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
DXR      DXR '3-(3-bromobenzyl)-1-tert-butyl-1H-py' non-polymer        40  22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DXR
#
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
 DXR           BRAV   BR   BR        0.000      0.000    0.000    0.000
 DXR           CAR    C    CR6       0.000     -1.636    0.947    0.026
 DXR           CAQ    C    CR16      0.000     -2.682    0.544   -0.785
 DXR           HAQ    H    H         0.000     -2.564   -0.314   -1.435
 DXR           CAS    C    CR16      0.000     -1.788    2.043    0.856
 DXR           HAS    H    H         0.000     -0.970    2.359    1.491
 DXR           CAT    C    CR16      0.000     -2.985    2.735    0.875
 DXR           HAT    H    H         0.000     -3.105    3.590    1.528
 DXR           CAU    C    CR16      0.000     -4.027    2.336    0.060
 DXR           HAU    H    H         0.000     -4.961    2.883    0.069
 DXR           CAP    C    CR6       0.000     -3.878    1.237   -0.766
 DXR           CAO    C    CH2       0.000     -5.017    0.798   -1.650
 DXR           HAO    H    H         0.000     -4.618    0.336   -2.555
 DXR           HAOA   H    H         0.000     -5.621    1.666   -1.922
 DXR           CAH    C    CR5       0.000     -5.872   -0.198   -0.910
 DXR           NAI    N    NRD5      0.000     -5.649   -1.478   -0.826
 DXR           NAJ    N    NR5       0.000     -6.653   -2.083   -0.060
 DXR           CAK    C    CT        0.000     -6.748   -3.509    0.260
 DXR           CAN    C    CH3       0.000     -6.707   -3.697    1.778
 DXR           HANB   H    H         0.000     -6.776   -4.729    2.009
 DXR           HANA   H    H         0.000     -5.797   -3.311    2.158
 DXR           HAN    H    H         0.000     -7.521   -3.182    2.221
 DXR           CAM    C    CH3       0.000     -5.574   -4.254   -0.378
 DXR           HAMB   H    H         0.000     -5.642   -5.286   -0.148
 DXR           HAMA   H    H         0.000     -5.601   -4.125   -1.429
 DXR           HAM    H    H         0.000     -4.662   -3.869    0.001
 DXR           CAL    C    CH3       0.000     -8.063   -4.068   -0.287
 DXR           HALB   H    H         0.000     -8.133   -5.100   -0.057
 DXR           HALA   H    H         0.000     -8.878   -3.554    0.153
 DXR           HAL    H    H         0.000     -8.093   -3.940   -1.339
 DXR           C6     C    CR56      0.000     -7.527   -1.116    0.340
 DXR           N1     N    NRD6      0.000     -8.642   -1.104    1.070
 DXR           C5     C    CR56      0.000     -7.050    0.099   -0.191
 DXR           C4     C    CR6       0.000     -7.778    1.275    0.076
 DXR           NAG    N    NH2       0.000     -7.359    2.494   -0.419
 DXR           HNAA   H    H         0.000     -6.475    2.573   -0.912
 DXR           HNAG   H    H         0.000     -7.930    3.324   -0.295
 DXR           N3     N    NRD6      0.000     -8.878    1.183    0.815
 DXR           C2     C    CR16      0.000     -9.286    0.020    1.291
 DXR           H2     H    H         0.000    -10.189   -0.009    1.889
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
 DXR      BRAV   n/a    CAR    START
 DXR      CAR    BRAV   CAS    .
 DXR      CAQ    CAR    HAQ    .
 DXR      HAQ    CAQ    .      .
 DXR      CAS    CAR    CAT    .
 DXR      HAS    CAS    .      .
 DXR      CAT    CAS    CAU    .
 DXR      HAT    CAT    .      .
 DXR      CAU    CAT    CAP    .
 DXR      HAU    CAU    .      .
 DXR      CAP    CAU    CAO    .
 DXR      CAO    CAP    CAH    .
