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
IBD      IBD '2-amino-4-{2,4-dichloro-5-[2-(diethy' non-polymer        56  31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IBD
#
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
 IBD           CLAG   CL   CL        0.000      0.000    0.000    0.000
 IBD           CAX    C    CR6       0.000     -1.285   -0.413    1.091
 IBD           CAH    C    CR16      0.000     -1.043   -1.257    2.157
 IBD           HAH    H    H         0.000     -0.050   -1.661    2.310
 IBD           CBA    C    CR6       0.000     -2.566    0.107    0.892
 IBD           CAI    C    CR16      0.000     -3.594   -0.228    1.773
 IBD           HAI    H    H         0.000     -4.589    0.173    1.623
 IBD           CAY    C    CR6       0.000     -3.341   -1.074    2.838
 IBD           CAW    C    CR6       0.000     -2.063   -1.588    3.030
 IBD           CLAF   CL   CL        0.000     -1.750   -2.649    4.367
 IBD           OAS    O    O2        0.000     -4.342   -1.403    3.698
 IBD           CAN    C    CH2       0.000     -5.629   -0.838    3.441
 IBD           HAN    H    H         0.000     -5.974   -1.153    2.454
 IBD           HANA   H    H         0.000     -5.561    0.251    3.471
 IBD           CAO    C    CH2       0.000     -6.617   -1.319    4.506
 IBD           HAO    H    H         0.000     -6.616   -2.410    4.537
 IBD           HAOA   H    H         0.000     -7.620   -0.964    4.257
 IBD           NBE    N    NT        0.000     -6.220   -0.789    5.817
 IBD           CAM    C    CH2       0.000     -6.823   -1.571    6.905
 IBD           HAM    H    H         0.000     -6.643   -2.634    6.732
 IBD           HAMA   H    H         0.000     -7.899   -1.385    6.933
 IBD           CAC    C    CH3       0.000     -6.197   -1.156    8.239
 IBD           HACB   H    H         0.000     -6.372   -0.124    8.409
 IBD           HACA   H    H         0.000     -6.630   -1.719    9.027
 IBD           HAC    H    H         0.000     -5.152   -1.335    8.214
 IBD           CAL    C    CH2       0.000     -6.567    0.633    5.937
 IBD           HAL    H    H         0.000     -6.185    1.175    5.070
 IBD           HALA   H    H         0.000     -6.118    1.040    6.846
 IBD           CAB    C    CH3       0.000     -8.087    0.784    6.006
 IBD           HABB   H    H         0.000     -8.449    0.349    6.903
 IBD           HABA   H    H         0.000     -8.345    1.812    5.987
 IBD           HAB    H    H         0.000     -8.532    0.296    5.176
 IBD           C6     C    CR6       0.000     -2.831    1.012   -0.249
 IBD           N1     N    NRD6      0.000     -2.033    2.041   -0.491
 IBD           C5     C    CR56      0.000     -3.947    0.787   -1.106
 IBD           CAJ    C    CR15      0.000     -4.923   -0.214   -1.064
 IBD           HAJ    H    H         0.000     -4.924   -0.988   -0.306
 IBD           CAZ    C    CR5       0.000     -5.856   -0.152   -2.023
 IBD           CAU    C    C         0.000     -6.968   -1.098   -2.167
 IBD           OAE    O    O         0.000     -7.090   -2.019   -1.381
 IBD           NAR    N    NH1       0.000     -7.855   -0.945   -3.170
 IBD           HNAR   H    H         0.000     -7.754   -0.181   -3.822
 IBD           CAK    C    CH2       0.000     -8.966   -1.889   -3.314
 IBD           HAK    H    H         0.000     -9.581   -1.868   -2.412
 IBD           HAKA   H    H         0.000     -8.570   -2.897   -3.460
 IBD           CAA    C    CH3       0.000     -9.818   -1.495   -4.523
 IBD           HAAB   H    H         0.000     -9.224   -1.516   -5.401
 IBD           HAAA   H    H         0.000    -10.624   -2.176   -4.629
 IBD           HAA    H    H         0.000    -10.203   -0.516   -4.384
 IBD           SAT    S    S2        0.000     -5.563    1.216   -3.084
 IBD           C4     C    CR56      0.000     -4.137    1.684   -2.169
 IBD           N3     N    NRD6      0.000     -3.278    2.694   -2.331
 IBD           C2     C    CR6       0.000     -2.257    2.860   -1.510
 IBD           NAD    N    NH2       0.000     -1.395    3.921   -1.719
 IBD           HNAA   H    H         0.000     -1.544    4.562   -2.492
 IBD           HNAD   H    H         0.000     -0.602    4.071   -1.102
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
 IBD      CLAG   n/a    CAX    START
 IBD      CAX    CLAG   CBA    .
