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
DX3      DX3 '6,7,7-trimethyl-7,8-dihydropteridine' non-polymer        29  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DX3
#
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
 DX3           NAE    N    NH2       0.000      0.000    0.000    0.000
 DX3           HNAE   H    H         0.000     -0.197   -0.996   -0.021
 DX3           HNAB   H    H         0.000      0.963    0.312   -0.078
 DX3           C6     C    CR6       0.000     -1.028    0.918    0.132
 DX3           N1     N    NRD6      0.000     -0.774    2.224    0.160
 DX3           C2     C    CR6       0.000     -1.751    3.110    0.287
 DX3           NAD    N    NH2       0.000     -1.434    4.457    0.313
 DX3           HNAA   H    H         0.000     -2.163    5.157    0.409
 DX3           HNAD   H    H         0.000     -0.468    4.762    0.237
 DX3           N3     N    NRD6      0.000     -3.024    2.750    0.389
 DX3           C4     C    CR66      0.000     -3.361    1.470    0.366
 DX3           NAI    N    NR16      0.000     -4.680    1.050    0.456
 DX3           HNAI   H    H         0.000     -5.395    1.612    0.959
 DX3           CAO    C    CT        0.000     -5.023   -0.227   -0.192
 DX3           CAB    C    CH3       0.000     -5.201   -0.007   -1.696
 DX3           HABB   H    H         0.000     -5.449   -0.926   -2.161
 DX3           HABA   H    H         0.000     -5.979    0.692   -1.862
 DX3           HAB    H    H         0.000     -4.299    0.365   -2.109
 DX3           CAC    C    CH3       0.000     -6.325   -0.769    0.404
 DX3           HACB   H    H         0.000     -6.573   -1.688   -0.062
 DX3           HACA   H    H         0.000     -6.200   -0.924    1.444
 DX3           HAC    H    H         0.000     -7.106   -0.071    0.243
 DX3           CAJ    C    CR6       0.000     -3.911   -1.214    0.044
 DX3           CAA    C    CH3       0.000     -4.226   -2.688    0.061
 DX3           HAAB   H    H         0.000     -3.550   -3.187    0.706
 DX3           HAAA   H    H         0.000     -5.216   -2.834    0.408
 DX3           HAA    H    H         0.000     -4.133   -3.081   -0.918
 DX3           NAF    N    NRD6      0.000     -2.695   -0.830    0.231
 DX3           C5     C    CR66      0.000     -2.359    0.492    0.239
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
 DX3      NAE    n/a    C6     START
 DX3      HNAE   NAE    .      .
 DX3      HNAB   NAE    .      .
 DX3      C6     NAE    N1     .
 DX3      N1     C6     C2     .
 DX3      C2     N1     N3     .
 DX3      NAD    C2     HNAD   .
 DX3      HNAA   NAD    .      .
 DX3      HNAD   NAD    .      .
 DX3      N3     C2     C4     .
 DX3      C4     N3     NAI    .
 DX3      NAI    C4     CAO    .
 DX3      HNAI   NAI    .      .
 DX3      CAO    NAI    CAJ    .
 DX3      CAB    CAO    HAB    .
 DX3      HABB   CAB    .      .
 DX3      HABA   CAB    .      .
 DX3      HAB    CAB    .      .
 DX3      CAC    CAO    HAC    .
 DX3      HACB   CAC    .      .
 DX3      HACA   CAC    .      .
 DX3      HAC    CAC    .      .
 DX3      CAJ    CAO    NAF    .
 DX3      CAA    CAJ    HAA    .
 DX3      HAAB   CAA    .      .
 DX3      HAAA   CAA    .      .
 DX3      HAA    CAA    .      .
 DX3      NAF    CAJ    C5     .
 DX3      C5     NAF    .      END
 DX3      C4     C5     .    ADD
 DX3      C5     C6     .    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
 DX3      C4     C5        double      1.490    0.020
 DX3      C4     N3        single      1.350    0.020
 DX3      NAI    C4        single      1.337    0.020
 DX3      C5     C6        single      1.490    0.020
 DX3      C5     NAF       single      1.350    0.020
 DX3      N1     C6        double      1.350    0.020
 DX3      C6     NAE       single      1.355    0.020
 DX3      C2     N1        single      1.350    0.020
 DX3      N3     C2        double      1.350    0.020
 DX3      CAO    NAI       single      1.462    0.020
 DX3      CAB    CAO       single      1.524    0.020
 DX3      CAC    CAO       single      1.524    0.020
 DX3      CAJ    CAO       single      1.500    0.020
 DX3      CAA    CAJ       single      1.506    0.020
 DX3      NAF    CAJ       double      1.350    0.020
 DX3      NAD    C2        single      1.355    0.020
 DX3      HNAI   NAI       single      1.040    0.020
 DX3      HAB    CAB       single      1.059    0.020
 DX3      HABA   CAB       single      1.059    0.020
 DX3      HABB   CAB       single      1.059    0.020
 DX3      HAC    CAC       single      1.059    0.020
 DX3      HACA   CAC       single      1.059    0.020
 DX3      HACB   CAC       single      1.059    0.020
 DX3      HAA    CAA       single      1.059    0.020
 DX3      HAAA   CAA       single      1.059    0.020
 DX3      HAAB   CAA       single      1.059    0.020
 DX3      HNAD   NAD       single      1.010    0.020
 DX3      HNAA   NAD       single      1.010    0.020
