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
X2K      X2K '(3Z)-5-amino-3-[(3,5-dimethyl-1H-pyr' non-polymer        34  19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_X2K
#
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
 X2K           OAD    O    O         0.000      0.000    0.000    0.000
 X2K           CAP    C    CR5       0.000     -1.152   -0.372    0.139
 X2K           NAK    N    NR15      0.000     -1.545   -1.593    0.538
 X2K           HAK    H    H         0.000     -0.894   -2.368    0.781
 X2K           CAR    C    CR56      0.000     -2.932   -1.690    0.584
 X2K           CAG    C    CR16      0.000     -3.775   -2.741    0.927
 X2K           HAG    H    H         0.000     -3.356   -3.694    1.225
 X2K           CAF    C    CR16      0.000     -5.144   -2.574    0.889
 X2K           HAF    H    H         0.000     -5.793   -3.398    1.159
 X2K           CAM    C    CR6       0.000     -5.697   -1.357    0.508
 X2K           NAC    N    NH2       0.000     -7.088   -1.200    0.472
 X2K           HAC2   H    H         0.000     -7.706   -1.970    0.723
 X2K           HAC1   H    H         0.000     -7.506   -0.314    0.195
 X2K           CAI    C    CR16      0.000     -4.871   -0.299    0.162
 X2K           HAI    H    H         0.000     -5.299    0.651   -0.136
 X2K           CAS    C    CR56      0.000     -3.491   -0.463    0.200
 X2K           CAQ    C    CR5       0.000     -2.354    0.436   -0.099
 X2K           CAE    C    C1        0.000     -2.413    1.753   -0.517
 X2K           HAE    H    H         0.000     -3.358    2.268   -0.543
 X2K           CAO    C    CR5       0.000     -1.235    2.421   -0.909
 X2K           CAN    C    CR5       0.000     -0.953    3.765   -0.724
 X2K           CAB    C    CH3       0.000     -1.847    4.785   -0.066
 X2K           HAB3   H    H         0.000     -2.451    4.309    0.662
 X2K           HAB2   H    H         0.000     -1.252    5.528    0.400
 X2K           HAB1   H    H         0.000     -2.466    5.237   -0.797
 X2K           NAJ    N    NR15      0.000     -0.152    1.857   -1.550
 X2K           HAJ    H    H         0.000     -0.065    0.860   -1.833
 X2K           CAL    C    CR5       0.000      0.781    2.821   -1.751
 X2K           CAA    C    CH3       0.000      2.118    2.620   -2.417
 X2K           HAA3   H    H         0.000      2.044    1.841   -3.131
 X2K           HAA2   H    H         0.000      2.411    3.516   -2.901
 X2K           HAA1   H    H         0.000      2.841    2.361   -1.687
 X2K           CAH    C    CR15      0.000      0.317    3.995   -1.256
 X2K           HAH    H    H         0.000      0.839    4.943   -1.271
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
 X2K      OAD    n/a    CAP    START
 X2K      CAP    OAD    CAQ    .
 X2K      NAK    CAP    CAR    .
 X2K      HAK    NAK    .      .
 X2K      CAR    NAK    CAS    .
 X2K      CAG    CAR    CAF    .
 X2K      HAG    CAG    .      .
 X2K      CAF    CAG    CAM    .
 X2K      HAF    CAF    .      .
 X2K      CAM    CAF    CAI    .
 X2K      NAC    CAM    HAC1   .
 X2K      HAC2   NAC    .      .
 X2K      HAC1   NAC    .      .
 X2K      CAI    CAM    HAI    .
 X2K      HAI    CAI    .      .
 X2K      CAS    CAR    .      .
 X2K      CAQ    CAP    CAE    .
 X2K      CAE    CAQ    CAO    .
 X2K      HAE    CAE    .      .
 X2K      CAO    CAE    NAJ    .
 X2K      CAN    CAO    CAB    .
 X2K      CAB    CAN    HAB1   .
 X2K      HAB3   CAB    .      .
 X2K      HAB2   CAB    .      .
 X2K      HAB1   CAB    .      .
 X2K      NAJ    CAO    CAL    .
 X2K      HAJ    NAJ    .      .
 X2K      CAL    NAJ    CAH    .
 X2K      CAA    CAL    HAA1   .
 X2K      HAA3   CAA    .      .
 X2K      HAA2   CAA    .      .
 X2K      HAA1   CAA    .      .
 X2K      CAH    CAL    HAH    .
