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
EBD      EBD '[4-({4-[(5-cyclopropyl-1H-pyrazol-3-' non-polymer        45  26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_EBD
#
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
 EBD           NAZ    N    NS        0.000      0.000    0.000    0.000
 EBD           CAY    C    CSP       0.000     -0.728    0.489    0.722
 EBD           CAV    C    CH2       0.000     -1.672    1.121    1.658
 EBD           HAV    H    H         0.000     -2.177    1.951    1.159
 EBD           HAVA   H    H         0.000     -1.126    1.498    2.526
 EBD           CAM    C    CR6       0.000     -2.691    0.106    2.106
 EBD           CAL    C    CR16      0.000     -2.452   -0.663    3.230
 EBD           HAL    H    H         0.000     -1.531   -0.535    3.786
 EBD           CAK    C    CR16      0.000     -3.383   -1.593    3.644
 EBD           HAK    H    H         0.000     -3.195   -2.195    4.524
 EBD           CAN    C    CR16      0.000     -3.865   -0.054    1.394
 EBD           HAN    H    H         0.000     -4.053    0.554    0.517
 EBD           CAO    C    CR16      0.000     -4.799   -0.987    1.798
 EBD           HAO    H    H         0.000     -5.713   -1.119    1.233
 EBD           CAJ    C    CR6       0.000     -4.563   -1.757    2.930
 EBD           NAI    N    NH1       0.000     -5.509   -2.699    3.346
 EBD           HNAI   H    H         0.000     -5.208   -3.560    3.780
 EBD           C2     C    CR6       0.000     -6.860   -2.452    3.161
 EBD           N3     N    NRD6      0.000     -7.736   -3.400    3.459
 EBD           C4     C    CR6       0.000     -9.038   -3.194    3.293
 EBD           C5     C    CR6       0.000     -9.473   -1.961    2.800
 EBD           CAX    C    CH3       0.000    -10.940   -1.685    2.597
 EBD           HAXB   H    H         0.000    -11.063   -1.001    1.797
 EBD           HAXA   H    H         0.000    -11.441   -2.589    2.368
 EBD           HAX    H    H         0.000    -11.347   -1.270    3.482
 EBD           C6     C    CR16      0.000     -8.525   -1.000    2.503
 EBD           H6     H    H         0.000     -8.827   -0.033    2.119
 EBD           N1     N    NRD6      0.000     -7.243   -1.274    2.692
 EBD           NAG    N    NH1       0.000     -9.954   -4.188    3.605
 EBD           HNAG   H    H         0.000    -10.942   -4.023    3.476
 EBD           CAH    C    CR5       0.000     -9.507   -5.420    4.099
 EBD           CAS    C    CR15      0.000     -8.169   -5.784    4.321
 EBD           HAS    H    H         0.000     -7.300   -5.164    4.138
 EBD           CAR    C    CR5       0.000     -8.158   -7.047    4.802
 EBD           NAQ    N    NR15      0.000     -9.436   -7.475    4.876
 EBD           HNAQ   H    H         0.000     -9.750   -8.410    5.206
 EBD           NAP    N    NRD5      0.000    -10.266   -6.438    4.430
 EBD           CAT    C    CH1       0.000     -6.934   -7.841    5.185
 EBD           HAT    H    H         0.000     -5.965   -7.335    5.074
 EBD           CAW    C    CH2       0.000     -7.065   -8.824    6.348
 EBD           HAW    H    H         0.000     -8.008   -9.156    6.788
 EBD           HAWA   H    H         0.000     -6.233   -9.209    6.942
 EBD           CAU    C    CH2       0.000     -6.957   -9.347    4.914
 EBD           HAUA   H    H         0.000     -7.803   -9.590    4.268
 EBD           HAU    H    H         0.000     -6.028   -9.643    4.422
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
 EBD      NAZ    n/a    CAY    START
 EBD      CAY    NAZ    CAV    .
 EBD      CAV    CAY    CAM    .
 EBD      HAV    CAV    .      .
 EBD      HAVA   CAV    .      .
 EBD      CAM    CAV    CAN    .
 EBD      CAL    CAM    CAK    .
 EBD      HAL    CAL    .      .
 EBD      CAK    CAL    HAK    .
 EBD      HAK    CAK    .      .
 EBD      CAN    CAM    CAO    .
 EBD      HAN    CAN    .      .
 EBD      CAO    CAN    CAJ    .
 EBD      HAO    CAO    .      .
 EBD      CAJ    CAO    NAI    .
 EBD      NAI    CAJ    C2     .
 EBD      HNAI   NAI    .      .
