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
7PY      7PY '7-PYRIDIN-2-YL-N-(3,4,5-TRIMETHOXYPH' non-polymer        47  28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_7PY
#
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
 7PY           CBB    C    CH3       0.000      0.000    0.000    0.000
 7PY           HBB1   H    H         0.000     -0.359    0.332    0.940
 7PY           HBB2   H    H         0.000     -0.584   -0.820   -0.330
 7PY           HBB3   H    H         0.000      1.011   -0.303    0.096
 7PY           OBA    O    O2        0.000     -0.091    1.065   -0.950
 7PY           CAU    C    CR6       0.000     -1.405    1.409   -1.029
 7PY           CAT    C    CR6       0.000     -1.807    2.425   -1.888
 7PY           OAY    O    O2        0.000     -0.885    3.080   -2.646
 7PY           CAZ    C    CH3       0.000     -0.777    2.363   -3.877
 7PY           HAZ3   H    H         0.000     -1.719    2.349   -4.362
 7PY           HAZ2   H    H         0.000     -0.067    2.839   -4.503
 7PY           HAZ1   H    H         0.000     -0.466    1.370   -3.683
 7PY           CAS    C    CR6       0.000     -3.148    2.779   -1.965
 7PY           OAW    O    O2        0.000     -3.541    3.776   -2.801
 7PY           CAX    C    CH3       0.000     -4.959    3.898   -2.662
 7PY           HAX3   H    H         0.000     -5.312    4.667   -3.298
 7PY           HAX2   H    H         0.000     -5.420    2.982   -2.926
 7PY           HAX1   H    H         0.000     -5.196    4.135   -1.657
 7PY           CAV    C    CR16      0.000     -2.344    0.742   -0.257
 7PY           HAV    H    H         0.000     -2.032   -0.053    0.408
 7PY           CAF    C    CR6       0.000     -3.685    1.093   -0.338
 7PY           CAR    C    CR16      0.000     -4.086    2.112   -1.192
 7PY           HAR    H    H         0.000     -5.132    2.385   -1.255
 7PY           NAE    N    NH1       0.000     -4.633    0.420    0.441
 7PY           HAE    H    H         0.000     -5.440    0.914    0.795
 7PY           CAD    C    CR6       0.000     -4.465   -0.926    0.726
 7PY           NAC    N    NRD6      0.000     -3.460   -1.580    0.158
 7PY           CAB    C    CR16      0.000     -3.257   -2.864    0.399
 7PY           HAB    H    H         0.000     -2.434   -3.391   -0.068
 7PY           CAA    C    CR56      0.000     -4.124   -3.525    1.266
 7PY           CAL    C    CR15      0.000     -4.237   -4.894    1.774
 7PY           HAL    H    H         0.000     -3.588   -5.727    1.533
 7PY           CAK    C    CR15      0.000     -5.299   -4.920    2.594
 7PY           HAK    H    H         0.000     -5.650   -5.793    3.130
 7PY           NAI    N    NR5       0.000     -5.876   -3.674    2.652
 7PY           CAH    C    CR56      0.000     -5.183   -2.800    1.853
 7PY           NAG    N    NRD6      0.000     -5.310   -1.511    1.560
 7PY           CAJ    C    CR6       0.000     -7.000   -3.345    3.412
 7PY           NAQ    N    NRD6      0.000     -7.043   -2.188    4.051
 7PY           CAP    C    CR16      0.000     -8.089   -1.837    4.777
 7PY           HAP    H    H         0.000     -8.092   -0.878    5.281
 7PY           CAO    C    CR16      0.000     -9.178   -2.676    4.901
 7PY           HAO    H    H         0.000    -10.031   -2.381    5.501
 7PY           CAN    C    CR16      0.000     -9.169   -3.901    4.250
 7PY           HAN    H    H         0.000    -10.011   -4.578    4.332
 7PY           CAM    C    CR16      0.000     -8.062   -4.239    3.492
 7PY           HAM    H    H         0.000     -8.022   -5.187    2.970
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
 7PY      CBB    n/a    OBA    START
 7PY      HBB1   CBB    .      .