 X2K      HAH    CAH    .      END
 X2K      CAN    CAH    .    ADD
 X2K      CAQ    CAS    .    ADD
 X2K      CAS    CAI    .    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
 X2K      CAB    CAN       single      1.506    0.020
 X2K      CAN    CAH       single      1.387    0.020
 X2K      CAN    CAO       double      1.490    0.020
 X2K      CAH    CAL       double      1.387    0.020
 X2K      CAA    CAL       single      1.506    0.020
 X2K      CAL    NAJ       single      1.340    0.020
 X2K      NAJ    CAO       single      1.340    0.020
 X2K      CAO    CAE       single      1.483    0.020
 X2K      CAE    CAQ       double      1.483    0.020
 X2K      CAQ    CAS       single      1.490    0.020
 X2K      CAQ    CAP       single      1.490    0.020
 X2K      CAS    CAI       single      1.390    0.020
 X2K      CAS    CAR       double      1.490    0.020
 X2K      CAI    CAM       double      1.390    0.020
 X2K      NAC    CAM       single      1.355    0.020
 X2K      CAM    CAF       single      1.390    0.020
 X2K      CAF    CAG       double      1.390    0.020
 X2K      CAG    CAR       single      1.390    0.020
 X2K      CAR    NAK       single      1.340    0.020
 X2K      NAK    CAP       single      1.340    0.020
 X2K      CAP    OAD       double      1.285    0.020
 X2K      HAB1   CAB       single      1.059    0.020
 X2K      HAB2   CAB       single      1.059    0.020
 X2K      HAB3   CAB       single      1.059    0.020
 X2K      HAH    CAH       single      1.083    0.020
 X2K      HAA1   CAA       single      1.059    0.020
 X2K      HAA2   CAA       single      1.059    0.020
 X2K      HAA3   CAA       single      1.059    0.020
 X2K      HAJ    NAJ       single      1.040    0.020
 X2K      HAE    CAE       single      1.077    0.020
 X2K      HAI    CAI       single      1.083    0.020
 X2K      HAC1   NAC       single      1.010    0.020
 X2K      HAC2   NAC       single      1.010    0.020
 X2K      HAF    CAF       single      1.083    0.020
 X2K      HAG    CAG       single      1.083    0.020
 X2K      HAK    NAK       single      1.040    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
 X2K      OAD    CAP    NAK     108.000    3.000
 X2K      OAD    CAP    CAQ     108.000    3.000
 X2K      NAK    CAP    CAQ     108.000    3.000
 X2K      CAP    NAK    HAK     126.000    3.000
 X2K      CAP    NAK    CAR     108.000    3.000
 X2K      HAK    NAK    CAR     126.000    3.000
 X2K      NAK    CAR    CAG     132.000    3.000
 X2K      NAK    CAR    CAS     108.000    3.000
 X2K      CAG    CAR    CAS     120.000    3.000
 X2K      CAR    CAG    HAG     120.000    3.000
 X2K      CAR    CAG    CAF     120.000    3.000
 X2K      HAG    CAG    CAF     120.000    3.000
 X2K      CAG    CAF    HAF     120.000    3.000
 X2K      CAG    CAF    CAM     120.000    3.000
 X2K      HAF    CAF    CAM     120.000    3.000
 X2K      CAF    CAM    NAC     120.000    3.000
 X2K      CAF    CAM    CAI     120.000    3.000
 X2K      NAC    CAM    CAI     120.000    3.000
 X2K      CAM    NAC    HAC2    120.000    3.000
 X2K      CAM    NAC    HAC1    120.000    3.000
 X2K      HAC2   NAC    HAC1    120.000    3.000
 X2K      CAM    CAI    HAI     120.000    3.000
 X2K      CAM    CAI    CAS     120.000    3.000
 X2K      HAI    CAI    CAS     120.000    3.000
 X2K      CAR    CAS    CAQ     108.000    3.000
 X2K      CAR    CAS    CAI     120.000    3.000
 X2K      CAQ    CAS    CAI     126.000    3.000
 X2K      CAP    CAQ    CAE     117.000    3.000
 X2K      CAP    CAQ    CAS     108.000    3.000
 X2K      CAE    CAQ    CAS     108.000    3.000
 X2K      CAQ    CAE    HAE     120.000    3.000
 X2K      CAQ    CAE    CAO     120.000    3.000
 X2K      HAE    CAE    CAO     120.000    3.000
 X2K      CAE    CAO    CAN     117.000    3.000
 X2K      CAE    CAO    NAJ     108.000    3.000
 X2K      CAN    CAO    NAJ     108.000    3.000