 IBD      CAH    CAX    HAH    .
 IBD      HAH    CAH    .      .
 IBD      CBA    CAX    C6     .
 IBD      CAI    CBA    CAY    .
 IBD      HAI    CAI    .      .
 IBD      CAY    CAI    OAS    .
 IBD      CAW    CAY    CLAF   .
 IBD      CLAF   CAW    .      .
 IBD      OAS    CAY    CAN    .
 IBD      CAN    OAS    CAO    .
 IBD      HAN    CAN    .      .
 IBD      HANA   CAN    .      .
 IBD      CAO    CAN    NBE    .
 IBD      HAO    CAO    .      .
 IBD      HAOA   CAO    .      .
 IBD      NBE    CAO    CAL    .
 IBD      CAM    NBE    CAC    .
 IBD      HAM    CAM    .      .
 IBD      HAMA   CAM    .      .
 IBD      CAC    CAM    HAC    .
 IBD      HACB   CAC    .      .
 IBD      HACA   CAC    .      .
 IBD      HAC    CAC    .      .
 IBD      CAL    NBE    CAB    .
 IBD      HAL    CAL    .      .
 IBD      HALA   CAL    .      .
 IBD      CAB    CAL    HAB    .
 IBD      HABB   CAB    .      .
 IBD      HABA   CAB    .      .
 IBD      HAB    CAB    .      .
 IBD      C6     CBA    C5     .
 IBD      N1     C6     .      .
 IBD      C5     C6     CAJ    .
 IBD      CAJ    C5     CAZ    .
 IBD      HAJ    CAJ    .      .
 IBD      CAZ    CAJ    SAT    .
 IBD      CAU    CAZ    NAR    .
 IBD      OAE    CAU    .      .
 IBD      NAR    CAU    CAK    .
 IBD      HNAR   NAR    .      .
 IBD      CAK    NAR    CAA    .
 IBD      HAK    CAK    .      .
 IBD      HAKA   CAK    .      .
 IBD      CAA    CAK    HAA    .
 IBD      HAAB   CAA    .      .
 IBD      HAAA   CAA    .      .
 IBD      HAA    CAA    .      .
 IBD      SAT    CAZ    C4     .
 IBD      C4     SAT    N3     .
 IBD      N3     C4     C2     .
 IBD      C2     N3     NAD    .
 IBD      NAD    C2     HNAD   .
 IBD      HNAA   NAD    .      .
 IBD      HNAD   NAD    .      END
 IBD      N1     C2     .    ADD
 IBD      C4     C5     .    ADD
 IBD      CAH    CAW    .    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
 IBD      N1     C2        double      1.350    0.020
 IBD      N1     C6        single      1.350    0.020
 IBD      C2     N3        single      1.350    0.020
 IBD      NAD    C2        single      1.355    0.020
 IBD      N3     C4        double      1.355    0.020
 IBD      C4     C5        single      1.490    0.020
 IBD      C4     SAT       single      1.695    0.020
 IBD      C5     C6        double      1.490    0.020
 IBD      CAJ    C5        single      1.440    0.020
 IBD      C6     CBA       single      1.487    0.020
 IBD      CAA    CAK       single      1.513    0.020
 IBD      CAB    CAL       single      1.513    0.020
 IBD      CAC    CAM       single      1.513    0.020
 IBD      OAE    CAU       double      1.220    0.020
 IBD      CLAF   CAW       single      1.795    0.020
 IBD      CAX    CLAG      single      1.795    0.020
 IBD      CAH    CAW       double      1.390    0.020
 IBD      CAH    CAX       single      1.390    0.020
 IBD      CAY    CAI       double      1.390    0.020
 IBD      CAI    CBA       single      1.390    0.020
 IBD      CAZ    CAJ       double      1.387    0.020
 IBD      CAK    NAR       single      1.450    0.020
 IBD      CAL    NBE       single      1.469    0.020
 IBD      CAM    NBE       single      1.469    0.020
 IBD      CAO    CAN       single      1.524    0.020
 IBD      CAN    OAS       single      1.426    0.020
 IBD      NBE    CAO       single      1.469    0.020
 IBD      NAR    CAU       single      1.330    0.020
