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
YE7      YE7 'IMIDAZO[2,1-A]ISOQUINOLINE-2-CARBOHY' non-polymer        27  17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_YE7
#
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
 YE7           OAQ    O    O         0.000      0.000    0.000    0.000
 YE7           CAL    C    C         0.000     -1.045    0.157   -0.678
 YE7           NAO    N    NH1       0.000     -0.940    0.487   -2.042
 YE7           HNAO   H    H         0.000     -1.777    0.615   -2.593
 YE7           NAP    N    NH2       0.000      0.301    0.635   -2.634
 YE7           HAP2   H    H         0.000      0.941    1.329   -2.283
 YE7           HAP1   H    H         0.000      0.556    0.048   -3.411
 YE7           CAJ    C    CR5       0.000     -2.364   -0.005   -0.149
 YE7           CAK    C    CR15      0.000     -2.685   -0.324    1.150
 YE7           HAK    H    H         0.000     -2.002   -0.502    1.972
 YE7           NAN    N    NRD5      0.000     -3.490    0.148   -0.918
 YE7           CAG    C    CR56      0.000     -4.497   -0.075   -0.099
 YE7           NAM    N    NR56      0.000     -4.054   -0.368    1.182
 YE7           CAD    C    CR66      0.000     -5.937   -0.053   -0.361
 YE7           CAE    C    CR66      0.000     -6.809   -0.335    0.721
 YE7           CAI    C    CR16      0.000     -6.249   -0.639    2.057
 YE7           HAI    H    H         0.000     -6.911   -0.856    2.887
 YE7           CAH    C    CR16      0.000     -4.917   -0.645    2.237
 YE7           HAH    H    H         0.000     -4.510   -0.868    3.216
 YE7           CAC    C    CR16      0.000     -6.457    0.234   -1.624
 YE7           HAC    H    H         0.000     -5.791    0.449   -2.450
 YE7           CAB    C    CR16      0.000     -7.839    0.244   -1.817
 YE7           HAB    H    H         0.000     -8.245    0.467   -2.796
 YE7           CAA    C    CR16      0.000     -8.701   -0.034   -0.755
 YE7           HAA    H    H         0.000     -9.773   -0.026   -0.915
 YE7           CAF    C    CR16      0.000     -8.191   -0.322    0.512
 YE7           HAF    H    H         0.000     -8.865   -0.536    1.332
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
 YE7      OAQ    n/a    CAL    START
 YE7      CAL    OAQ    CAJ    .
 YE7      NAO    CAL    NAP    .
 YE7      HNAO   NAO    .      .
 YE7      NAP    NAO    HAP1   .
 YE7      HAP2   NAP    .      .
 YE7      HAP1   NAP    .      .
 YE7      CAJ    CAL    NAN    .
 YE7      CAK    CAJ    HAK    .
 YE7      HAK    CAK    .      .
 YE7      NAN    CAJ    CAG    .
 YE7      CAG    NAN    CAD    .
 YE7      NAM    CAG    .      .
 YE7      CAD    CAG    CAC    .
 YE7      CAE    CAD    CAI    .
 YE7      CAI    CAE    CAH    .
 YE7      HAI    CAI    .      .
 YE7      CAH    CAI    HAH    .
 YE7      HAH    CAH    .      .
 YE7      CAC    CAD    CAB    .
 YE7      HAC    CAC    .      .
 YE7      CAB    CAC    CAA    .
 YE7      HAB    CAB    .      .
 YE7      CAA    CAB    CAF    .
 YE7      HAA    CAA    .      .
 YE7      CAF    CAA    HAF    .