 DXR      HAO    CAO    .      .
 DXR      HAOA   CAO    .      .
 DXR      CAH    CAO    C5     .
 DXR      NAI    CAH    NAJ    .
 DXR      NAJ    NAI    C6     .
 DXR      CAK    NAJ    CAL    .
 DXR      CAN    CAK    HAN    .
 DXR      HANB   CAN    .      .
 DXR      HANA   CAN    .      .
 DXR      HAN    CAN    .      .
 DXR      CAM    CAK    HAM    .
 DXR      HAMB   CAM    .      .
 DXR      HAMA   CAM    .      .
 DXR      HAM    CAM    .      .
 DXR      CAL    CAK    HAL    .
 DXR      HALB   CAL    .      .
 DXR      HALA   CAL    .      .
 DXR      HAL    CAL    .      .
 DXR      C6     NAJ    N1     .
 DXR      N1     C6     .      .
 DXR      C5     CAH    C4     .
 DXR      C4     C5     N3     .
 DXR      NAG    C4     HNAG   .
 DXR      HNAA   NAG    .      .
 DXR      HNAG   NAG    .      .
 DXR      N3     C4     C2     .
 DXR      C2     N3     H2     .
 DXR      H2     C2     .      END
 DXR      N1     C2     .    ADD
 DXR      C5     C6     .    ADD
 DXR      CAP    CAQ    .    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
 DXR      N1     C2        double      1.337    0.020
 DXR      N1     C6        single      1.355    0.020
 DXR      C2     N3        single      1.337    0.020
 DXR      H2     C2        single      1.083    0.020
 DXR      N3     C4        double      1.350    0.020
 DXR      NAG    C4        single      1.355    0.020
 DXR      C4     C5        single      1.490    0.020
 DXR      C5     C6        double      1.490    0.020
 DXR      C5     CAH       single      1.490    0.020
 DXR      C6     NAJ       single      1.337    0.020
 DXR      HNAG   NAG       single      1.010    0.020
 DXR      HNAA   NAG       single      1.010    0.020
 DXR      CAH    CAO       single      1.510    0.020
 DXR      NAI    CAH       double      1.350    0.020
 DXR      NAJ    NAI       single      1.402    0.020
 DXR      CAK    NAJ       single      1.485    0.020
 DXR      CAM    CAK       single      1.524    0.020
 DXR      CAL    CAK       single      1.524    0.020
 DXR      CAN    CAK       single      1.524    0.020
 DXR      HAL    CAL       single      1.059    0.020
 DXR      HALA   CAL       single      1.059    0.020
 DXR      HALB   CAL       single      1.059    0.020
 DXR      HAM    CAM       single      1.059    0.020
 DXR      HAMA   CAM       single      1.059    0.020
 DXR      HAMB   CAM       single      1.059    0.020
 DXR      HAN    CAN       single      1.059    0.020
 DXR      HANA   CAN       single      1.059    0.020
 DXR      HANB   CAN       single      1.059    0.020
 DXR      CAO    CAP       single      1.511    0.020
 DXR      HAO    CAO       single      1.092    0.020
 DXR      HAOA   CAO       single      1.092    0.020
 DXR      CAP    CAU       double      1.390    0.020
 DXR      CAP    CAQ       single      1.390    0.020
 DXR      CAQ    CAR       double      1.390    0.020
 DXR      HAQ    CAQ       single      1.083    0.020
 DXR      CAS    CAR       single      1.390    0.020
 DXR      CAR    BRAV      single      1.890    0.020
 DXR      CAT    CAS       double      1.390    0.020
 DXR      HAS    CAS       single      1.083    0.020
 DXR      CAU    CAT       single      1.390    0.020
 DXR      HAT    CAT       single      1.083    0.020