 IBD      OAS    CAY       single      1.370    0.020
 IBD      SAT    CAZ       single      1.745    0.020
 IBD      CAU    CAZ       single      1.490    0.020
 IBD      CAW    CAY       single      1.487    0.020
 IBD      CBA    CAX       double      1.487    0.020
 IBD      HAA    CAA       single      1.059    0.020
 IBD      HAAA   CAA       single      1.059    0.020
 IBD      HAAB   CAA       single      1.059    0.020
 IBD      HAB    CAB       single      1.059    0.020
 IBD      HABA   CAB       single      1.059    0.020
 IBD      HABB   CAB       single      1.059    0.020
 IBD      HAC    CAC       single      1.059    0.020
 IBD      HACA   CAC       single      1.059    0.020
 IBD      HACB   CAC       single      1.059    0.020
 IBD      HNAD   NAD       single      1.010    0.020
 IBD      HNAA   NAD       single      1.010    0.020
 IBD      HAH    CAH       single      1.083    0.020
 IBD      HAI    CAI       single      1.083    0.020
 IBD      HAJ    CAJ       single      1.083    0.020
 IBD      HAK    CAK       single      1.092    0.020
 IBD      HAKA   CAK       single      1.092    0.020
 IBD      HAL    CAL       single      1.092    0.020
 IBD      HALA   CAL       single      1.092    0.020
 IBD      HAM    CAM       single      1.092    0.020
 IBD      HAMA   CAM       single      1.092    0.020
 IBD      HAN    CAN       single      1.092    0.020
 IBD      HANA   CAN       single      1.092    0.020
 IBD      HAO    CAO       single      1.092    0.020
 IBD      HAOA   CAO       single      1.092    0.020
 IBD      HNAR   NAR       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
 IBD      CLAG   CAX    CAH     120.000    3.000
 IBD      CLAG   CAX    CBA     120.000    3.000
 IBD      CAH    CAX    CBA     120.000    3.000
 IBD      CAX    CAH    HAH     120.000    3.000
 IBD      CAX    CAH    CAW     120.000    3.000
 IBD      HAH    CAH    CAW     120.000    3.000
 IBD      CAX    CBA    CAI     120.000    3.000
 IBD      CAX    CBA    C6      120.000    3.000
 IBD      CAI    CBA    C6      120.000    3.000
 IBD      CBA    CAI    HAI     120.000    3.000
 IBD      CBA    CAI    CAY     120.000    3.000
 IBD      HAI    CAI    CAY     120.000    3.000
 IBD      CAI    CAY    CAW     120.000    3.000
 IBD      CAI    CAY    OAS     120.000    3.000
 IBD      CAW    CAY    OAS     120.000    3.000
 IBD      CAY    CAW    CLAF    120.000    3.000
 IBD      CAY    CAW    CAH     120.000    3.000
 IBD      CLAF   CAW    CAH     120.000    3.000
 IBD      CAY    OAS    CAN     120.000    3.000
 IBD      OAS    CAN    HAN     109.470    3.000
 IBD      OAS    CAN    HANA    109.470    3.000
 IBD      OAS    CAN    CAO     109.470    3.000
 IBD      HAN    CAN    HANA    107.900    3.000
 IBD      HAN    CAN    CAO     109.470    3.000
 IBD      HANA   CAN    CAO     109.470    3.000
 IBD      CAN    CAO    HAO     109.470    3.000
 IBD      CAN    CAO    HAOA    109.470    3.000
 IBD      CAN    CAO    NBE     109.470    3.000
 IBD      HAO    CAO    HAOA    107.900    3.000
 IBD      HAO    CAO    NBE     109.470    3.000
 IBD      HAOA   CAO    NBE     109.470    3.000
 IBD      CAO    NBE    CAM     109.470    3.000
 IBD      CAO    NBE    CAL     109.470    3.000
 IBD      CAM    NBE    CAL     109.470    3.000
 IBD      NBE    CAM    HAM     109.470    3.000
 IBD      NBE    CAM    HAMA    109.470    3.000
 IBD      NBE    CAM    CAC     109.500    3.000