 7PY      HBB2   CBB    .      .
 7PY      HBB3   CBB    .      .
 7PY      OBA    CBB    CAU    .
 7PY      CAU    OBA    CAV    .
 7PY      CAT    CAU    CAS    .
 7PY      OAY    CAT    CAZ    .
 7PY      CAZ    OAY    HAZ1   .
 7PY      HAZ3   CAZ    .      .
 7PY      HAZ2   CAZ    .      .
 7PY      HAZ1   CAZ    .      .
 7PY      CAS    CAT    OAW    .
 7PY      OAW    CAS    CAX    .
 7PY      CAX    OAW    HAX1   .
 7PY      HAX3   CAX    .      .
 7PY      HAX2   CAX    .      .
 7PY      HAX1   CAX    .      .
 7PY      CAV    CAU    CAF    .
 7PY      HAV    CAV    .      .
 7PY      CAF    CAV    NAE    .
 7PY      CAR    CAF    HAR    .
 7PY      HAR    CAR    .      .
 7PY      NAE    CAF    CAD    .
 7PY      HAE    NAE    .      .
 7PY      CAD    NAE    NAC    .
 7PY      NAC    CAD    CAB    .
 7PY      CAB    NAC    CAA    .
 7PY      HAB    CAB    .      .
 7PY      CAA    CAB    CAL    .
 7PY      CAL    CAA    CAK    .
 7PY      HAL    CAL    .      .
 7PY      CAK    CAL    NAI    .
 7PY      HAK    CAK    .      .
 7PY      NAI    CAK    CAJ    .
 7PY      CAH    NAI    NAG    .
 7PY      NAG    CAH    .      .
 7PY      CAJ    NAI    NAQ    .
 7PY      NAQ    CAJ    CAP    .
 7PY      CAP    NAQ    CAO    .
 7PY      HAP    CAP    .      .
 7PY      CAO    CAP    CAN    .
 7PY      HAO    CAO    .      .
 7PY      CAN    CAO    CAM    .
 7PY      HAN    CAN    .      .
 7PY      CAM    CAN    HAM    .
 7PY      HAM    CAM    .      END
 7PY      CAS    CAR    .    ADD
 7PY      CAD    NAG    .    ADD
 7PY      CAH    CAA    .    ADD
 7PY      CAJ    CAM    .    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
 7PY      CAX    OAW       single      1.426    0.020
 7PY      HAX1   CAX       single      1.059    0.020
 7PY      HAX2   CAX       single      1.059    0.020
 7PY      HAX3   CAX       single      1.059    0.020
 7PY      OAW    CAS       single      1.370    0.020
 7PY      CAS    CAR       double      1.390    0.020
 7PY      CAS    CAT       single      1.487    0.020
 7PY      CAR    CAF       single      1.390    0.020
 7PY      HAR    CAR       single      1.083    0.020
 7PY      OAY    CAT       single      1.370    0.020
 7PY      CAT    CAU       double      1.487    0.020
 7PY      CAZ    OAY       single      1.426    0.020
 7PY      HAZ1   CAZ       single      1.059    0.020
 7PY      HAZ2   CAZ       single      1.059    0.020
 7PY      HAZ3   CAZ       single      1.059    0.020
 7PY      CAU    OBA       single      1.370    0.020
 7PY      CAV    CAU       single      1.390    0.020
 7PY      OBA    CBB       single      1.426    0.020
 7PY      HBB1   CBB       single      1.059    0.020
 7PY      HBB2   CBB       single      1.059    0.020
 7PY      HBB3   CBB       single      1.059    0.020
 7PY      CAF    CAV       double      1.390    0.020
 7PY      HAV    CAV       single      1.083    0.020
 7PY      NAE    CAF       single      1.350    0.020
 7PY      CAD    NAE       single      1.350    0.020
 7PY      HAE    NAE       single      1.010    0.020
