CAG    CAP    HAG1   .
 ZYV      HAG2   CAG    .      .
 ZYV      HAG1   CAG    .      .
 ZYV      OAL    CAP    CAE    .
 ZYV      CAE    OAL    CAF    .
 ZYV      HAE1   CAE    .      .
 ZYV      HAE2   CAE    .      .
 ZYV      CAF    CAE    N6     .
 ZYV      HAF1   CAF    .      .
 ZYV      HAF2   CAF    .      .
 ZYV      N6     CAF    C6     .
 ZYV      C6     N6     N1     .
 ZYV      C5     C6     .      .
 ZYV      N1     C6     C2     .
 ZYV      C2     N1     N3     .
 ZYV      H2     C2     .      .
 ZYV      N3     C2     C4     .
 ZYV      C4     N3     N9     .
 ZYV      N9     C4     C8     .
 ZYV      C8     N9     N7     .
 ZYV      H8     C8     .      .
 ZYV      N7     C8     H7     .
 ZYV      H7     N7     .      END
 ZYV      C5     N7     .    ADD
 ZYV      C5     C4     .    ADD
 ZYV      N6     CAG    .    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
 ZYV      C5     N7        single      1.340    0.020
 ZYV      C5     C4        double      1.490    0.020
 ZYV      C5     C6        single      1.490    0.020
 ZYV      N7     C8        single      1.350    0.020
 ZYV      C8     N9        double      1.350    0.020
 ZYV      N9     C4        single      1.350    0.020
 ZYV      C4     N3        single      1.355    0.020
 ZYV      N3     C2        double      1.337    0.020
 ZYV      C2     N1        single      1.337    0.020
 ZYV      N1     C6        double      1.350    0.020
 ZYV      C6     N6        single      1.405    0.020
 ZYV      N6     CAG       single      1.469    0.020
 ZYV      N6     CAF       single      1.469    0.020
 ZYV      CAG    CAP       single      1.524    0.020
 ZYV      CAF    CAE       single      1.524    0.020
 ZYV      CAE    OAL       single      1.426    0.020
 ZYV      OAL    CAP       single      1.426    0.020
 ZYV      CAP    CAD       single      1.524    0.020
 ZYV      CAD    NAA       single      1.450    0.020
 ZYV      H7     N7        single      1.040    0.020
 ZYV      H8     C8        single      1.083    0.020
 ZYV      H2     C2        single      1.083    0.020
 ZYV      HAG1   CAG       single      1.092    0.020
 ZYV      HAG2   CAG       single      1.092    0.020
 ZYV      HAF1   CAF       single      1.092    0.020
 ZYV      HAF2   CAF       single      1.092    0.020
 ZYV      HAP    CAP       single      1.099    0.020
 ZYV      HAE1   CAE       single      1.092    0.020
 ZYV      HAE2   CAE       single      1.092    0.020
 ZYV      HAD1   CAD       single      1.092    0.020
 ZYV      HAD2   CAD       single      1.092    0.020
 ZYV      HAA1   NAA       single      1.010    0.020
 ZYV      HAA2   NAA       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
 ZYV      HAA1   NAA    HAA2    120.000    3.000
 ZYV      HAA1   NAA    CAD     120.000    3.000
 ZYV      HAA2   NAA    CAD     120.000    3.000
 ZYV      NAA    CAD    HAD1    109.470    3.000
 ZYV      NAA    CAD    HAD2    109.470    3.000
 ZYV      NAA    CAD    CAP     109.470    3.000
 ZYV      HAD1   CAD    HAD2    107.900    3.000
 ZYV      HAD1   CAD    CAP     109.470    3.000
 ZYV      HAD2   CAD    CAP     109.470    3.000
 ZYV      CAD    CAP    HAP     108.340    3.000
 ZYV      CAD    CAP    CAG     109.470    3.000
 ZYV      CAD    CAP    OAL     109.470    3.000
 ZYV      HAP    CAP    CAG     108.340    3.000
 ZYV      HAP    CAP    OAL     109.470    3.000
 ZYV      CAG    CAP    OAL     109.470    3.000
 ZYV      CAP    CAG    HAG2    109.470    3.000
 ZYV      CAP    CAG    HAG1    109.470    3.000
 ZYV      CAP    CAG    N6      109.500    3.000
 ZYV      HAG2   CAG    HAG1    107.900    3.000
 ZYV      HAG2   CAG    N6      109.470    3.000
 ZYV      HAG1   CAG    N6      109.470    3.000
 ZYV      CAP    OAL    CAE     111.800    3.000
 ZYV      OAL    CAE    HAE1    109.470    3.000
 ZYV      OAL    CAE    HAE2    109.470    3.000