 DXR      HAU    CAU       single      1.083    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
 DXR      BRAV   CAR    CAQ     120.000    3.000
 DXR      BRAV   CAR    CAS     120.000    3.000
 DXR      CAQ    CAR    CAS     120.000    3.000
 DXR      CAR    CAQ    HAQ     120.000    3.000
 DXR      CAR    CAQ    CAP     120.000    3.000
 DXR      HAQ    CAQ    CAP     120.000    3.000
 DXR      CAR    CAS    HAS     120.000    3.000
 DXR      CAR    CAS    CAT     120.000    3.000
 DXR      HAS    CAS    CAT     120.000    3.000
 DXR      CAS    CAT    HAT     120.000    3.000
 DXR      CAS    CAT    CAU     120.000    3.000
 DXR      HAT    CAT    CAU     120.000    3.000
 DXR      CAT    CAU    HAU     120.000    3.000
 DXR      CAT    CAU    CAP     120.000    3.000
 DXR      HAU    CAU    CAP     120.000    3.000
 DXR      CAU    CAP    CAO     120.000    3.000
 DXR      CAU    CAP    CAQ     120.000    3.000
 DXR      CAO    CAP    CAQ     120.000    3.000
 DXR      CAP    CAO    HAO     109.470    3.000
 DXR      CAP    CAO    HAOA    109.470    3.000
 DXR      CAP    CAO    CAH     109.500    3.000
 DXR      HAO    CAO    HAOA    107.900    3.000
 DXR      HAO    CAO    CAH     109.470    3.000
 DXR      HAOA   CAO    CAH     109.470    3.000
 DXR      CAO    CAH    NAI     126.000    3.000
 DXR      CAO    CAH    C5      126.000    3.000
 DXR      NAI    CAH    C5      108.000    3.000
 DXR      CAH    NAI    NAJ     108.000    3.000
 DXR      NAI    NAJ    CAK     108.000    3.000
 DXR      NAI    NAJ    C6      108.000    3.000
 DXR      CAK    NAJ    C6      108.000    3.000
 DXR      NAJ    CAK    CAN     109.500    3.000
 DXR      NAJ    CAK    CAM     109.500    3.000
 DXR      NAJ    CAK    CAL     109.500    3.000
 DXR      CAN    CAK    CAM     111.000    3.000
 DXR      CAN    CAK    CAL     111.000    3.000
 DXR      CAM    CAK    CAL     111.000    3.000
 DXR      CAK    CAN    HANB    109.470    3.000
 DXR      CAK    CAN    HANA    109.470    3.000
 DXR      CAK    CAN    HAN     109.470    3.000
 DXR      HANB   CAN    HANA    109.470    3.000
 DXR      HANB   CAN    HAN     109.470    3.000
 DXR      HANA   CAN    HAN     109.470    3.000
 DXR      CAK    CAM    HAMB    109.470    3.000
 DXR      CAK    CAM    HAMA    109.470    3.000
 DXR      CAK    CAM    HAM     109.470    3.000
 DXR      HAMB   CAM    HAMA    109.470    3.000
 DXR      HAMB   CAM    HAM     109.470    3.000
 DXR      HAMA   CAM    HAM     109.470    3.000
 DXR      CAK    CAL    HALB    109.470    3.000
 DXR      CAK    CAL    HALA    109.470    3.000
 DXR      CAK    CAL    HAL     109.470    3.000
 DXR      HALB   CAL    HALA    109.470    3.000
 DXR      HALB   CAL    HAL     109.470    3.000
 DXR      HALA   CAL    HAL     109.470    3.000
 DXR      NAJ    C6     N1      132.000    3.000
 DXR      NAJ    C6     C5      108.000    3.000
 DXR      N1     C6     C5      120.000    3.000
 DXR      C6     N1     C2      120.000    3.000
 DXR      CAH    C5     C4      132.000    3.000
 DXR      CAH    C5     C6      108.000    3.000
 DXR      C4     C5     C6      120.000    3.000
 DXR      C5     C4     NAG     120.000    3.000
 DXR      C5     C4     N3      120.000    3.000
 DXR      NAG    C4     N3      120.000    3.000