 7PY      CAD    NAG       single      1.350    0.020
 7PY      NAC    CAD       double      1.350    0.020
 7PY      NAG    CAH       double      1.355    0.020
 7PY      CAH    CAA       single      1.490    0.020
 7PY      CAH    NAI       single      1.337    0.020
 7PY      CAB    NAC       single      1.337    0.020
 7PY      CAA    CAB       double      1.390    0.020
 7PY      HAB    CAB       single      1.083    0.020
 7PY      CAL    CAA       single      1.440    0.020
 7PY      CAK    CAL       double      1.380    0.020
 7PY      HAL    CAL       single      1.083    0.020
 7PY      NAI    CAK       single      1.337    0.020
 7PY      HAK    CAK       single      1.083    0.020
 7PY      CAJ    NAI       single      1.337    0.020
 7PY      CAJ    CAM       double      1.390    0.020
 7PY      NAQ    CAJ       single      1.350    0.020
 7PY      CAM    CAN       single      1.390    0.020
 7PY      HAM    CAM       single      1.083    0.020
 7PY      CAN    CAO       double      1.390    0.020
 7PY      HAN    CAN       single      1.083    0.020
 7PY      CAO    CAP       single      1.390    0.020
 7PY      HAO    CAO       single      1.083    0.020
 7PY      CAP    NAQ       double      1.337    0.020
 7PY      HAP    CAP       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
 7PY      HBB1   CBB    HBB2    109.470    3.000
 7PY      HBB1   CBB    HBB3    109.470    3.000
 7PY      HBB2   CBB    HBB3    109.470    3.000
 7PY      HBB1   CBB    OBA     109.470    3.000
 7PY      HBB2   CBB    OBA     109.470    3.000
 7PY      HBB3   CBB    OBA     109.470    3.000
 7PY      CBB    OBA    CAU     120.000    3.000
 7PY      OBA    CAU    CAT     120.000    3.000
 7PY      OBA    CAU    CAV     120.000    3.000
 7PY      CAT    CAU    CAV     120.000    3.000
 7PY      CAU    CAT    OAY     120.000    3.000
 7PY      CAU    CAT    CAS     120.000    3.000
 7PY      OAY    CAT    CAS     120.000    3.000
 7PY      CAT    OAY    CAZ     120.000    3.000
 7PY      OAY    CAZ    HAZ3    109.470    3.000
 7PY      OAY    CAZ    HAZ2    109.470    3.000
 7PY      OAY    CAZ    HAZ1    109.470    3.000
 7PY      HAZ3   CAZ    HAZ2    109.470    3.000
 7PY      HAZ3   CAZ    HAZ1    109.470    3.000
 7PY      HAZ2   CAZ    HAZ1    109.470    3.000
 7PY      CAT    CAS    OAW     120.000    3.000
 7PY      CAT    CAS    CAR     120.000    3.000
 7PY      OAW    CAS    CAR     120.000    3.000
 7PY      CAS    OAW    CAX     120.000    3.000
 7PY      OAW    CAX    HAX3    109.470    3.000
 7PY      OAW    CAX    HAX2    109.470    3.000
 7PY      OAW    CAX    HAX1    109.470    3.000
 7PY      HAX3   CAX    HAX2    109.470    3.000
 7PY      HAX3   CAX    HAX1    109.470    3.000
 7PY      HAX2   CAX    HAX1    109.470    3.000
 7PY      CAU    CAV    HAV     120.000    3.000
 7PY      CAU    CAV    CAF     120.000    3.000
 7PY      HAV    CAV    CAF     120.000    3.000
 7PY      CAV    CAF    CAR     120.000    3.000
 7PY      CAV    CAF    NAE     120.000    3.000
