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
XRG      XRG '1-methyl-3-(N-methylcarbamimidoyl)ur' non-polymer        19   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XRG
#
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
 XRG           OAD    O    O         0.000      0.000    0.000    0.000
 XRG           CAI    C    C         0.000     -0.562    1.078    0.000
 XRG           NAF    N    NH1       0.000      0.162    2.215    0.000
 XRG           HNAF   H    H         0.000     -0.304    3.111    0.000
 XRG           CAB    C    CH3       0.000      1.626    2.151    0.000
 XRG           HABB   H    H         0.000      1.961    1.636   -0.864
 XRG           HABA   H    H         0.000      2.027    3.133   -0.001
 XRG           HAB    H    H         0.000      1.961    1.637    0.865
 XRG           NAG    N    NH1       0.000     -1.909    1.137    0.000
 XRG           HNAG   H    H         0.000     -2.375    2.033    0.000
 XRG           CAH    C    C         0.000     -2.650   -0.028    0.000
 XRG           NAC    N    N         0.000     -2.049   -1.183    0.000
 XRG           HNAC   H    H         0.000     -2.554   -2.001    0.000
 XRG           NAE    N    NH1       0.000     -4.023    0.032    0.000
 XRG           HNAE   H    H         0.000     -4.490    0.928    0.000
 XRG           CAA    C    CH3       0.000     -4.810   -1.204    0.000
 XRG           HAAB   H    H         0.000     -4.581   -1.772    0.865
 XRG           HAAA   H    H         0.000     -5.844   -0.968    0.000
 XRG           HAA    H    H         0.000     -4.580   -1.773   -0.864
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
 XRG      OAD    n/a    CAI    START
 XRG      CAI    OAD    NAG    .
 XRG      NAF    CAI    CAB    .
 XRG      HNAF   NAF    .      .
 XRG      CAB    NAF    HAB    .
 XRG      HABB   CAB    .      .
 XRG      HABA   CAB    .      .
 XRG      HAB    CAB    .      .
 XRG      NAG    CAI    CAH    .
 XRG      HNAG   NAG    .      .
 XRG      CAH    NAG    NAE    .
 XRG      NAC    CAH    HNAC   .
 XRG      HNAC   NAC    .      .
 XRG      NAE    CAH    CAA    .
 XRG      HNAE   NAE    .      .
 XRG      CAA    NAE    HAA    .
 XRG      HAAB   CAA    .      .
 XRG      HAAA   CAA    .      .
 XRG      HAA    CAA    .      END
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
 XRG      CAB    NAF       single      1.450    0.020
 XRG      NAF    CAI       single      1.330    0.020
 XRG      CAI    OAD       double      1.220    0.020
 XRG      NAG    CAI       single      1.330    0.020
 XRG      CAH    NAG       single      1.330    0.020
 XRG      NAC    CAH       double      1.260    0.020
 XRG      NAE    CAH       single      1.330    0.020
 XRG      CAA    NAE       single      1.450    0.020
 XRG      HAB    CAB       single      1.059    0.020
 XRG      HABA   CAB       single      1.059    0.020
 XRG      HABB   CAB       single      1.059    0.020
 XRG      HNAF   NAF       single      1.010    0.020
 XRG      HNAG   NAG       single      1.010    0.020
 XRG      HNAC   NAC       single      0.954    0.020
 XRG      HNAE   NAE       single      1.010    0.020
 XRG      HAA    CAA       single      1.059    0.020
 XRG      HAAA   CAA       single      1.059    0.020
 XRG      HAAB   CAA       single      1.059    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
 XRG      OAD    CAI    NAF     123.000    3.000
 XRG      OAD    CAI    NAG     123.000    3.000
 XRG      NAF    CAI    NAG     120.000    3.000
 XRG      CAI    NAF    HNAF    120.000    3.000
 XRG      CAI    NAF    CAB     121.500    3.000
 XRG      HNAF   NAF    CAB     118.500    3.000
 XRG      NAF    CAB    HABB    109.470    3.000
 XRG      NAF    CAB    HABA    109.470    3.000
 XRG      NAF    CAB    HAB     109.470    3.000
 XRG      HABB   CAB    HABA    109.470    3.000
 XRG      HABB   CAB    HAB     109.470    3.000
 XRG      HABA   CAB    HAB     109.470    3.000
 XRG      CAI    NAG    HNAG    120.000    3.000
 XRG      CAI    NAG    CAH     120.000    3.000
 XRG      HNAG   NAG    CAH     120.000    3.000
 XRG      NAG    CAH    NAC     120.000    3.000
 XRG      NAG    CAH    NAE     120.000    3.000
 XRG      NAC    CAH    NAE     120.000    3.000
 XRG      CAH    NAC    HNAC    120.000    3.000
 XRG      CAH    NAE    HNAE    120.000    3.000
 XRG      CAH    NAE    CAA     121.500    3.000
 XRG      HNAE   NAE    CAA     118.500    3.000
 XRG      NAE    CAA    HAAB    109.470    3.000
 XRG      NAE    CAA    HAAA    109.470    3.000
 XRG      NAE    CAA    HAA     109.470    3.000
 XRG      HAAB   CAA    HAAA    109.470    3.000
 XRG      HAAB   CAA    HAA     109.470    3.000
 XRG      HAAA   CAA    HAA     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
 XRG      CONST_1  OAD    CAI    NAF    CAB        0.000    0.000   0
 XRG      var_1    CAI    NAF    CAB    HAB      -60.037   20.000   1
 XRG      CONST_2  OAD    CAI    NAG    CAH        0.000    0.000   0
 XRG      CONST_3  CAI    NAG    CAH    NAE      180.000    0.000   0
 XRG      CONST_4  NAG    CAH    NAC    HNAC     180.000    0.000   0
 XRG      CONST_5  NAG    CAH    NAE    CAA      180.000    0.000   0
 XRG      var_2    CAH    NAE    CAA    HAA      -59.977   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
 XRG      plan-1    NAF       0.020
 XRG      plan-1    CAB       0.020
 XRG      plan-1    CAI       0.020
 XRG      plan-1    HNAF      0.020
 XRG      plan-2    CAI       0.020
 XRG      plan-2    NAF       0.020
 XRG      plan-2    OAD       0.020
 XRG      plan-2    NAG       0.020
 XRG      plan-2    HNAF      0.020
 XRG      plan-2    HNAG      0.020
 XRG      plan-3    NAG       0.020
 XRG      plan-3    CAI       0.020
 XRG      plan-3    CAH       0.020
 XRG      plan-3    HNAG      0.020
 XRG      plan-4    CAH       0.020
 XRG      plan-4    NAG       0.020
 XRG      plan-4    NAC       0.020
 XRG      plan-4    NAE       0.020
 XRG      plan-4    HNAC      0.020
 XRG      plan-4    HNAG      0.020
 XRG      plan-4    HNAE      0.020
 XRG      plan-5    NAE       0.020
 XRG      plan-5    CAH       0.020
 XRG      plan-5    CAA       0.020
 XRG      plan-5    HNAE      0.020
# ------------------------------------------------------