 EBD      C2     NAI    N3     .
 EBD      N3     C2     C4     .
 EBD      C4     N3     NAG    .
 EBD      C5     C4     C6     .
 EBD      CAX    C5     HAX    .
 EBD      HAXB   CAX    .      .
 EBD      HAXA   CAX    .      .
 EBD      HAX    CAX    .      .
 EBD      C6     C5     N1     .
 EBD      H6     C6     .      .
 EBD      N1     C6     .      .
 EBD      NAG    C4     CAH    .
 EBD      HNAG   NAG    .      .
 EBD      CAH    NAG    CAS    .
 EBD      CAS    CAH    CAR    .
 EBD      HAS    CAS    .      .
 EBD      CAR    CAS    CAT    .
 EBD      NAQ    CAR    NAP    .
 EBD      HNAQ   NAQ    .      .
 EBD      NAP    NAQ    .      .
 EBD      CAT    CAR    CAW    .
 EBD      HAT    CAT    .      .
 EBD      CAW    CAT    CAU    .
 EBD      HAW    CAW    .      .
 EBD      HAWA   CAW    .      .
 EBD      CAU    CAW    HAU    .
 EBD      HAUA   CAU    .      .
 EBD      HAU    CAU    .      END
 EBD      N1     C2     .    ADD
 EBD      CAH    NAP    .    ADD
 EBD      CAJ    CAK    .    ADD
 EBD      CAT    CAU    .    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
 EBD      N1     C2        double      1.350    0.020
 EBD      N1     C6        single      1.337    0.020
 EBD      N3     C2        single      1.350    0.020
 EBD      C2     NAI       single      1.350    0.020
 EBD      C4     N3        double      1.350    0.020
 EBD      C5     C4        single      1.487    0.020
 EBD      NAG    C4        single      1.350    0.020
 EBD      C6     C5        double      1.390    0.020
 EBD      CAX    C5        single      1.506    0.020
 EBD      CAH    NAG       single      1.350    0.020
 EBD      CAH    NAP       double      1.350    0.020
 EBD      CAS    CAH       single      1.387    0.020
 EBD      NAI    CAJ       single      1.350    0.020
 EBD      CAJ    CAK       double      1.390    0.020
 EBD      CAJ    CAO       single      1.390    0.020
 EBD      CAK    CAL       single      1.390    0.020
 EBD      CAL    CAM       double      1.390    0.020
 EBD      CAN    CAM       single      1.390    0.020
 EBD      CAM    CAV       single      1.511    0.020
 EBD      CAO    CAN       double      1.390    0.020
 EBD      NAP    NAQ       single      1.402    0.020
 EBD      NAQ    CAR       single      1.340    0.020
 EBD      CAR    CAS       double      1.387    0.020
 EBD      CAT    CAR       single      1.480    0.020
 EBD      CAT    CAU       single      1.524    0.020
 EBD      CAW    CAT       single      1.524    0.020
 EBD      CAU    CAW       single      1.524    0.020
 EBD      CAV    CAY       single      1.470    0.020
 EBD      CAY    NAZ       triple      1.158    0.020
 EBD      H6     C6        single      1.083    0.020
 EBD      HNAG   NAG       single      1.010    0.020
 EBD      HNAI   NAI       single      1.010    0.020
 EBD      HAK    CAK       single      1.083    0.020
 EBD      HAL    CAL       single      1.083    0.020
 EBD      HAN    CAN       single      1.083    0.020
 EBD      HAO    CAO       single      1.083    0.020
 EBD      HNAQ   NAQ       single      1.040    0.020
 EBD      HAS    CAS       single      1.083    0.020
 EBD      HAT    CAT       single      1.099    0.020
 EBD      HAU    CAU       single      1.092    0.020
 EBD      HAUA   CAU       single      1.092    0.020
 EBD      HAV    CAV       single      1.092    0.020
 EBD      HAVA   CAV       single      1.092    0.020
 EBD      HAW    CAW       single      1.092    0.020
 EBD      HAWA   CAW       single      1.092    0.020
 EBD      HAX    CAX       single      1.059    0.020
 EBD      HAXA   CAX       single      1.059    0.020
 EBD      HAXB   CAX       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
 EBD      NAZ    CAY    CAV     180.000    3.000
 EBD      CAY    CAV    HAV     109.500    3.000
