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
D2X      D2X '3-[(4-hydroxy-2-methylpyrimidin-5-yl' non-polymer        41  26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_D2X
#
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
 D2X           OAY    O    OP       -0.500      0.000    0.000    0.000
 D2X           PAU    P    P         0.000     -0.350   -0.435   -1.374
 D2X           OAI    O    OP       -0.500     -0.033   -1.876   -1.531
 D2X           OAV    O    O2        0.000      0.499    0.421   -2.440
 D2X           PAW    P    P         0.000      2.044    0.865   -2.543
 D2X           OAX    O    OP       -0.666      2.549    1.254   -1.171
 D2X           OAZ    O    OP       -0.666      2.866   -0.289   -3.075
 D2X           OAJ    O    OP       -0.666      2.168    2.046   -3.480
 D2X           OAT    O    O2        0.000     -1.922   -0.200   -1.627
 D2X           CAS    C    CH2       0.000     -2.937   -0.741   -0.778
 D2X           HAS    H    H         0.000     -2.803   -0.360    0.236
 D2X           HASA   H    H         0.000     -2.860   -1.830   -0.770
 D2X           CAR    C    CH2       0.000     -4.314   -0.329   -1.302
 D2X           HAR    H    H         0.000     -4.445   -0.710   -2.317
 D2X           HARA   H    H         0.000     -4.388    0.760   -1.311
 D2X           CAQ    C    CR5       0.000     -5.383   -0.900   -0.407
 D2X           SAP    S    S2        0.000     -6.165   -2.467   -0.595
 D2X           CAO    C    CR15      0.000     -7.118   -2.169    0.793
 D2X           HAO    H    H         0.000     -7.852   -2.852    1.199
 D2X           NAG    N    NR5       1.000     -6.834   -1.009    1.286
 D2X           CAH    C    CR5       0.000     -5.911   -0.303    0.667
 D2X           CAB    C    CH3       0.000     -5.484    1.065    1.130
 D2X           HABB   H    H         0.000     -5.596    1.132    2.181
 D2X           HABA   H    H         0.000     -4.469    1.225    0.872
 D2X           HAB    H    H         0.000     -6.087    1.800    0.663
 D2X           CAF    C    CH2       0.000     -7.512   -0.501    2.481
 D2X           HAF    H    H         0.000     -6.810    0.089    3.074
 D2X           HAFA   H    H         0.000     -7.877   -1.340    3.077
 D2X           CAE    C    CR6       0.000     -8.674    0.366    2.067
 D2X           CAD    C    CR6       0.000     -9.914   -0.198    1.769
 D2X           OAA    O    OH1       0.000    -10.100   -1.537    1.849
 D2X           H19    H    H         0.000     -9.901   -1.940    0.993
 D2X           NAC    N    NRD6      0.000    -10.915    0.600    1.413
 D2X           CAL    C    CR6       0.000    -10.739    1.904    1.333
 D2X           CAK    C    CH3       0.000    -11.898    2.776    0.921
 D2X           HAKB   H    H         0.000    -12.805    2.326    1.231
 D2X           HAKA   H    H         0.000    -11.802    3.728    1.375
 D2X           HAK    H    H         0.000    -11.900    2.885   -0.132
 D2X           NAM    N    NRD6      0.000     -9.579    2.467    1.605
 D2X           CAN    C    CR16      0.000     -8.536    1.737    1.972
 D2X           HAN    H    H         0.000     -7.587    2.209    2.194
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
 D2X      OAY    n/a    PAU    START
 D2X      PAU    OAY    OAT    .
 D2X      OAI    PAU    .      .
 D2X      OAV    PAU    PAW    .
 D2X      PAW    OAV    OAJ    .
 D2X      OAX    PAW    .      .
 D2X      OAZ    PAW    .      .
 D2X      OAJ    PAW    .      .
 D2X      OAT    PAU    CAS    .
 D2X      CAS    OAT    CAR    .
 D2X      HAS    CAS    .      .
 D2X      HASA   CAS    .      .
 D2X      CAR    CAS    CAQ    .
 D2X      HAR    CAR    .      .
 D2X      HARA   CAR    .      .
 D2X      CAQ    CAR    SAP    .
 D2X      SAP    CAQ    CAO    .
 D2X      CAO    SAP    NAG    .
 D2X      HAO    CAO    .      .
 D2X      NAG    CAO    CAF    .
 D2X      CAH    NAG    CAB    .
 D2X      CAB    CAH    HAB    .
 D2X      HABB   CAB    .      .
 D2X      HABA   CAB    .      .
 D2X      HAB    CAB    .      .
 D2X      CAF    NAG    CAE    .
 D2X      HAF    CAF    .      .
 D2X      HAFA   CAF    .      .
 D2X      CAE    CAF    CAD    .
 D2X      CAD    CAE    NAC    .
 D2X      OAA    CAD    H19    .
 D2X      H19    OAA    .      .
 D2X      NAC    CAD    CAL    .
 D2X      CAL    NAC    NAM    .
 D2X      CAK    CAL    HAK    .
 D2X      HAKB   CAK    .      .