 IBD      HAM    CAM    HAMA    107.900    3.000
 IBD      HAM    CAM    CAC     109.470    3.000
 IBD      HAMA   CAM    CAC     109.470    3.000
 IBD      CAM    CAC    HACB    109.470    3.000
 IBD      CAM    CAC    HACA    109.470    3.000
 IBD      CAM    CAC    HAC     109.470    3.000
 IBD      HACB   CAC    HACA    109.470    3.000
 IBD      HACB   CAC    HAC     109.470    3.000
 IBD      HACA   CAC    HAC     109.470    3.000
 IBD      NBE    CAL    HAL     109.470    3.000
 IBD      NBE    CAL    HALA    109.470    3.000
 IBD      NBE    CAL    CAB     109.500    3.000
 IBD      HAL    CAL    HALA    107.900    3.000
 IBD      HAL    CAL    CAB     109.470    3.000
 IBD      HALA   CAL    CAB     109.470    3.000
 IBD      CAL    CAB    HABB    109.470    3.000
 IBD      CAL    CAB    HABA    109.470    3.000
 IBD      CAL    CAB    HAB     109.470    3.000
 IBD      HABB   CAB    HABA    109.470    3.000
 IBD      HABB   CAB    HAB     109.470    3.000
 IBD      HABA   CAB    HAB     109.470    3.000
 IBD      CBA    C6     N1      120.000    3.000
 IBD      CBA    C6     C5      120.000    3.000
 IBD      N1     C6     C5      120.000    3.000
 IBD      C6     N1     C2      120.000    3.000
 IBD      C6     C5     CAJ     132.000    3.000
 IBD      C6     C5     C4      120.000    3.000
 IBD      CAJ    C5     C4      120.000    3.000
 IBD      C5     CAJ    HAJ     108.000    3.000
 IBD      C5     CAJ    CAZ     108.000    3.000
 IBD      HAJ    CAJ    CAZ     126.000    3.000
 IBD      CAJ    CAZ    CAU     126.000    3.000
 IBD      CAJ    CAZ    SAT     108.000    3.000
 IBD      CAU    CAZ    SAT     108.000    3.000
 IBD      CAZ    CAU    OAE     120.500    3.000
 IBD      CAZ    CAU    NAR     120.000    3.000
 IBD      OAE    CAU    NAR     123.000    3.000
 IBD      CAU    NAR    HNAR    120.000    3.000
 IBD      CAU    NAR    CAK     121.500    3.000
 IBD      HNAR   NAR    CAK     118.500    3.000
 IBD      NAR    CAK    HAK     109.470    3.000
 IBD      NAR    CAK    HAKA    109.470    3.000
 IBD      NAR    CAK    CAA     112.000    3.000
 IBD      HAK    CAK    HAKA    107.900    3.000
 IBD      HAK    CAK    CAA     109.470    3.000
 IBD      HAKA   CAK    CAA     109.470    3.000
 IBD      CAK    CAA    HAAB    109.470    3.000
 IBD      CAK    CAA    HAAA    109.470    3.000
 IBD      CAK    CAA    HAA     109.470    3.000
 IBD      HAAB   CAA    HAAA    109.470    3.000
 IBD      HAAB   CAA    HAA     109.470    3.000
 IBD      HAAA   CAA    HAA     109.470    3.000
 IBD      CAZ    SAT    C4       91.600    3.000
 IBD      SAT    C4     N3      120.000    3.000
 IBD      SAT    C4     C5      120.000    3.000
 IBD      N3     C4     C5      120.000    3.000
 IBD      C4     N3     C2      120.000    3.000
 IBD      N3     C2     NAD     120.000    3.000
 IBD      N3     C2     N1      120.000    3.000
 IBD      NAD    C2     N1      120.000    3.000
 IBD      C2     NAD    HNAA    120.000    3.000
 IBD      C2     NAD    HNAD    120.000    3.000
 IBD      HNAA   NAD    HNAD    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
 IBD      CONST_1  CLAG   CAX    CAH    CAW      180.000    0.000   0
 IBD      CONST_2  CAX    CAH    CAW    CAY        0.000    0.000   0
 IBD      CONST_3  CLAG   CAX    CBA    C6         0.000    0.000   0
 IBD      CONST_4  CAX    CBA    CAI    CAY        0.000    0.000   0
