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
RDE      RDE '2-(3-AMINO-2,5,6-TRIMETHOXYPHENYL)ET' non-polymer        47  27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RDE
#
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
 RDE           CLAH   CL   CL        0.000      0.000    0.000    0.000
 RDE           CAV    C    CR6       0.000     -1.237   -0.763   -0.948
 RDE           CAK    C    CR16      0.000     -2.563   -0.539   -0.655
 RDE           HAK1   H    H         0.000     -2.833    0.112    0.167
 RDE           CAT    C    CR6       0.000     -0.884   -1.600   -2.005
 RDE           OAF    O    OH1       0.000      0.424   -1.816   -2.288
 RDE           HAA    H    H         0.000      0.739   -2.581   -1.787
 RDE           CAI    C    CR16      0.000     -1.866   -2.214   -2.768
 RDE           HAI1   H    H         0.000     -1.586   -2.861   -3.590
 RDE           CAU    C    CR6       0.000     -3.203   -2.002   -2.479
 RDE           OAG    O    OH1       0.000     -4.164   -2.602   -3.225
 RDE           HAB    H    H         0.000     -4.384   -3.459   -2.836
 RDE           CAX    C    CR6       0.000     -3.561   -1.154   -1.418
 RDE           CAR    C    C         0.000     -4.980   -0.918   -1.108
 RDE           OAE    O    O        -0.500     -5.870   -1.469   -1.792
 RDE           OAQ    O    O2       -0.500     -5.295   -0.166   -0.159
 RDE           CAL    C    CH2       0.000     -6.720    0.124    0.221
 RDE           HAL1   H    H         0.000     -7.202   -0.825    0.463
 RDE           HAL2   H    H         0.000     -7.213    0.570   -0.646
 RDE           CAM    C    CH2       0.000     -6.829    1.074    1.416
 RDE           HAM1   H    H         0.000     -6.277    1.991    1.204
 RDE           HAM2   H    H         0.000     -6.408    0.593    2.302
 RDE           CAY    C    CR6       0.000     -8.278    1.404    1.664
 RDE           CBA    C    CR6       0.000     -9.013    0.658    2.573
 RDE           OAP    O    O2        0.000     -8.427   -0.375    3.236
 RDE           CAC    C    CH3       0.000     -7.980    0.139    4.492
 RDE           HAC3   H    H         0.000     -7.350    0.975    4.327
 RDE           HAC2   H    H         0.000     -8.816    0.436    5.070
 RDE           HAC1   H    H         0.000     -7.442   -0.612    5.010
 RDE           CAZ    C    CR6       0.000     -8.875    2.456    0.990
 RDE           OAO    O    O2        0.000     -8.151    3.192    0.101
 RDE           CAB    C    CH3       0.000     -7.624    4.307    0.822
 RDE           HAB3   H    H         0.000     -6.957    3.963    1.569
 RDE           HAB2   H    H         0.000     -7.107    4.947    0.155
 RDE           HAB1   H    H         0.000     -8.418    4.841    1.278
 RDE           CAS    C    CR6       0.000    -10.213    2.762    1.220
 RDE           NAD    N    NH2       0.000    -10.817    3.827    0.536
 RDE           HAC    H    H         0.000    -11.796    4.061    0.694
 RDE           HAD    H    H         0.000    -10.289    4.386   -0.131
 RDE           CAJ    C    CR16      0.000    -10.950    2.011    2.124
 RDE           HAJ1   H    H         0.000    -11.991    2.247    2.302
 RDE           CAW    C    CR6       0.000    -10.352    0.959    2.800
 RDE           OAN    O    O2        0.000    -11.073    0.223    3.687
 RDE           CAA    C    CH3       0.000    -12.392    0.773    3.703
 RDE           HAA3   H    H         0.000    -12.993    0.229    4.386
 RDE           HAA2   H    H         0.000    -12.349    1.788    4.003
 RDE           HAA1   H    H         0.000    -12.814    0.709    2.734
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
 RDE      CLAH   n/a    CAV    START
 RDE      CAV    CLAH   CAT    .
 RDE      CAK    CAV    HAK1   .
 RDE      HAK1   CAK    .      .
 RDE      CAT    CAV    CAI    .
 RDE      OAF    CAT    HAA    .
 RDE      HAA    OAF    .      .
 RDE      CAI    CAT    CAU    .
 RDE      HAI1   CAI    .      .
 RDE      CAU    CAI    CAX    .
 RDE      OAG    CAU    HAB    .
 RDE      HAB    OAG    .      .
 RDE      CAX    CAU    CAR    .