 7PY      CAR    CAF    NAE     120.000    3.000
 7PY      CAF    CAR    HAR     120.000    3.000
 7PY      CAF    CAR    CAS     120.000    3.000
 7PY      HAR    CAR    CAS     120.000    3.000
 7PY      CAF    NAE    HAE     120.000    3.000
 7PY      CAF    NAE    CAD     120.000    3.000
 7PY      HAE    NAE    CAD     120.000    3.000
 7PY      NAE    CAD    NAC     120.000    3.000
 7PY      NAE    CAD    NAG     120.000    3.000
 7PY      NAC    CAD    NAG     120.000    3.000
 7PY      CAD    NAC    CAB     120.000    3.000
 7PY      NAC    CAB    HAB     120.000    3.000
 7PY      NAC    CAB    CAA     120.000    3.000
 7PY      HAB    CAB    CAA     120.000    3.000
 7PY      CAB    CAA    CAL     126.000    3.000
 7PY      CAB    CAA    CAH     120.000    3.000
 7PY      CAL    CAA    CAH     120.000    3.000
 7PY      CAA    CAL    HAL     108.000    3.000
 7PY      CAA    CAL    CAK     108.000    3.000
 7PY      HAL    CAL    CAK     126.000    3.000
 7PY      CAL    CAK    HAK     126.000    3.000
 7PY      CAL    CAK    NAI     108.000    3.000
 7PY      HAK    CAK    NAI     126.000    3.000
 7PY      CAK    NAI    CAH     108.000    3.000
 7PY      CAK    NAI    CAJ     108.000    3.000
 7PY      CAH    NAI    CAJ     108.000    3.000
 7PY      NAI    CAH    NAG     132.000    3.000
 7PY      NAI    CAH    CAA     108.000    3.000
 7PY      NAG    CAH    CAA     120.000    3.000
 7PY      CAH    NAG    CAD     120.000    3.000
 7PY      NAI    CAJ    NAQ     120.000    3.000
 7PY      NAI    CAJ    CAM     132.000    3.000
 7PY      NAQ    CAJ    CAM     120.000    3.000
 7PY      CAJ    NAQ    CAP     120.000    3.000
 7PY      NAQ    CAP    HAP     120.000    3.000
 7PY      NAQ    CAP    CAO     120.000    3.000
 7PY      HAP    CAP    CAO     120.000    3.000
 7PY      CAP    CAO    HAO     120.000    3.000
 7PY      CAP    CAO    CAN     120.000    3.000
 7PY      HAO    CAO    CAN     120.000    3.000
 7PY      CAO    CAN    HAN     120.000    3.000
 7PY      CAO    CAN    CAM     120.000    3.000
 7PY      HAN    CAN    CAM     120.000    3.000
 7PY      CAN    CAM    HAM     120.000    3.000
 7PY      CAN    CAM    CAJ     120.000    3.000
 7PY      HAM    CAM    CAJ     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
 7PY      var_1    HBB3   CBB    OBA    CAU     -179.982   20.000   1
 7PY      var_2    CBB    OBA    CAU    CAV       -0.009   20.000   1
 7PY      CONST_1  OBA    CAU    CAT    CAS      180.000    0.000   0
 7PY      var_3    CAU    CAT    OAY    CAZ       89.953   20.000   1
 7PY      var_4    CAT    OAY    CAZ    HAZ1     -59.979   20.000   1
 7PY      CONST_2  CAU    CAT    CAS    OAW      180.000    0.000   0
 7PY      CONST_3  CAT    CAS    CAR    CAF        0.000    0.000   0
 7PY      var_5    CAT    CAS    OAW    CAX      179.748   20.000   1
 7PY      var_6    CAS    OAW    CAX    HAX1      59.994   20.000   1
 7PY      CONST_4  OBA    CAU    CAV    CAF      180.000    0.000   0
 7PY      CONST_5  CAU    CAV    CAF    NAE      180.000    0.000   0