 EBD      CAY    CAV    HAVA    109.500    3.000
 EBD      CAY    CAV    CAM     109.500    3.000
 EBD      HAV    CAV    HAVA    107.900    3.000
 EBD      HAV    CAV    CAM     109.470    3.000
 EBD      HAVA   CAV    CAM     109.470    3.000
 EBD      CAV    CAM    CAL     120.000    3.000
 EBD      CAV    CAM    CAN     120.000    3.000
 EBD      CAL    CAM    CAN     120.000    3.000
 EBD      CAM    CAL    HAL     120.000    3.000
 EBD      CAM    CAL    CAK     120.000    3.000
 EBD      HAL    CAL    CAK     120.000    3.000
 EBD      CAL    CAK    HAK     120.000    3.000
 EBD      CAL    CAK    CAJ     120.000    3.000
 EBD      HAK    CAK    CAJ     120.000    3.000
 EBD      CAM    CAN    HAN     120.000    3.000
 EBD      CAM    CAN    CAO     120.000    3.000
 EBD      HAN    CAN    CAO     120.000    3.000
 EBD      CAN    CAO    HAO     120.000    3.000
 EBD      CAN    CAO    CAJ     120.000    3.000
 EBD      HAO    CAO    CAJ     120.000    3.000
 EBD      CAO    CAJ    NAI     120.000    3.000
 EBD      CAO    CAJ    CAK     120.000    3.000
 EBD      NAI    CAJ    CAK     120.000    3.000
 EBD      CAJ    NAI    HNAI    120.000    3.000
 EBD      CAJ    NAI    C2      120.000    3.000
 EBD      HNAI   NAI    C2      120.000    3.000
 EBD      NAI    C2     N3      120.000    3.000
 EBD      NAI    C2     N1      120.000    3.000
 EBD      N3     C2     N1      120.000    3.000
 EBD      C2     N3     C4      120.000    3.000
 EBD      N3     C4     C5      120.000    3.000
 EBD      N3     C4     NAG     120.000    3.000
 EBD      C5     C4     NAG     120.000    3.000
 EBD      C4     C5     CAX     120.000    3.000
 EBD      C4     C5     C6      120.000    3.000
 EBD      CAX    C5     C6      120.000    3.000
 EBD      C5     CAX    HAXB    109.470    3.000
 EBD      C5     CAX    HAXA    109.470    3.000
 EBD      C5     CAX    HAX     109.470    3.000
 EBD      HAXB   CAX    HAXA    109.470    3.000
 EBD      HAXB   CAX    HAX     109.470    3.000
 EBD      HAXA   CAX    HAX     109.470    3.000
 EBD      C5     C6     H6      120.000    3.000
 EBD      C5     C6     N1      120.000    3.000
 EBD      H6     C6     N1      120.000    3.000
 EBD      C6     N1     C2      120.000    3.000
 EBD      C4     NAG    HNAG    120.000    3.000
 EBD      C4     NAG    CAH     120.000    3.000
 EBD      HNAG   NAG    CAH     120.000    3.000
 EBD      NAG    CAH    CAS     126.000    3.000
 EBD      NAG    CAH    NAP     108.000    3.000
 EBD      CAS    CAH    NAP     108.000    3.000
 EBD      CAH    CAS    HAS     126.000    3.000
 EBD      CAH    CAS    CAR     108.000    3.000
 EBD      HAS    CAS    CAR     126.000    3.000
 EBD      CAS    CAR    NAQ     108.000    3.000
 EBD      CAS    CAR    CAT     108.000    3.000
 EBD      NAQ    CAR    CAT     126.000    3.000
 EBD      CAR    NAQ    HNAQ    126.000    3.000
 EBD      CAR    NAQ    NAP     108.000    3.000
 EBD      HNAQ   NAQ    NAP     108.000    3.000
 EBD      NAQ    NAP    CAH     108.000    3.000
 EBD      CAR    CAT    HAT     109.470    3.000
 EBD      CAR    CAT    CAW     109.470    3.000
 EBD      CAR    CAT    CAU     109.470    3.000
 EBD      HAT    CAT    CAW     108.340    3.000
 EBD      HAT    CAT    CAU     108.340    3.000
 EBD      CAW    CAT    CAU      60.000    3.000
 EBD      CAT    CAW    HAW     109.470    3.000
 EBD      CAT    CAW    HAWA    109.470    3.000
 EBD      CAT    CAW    CAU      60.000    3.000
 EBD      HAW    CAW    HAWA    107.900    3.000
 EBD      HAW    CAW    CAU     109.470    3.000
 EBD      HAWA   CAW    CAU     109.470    3.000
 EBD      CAW    CAU    HAUA    109.470    3.000
 EBD      CAW    CAU    HAU     109.470    3.000
 EBD      CAW    CAU    CAT      60.000    3.000
 EBD      HAUA   CAU    HAU     107.900    3.000