 RDE      CAR    CAX    OAQ    .
 RDE      OAE    CAR    .      .
 RDE      OAQ    CAR    CAL    .
 RDE      CAL    OAQ    CAM    .
 RDE      HAL1   CAL    .      .
 RDE      HAL2   CAL    .      .
 RDE      CAM    CAL    CAY    .
 RDE      HAM1   CAM    .      .
 RDE      HAM2   CAM    .      .
 RDE      CAY    CAM    CAZ    .
 RDE      CBA    CAY    OAP    .
 RDE      OAP    CBA    CAC    .
 RDE      CAC    OAP    HAC1   .
 RDE      HAC3   CAC    .      .
 RDE      HAC2   CAC    .      .
 RDE      HAC1   CAC    .      .
 RDE      CAZ    CAY    CAS    .
 RDE      OAO    CAZ    CAB    .
 RDE      CAB    OAO    HAB1   .
 RDE      HAB3   CAB    .      .
 RDE      HAB2   CAB    .      .
 RDE      HAB1   CAB    .      .
 RDE      CAS    CAZ    CAJ    .
 RDE      NAD    CAS    HAD    .
 RDE      HAC    NAD    .      .
 RDE      HAD    NAD    .      .
 RDE      CAJ    CAS    CAW    .
 RDE      HAJ1   CAJ    .      .
 RDE      CAW    CAJ    OAN    .
 RDE      OAN    CAW    CAA    .
 RDE      CAA    OAN    HAA1   .
 RDE      HAA3   CAA    .      .
 RDE      HAA2   CAA    .      .
 RDE      HAA1   CAA    .      END
 RDE      CBA    CAW    .    ADD
 RDE      CAX    CAK    .    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
 RDE      CAC    OAP       single      1.426    0.020
 RDE      HAC1   CAC       single      1.059    0.020
 RDE      HAC2   CAC       single      1.059    0.020
 RDE      HAC3   CAC       single      1.059    0.020
 RDE      OAP    CBA       single      1.370    0.020
 RDE      CBA    CAW       single      1.487    0.020
 RDE      CBA    CAY       double      1.487    0.020
 RDE      OAN    CAW       single      1.370    0.020
 RDE      CAW    CAJ       double      1.390    0.020
 RDE      CAA    OAN       single      1.426    0.020
 RDE      HAA1   CAA       single      1.059    0.020
 RDE      HAA2   CAA       single      1.059    0.020
 RDE      HAA3   CAA       single      1.059    0.020
 RDE      CAJ    CAS       single      1.390    0.020
 RDE      HAJ1   CAJ       single      1.083    0.020
 RDE      NAD    CAS       single      1.355    0.020
 RDE      CAS    CAZ       double      1.487    0.020
 RDE      HAD    NAD       single      1.010    0.020
 RDE      HAC    NAD       single      1.010    0.020
 RDE      OAO    CAZ       single      1.370    0.020
 RDE      CAZ    CAY       single      1.487    0.020
 RDE      CAB    OAO       single      1.426    0.020
 RDE      HAB1   CAB       single      1.059    0.020
 RDE      HAB2   CAB       single      1.059    0.020
 RDE      HAB3   CAB       single      1.059    0.020
 RDE      CAY    CAM       single      1.511    0.020
 RDE      CAM    CAL       single      1.524    0.020
 RDE      HAM1   CAM       single      1.092    0.020
 RDE      HAM2   CAM       single      1.092    0.020
 RDE      CAL    OAQ       single      1.426    0.020
 RDE      HAL1   CAL       single      1.092    0.020
 RDE      HAL2   CAL       single      1.092    0.020
 RDE      OAQ    CAR       deloc       1.454    0.020
 RDE      OAE    CAR       deloc       1.220    0.020
 RDE      CAR    CAX       single      1.500    0.020
 RDE      CAX    CAK       single      1.390    0.020
 RDE      CAX    CAU       double      1.487    0.020
 RDE      CAK    CAV       double      1.390    0.020
 RDE      HAK1   CAK       single      1.083    0.020
 RDE      CAV    CLAH      single      1.795    0.020
 RDE      CAT    CAV       single      1.487    0.020
 RDE      OAF    CAT       single      1.362    0.020
 RDE      CAI    CAT       double      1.390    0.020
 RDE      HAA    OAF       single      0.967    0.020
