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
MXD      MXD '6-PIPERIDIN-1-YLPYRIMIDINE-2,4-DIAMI' non-polymer        30  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MXD
#
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
 MXD           OAN    O    O        -1.000      0.000    0.000    0.000
 MXD           NAC    N    NR6       1.000     -1.413    0.047    0.070
 MXD           CAE    C    CR6       0.000     -2.024    1.216    0.249
 MXD           NAO    N    NH2       0.000     -1.286    2.386    0.359
 MXD           HAO2   H    H         0.000     -0.271    2.364    0.309
 MXD           HAO1   H    H         0.000     -1.750    3.280    0.490
 MXD           CAA    C    CR6       0.000     -2.110   -1.075   -0.030
 MXD           NAM    N    NH2       0.000     -1.438   -2.274   -0.209
 MXD           HAM2   H    H         0.000     -0.424   -2.296   -0.258
 MXD           HAM1   H    H         0.000     -1.952   -3.147   -0.292
 MXD           NAB    N    NRD6      0.000     -3.434   -1.080    0.030
 MXD           CAD    C    CR6       0.000     -4.113    0.052    0.201
 MXD           CAF    C    CR16      0.000     -3.414    1.250    0.316
 MXD           HAF    H    H         0.000     -3.939    2.187    0.455
 MXD           NAI    N    NT        0.000     -5.500    0.038    0.263
 MXD           CAK    C    CH2       0.000     -5.981    0.768   -0.914
 MXD           HAK1   H    H         0.000     -5.620    0.274   -1.818
 MXD           HAK2   H    H         0.000     -5.602    1.792   -0.883
 MXD           CAL    C    CH2       0.000     -7.511    0.789   -0.919
 MXD           HAL1   H    H         0.000     -7.866    1.353   -1.784
 MXD           HAL2   H    H         0.000     -7.873    1.261   -0.004
 MXD           CAJ    C    CH2       0.000     -8.034   -0.648   -0.996
 MXD           HAJ1   H    H         0.000     -7.738   -1.098   -1.946
 MXD           HAJ2   H    H         0.000     -9.124   -0.647   -0.919
 MXD           CAH    C    CH2       0.000     -7.440   -1.457    0.161
 MXD           HAH1   H    H         0.000     -7.743   -2.502    0.071
 MXD           HAH2   H    H         0.000     -7.800   -1.056    1.111
 MXD           CAG    C    CH2       0.000     -5.913   -1.360    0.110
 MXD           HAG2   H    H         0.000     -5.560   -1.743   -0.850
 MXD           HAG1   H    H         0.000     -5.487   -1.958    0.918
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
 MXD      OAN    n/a    NAC    START
 MXD      NAC    OAN    CAA    .
 MXD      CAE    NAC    NAO    .
 MXD      NAO    CAE    HAO1   .
 MXD      HAO2   NAO    .      .
 MXD      HAO1   NAO    .      .
 MXD      CAA    NAC    NAB    .
 MXD      NAM    CAA    HAM1   .
 MXD      HAM2   NAM    .      .
 MXD      HAM1   NAM    .      .
 MXD      NAB    CAA    CAD    .
 MXD      CAD    NAB    NAI    .
 MXD      CAF    CAD    HAF    .
 MXD      HAF    CAF    .      .
 MXD      NAI    CAD    CAK    .
 MXD      CAK    NAI    CAL    .
 MXD      HAK1   CAK    .      .
 MXD      HAK2   CAK    .      .
 MXD      CAL    CAK    CAJ    .
 MXD      HAL1   CAL    .      .
 MXD      HAL2   CAL    .      .
 MXD      CAJ    CAL    CAH    .
 MXD      HAJ1   CAJ    .      .
 MXD      HAJ2   CAJ    .      .
 MXD      CAH    CAJ    CAG    .
 MXD      HAH1   CAH    .      .
 MXD      HAH2   CAH    .      .
 MXD      CAG    CAH    HAG1   .
 MXD      HAG2   CAG    .      .