 EBD      HAUA   CAU    CAT     109.470    3.000
 EBD      HAU    CAU    CAT     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
 EBD      var_1    NAZ    CAY    CAV    CAM        5.393   20.000   1
 EBD      var_2    CAY    CAV    CAM    CAN      -90.024   20.000   2
 EBD      CONST_1  CAV    CAM    CAL    CAK      180.000    0.000   0
 EBD      CONST_2  CAM    CAL    CAK    CAJ        0.000    0.000   0
 EBD      CONST_3  CAV    CAM    CAN    CAO      180.000    0.000   0
 EBD      CONST_4  CAM    CAN    CAO    CAJ        0.000    0.000   0
 EBD      CONST_5  CAN    CAO    CAJ    NAI      180.000    0.000   0
 EBD      CONST_6  CAO    CAJ    CAK    CAL        0.000    0.000   0
 EBD      var_3    CAO    CAJ    NAI    C2       -33.788   20.000   1
 EBD      var_4    CAJ    NAI    C2     N3       174.459   20.000   1
 EBD      CONST_7  NAI    C2     N3     C4       180.000    0.000   0
 EBD      CONST_8  C2     N3     C4     NAG      180.000    0.000   0
 EBD      CONST_9  N3     C4     C5     C6         0.000    0.000   0
 EBD      var_5    C4     C5     CAX    HAX       89.942   20.000   1
 EBD      CONST_10 C4     C5     C6     N1         0.000    0.000   0
 EBD      CONST_11 C5     C6     N1     C2         0.000    0.000   0
 EBD      CONST_12 C6     N1     C2     NAI      180.000    0.000   0
 EBD      var_6    N3     C4     NAG    CAH        0.021   20.000   1
 EBD      var_7    C4     NAG    CAH    CAS       -0.306   20.000   1
 EBD      CONST_13 NAG    CAH    NAP    NAQ      180.000    0.000   0
 EBD      CONST_14 NAG    CAH    CAS    CAR      180.000    0.000   0
 EBD      CONST_15 CAH    CAS    CAR    CAT      180.000    0.000   0
 EBD      CONST_16 CAS    CAR    NAQ    NAP        0.000    0.000   0
 EBD      CONST_17 CAR    NAQ    NAP    CAH        0.000    0.000   0
 EBD      var_8    CAS    CAR    CAT    CAW      146.707   20.000   1
 EBD      var_9    CAR    CAT    CAU    CAW     -107.530   20.000   3
 EBD      var_10   CAR    CAT    CAW    CAU      107.487   20.000   3
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
 EBD      chir_01  CAT    CAR    CAU    CAW       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
 EBD      plan-1    N1        0.020
 EBD      plan-1    C2        0.020
 EBD      plan-1    C6        0.020
 EBD      plan-1    N3        0.020
 EBD      plan-1    C4        0.020
 EBD      plan-1    C5        0.020
 EBD      plan-1    NAI       0.020
 EBD      plan-1    NAG       0.020
 EBD      plan-1    CAX       0.020
 EBD      plan-1    H6        0.020
 EBD      plan-1    HNAI      0.020
 EBD      plan-1    HNAG      0.020
 EBD      plan-2    NAG       0.020
 EBD      plan-2    C4        0.020
 EBD      plan-2    CAH       0.020
 EBD      plan-2    HNAG      0.020
 EBD      plan-3    CAH       0.020
 EBD      plan-3    NAG       0.020
 EBD      plan-3    NAP       0.020
 EBD      plan-3    CAS       0.020
 EBD      plan-3    NAQ       0.020
 EBD      plan-3    CAR       0.020
 EBD      plan-3    HNAQ      0.020
 EBD      plan-3    CAT       0.020
 EBD      plan-3    HAS       0.020
 EBD      plan-3    HNAG      0.020
 EBD      plan-4    NAI       0.020
 EBD      plan-4    C2        0.020
 EBD      plan-4    CAJ       0.020
 EBD      plan-4    HNAI      0.020
 EBD      plan-5    CAJ       0.020
 EBD      plan-5    NAI       0.020
 EBD      plan-5    CAK       0.020
 EBD      plan-5    CAO       0.020
 EBD      plan-5    CAL       0.020
 EBD      plan-5    CAM       0.020
 EBD      plan-5    CAN       0.020
 EBD      plan-5    HAK       0.020
 EBD      plan-5    HAL       0.020
 EBD      plan-5    CAV       0.020
 EBD      plan-5    HAN       0.020
 EBD      plan-5    HAO       0.020
 EBD      plan-5    HNAI      0.020
# ------------------------------------------------------