 RDE      CAU    CAI       single      1.390    0.020
 RDE      HAI1   CAI       single      1.083    0.020
 RDE      OAG    CAU       single      1.362    0.020
 RDE      HAB    OAG       single      0.967    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
 RDE      CLAH   CAV    CAK     120.000    3.000
 RDE      CLAH   CAV    CAT     120.000    3.000
 RDE      CAK    CAV    CAT     120.000    3.000
 RDE      CAV    CAK    HAK1    120.000    3.000
 RDE      CAV    CAK    CAX     120.000    3.000
 RDE      HAK1   CAK    CAX     120.000    3.000
 RDE      CAV    CAT    OAF     120.000    3.000
 RDE      CAV    CAT    CAI     120.000    3.000
 RDE      OAF    CAT    CAI     120.000    3.000
 RDE      CAT    OAF    HAA     109.470    3.000
 RDE      CAT    CAI    HAI1    120.000    3.000
 RDE      CAT    CAI    CAU     120.000    3.000
 RDE      HAI1   CAI    CAU     120.000    3.000
 RDE      CAI    CAU    OAG     120.000    3.000
 RDE      CAI    CAU    CAX     120.000    3.000
 RDE      OAG    CAU    CAX     120.000    3.000
 RDE      CAU    OAG    HAB     109.470    3.000
 RDE      CAU    CAX    CAR     120.000    3.000
 RDE      CAU    CAX    CAK     120.000    3.000
 RDE      CAR    CAX    CAK     120.000    3.000
 RDE      CAX    CAR    OAE     120.500    3.000
 RDE      CAX    CAR    OAQ     120.000    3.000
 RDE      OAE    CAR    OAQ     119.000    3.000
 RDE      CAR    OAQ    CAL     120.000    3.000
 RDE      OAQ    CAL    HAL1    109.470    3.000
 RDE      OAQ    CAL    HAL2    109.470    3.000
 RDE      OAQ    CAL    CAM     109.470    3.000
 RDE      HAL1   CAL    HAL2    107.900    3.000
 RDE      HAL1   CAL    CAM     109.470    3.000
 RDE      HAL2   CAL    CAM     109.470    3.000
 RDE      CAL    CAM    HAM1    109.470    3.000
 RDE      CAL    CAM    HAM2    109.470    3.000
 RDE      CAL    CAM    CAY     109.470    3.000
 RDE      HAM1   CAM    HAM2    107.900    3.000
 RDE      HAM1   CAM    CAY     109.470    3.000
 RDE      HAM2   CAM    CAY     109.470    3.000
 RDE      CAM    CAY    CBA     120.000    3.000
 RDE      CAM    CAY    CAZ     120.000    3.000
 RDE      CBA    CAY    CAZ     120.000    3.000
 RDE      CAY    CBA    OAP     120.000    3.000
 RDE      CAY    CBA    CAW     120.000    3.000
 RDE      OAP    CBA    CAW     120.000    3.000
 RDE      CBA    OAP    CAC     120.000    3.000
 RDE      OAP    CAC    HAC3    109.470    3.000
 RDE      OAP    CAC    HAC2    109.470    3.000
 RDE      OAP    CAC    HAC1    109.470    3.000
 RDE      HAC3   CAC    HAC2    109.470    3.000
 RDE      HAC3   CAC    HAC1    109.470    3.000
 RDE      HAC2   CAC    HAC1    109.470    3.000
 RDE      CAY    CAZ    OAO     120.000    3.000
 RDE      CAY    CAZ    CAS     120.000    3.000
 RDE      OAO    CAZ    CAS     120.000    3.000
 RDE      CAZ    OAO    CAB     120.000    3.000
 RDE      OAO    CAB    HAB3    109.470    3.000
 RDE      OAO    CAB    HAB2    109.470    3.000
 RDE      OAO    CAB    HAB1    109.470    3.000
 RDE      HAB3   CAB    HAB2    109.470    3.000
 RDE      HAB3   CAB    HAB1    109.470    3.000
 RDE      HAB2   CAB    HAB1    109.470    3.000
 RDE      CAZ    CAS    NAD     120.000    3.000
 RDE      CAZ    CAS    CAJ     120.000    3.000
 RDE      NAD    CAS    CAJ     120.000    3.000
 RDE      CAS    NAD    HAC     120.000    3.000
 RDE      CAS    NAD    HAD     120.000    3.000
 RDE      HAC    NAD    HAD     120.000    3.000
 RDE      CAS    CAJ    HAJ1    120.000    3.000
 RDE      CAS    CAJ    CAW     120.000    3.000
 RDE      HAJ1   CAJ    CAW     120.000    3.000
 RDE      CAJ    CAW    OAN     120.000    3.000
