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
DB0      DB0 'N-(DIBENZO[B,F]OXEPIN-10-YLMETHYL)-N' non-polymer        38  21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DB0
#
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
 DB0           CAE    C    CSP1      0.000      0.000    0.000    0.000
 DB0           HAE    H    H         0.000      0.782    0.014   -0.519
 DB0           CAD    C    CSP       0.000     -0.978   -0.018    0.649
 DB0           CAC    C    CH2       0.000     -2.205   -0.039    1.462
 DB0           HAC1   H    H         0.000     -2.007   -0.553    2.405
 DB0           HAC2   H    H         0.000     -2.992   -0.567    0.920
 DB0           NAB    N    NT        0.000     -2.636    1.339    1.734
 DB0           CAA    C    CH3       0.000     -1.743    1.861    2.778
 DB0           HAA3   H    H         0.000     -1.827    1.261    3.646
 DB0           HAA2   H    H         0.000     -0.743    1.841    2.430
 DB0           HAA1   H    H         0.000     -2.016    2.858    3.010
 DB0           CAF    C    CH2       0.000     -3.976    1.251    2.330
 DB0           HAF1   H    H         0.000     -3.900    0.827    3.334
 DB0           HAF2   H    H         0.000     -4.608    0.611    1.712
 DB0           CAG    C    C         0.000     -4.580    2.630    2.410
 DB0           CAL    C    CR6       0.000     -4.257    3.460    3.577
 DB0           CAK    C    C1        0.000     -5.359    3.011    1.446
 DB0           HAK    H    H         0.000     -5.534    2.326    0.634
 DB0           CAJ    C    CR6       0.000     -6.016    4.324    1.400
 DB0           CAI    C    CR16      0.000     -7.397    4.411    0.885
 DB0           HAI    H    H         0.000     -7.903    3.516    0.547
 DB0           CAH    C    CR16      0.000     -8.014    5.570    0.834
 DB0           HAH    H    H         0.000     -9.027    5.630    0.456
 DB0           CAO    C    CR16      0.000     -7.322    6.787    1.296
 DB0           HAO    H    H         0.000     -7.827    7.744    1.261
 DB0           CAP    C    CR16      0.000     -6.092    6.708    1.749
 DB0           HAP    H    H         0.000     -5.586    7.604    2.086
 DB0           CAQ    C    CR6       0.000     -5.394    5.405    1.802
 DB0           OAR    O    O2        0.000     -4.124    5.375    2.259
 DB0           CAS    C    CR6       0.000     -4.053    4.751    3.452
 DB0           CAT    C    CR16      0.000     -3.735    5.556    4.652
 DB0           HAT    H    H         0.000     -3.572    6.622    4.556
 DB0           CAU    C    CR16      0.000     -3.650    4.986    5.832
 DB0           HAU    H    H         0.000     -3.416    5.582    6.706
 DB0           CAN    C    CR16      0.000     -3.873    3.537    5.966
 DB0           HAN    H    H         0.000     -3.803    3.064    6.938
 DB0           CAM    C    CR16      0.000     -4.158    2.820    4.903
 DB0           HAM    H    H         0.000     -4.321    1.754    5.000
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
 DB0      CAE    n/a    CAD    START
 DB0      HAE    CAE    .      .
 DB0      CAD    CAE    CAC    .
 DB0      CAC    CAD    NAB    .
 DB0      HAC1   CAC    .      .
 DB0      HAC2   CAC    .      .
 DB0      NAB    CAC    CAF    .
 DB0      CAA    NAB    HAA1   .
 DB0      HAA3   CAA    .      .
 DB0      HAA2   CAA    .      .
 DB0      HAA1   CAA    .      .
 DB0      CAF    NAB    CAG    .
 DB0      HAF1   CAF    .      .
 DB0      HAF2   CAF    .      .
 DB0      CAG    CAF    CAK    .
 DB0      CAL    CAG    .      .
 DB0      CAK    CAG    CAJ    .
 DB0      HAK    CAK    .      .
 DB0      CAJ    CAK    CAQ    .
 DB0      CAI    CAJ    CAH    .
 DB0      HAI    CAI    .      .
 DB0      CAH    CAI    CAO    .
 DB0      HAH    CAH    .      .
 DB0      CAO    CAH    CAP    .
 DB0      HAO    CAO    .      .
 DB0      CAP    CAO    HAP    .
 DB0      HAP    CAP    .      .
 DB0      CAQ    CAJ    OAR    .
 DB0      OAR    CAQ    CAS    .
 DB0      CAS    OAR    CAT    .
 DB0      CAT    CAS    CAU    .
 DB0      HAT    CAT    .      .
 DB0      CAU    CAT    CAN    .
 DB0      HAU    CAU    .      .
 DB0      CAN    CAU    CAM    .
 DB0      HAN    CAN    .      .
 DB0      CAM    CAN    HAM    .