 YE7      HAF    CAF    .      END
 YE7      CAK    NAM    .    ADD
 YE7      NAM    CAH    .    ADD
 YE7      CAE    CAF    .    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
 YE7      CAK    CAJ       double      1.387    0.020
 YE7      CAK    NAM       single      1.337    0.020
 YE7      HAK    CAK       single      1.083    0.020
 YE7      NAM    CAG       single      1.337    0.020
 YE7      NAM    CAH       single      1.337    0.020
 YE7      CAH    CAI       double      1.390    0.020
 YE7      HAH    CAH       single      1.083    0.020
 YE7      CAI    CAE       single      1.390    0.020
 YE7      HAI    CAI       single      1.083    0.020
 YE7      CAE    CAD       double      1.490    0.020
 YE7      CAE    CAF       single      1.390    0.020
 YE7      CAF    CAA       double      1.390    0.020
 YE7      HAF    CAF       single      1.083    0.020
 YE7      CAA    CAB       single      1.390    0.020
 YE7      HAA    CAA       single      1.083    0.020
 YE7      CAB    CAC       double      1.390    0.020
 YE7      HAB    CAB       single      1.083    0.020
 YE7      CAC    CAD       single      1.390    0.020
 YE7      HAC    CAC       single      1.083    0.020
 YE7      CAD    CAG       single      1.390    0.020
 YE7      CAG    NAN       double      1.350    0.020
 YE7      NAN    CAJ       single      1.350    0.020
 YE7      CAJ    CAL       single      1.490    0.020
 YE7      CAL    OAQ       double      1.220    0.020
 YE7      NAO    CAL       single      1.330    0.020
 YE7      NAP    NAO       single      1.400    0.020
 YE7      HNAO   NAO       single      1.010    0.020
 YE7      HAP1   NAP       single      1.010    0.020
 YE7      HAP2   NAP       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
 YE7      OAQ    CAL    NAO     123.000    3.000
 YE7      OAQ    CAL    CAJ     120.500    3.000
 YE7      NAO    CAL    CAJ     120.000    3.000
 YE7      CAL    NAO    HNAO    120.000    3.000
 YE7      CAL    NAO    NAP     120.000    3.000
 YE7      HNAO   NAO    NAP     120.000    3.000
 YE7      NAO    NAP    HAP2    120.000    3.000
 YE7      NAO    NAP    HAP1    120.000    3.000
 YE7      HAP2   NAP    HAP1    120.000    3.000
 YE7      CAL    CAJ    CAK     126.000    3.000
 YE7      CAL    CAJ    NAN     126.000    3.000
 YE7      CAK    CAJ    NAN     108.000    3.000
 YE7      CAJ    CAK    HAK     126.000    3.000
 YE7      CAJ    CAK    NAM     108.000    3.000
 YE7      HAK    CAK    NAM     108.000    3.000
 YE7      CAJ    NAN    CAG     108.000    3.000
 YE7      NAN    CAG    NAM     108.000    3.000
 YE7      NAN    CAG    CAD     120.000    3.000
 YE7      NAM    CAG    CAD     120.000    3.000
 YE7      CAG    NAM    CAK     108.000    3.000
 YE7      CAG    NAM    CAH     120.000    3.000
 YE7      CAK    NAM    CAH     132.000    3.000
 YE7      CAG    CAD    CAE     120.000    3.000
 YE7      CAG    CAD    CAC     120.000    3.000
 YE7      CAE    CAD    CAC     120.000    3.000
 YE7      CAD    CAE    CAI     120.000    3.000
 YE7      CAD    CAE    CAF     120.000    3.000
 YE7      CAI    CAE    CAF     120.000    3.000
 YE7      CAE    CAI    HAI     120.000    3.000
 YE7      CAE    CAI    CAH     120.000    3.000
 YE7      HAI    CAI    CAH     120.000    3.000
 YE7      CAI    CAH    HAH     120.000    3.000
 YE7      CAI    CAH    NAM     120.000    3.000