 IBD      CONST_5  CBA    CAI    CAY    OAS      180.000    0.000   0
 IBD      CONST_6  CAI    CAY    CAW    CLAF     180.000    0.000   0
 IBD      var_1    CAI    CAY    OAS    CAN       -0.020   20.000   1
 IBD      var_2    CAY    OAS    CAN    CAO     -179.985   20.000   1
 IBD      var_3    OAS    CAN    CAO    NBE       65.206   20.000   3
 IBD      var_4    CAN    CAO    NBE    CAL       75.936   20.000   1
 IBD      var_5    CAO    NBE    CAM    CAC      169.978   20.000   1
 IBD      var_6    NBE    CAM    CAC    HAC      -59.961   20.000   3
 IBD      var_7    CAO    NBE    CAL    CAB       69.171   20.000   1
 IBD      var_8    NBE    CAL    CAB    HAB      -53.906   20.000   3
 IBD      CONST_7  CAX    CBA    C6     C5       180.000    0.000   0
 IBD      CONST_8  CBA    C6     N1     C2       180.000    0.000   0
 IBD      CONST_9  C6     N1     C2     N3         0.000    0.000   0
 IBD      CONST_10 CBA    C6     C5     CAJ        0.000    0.000   0
 IBD      CONST_11 C6     C5     CAJ    CAZ      180.000    0.000   0
 IBD      CONST_12 C5     CAJ    CAZ    SAT        0.000    0.000   0
 IBD      var_9    CAJ    CAZ    CAU    NAR     -179.991   20.000   1
 IBD      CONST_13 CAZ    CAU    NAR    CAK      180.000    0.000   0
 IBD      var_10   CAU    NAR    CAK    CAA     -179.981   20.000   3
 IBD      var_11   NAR    CAK    CAA    HAA      -59.948   20.000   3
 IBD      CONST_14 CAJ    CAZ    SAT    C4         0.000    0.000   0
 IBD      CONST_15 CAZ    SAT    C4     N3       180.000    0.000   0
 IBD      CONST_16 SAT    C4     C5     C6       180.000    0.000   0
 IBD      CONST_17 SAT    C4     N3     C2       180.000    0.000   0
 IBD      CONST_18 C4     N3     C2     NAD      180.000    0.000   0
 IBD      CONST_19 N3     C2     NAD    HNAD     179.981    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
 IBD      chir_01  NBE    CAL    CAM    CAO       negativ
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
 IBD      plan-1    N1        0.020
 IBD      plan-1    C2        0.020
 IBD      plan-1    C6        0.020
 IBD      plan-1    N3        0.020
 IBD      plan-1    NAD       0.020
 IBD      plan-1    C4        0.020
 IBD      plan-1    C5        0.020
 IBD      plan-1    SAT       0.020
 IBD      plan-1    CAJ       0.020
 IBD      plan-1    CAZ       0.020
 IBD      plan-1    CBA       0.020
 IBD      plan-1    HAJ       0.020
 IBD      plan-1    CAU       0.020
 IBD      plan-1    HNAA      0.020
 IBD      plan-1    HNAD      0.020
 IBD      plan-2    NAD       0.020
 IBD      plan-2    C2        0.020
 IBD      plan-2    HNAD      0.020
 IBD      plan-2    HNAA      0.020
 IBD      plan-3    CAH       0.020
 IBD      plan-3    CAW       0.020
 IBD      plan-3    CAX       0.020
 IBD      plan-3    HAH       0.020
 IBD      plan-3    CAI       0.020
 IBD      plan-3    CAY       0.020
 IBD      plan-3    CBA       0.020
 IBD      plan-3    HAI       0.020
 IBD      plan-3    CLAF      0.020
 IBD      plan-3    CLAG      0.020
 IBD      plan-3    OAS       0.020
 IBD      plan-3    C6        0.020
 IBD      plan-4    NAR       0.020
 IBD      plan-4    CAK       0.020
 IBD      plan-4    CAU       0.020
 IBD      plan-4    HNAR      0.020
 IBD      plan-5    CAU       0.020
 IBD      plan-5    OAE       0.020
 IBD      plan-5    NAR       0.020
 IBD      plan-5    CAZ       0.020
 IBD      plan-5    HNAR      0.020
# ------------------------------------------------------