 DB0      HAM    CAM    .      END
 DB0      CAL    CAM    .    ADD
 DB0      CAL    CAS    .    ADD
 DB0      CAQ    CAP    .    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
 DB0      CAL    CAM       single      1.390    0.020
 DB0      CAL    CAS       double      1.487    0.020
 DB0      CAL    CAG       single      1.500    0.020
 DB0      CAM    CAN       double      1.390    0.020
 DB0      HAM    CAM       single      1.083    0.020
 DB0      CAN    CAU       single      1.390    0.020
 DB0      HAN    CAN       single      1.083    0.020
 DB0      CAU    CAT       double      1.390    0.020
 DB0      HAU    CAU       single      1.083    0.020
 DB0      CAT    CAS       single      1.390    0.020
 DB0      HAT    CAT       single      1.083    0.020
 DB0      CAS    OAR       single      1.370    0.020
 DB0      OAR    CAQ       single      1.370    0.020
 DB0      CAQ    CAP       single      1.390    0.020
 DB0      CAQ    CAJ       double      1.487    0.020
 DB0      CAP    CAO       double      1.390    0.020
 DB0      HAP    CAP       single      1.083    0.020
 DB0      CAO    CAH       single      1.390    0.020
 DB0      HAO    CAO       single      1.083    0.020
 DB0      CAH    CAI       double      1.390    0.020
 DB0      HAH    CAH       single      1.083    0.020
 DB0      CAI    CAJ       single      1.390    0.020
 DB0      HAI    CAI       single      1.083    0.020
 DB0      CAJ    CAK       single      1.480    0.020
 DB0      CAK    CAG       double      1.340    0.020
 DB0      HAK    CAK       single      1.077    0.020
 DB0      CAG    CAF       single      1.510    0.020
 DB0      CAF    NAB       single      1.469    0.020
 DB0      HAF1   CAF       single      1.092    0.020
 DB0      HAF2   CAF       single      1.092    0.020
 DB0      CAA    NAB       single      1.469    0.020
 DB0      NAB    CAC       single      1.469    0.020
 DB0      HAA1   CAA       single      1.059    0.020
 DB0      HAA2   CAA       single      1.059    0.020
 DB0      HAA3   CAA       single      1.059    0.020
 DB0      CAC    CAD       single      1.470    0.020
 DB0      HAC1   CAC       single      1.092    0.020
 DB0      HAC2   CAC       single      1.092    0.020
 DB0      CAD    CAE       triple      1.278    0.020
 DB0      HAE    CAE       single      1.022    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
 DB0      HAE    CAE    CAD     179.960    3.000
 DB0      CAE    CAD    CAC     180.000    3.000
 DB0      CAD    CAC    HAC1    109.500    3.000
 DB0      CAD    CAC    HAC2    109.500    3.000
 DB0      CAD    CAC    NAB     109.500    3.000
 DB0      HAC1   CAC    HAC2    107.900    3.000
 DB0      HAC1   CAC    NAB     109.470    3.000
 DB0      HAC2   CAC    NAB     109.470    3.000
 DB0      CAC    NAB    CAA     109.470    3.000
 DB0      CAC    NAB    CAF     109.470    3.000
 DB0      CAA    NAB    CAF     109.470    3.000
 DB0      NAB    CAA    HAA3    109.470    3.000
 DB0      NAB    CAA    HAA2    109.470    3.000
 DB0      NAB    CAA    HAA1    109.470    3.000
 DB0      HAA3   CAA    HAA2    109.470    3.000
 DB0      HAA3   CAA    HAA1    109.470    3.000
 DB0      HAA2   CAA    HAA1    109.470    3.000
 DB0      NAB    CAF    HAF1    109.470    3.000
 DB0      NAB    CAF    HAF2    109.470    3.000
 DB0      NAB    CAF    CAG     109.500    3.000
 DB0      HAF1   CAF    HAF2    107.900    3.000
 DB0      HAF1   CAF    CAG     109.470    3.000
 DB0      HAF2   CAF    CAG     109.470    3.000
 DB0      CAF    CAG    CAL     120.000    3.000
 DB0      CAF    CAG    CAK     120.000    3.000
 DB0      CAL    CAG    CAK     120.000    3.000
 DB0      CAG    CAL    CAM     120.000    3.000
 DB0      CAG    CAL    CAS     120.000    3.000
 DB0      CAM    CAL    CAS     120.000    3.000
 DB0      CAG    CAK    HAK     120.000    3.000
 DB0      CAG    CAK    CAJ     120.000    3.000
 DB0      HAK    CAK    CAJ     120.000    3.000
 DB0      CAK    CAJ    CAI     120.000    3.000
 DB0      CAK    CAJ    CAQ     120.000    3.000
 DB0      CAI    CAJ    CAQ     120.000    3.000
 DB0      CAJ    CAI    HAI     120.000    3.000
 DB0      CAJ    CAI    CAH     120.000    3.000
 DB0      HAI    CAI    CAH     120.000    3.000
 DB0      CAI    CAH    HAH     120.000    3.000