 ZYV      OAL    CAE    CAF     109.470    3.000
 ZYV      HAE1   CAE    HAE2    107.900    3.000
 ZYV      HAE1   CAE    CAF     109.470    3.000
 ZYV      HAE2   CAE    CAF     109.470    3.000
 ZYV      CAE    CAF    HAF1    109.470    3.000
 ZYV      CAE    CAF    HAF2    109.470    3.000
 ZYV      CAE    CAF    N6      109.470    3.000
 ZYV      HAF1   CAF    HAF2    107.900    3.000
 ZYV      HAF1   CAF    N6      109.470    3.000
 ZYV      HAF2   CAF    N6      109.470    3.000
 ZYV      CAF    N6     C6      109.500    3.000
 ZYV      CAF    N6     CAG     109.470    3.000
 ZYV      C6     N6     CAG     109.500    3.000
 ZYV      N6     C6     C5      120.000    3.000
 ZYV      N6     C6     N1      120.000    3.000
 ZYV      C5     C6     N1      120.000    3.000
 ZYV      C6     C5     N7      132.000    3.000
 ZYV      C6     C5     C4      120.000    3.000
 ZYV      N7     C5     C4      108.000    3.000
 ZYV      C6     N1     C2      120.000    3.000
 ZYV      N1     C2     H2      120.000    3.000
 ZYV      N1     C2     N3      120.000    3.000
 ZYV      H2     C2     N3      120.000    3.000
 ZYV      C2     N3     C4      120.000    3.000
 ZYV      N3     C4     N9      120.000    3.000
 ZYV      N3     C4     C5      120.000    3.000
 ZYV      N9     C4     C5      108.000    3.000
 ZYV      C4     N9     C8      108.000    3.000
 ZYV      N9     C8     H8      126.000    3.000
 ZYV      N9     C8     N7      108.000    3.000
 ZYV      H8     C8     N7      126.000    3.000
 ZYV      C8     N7     H7      126.000    3.000
 ZYV      C8     N7     C5      108.000    3.000
 ZYV      H7     N7     C5      126.000    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
 ZYV      var_1    HAA2   NAA    CAD    CAP     -179.998   20.000   1
 ZYV      var_2    NAA    CAD    CAP    OAL      -60.186   20.000   3
 ZYV      var_3    CAD    CAP    CAG    N6        60.000   20.000   3
 ZYV      var_4    CAD    CAP    OAL    CAE      -60.000   20.000   1
 ZYV      var_5    CAP    OAL    CAE    CAF      -60.000   20.000   1
 ZYV      var_6    OAL    CAE    CAF    N6        60.000   20.000   3
 ZYV      var_7    CAE    CAF    N6     C6       180.000   20.000   1
 ZYV      var_8    CAF    N6     CAG    CAP       60.000   20.000   1
 ZYV      var_9    CAF    N6     C6     N1       123.463   20.000   1
 ZYV      CONST_1  N6     C6     C5     N7         0.000    0.000   0
 ZYV      CONST_2  C6     C5     N7     C8       180.000    0.000   0
 ZYV      CONST_3  C6     C5     C4     N3         0.000    0.000   0
 ZYV      CONST_4  N6     C6     N1     C2       180.000    0.000   0
 ZYV      CONST_5  C6     N1     C2     N3         0.000    0.000   0
 ZYV      CONST_6  N1     C2     N3     C4         0.000    0.000   0
 ZYV      CONST_7  C2     N3     C4     N9       180.000    0.000   0
 ZYV      CONST_8  N3     C4     N9     C8       180.000    0.000   0
 ZYV      CONST_9  C4     N9     C8     N7         0.000    0.000   0
 ZYV      CONST_10 N9     C8     N7     C5         0.000    0.000   0
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
 ZYV      chir_01  N6     C6     CAG    CAF       negativ
 ZYV      chir_02  CAP    CAG    OAL    CAD       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
 ZYV      plan-1    C5        0.020
 ZYV      plan-1    N7        0.020
 ZYV      plan-1    C4        0.020
 ZYV      plan-1    C6        0.020
 ZYV      plan-1    N3        0.020
 ZYV      plan-1    C2        0.020
 ZYV      plan-1    N1        0.020
 ZYV      plan-1    C8        0.020
 ZYV      plan-1    H7        0.020
 ZYV      plan-1    N9        0.020
 ZYV      plan-1    H8        0.020
 ZYV      plan-1    H2        0.020
 ZYV      plan-1    N6        0.020
 ZYV      plan-2    NAA       0.020
 ZYV      plan-2    CAD       0.020
 ZYV      plan-2    HAA1      0.020
 ZYV      plan-2    HAA2      0.020
# ------------------------------------------------------