 DX3      HNAE   NAE       single      1.010    0.020
 DX3      HNAB   NAE       single      1.010    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
 DX3      HNAE   NAE    HNAB    120.000    3.000
 DX3      HNAE   NAE    C6      120.000    3.000
 DX3      HNAB   NAE    C6      120.000    3.000
 DX3      NAE    C6     N1      120.000    3.000
 DX3      NAE    C6     C5      120.000    3.000
 DX3      N1     C6     C5      120.000    3.000
 DX3      C6     N1     C2      120.000    3.000
 DX3      N1     C2     NAD     120.000    3.000
 DX3      N1     C2     N3      120.000    3.000
 DX3      NAD    C2     N3      120.000    3.000
 DX3      C2     NAD    HNAA    120.000    3.000
 DX3      C2     NAD    HNAD    120.000    3.000
 DX3      HNAA   NAD    HNAD    120.000    3.000
 DX3      C2     N3     C4      120.000    3.000
 DX3      N3     C4     NAI     120.000    3.000
 DX3      N3     C4     C5      120.000    3.000
 DX3      NAI    C4     C5      120.000    3.000
 DX3      C4     NAI    HNAI    120.000    3.000
 DX3      C4     NAI    CAO     120.000    3.000
 DX3      HNAI   NAI    CAO     120.000    3.000
 DX3      NAI    CAO    CAB     109.500    3.000
 DX3      NAI    CAO    CAC     109.500    3.000
 DX3      NAI    CAO    CAJ     109.500    3.000
 DX3      CAB    CAO    CAC     111.000    3.000
 DX3      CAB    CAO    CAJ     109.500    3.000
 DX3      CAC    CAO    CAJ     109.500    3.000
 DX3      CAO    CAB    HABB    109.470    3.000
 DX3      CAO    CAB    HABA    109.470    3.000
 DX3      CAO    CAB    HAB     109.470    3.000
 DX3      HABB   CAB    HABA    109.470    3.000
 DX3      HABB   CAB    HAB     109.470    3.000
 DX3      HABA   CAB    HAB     109.470    3.000
 DX3      CAO    CAC    HACB    109.470    3.000
 DX3      CAO    CAC    HACA    109.470    3.000
 DX3      CAO    CAC    HAC     109.470    3.000
 DX3      HACB   CAC    HACA    109.470    3.000
 DX3      HACB   CAC    HAC     109.470    3.000
 DX3      HACA   CAC    HAC     109.470    3.000
 DX3      CAO    CAJ    CAA     120.000    3.000
 DX3      CAO    CAJ    NAF     120.000    3.000
 DX3      CAA    CAJ    NAF     120.000    3.000
 DX3      CAJ    CAA    HAAB    109.470    3.000
 DX3      CAJ    CAA    HAAA    109.470    3.000
 DX3      CAJ    CAA    HAA     109.470    3.000
 DX3      HAAB   CAA    HAAA    109.470    3.000
 DX3      HAAB   CAA    HAA     109.470    3.000
 DX3      HAAA   CAA    HAA     109.470    3.000
 DX3      CAJ    NAF    C5      120.000    3.000
 DX3      NAF    C5     C4      120.000    3.000
 DX3      NAF    C5     C6      120.000    3.000
 DX3      C4     C5     C6      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
 DX3      CONST_1  HNAB   NAE    C6     N1         0.004    0.000   0
 DX3      CONST_2  NAE    C6     N1     C2       180.000    0.000   0
 DX3      CONST_3  C6     N1     C2     N3         0.000    0.000   0
 DX3      CONST_4  N1     C2     NAD    HNAD      -0.024    0.000   0
 DX3      CONST_5  N1     C2     N3     C4         0.000    0.000   0
 DX3      CONST_6  C2     N3     C4     NAI      180.000    0.000   0
 DX3      CONST_7  N3     C4     C5     NAF      180.000    0.000   0
 DX3      CONST_8  N3     C4     NAI    CAO      150.000    0.000   0
 DX3      CONST_9  C4     NAI    CAO    CAJ       30.000    0.000   0
 DX3      var_1    NAI    CAO    CAB    HAB       60.025   20.000   1
 DX3      var_2    NAI    CAO    CAC    HAC       60.012   20.000   1
 DX3      CONST_10 NAI    CAO    CAJ    NAF      -30.000    0.000   0
 DX3      var_3    CAO    CAJ    CAA    HAA       89.958   20.000   1
 DX3      CONST_11 CAO    CAJ    NAF    C5         0.000    0.000   0
 DX3      CONST_12 CAJ    NAF    C5     C4        30.000    0.000   0
 DX3      CONST_13 NAF    C5     C6     NAE        0.000    0.000   0
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
 DX3      chir_01  CAO    NAI    CAB    CAC       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
 DX3      plan-1    C4        0.020
 DX3      plan-1    C5        0.020
 DX3      plan-1    N3        0.020
 DX3      plan-1    NAI       0.020
 DX3      plan-1    CAO       0.020
 DX3      plan-1    CAJ       0.020
 DX3      plan-1    NAF       0.020
 DX3      plan-1    C6        0.020
 DX3      plan-1    N1        0.020
 DX3      plan-1    NAE       0.020
 DX3      plan-1    C2        0.020
 DX3      plan-1    HNAI      0.020
 DX3      plan-1    CAA       0.020
 DX3      plan-1    NAD       0.020
 DX3      plan-1    HNAE      0.020
 DX3      plan-1    HNAB      0.020
 DX3      plan-1    HNAA      0.020
 DX3      plan-1    HNAD      0.020
 DX3      plan-2    NAD       0.020
 DX3      plan-2    C2        0.020
 DX3      plan-2    HNAD      0.020
 DX3      plan-2    HNAA      0.020
 DX3      plan-3    NAE       0.020
 DX3      plan-3    C6        0.020
 DX3      plan-3    HNAE      0.020
 DX3      plan-3    HNAB      0.020
# ------------------------------------------------------