 MXD      HAG1   CAG    .      END
 MXD      CAE    CAF    .    ADD
 MXD      NAI    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
 MXD      NAO    CAE       single      1.355    0.020
 MXD      HAO1   NAO       single      1.010    0.020
 MXD      HAO2   NAO       single      1.010    0.020
 MXD      CAE    CAF       double      1.390    0.020
 MXD      CAE    NAC       single      1.410    0.020
 MXD      CAF    CAD       single      1.390    0.020
 MXD      HAF    CAF       single      1.083    0.020
 MXD      NAC    OAN       single      1.240    0.020
 MXD      CAA    NAC       double      1.337    0.020
 MXD      NAM    CAA       single      1.355    0.020
 MXD      NAB    CAA       single      1.350    0.020
 MXD      HAM1   NAM       single      1.010    0.020
 MXD      HAM2   NAM       single      1.010    0.020
 MXD      CAD    NAB       double      1.350    0.020
 MXD      NAI    CAD       single      1.405    0.020
 MXD      NAI    CAG       single      1.469    0.020
 MXD      CAK    NAI       single      1.469    0.020
 MXD      CAG    CAH       single      1.524    0.020
 MXD      HAG1   CAG       single      1.092    0.020
 MXD      HAG2   CAG       single      1.092    0.020
 MXD      CAL    CAK       single      1.524    0.020
 MXD      HAK1   CAK       single      1.092    0.020
 MXD      HAK2   CAK       single      1.092    0.020
 MXD      CAJ    CAL       single      1.524    0.020
 MXD      HAL1   CAL       single      1.092    0.020
 MXD      HAL2   CAL       single      1.092    0.020
 MXD      CAH    CAJ       single      1.524    0.020
 MXD      HAJ1   CAJ       single      1.092    0.020
 MXD      HAJ2   CAJ       single      1.092    0.020
 MXD      HAH1   CAH       single      1.092    0.020
 MXD      HAH2   CAH       single      1.092    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
 MXD      OAN    NAC    CAE     120.000    3.000
 MXD      OAN    NAC    CAA     120.000    3.000
 MXD      CAE    NAC    CAA     120.000    3.000
 MXD      NAC    CAE    NAO     120.000    3.000
 MXD      NAC    CAE    CAF     120.000    3.000
 MXD      NAO    CAE    CAF     120.000    3.000
 MXD      CAE    NAO    HAO2    120.000    3.000
 MXD      CAE    NAO    HAO1    120.000    3.000
 MXD      HAO2   NAO    HAO1    120.000    3.000
 MXD      NAC    CAA    NAM     120.000    3.000
 MXD      NAC    CAA    NAB     120.000    3.000
 MXD      NAM    CAA    NAB     120.000    3.000
 MXD      CAA    NAM    HAM2    120.000    3.000
 MXD      CAA    NAM    HAM1    120.000    3.000
 MXD      HAM2   NAM    HAM1    120.000    3.000
 MXD      CAA    NAB    CAD     120.000    3.000
 MXD      NAB    CAD    CAF     120.000    3.000
 MXD      NAB    CAD    NAI     120.000    3.000
 MXD      CAF    CAD    NAI     120.000    3.000
 MXD      CAD    CAF    HAF     120.000    3.000
 MXD      CAD    CAF    CAE     120.000    3.000
 MXD      HAF    CAF    CAE     120.000    3.000
 MXD      CAD    NAI    CAK     109.500    3.000
 MXD      CAD    NAI    CAG     109.500    3.000
 MXD      CAK    NAI    CAG     109.470    3.000
 MXD      NAI    CAK    HAK1    109.470    3.000
 MXD      NAI    CAK    HAK2    109.470    3.000
 MXD      NAI    CAK    CAL     109.470    3.000
 MXD      HAK1   CAK    HAK2    107.900    3.000
 MXD      HAK1   CAK    CAL     109.470    3.000