 X2K      CAO    CAN    CAB     126.000    3.000
 X2K      CAO    CAN    CAH     108.000    3.000
 X2K      CAB    CAN    CAH     108.000    3.000
 X2K      CAN    CAB    HAB3    109.470    3.000
 X2K      CAN    CAB    HAB2    109.470    3.000
 X2K      CAN    CAB    HAB1    109.470    3.000
 X2K      HAB3   CAB    HAB2    109.470    3.000
 X2K      HAB3   CAB    HAB1    109.470    3.000
 X2K      HAB2   CAB    HAB1    109.470    3.000
 X2K      CAO    NAJ    HAJ     126.000    3.000
 X2K      CAO    NAJ    CAL     108.000    3.000
 X2K      HAJ    NAJ    CAL     126.000    3.000
 X2K      NAJ    CAL    CAA     126.000    3.000
 X2K      NAJ    CAL    CAH     108.000    3.000
 X2K      CAA    CAL    CAH     108.000    3.000
 X2K      CAL    CAA    HAA3    109.470    3.000
 X2K      CAL    CAA    HAA2    109.470    3.000
 X2K      CAL    CAA    HAA1    109.470    3.000
 X2K      HAA3   CAA    HAA2    109.470    3.000
 X2K      HAA3   CAA    HAA1    109.470    3.000
 X2K      HAA2   CAA    HAA1    109.470    3.000
 X2K      CAL    CAH    HAH     126.000    3.000
 X2K      CAL    CAH    CAN     108.000    3.000
 X2K      HAH    CAH    CAN     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
 X2K      CONST_1  OAD    CAP    NAK    CAR      180.000    0.000   0
 X2K      CONST_2  CAP    NAK    CAR    CAS        0.000    0.000   0
 X2K      CONST_3  NAK    CAR    CAG    CAF      180.000    0.000   0
 X2K      CONST_4  CAR    CAG    CAF    CAM        0.000    0.000   0
 X2K      CONST_5  CAG    CAF    CAM    CAI        0.000    0.000   0
 X2K      CONST_6  CAF    CAM    NAC    HAC1     179.975    0.000   0
 X2K      CONST_7  CAF    CAM    CAI    CAS        0.000    0.000   0
 X2K      CONST_8  NAK    CAR    CAS    CAQ        0.000    0.000   0
 X2K      CONST_9  CAR    CAS    CAI    CAM        0.000    0.000   0
 X2K      CONST_10 OAD    CAP    CAQ    CAE        0.000    0.000   0
 X2K      CONST_11 CAP    CAQ    CAS    CAR        0.000    0.000   0
 X2K      CONST_12 CAP    CAQ    CAE    CAO        7.225    0.000   0
 X2K      var_1    CAQ    CAE    CAO    NAJ       34.141   20.000   1
 X2K      CONST_13 CAE    CAO    CAN    CAB        0.000    0.000   0
 X2K      CONST_14 CAO    CAN    CAH    CAL        0.000    0.000   0
 X2K      var_2    CAO    CAN    CAB    HAB1     -90.314   20.000   1
 X2K      CONST_15 CAE    CAO    NAJ    CAL      180.000    0.000   0
 X2K      CONST_16 CAO    NAJ    CAL    CAH        0.000    0.000   0
 X2K      var_3    NAJ    CAL    CAA    HAA1     -89.996   20.000   1
 X2K      CONST_17 NAJ    CAL    CAH    CAN        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
 X2K      plan-1    CAN       0.020
 X2K      plan-1    CAB       0.020
 X2K      plan-1    CAH       0.020
 X2K      plan-1    CAO       0.020
 X2K      plan-1    CAL       0.020
 X2K      plan-1    NAJ       0.020
 X2K      plan-1    HAH       0.020
 X2K      plan-1    CAA       0.020
 X2K      plan-1    HAJ       0.020
 X2K      plan-1    CAE       0.020
 X2K      plan-1    HAE       0.020
 X2K      plan-2    CAE       0.020
 X2K      plan-2    CAO       0.020
 X2K      plan-2    CAQ       0.020
 X2K      plan-2    HAE       0.020
 X2K      plan-2    CAS       0.020
 X2K      plan-2    CAP       0.020
 X2K      plan-2    NAK       0.020
 X2K      plan-2    CAI       0.020
 X2K      plan-2    CAR       0.020
 X2K      plan-2    CAM       0.020
 X2K      plan-2    CAF       0.020
 X2K      plan-2    CAG       0.020
 X2K      plan-2    HAI       0.020
 X2K      plan-2    NAC       0.020
 X2K      plan-2    HAF       0.020
 X2K      plan-2    HAG       0.020
 X2K      plan-2    HAK       0.020
 X2K      plan-2    OAD       0.020
 X2K      plan-2    HAC2      0.020
 X2K      plan-2    HAC1      0.020
 X2K      plan-3    NAC       0.020
 X2K      plan-3    CAM       0.020
 X2K      plan-3    HAC1      0.020
 X2K      plan-3    HAC2      0.020
# ------------------------------------------------------