 D2X      HAKA   CAK    .      .
 D2X      HAK    CAK    .      .
 D2X      NAM    CAL    CAN    .
 D2X      CAN    NAM    HAN    .
 D2X      HAN    CAN    .      END
 D2X      CAQ    CAH    .    ADD
 D2X      CAE    CAN    .    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
 D2X      OAJ    PAW       deloc       1.510    0.020
 D2X      OAZ    PAW       deloc       1.510    0.020
 D2X      OAX    PAW       deloc       1.510    0.020
 D2X      PAW    OAV       single      1.610    0.020
 D2X      OAV    PAU       single      1.610    0.020
 D2X      OAI    PAU       deloc       1.510    0.020
 D2X      PAU    OAY       deloc       1.510    0.020
 D2X      OAT    PAU       single      1.610    0.020
 D2X      CAS    OAT       single      1.426    0.020
 D2X      CAR    CAS       single      1.524    0.020
 D2X      HAS    CAS       single      1.092    0.020
 D2X      HASA   CAS       single      1.092    0.020
 D2X      HAR    CAR       single      1.092    0.020
 D2X      HARA   CAR       single      1.092    0.020
 D2X      CAQ    CAR       single      1.510    0.020
 D2X      SAP    CAQ       single      1.745    0.020
 D2X      CAQ    CAH       double      1.490    0.020
 D2X      CAB    CAH       single      1.506    0.020
 D2X      HAB    CAB       single      1.059    0.020
 D2X      HABA   CAB       single      1.059    0.020
 D2X      HABB   CAB       single      1.059    0.020
 D2X      CAO    SAP       single      1.745    0.020
 D2X      HAO    CAO       single      1.083    0.020
 D2X      CAH    NAG       single      1.337    0.020
 D2X      NAG    CAO       double      1.337    0.020
 D2X      CAF    NAG       single      1.462    0.020
 D2X      HAF    CAF       single      1.092    0.020
 D2X      HAFA   CAF       single      1.092    0.020
 D2X      CAE    CAF       single      1.511    0.020
 D2X      CAE    CAN       double      1.390    0.020
 D2X      HAN    CAN       single      1.083    0.020
 D2X      CAN    NAM       single      1.337    0.020
 D2X      NAM    CAL       double      1.350    0.020
 D2X      CAK    CAL       single      1.506    0.020
 D2X      HAK    CAK       single      1.059    0.020
 D2X      HAKA   CAK       single      1.059    0.020
 D2X      HAKB   CAK       single      1.059    0.020
 D2X      CAL    NAC       single      1.350    0.020
 D2X      NAC    CAD       double      1.350    0.020
 D2X      CAD    CAE       single      1.487    0.020
 D2X      OAA    CAD       single      1.362    0.020
 D2X      H19    OAA       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
 D2X      OAY    PAU    OAI     119.900    3.000
 D2X      OAY    PAU    OAV     108.200    3.000
 D2X      OAY    PAU    OAT     108.200    3.000
 D2X      OAI    PAU    OAV     108.200    3.000
 D2X      OAI    PAU    OAT     108.200    3.000
 D2X      OAV    PAU    OAT     102.600    3.000
 D2X      PAU    OAV    PAW     120.500    3.000
 D2X      OAV    PAW    OAX     108.200    3.000
 D2X      OAV    PAW    OAZ     108.200    3.000
 D2X      OAV    PAW    OAJ     108.200    3.000
 D2X      OAX    PAW    OAZ     119.900    3.000
 D2X      OAX    PAW    OAJ     119.900    3.000
 D2X      OAZ    PAW    OAJ     119.900    3.000
 D2X      PAU    OAT    CAS     120.500    3.000
 D2X      OAT    CAS    HAS     109.470    3.000
 D2X      OAT    CAS    HASA    109.470    3.000
 D2X      OAT    CAS    CAR     109.470    3.000
 D2X      HAS    CAS    HASA    107.900    3.000
 D2X      HAS    CAS    CAR     109.470    3.000
 D2X      HASA   CAS    CAR     109.470    3.000
 D2X      CAS    CAR    HAR     109.470    3.000
 D2X      CAS    CAR    HARA    109.470    3.000
 D2X      CAS    CAR    CAQ     109.470    3.000
 D2X      HAR    CAR    HARA    107.900    3.000
 D2X      HAR    CAR    CAQ     109.470    3.000
 D2X      HARA   CAR    CAQ     109.470    3.000
 D2X      CAR    CAQ    SAP     108.000    3.000
 D2X      CAR    CAQ    CAH     126.000    3.000
 D2X      SAP    CAQ    CAH     108.000    3.000
 D2X      CAQ    SAP    CAO      90.300    3.000
 D2X      SAP    CAO    HAO     108.000    3.000
 D2X      SAP    CAO    NAG     108.000    3.000
 D2X      HAO    CAO    NAG     126.000    3.000
 D2X      CAO    NAG    CAH     108.000    3.000