 DB0      CAI    CAH    CAO     120.000    3.000
 DB0      HAH    CAH    CAO     120.000    3.000
 DB0      CAH    CAO    HAO     120.000    3.000
 DB0      CAH    CAO    CAP     120.000    3.000
 DB0      HAO    CAO    CAP     120.000    3.000
 DB0      CAO    CAP    HAP     120.000    3.000
 DB0      CAO    CAP    CAQ     120.000    3.000
 DB0      HAP    CAP    CAQ     120.000    3.000
 DB0      CAJ    CAQ    OAR     120.000    3.000
 DB0      CAJ    CAQ    CAP     120.000    3.000
 DB0      OAR    CAQ    CAP     120.000    3.000
 DB0      CAQ    OAR    CAS     120.000    3.000
 DB0      OAR    CAS    CAT     120.000    3.000
 DB0      OAR    CAS    CAL     120.000    3.000
 DB0      CAT    CAS    CAL     120.000    3.000
 DB0      CAS    CAT    HAT     120.000    3.000
 DB0      CAS    CAT    CAU     120.000    3.000
 DB0      HAT    CAT    CAU     120.000    3.000
 DB0      CAT    CAU    HAU     120.000    3.000
 DB0      CAT    CAU    CAN     120.000    3.000
 DB0      HAU    CAU    CAN     120.000    3.000
 DB0      CAU    CAN    HAN     120.000    3.000
 DB0      CAU    CAN    CAM     120.000    3.000
 DB0      HAN    CAN    CAM     120.000    3.000
 DB0      CAN    CAM    HAM     120.000    3.000
 DB0      CAN    CAM    CAL     120.000    3.000
 DB0      HAM    CAM    CAL     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
 DB0      var_1    HAE    CAE    CAD    CAC       88.443   20.000   1
 DB0      var_2    CAE    CAD    CAC    NAB        0.807   20.000   1
 DB0      var_3    CAD    CAC    NAB    CAF      170.009   20.000   1
 DB0      var_4    CAC    NAB    CAA    HAA1    -179.971   20.000   1
 DB0      var_5    CAC    NAB    CAF    CAG     -170.011   20.000   1
 DB0      var_6    NAB    CAF    CAG    CAK       94.977   20.000   3
 DB0      var_7    CAF    CAG    CAL    CAM      -38.495   20.000   1
 DB0      CONST_1  CAG    CAL    CAM    CAN      180.000    0.000   0
 DB0      CONST_2  CAG    CAL    CAS    OAR        0.000    0.000   0
 DB0      CONST_3  CAF    CAG    CAK    CAJ      179.798    0.000   0
 DB0      var_8    CAG    CAK    CAJ    CAQ       38.600   20.000   1
 DB0      CONST_4  CAK    CAJ    CAI    CAH      180.000    0.000   0
 DB0      CONST_5  CAJ    CAI    CAH    CAO        0.000    0.000   0
 DB0      CONST_6  CAI    CAH    CAO    CAP        0.000    0.000   0
 DB0      CONST_7  CAH    CAO    CAP    CAQ        0.000    0.000   0
 DB0      CONST_8  CAK    CAJ    CAQ    OAR        0.000    0.000   0
 DB0      CONST_9  CAJ    CAQ    CAP    CAO        0.000    0.000   0
 DB0      var_9    CAJ    CAQ    OAR    CAS      -69.551   20.000   1
 DB0      var_10   CAQ    OAR    CAS    CAT     -110.939   20.000   1
 DB0      CONST_10 OAR    CAS    CAT    CAU      180.000    0.000   0
 DB0      CONST_11 CAS    CAT    CAU    CAN        0.000    0.000   0
 DB0      CONST_12 CAT    CAU    CAN    CAM        0.000    0.000   0
 DB0      CONST_13 CAU    CAN    CAM    CAL        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
 DB0      chir_01  NAB    CAF    CAA    CAC       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
 DB0      plan-1    CAL       0.020
 DB0      plan-1    CAM       0.020
 DB0      plan-1    CAS       0.020
 DB0      plan-1    CAG       0.020
 DB0      plan-1    CAN       0.020
 DB0      plan-1    CAU       0.020
 DB0      plan-1    CAT       0.020
 DB0      plan-1    HAM       0.020
 DB0      plan-1    HAN       0.020
 DB0      plan-1    HAU       0.020
 DB0      plan-1    HAT       0.020
 DB0      plan-1    OAR       0.020
 DB0      plan-2    CAQ       0.020
 DB0      plan-2    OAR       0.020
 DB0      plan-2    CAP       0.020
 DB0      plan-2    CAJ       0.020
 DB0      plan-2    CAO       0.020
 DB0      plan-2    CAH       0.020
 DB0      plan-2    CAI       0.020
 DB0      plan-2    HAP       0.020
 DB0      plan-2    HAO       0.020
 DB0      plan-2    HAH       0.020
 DB0      plan-2    HAI       0.020
 DB0      plan-2    CAK       0.020
 DB0      plan-2    HAK       0.020
 DB0      plan-3    CAK       0.020
 DB0      plan-3    CAJ       0.020
 DB0      plan-3    CAG       0.020
 DB0      plan-3    HAK       0.020
 DB0      plan-3    CAL       0.020
 DB0      plan-3    CAF       0.020
# ------------------------------------------------------