 MXD      HAK2   CAK    CAL     109.470    3.000
 MXD      CAK    CAL    HAL1    109.470    3.000
 MXD      CAK    CAL    HAL2    109.470    3.000
 MXD      CAK    CAL    CAJ     111.000    3.000
 MXD      HAL1   CAL    HAL2    107.900    3.000
 MXD      HAL1   CAL    CAJ     109.470    3.000
 MXD      HAL2   CAL    CAJ     109.470    3.000
 MXD      CAL    CAJ    HAJ1    109.470    3.000
 MXD      CAL    CAJ    HAJ2    109.470    3.000
 MXD      CAL    CAJ    CAH     111.000    3.000
 MXD      HAJ1   CAJ    HAJ2    107.900    3.000
 MXD      HAJ1   CAJ    CAH     109.470    3.000
 MXD      HAJ2   CAJ    CAH     109.470    3.000
 MXD      CAJ    CAH    HAH1    109.470    3.000
 MXD      CAJ    CAH    HAH2    109.470    3.000
 MXD      CAJ    CAH    CAG     111.000    3.000
 MXD      HAH1   CAH    HAH2    107.900    3.000
 MXD      HAH1   CAH    CAG     109.470    3.000
 MXD      HAH2   CAH    CAG     109.470    3.000
 MXD      CAH    CAG    HAG2    109.470    3.000
 MXD      CAH    CAG    HAG1    109.470    3.000
 MXD      CAH    CAG    NAI     109.470    3.000
 MXD      HAG2   CAG    HAG1    107.900    3.000
 MXD      HAG2   CAG    NAI     109.470    3.000
 MXD      HAG1   CAG    NAI     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
 MXD      CONST_1  OAN    NAC    CAE    NAO        0.000    0.000   0
 MXD      CONST_2  NAC    CAE    CAF    CAD        0.000    0.000   0
 MXD      CONST_3  NAC    CAE    NAO    HAO1     179.689    0.000   0
 MXD      CONST_4  OAN    NAC    CAA    NAB      180.000    0.000   0
 MXD      CONST_5  NAC    CAA    NAM    HAM1    -179.755    0.000   0
 MXD      CONST_6  NAC    CAA    NAB    CAD        0.000    0.000   0
 MXD      CONST_7  CAA    NAB    CAD    NAI      180.000    0.000   0
 MXD      CONST_8  NAB    CAD    CAF    CAE        0.000    0.000   0
 MXD      var_1    NAB    CAD    NAI    CAK     -114.559   20.000   1
 MXD      var_2    CAD    NAI    CAG    CAH      180.000   20.000   1
 MXD      var_3    CAD    NAI    CAK    CAL      180.000   20.000   1
 MXD      var_4    NAI    CAK    CAL    CAJ      -60.000   20.000   3
 MXD      var_5    CAK    CAL    CAJ    CAH       60.000   20.000   3
 MXD      var_6    CAL    CAJ    CAH    CAG      -60.000   20.000   3
 MXD      var_7    CAJ    CAH    CAG    NAI       60.000   20.000   3
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
 MXD      chir_01  NAI    CAD    CAG    CAK       positiv
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
 MXD      plan-1    NAO       0.020
 MXD      plan-1    CAE       0.020
 MXD      plan-1    HAO1      0.020
 MXD      plan-1    HAO2      0.020
 MXD      plan-2    CAE       0.020
 MXD      plan-2    NAO       0.020
 MXD      plan-2    CAF       0.020
 MXD      plan-2    NAC       0.020
 MXD      plan-2    CAA       0.020
 MXD      plan-2    NAB       0.020
 MXD      plan-2    CAD       0.020
 MXD      plan-2    HAF       0.020
 MXD      plan-2    OAN       0.020
 MXD      plan-2    NAM       0.020
 MXD      plan-2    NAI       0.020
 MXD      plan-2    HAO2      0.020
 MXD      plan-2    HAO1      0.020
 MXD      plan-2    HAM2      0.020
 MXD      plan-2    HAM1      0.020
 MXD      plan-3    NAM       0.020
 MXD      plan-3    CAA       0.020
 MXD      plan-3    HAM1      0.020
 MXD      plan-3    HAM2      0.020
# ------------------------------------------------------