 YE7      HAH    CAH    NAM     120.000    3.000
 YE7      CAD    CAC    HAC     120.000    3.000
 YE7      CAD    CAC    CAB     120.000    3.000
 YE7      HAC    CAC    CAB     120.000    3.000
 YE7      CAC    CAB    HAB     120.000    3.000
 YE7      CAC    CAB    CAA     120.000    3.000
 YE7      HAB    CAB    CAA     120.000    3.000
 YE7      CAB    CAA    HAA     120.000    3.000
 YE7      CAB    CAA    CAF     120.000    3.000
 YE7      HAA    CAA    CAF     120.000    3.000
 YE7      CAA    CAF    HAF     120.000    3.000
 YE7      CAA    CAF    CAE     120.000    3.000
 YE7      HAF    CAF    CAE     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
 YE7      CONST_1  OAQ    CAL    NAO    NAP        0.000    0.000   0
 YE7      CONST_2  CAL    NAO    NAP    HAP1     120.509    0.000   0
 YE7      var_1    OAQ    CAL    CAJ    NAN     -178.735   20.000   1
 YE7      CONST_3  CAL    CAJ    CAK    NAM      180.000    0.000   0
 YE7      CONST_4  CAJ    CAK    NAM    CAG        0.000    0.000   0
 YE7      CONST_5  CAL    CAJ    NAN    CAG      180.000    0.000   0
 YE7      CONST_6  CAJ    NAN    CAG    CAD      180.000    0.000   0
 YE7      CONST_7  NAN    CAG    NAM    CAK        0.000    0.000   0
 YE7      CONST_8  CAG    NAM    CAH    CAI        0.000    0.000   0
 YE7      CONST_9  NAN    CAG    CAD    CAC        0.000    0.000   0
 YE7      CONST_10 CAG    CAD    CAE    CAI        0.000    0.000   0
 YE7      CONST_11 CAD    CAE    CAF    CAA        0.000    0.000   0
 YE7      CONST_12 CAD    CAE    CAI    CAH        0.000    0.000   0
 YE7      CONST_13 CAE    CAI    CAH    NAM        0.000    0.000   0
 YE7      CONST_14 CAG    CAD    CAC    CAB      180.000    0.000   0
 YE7      CONST_15 CAD    CAC    CAB    CAA        0.000    0.000   0
 YE7      CONST_16 CAC    CAB    CAA    CAF        0.000    0.000   0
 YE7      CONST_17 CAB    CAA    CAF    CAE        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
 YE7      plan-1    CAK       0.020
 YE7      plan-1    NAM       0.020
 YE7      plan-1    CAJ       0.020
 YE7      plan-1    HAK       0.020
 YE7      plan-1    NAN       0.020
 YE7      plan-1    CAH       0.020
 YE7      plan-1    CAG       0.020
 YE7      plan-1    CAI       0.020
 YE7      plan-1    HAH       0.020
 YE7      plan-1    CAE       0.020
 YE7      plan-1    HAI       0.020
 YE7      plan-1    CAF       0.020
 YE7      plan-1    CAD       0.020
 YE7      plan-1    CAA       0.020
 YE7      plan-1    CAB       0.020
 YE7      plan-1    CAC       0.020
 YE7      plan-1    HAF       0.020
 YE7      plan-1    HAA       0.020
 YE7      plan-1    HAB       0.020
 YE7      plan-1    HAC       0.020
 YE7      plan-1    CAL       0.020
 YE7      plan-2    CAL       0.020
 YE7      plan-2    CAJ       0.020
 YE7      plan-2    OAQ       0.020
 YE7      plan-2    NAO       0.020
 YE7      plan-2    HNAO      0.020
 YE7      plan-3    NAO       0.020
 YE7      plan-3    CAL       0.020
 YE7      plan-3    NAP       0.020
 YE7      plan-3    HNAO      0.020
 YE7      plan-3    HAP2      0.020
 YE7      plan-3    HAP1      0.020
 YE7      plan-4    NAP       0.020
 YE7      plan-4    NAO       0.020
 YE7      plan-4    HAP1      0.020
 YE7      plan-4    HAP2      0.020
 YE7      plan-4    HNAO      0.020
# ------------------------------------------------------