 7PY      CONST_6  CAV    CAF    CAR    CAS        0.000    0.000   0
 7PY      var_7    CAV    CAF    NAE    CAD      -33.650   20.000   1
 7PY      var_8    CAF    NAE    CAD    NAC       -5.590   20.000   1
 7PY      CONST_7  NAE    CAD    NAG    CAH      180.000    0.000   0
 7PY      CONST_8  NAE    CAD    NAC    CAB      180.000    0.000   0
 7PY      CONST_9  CAD    NAC    CAB    CAA        0.000    0.000   0
 7PY      CONST_10 NAC    CAB    CAA    CAL      180.000    0.000   0
 7PY      CONST_11 CAB    CAA    CAL    CAK      180.000    0.000   0
 7PY      CONST_12 CAA    CAL    CAK    NAI        0.000    0.000   0
 7PY      CONST_13 CAL    CAK    NAI    CAJ      180.000    0.000   0
 7PY      CONST_14 CAK    NAI    CAH    NAG      180.000    0.000   0
 7PY      CONST_15 NAI    CAH    CAA    CAB      180.000    0.000   0
 7PY      CONST_16 NAI    CAH    NAG    CAD      180.000    0.000   0
 7PY      var_9    CAK    NAI    CAJ    NAQ      139.731   20.000   1
 7PY      CONST_17 NAI    CAJ    CAM    CAN      180.000    0.000   0
 7PY      CONST_18 NAI    CAJ    NAQ    CAP      180.000    0.000   0
 7PY      CONST_19 CAJ    NAQ    CAP    CAO        0.000    0.000   0
 7PY      CONST_20 NAQ    CAP    CAO    CAN        0.000    0.000   0
 7PY      CONST_21 CAP    CAO    CAN    CAM        0.000    0.000   0
 7PY      CONST_22 CAO    CAN    CAM    CAJ        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
 7PY      plan-1    CAS       0.020
 7PY      plan-1    OAW       0.020
 7PY      plan-1    CAR       0.020
 7PY      plan-1    CAT       0.020
 7PY      plan-1    CAU       0.020
 7PY      plan-1    CAV       0.020
 7PY      plan-1    CAF       0.020
 7PY      plan-1    HAR       0.020
 7PY      plan-1    OAY       0.020
 7PY      plan-1    OBA       0.020
 7PY      plan-1    HAV       0.020
 7PY      plan-1    NAE       0.020
 7PY      plan-1    HAE       0.020
 7PY      plan-2    NAE       0.020
 7PY      plan-2    CAF       0.020
 7PY      plan-2    CAD       0.020
 7PY      plan-2    HAE       0.020
 7PY      plan-3    CAD       0.020
 7PY      plan-3    NAE       0.020
 7PY      plan-3    NAG       0.020
 7PY      plan-3    NAC       0.020
 7PY      plan-3    CAB       0.020
 7PY      plan-3    CAH       0.020
 7PY      plan-3    CAA       0.020
 7PY      plan-3    NAI       0.020
 7PY      plan-3    CAL       0.020
 7PY      plan-3    CAK       0.020
 7PY      plan-3    HAB       0.020
 7PY      plan-3    HAL       0.020
 7PY      plan-3    HAK       0.020
 7PY      plan-3    CAJ       0.020
 7PY      plan-3    HAE       0.020
 7PY      plan-4    CAJ       0.020
 7PY      plan-4    NAI       0.020
 7PY      plan-4    CAM       0.020
 7PY      plan-4    NAQ       0.020
 7PY      plan-4    CAN       0.020
 7PY      plan-4    CAO       0.020
 7PY      plan-4    CAP       0.020
 7PY      plan-4    HAM       0.020
 7PY      plan-4    HAN       0.020
 7PY      plan-4    HAO       0.020
 7PY      plan-4    HAP       0.020
# ------------------------------------------------------