 DXR      C4     NAG    HNAA    120.000    3.000
 DXR      C4     NAG    HNAG    120.000    3.000
 DXR      HNAA   NAG    HNAG    120.000    3.000
 DXR      C4     N3     C2      120.000    3.000
 DXR      N3     C2     H2      120.000    3.000
 DXR      N3     C2     N1      120.000    3.000
 DXR      H2     C2     N1      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
 DXR      CONST_1  BRAV   CAR    CAQ    CAP      180.000    0.000   0
 DXR      CONST_2  BRAV   CAR    CAS    CAT      180.000    0.000   0
 DXR      CONST_3  CAR    CAS    CAT    CAU        0.000    0.000   0
 DXR      CONST_4  CAS    CAT    CAU    CAP        0.000    0.000   0
 DXR      CONST_5  CAT    CAU    CAP    CAO      180.000    0.000   0
 DXR      CONST_6  CAU    CAP    CAQ    CAR        0.000    0.000   0
 DXR      var_1    CAU    CAP    CAO    CAH      -90.276   20.000   2
 DXR      var_2    CAP    CAO    CAH    C5        95.721   20.000   2
 DXR      CONST_7  CAO    CAH    NAI    NAJ      180.000    0.000   0
 DXR      CONST_8  CAH    NAI    NAJ    C6         0.000    0.000   0
 DXR      var_3    NAI    NAJ    CAK    CAL     -120.099   20.000   1
 DXR      var_4    NAJ    CAK    CAN    HAN       59.995   20.000   1
 DXR      var_5    NAJ    CAK    CAM    HAM       60.037   20.000   1
 DXR      var_6    NAJ    CAK    CAL    HAL       59.987   20.000   1
 DXR      CONST_9  NAI    NAJ    C6     N1       180.000    0.000   0
 DXR      CONST_10 NAJ    C6     N1     C2       180.000    0.000   0
 DXR      CONST_11 C6     N1     C2     N3         0.000    0.000   0
 DXR      CONST_12 CAO    CAH    C5     C4         0.000    0.000   0
 DXR      CONST_13 CAH    C5     C6     NAJ        0.000    0.000   0
 DXR      CONST_14 CAH    C5     C4     N3       180.000    0.000   0
 DXR      CONST_15 C5     C4     NAG    HNAG     174.476    0.000   0
 DXR      CONST_16 C5     C4     N3     C2         0.000    0.000   0
 DXR      CONST_17 C4     N3     C2     N1         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
 DXR      chir_01  CAK    NAJ    CAL    CAM       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
 DXR      plan-1    N1        0.020
 DXR      plan-1    C2        0.020
 DXR      plan-1    C6        0.020
 DXR      plan-1    N3        0.020
 DXR      plan-1    C4        0.020
 DXR      plan-1    H2        0.020
 DXR      plan-1    C5        0.020
 DXR      plan-1    NAG       0.020
 DXR      plan-1    CAH       0.020
 DXR      plan-1    NAI       0.020
 DXR      plan-1    NAJ       0.020
 DXR      plan-1    CAO       0.020
 DXR      plan-1    CAK       0.020
 DXR      plan-1    HNAA      0.020
 DXR      plan-1    HNAG      0.020
 DXR      plan-2    NAG       0.020
 DXR      plan-2    C4        0.020
 DXR      plan-2    HNAG      0.020
 DXR      plan-2    HNAA      0.020
 DXR      plan-3    CAP       0.020
 DXR      plan-3    CAO       0.020
 DXR      plan-3    CAQ       0.020
 DXR      plan-3    CAU       0.020
 DXR      plan-3    CAR       0.020
 DXR      plan-3    CAS       0.020
 DXR      plan-3    CAT       0.020
 DXR      plan-3    HAQ       0.020
 DXR      plan-3    BRAV      0.020
 DXR      plan-3    HAS       0.020
 DXR      plan-3    HAT       0.020
 DXR      plan-3    HAU       0.020
# ------------------------------------------------------