 D2X      CAO    NAG    CAF     126.000    3.000
 D2X      CAH    NAG    CAF     126.000    3.000
 D2X      NAG    CAH    CAB     126.000    3.000
 D2X      NAG    CAH    CAQ     108.000    3.000
 D2X      CAB    CAH    CAQ     126.000    3.000
 D2X      CAH    CAB    HABB    109.470    3.000
 D2X      CAH    CAB    HABA    109.470    3.000
 D2X      CAH    CAB    HAB     109.470    3.000
 D2X      HABB   CAB    HABA    109.470    3.000
 D2X      HABB   CAB    HAB     109.470    3.000
 D2X      HABA   CAB    HAB     109.470    3.000
 D2X      NAG    CAF    HAF     109.500    3.000
 D2X      NAG    CAF    HAFA    109.500    3.000
 D2X      NAG    CAF    CAE     109.500    3.000
 D2X      HAF    CAF    HAFA    107.900    3.000
 D2X      HAF    CAF    CAE     109.470    3.000
 D2X      HAFA   CAF    CAE     109.470    3.000
 D2X      CAF    CAE    CAD     120.000    3.000
 D2X      CAF    CAE    CAN     120.000    3.000
 D2X      CAD    CAE    CAN     120.000    3.000
 D2X      CAE    CAD    OAA     120.000    3.000
 D2X      CAE    CAD    NAC     120.000    3.000
 D2X      OAA    CAD    NAC     120.000    3.000
 D2X      CAD    OAA    H19     109.470    3.000
 D2X      CAD    NAC    CAL     120.000    3.000
 D2X      NAC    CAL    CAK     120.000    3.000
 D2X      NAC    CAL    NAM     120.000    3.000
 D2X      CAK    CAL    NAM     120.000    3.000
 D2X      CAL    CAK    HAKB    109.470    3.000
 D2X      CAL    CAK    HAKA    109.470    3.000
 D2X      CAL    CAK    HAK     109.470    3.000
 D2X      HAKB   CAK    HAKA    109.470    3.000
 D2X      HAKB   CAK    HAK     109.470    3.000
 D2X      HAKA   CAK    HAK     109.470    3.000
 D2X      CAL    NAM    CAN     120.000    3.000
 D2X      NAM    CAN    HAN     120.000    3.000
 D2X      NAM    CAN    CAE     120.000    3.000
 D2X      HAN    CAN    CAE     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
 D2X      var_1    OAY    PAU    OAV    PAW       45.008   20.000   1
 D2X      var_2    PAU    OAV    PAW    OAJ     -160.010   20.000   1
 D2X      var_3    OAY    PAU    OAT    CAS      -55.050   20.000   1
 D2X      var_4    PAU    OAT    CAS    CAR     -179.966   20.000   1
 D2X      var_5    OAT    CAS    CAR    CAQ     -179.989   20.000   3
 D2X      var_6    CAS    CAR    CAQ    SAP      -89.999   20.000   2
 D2X      CONST_1  CAR    CAQ    CAH    NAG      180.000    0.000   0
 D2X      CONST_2  CAR    CAQ    SAP    CAO      180.000    0.000   0
 D2X      CONST_3  CAQ    SAP    CAO    NAG        0.000    0.000   0
 D2X      CONST_4  SAP    CAO    NAG    CAF      180.000    0.000   0
 D2X      CONST_5  CAO    NAG    CAH    CAB      180.000    0.000   0
 D2X      var_7    NAG    CAH    CAB    HAB      -89.995   20.000   1
 D2X      var_8    CAO    NAG    CAF    CAE      -94.882   20.000   1
 D2X      var_9    NAG    CAF    CAE    CAD       84.771   20.000   2
 D2X      CONST_6  CAF    CAE    CAN    NAM      180.000    0.000   0
 D2X      CONST_7  CAF    CAE    CAD    NAC      180.000    0.000   0
 D2X      var_10   CAE    CAD    OAA    H19      -90.461   20.000   1
 D2X      CONST_8  CAE    CAD    NAC    CAL        0.000    0.000   0
 D2X      CONST_9  CAD    NAC    CAL    NAM        0.000    0.000   0
 D2X      var_11   NAC    CAL    CAK    HAK      -90.019   20.000   1
 D2X      CONST_10 NAC    CAL    NAM    CAN        0.000    0.000   0
 D2X      CONST_11 CAL    NAM    CAN    CAE        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
 D2X      plan-1    CAQ       0.020
 D2X      plan-1    CAR       0.020
 D2X      plan-1    CAH       0.020
 D2X      plan-1    SAP       0.020
 D2X      plan-1    CAO       0.020
 D2X      plan-1    NAG       0.020
 D2X      plan-1    CAB       0.020
 D2X      plan-1    HAO       0.020
 D2X      plan-1    CAF       0.020
 D2X      plan-2    CAE       0.020
 D2X      plan-2    CAF       0.020
 D2X      plan-2    CAN       0.020
 D2X      plan-2    CAD       0.020
 D2X      plan-2    NAM       0.020
 D2X      plan-2    CAL       0.020
 D2X      plan-2    NAC       0.020
 D2X      plan-2    HAN       0.020
 D2X      plan-2    CAK       0.020
 D2X      plan-2    OAA       0.020
# ------------------------------------------------------