 RDE      CAJ    CAW    CBA     120.000    3.000
 RDE      OAN    CAW    CBA     120.000    3.000
 RDE      CAW    OAN    CAA     120.000    3.000
 RDE      OAN    CAA    HAA3    109.470    3.000
 RDE      OAN    CAA    HAA2    109.470    3.000
 RDE      OAN    CAA    HAA1    109.470    3.000
 RDE      HAA3   CAA    HAA2    109.470    3.000
 RDE      HAA3   CAA    HAA1    109.470    3.000
 RDE      HAA2   CAA    HAA1    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
 RDE      CONST_1  CLAH   CAV    CAK    CAX      180.000    0.000   0
 RDE      CONST_2  CLAH   CAV    CAT    CAI      180.000    0.000   0
 RDE      var_1    CAV    CAT    OAF    HAA       89.914   20.000   1
 RDE      CONST_3  CAV    CAT    CAI    CAU        0.000    0.000   0
 RDE      CONST_4  CAT    CAI    CAU    CAX        0.000    0.000   0
 RDE      var_2    CAI    CAU    OAG    HAB       90.029   20.000   1
 RDE      CONST_5  CAI    CAU    CAX    CAR      180.000    0.000   0
 RDE      CONST_6  CAU    CAX    CAK    CAV        0.000    0.000   0
 RDE      var_3    CAU    CAX    CAR    OAQ      179.764   20.000   1
 RDE      var_4    CAX    CAR    OAQ    CAL     -179.985   20.000   1
 RDE      var_5    CAR    OAQ    CAL    CAM      179.964   20.000   1
 RDE      var_6    OAQ    CAL    CAM    CAY      175.408   20.000   3
 RDE      var_7    CAL    CAM    CAY    CAZ      -86.818   20.000   2
 RDE      CONST_7  CAM    CAY    CBA    OAP        0.000    0.000   0
 RDE      CONST_8  CAY    CBA    CAW    CAJ        0.000    0.000   0
 RDE      var_8    CAY    CBA    OAP    CAC       94.979   20.000   1
 RDE      var_9    CBA    OAP    CAC    HAC1    -175.187   20.000   1
 RDE      CONST_9  CAM    CAY    CAZ    CAS      180.000    0.000   0
 RDE      var_10   CAY    CAZ    OAO    CAB      -93.076   20.000   1
 RDE      var_11   CAZ    OAO    CAB    HAB1     -56.147   20.000   1
 RDE      CONST_10 CAY    CAZ    CAS    CAJ        0.000    0.000   0
 RDE      CONST_11 CAZ    CAS    NAD    HAD       -0.062    0.000   0
 RDE      CONST_12 CAZ    CAS    CAJ    CAW        0.000    0.000   0
 RDE      CONST_13 CAS    CAJ    CAW    OAN      180.000    0.000   0
 RDE      var_12   CAJ    CAW    OAN    CAA       -0.066   20.000   1
 RDE      var_13   CAW    OAN    CAA    HAA1      60.059   20.000   1
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
 RDE      plan-1    CBA       0.020
 RDE      plan-1    OAP       0.020
 RDE      plan-1    CAW       0.020
 RDE      plan-1    CAY       0.020
 RDE      plan-1    CAJ       0.020
 RDE      plan-1    CAS       0.020
 RDE      plan-1    CAZ       0.020
 RDE      plan-1    OAN       0.020
 RDE      plan-1    HAJ1      0.020
 RDE      plan-1    NAD       0.020
 RDE      plan-1    OAO       0.020
 RDE      plan-1    CAM       0.020
 RDE      plan-1    HAC       0.020
 RDE      plan-1    HAD       0.020
 RDE      plan-2    NAD       0.020
 RDE      plan-2    CAS       0.020
 RDE      plan-2    HAD       0.020
 RDE      plan-2    HAC       0.020
 RDE      plan-3    CAR       0.020
 RDE      plan-3    OAQ       0.020
 RDE      plan-3    OAE       0.020
 RDE      plan-3    CAX       0.020
 RDE      plan-4    CAX       0.020
 RDE      plan-4    CAR       0.020
 RDE      plan-4    CAK       0.020
 RDE      plan-4    CAU       0.020
 RDE      plan-4    CAV       0.020
 RDE      plan-4    CAT       0.020
 RDE      plan-4    CAI       0.020
 RDE      plan-4    HAK1      0.020
 RDE      plan-4    CLAH      0.020
 RDE      plan-4    OAF       0.020
 RDE      plan-4    HAI1      0.020
 RDE      plan-4    OAG       0.020
# ------------------------------------------------------
