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
AX1      AX1 '2-amino-6-(1,3-benzodioxol-5-yl)-4-o' non-polymer        31  22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AX1
#
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
 AX1           NAA    N    NS        0.000      0.000    0.000    0.000
 AX1           CAD    C    CSP       0.000     -0.933   -0.604   -0.236
 AX1           CAR    C    CR5       0.000     -2.108   -1.366   -0.532
 AX1           CAV    C    CR56      0.000     -3.358   -0.869   -1.124
 AX1           CAT    C    CR6       0.000     -3.805    0.395   -1.565
 AX1           OAC    O    O         0.000     -3.082    1.373   -1.495
 AX1           NAJ    N    NR16      0.000     -5.057    0.491   -2.066
 AX1           HNAJ   H    H         0.000     -5.414    1.410   -2.398
 AX1           CAN    C    CR6       0.000     -5.853   -0.613   -2.137
 AX1           NAB    N    NH2       0.000     -7.119   -0.487   -2.649
 AX1           HNAA   H    H         0.000     -7.454    0.414   -2.970
 AX1           HNAB   H    H         0.000     -7.728   -1.294   -2.711
 AX1           NAI    N    NRD6      0.000     -5.446   -1.794   -1.729
 AX1           CAU    C    CR56      0.000     -4.219   -1.970   -1.220
 AX1           NAK    N    NR15      0.000     -3.560   -3.065   -0.734
 AX1           HNAK   H    H         0.000     -3.961   -4.023   -0.684
 AX1           CAS    C    CR5       0.000     -2.298   -2.724   -0.321
 AX1           CAO    C    CR6       0.000     -1.306   -3.650    0.258
 AX1           CAG    C    CR16      0.000     -1.090   -4.901   -0.326
 AX1           HAG    H    H         0.000     -1.652   -5.194   -1.205
 AX1           CAE    C    CR16      0.000     -0.577   -3.277    1.391
 AX1           HAE    H    H         0.000     -0.740   -2.307    1.845
 AX1           CAF    C    CR16      0.000      0.348   -4.144    1.930
 AX1           HAF    H    H         0.000      0.911   -3.853    2.809
 AX1           CAP    C    CR6       0.000      0.563   -5.386    1.352
 AX1           CAQ    C    CR6       0.000     -0.160   -5.765    0.220
 AX1           OAL    O    O2        0.000      1.407   -6.405    1.689
 AX1           CAH    C    CH2       0.000      0.904   -7.565    1.002
 AX1           HAHA   H    H         0.000      0.189   -8.125    1.608
 AX1           HAH    H    H         0.000      1.705   -8.232    0.677
 AX1           OAM    O    O2        0.000      0.235   -7.019   -0.149
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
 AX1      NAA    n/a    CAD    START
 AX1      CAD    NAA    CAR    .
 AX1      CAR    CAD    CAS    .
 AX1      CAV    CAR    CAU    .
 AX1      CAT    CAV    NAJ    .
 AX1      OAC    CAT    .      .
 AX1      NAJ    CAT    CAN    .
 AX1      HNAJ   NAJ    .      .
 AX1      CAN    NAJ    NAI    .
 AX1      NAB    CAN    HNAB   .
 AX1      HNAA   NAB    .      .
 AX1      HNAB   NAB    .      .
 AX1      NAI    CAN    .      .
 AX1      CAU    CAV    NAK    .
 AX1      NAK    CAU    HNAK   .
 AX1      HNAK   NAK    .      .
 AX1      CAS    CAR    CAO    .
 AX1      CAO    CAS    CAE    .
 AX1      CAG    CAO    HAG    .
 AX1      HAG    CAG    .      .
 AX1      CAE    CAO    CAF    .
 AX1      HAE    CAE    .      .
 AX1      CAF    CAE    CAP    .
 AX1      HAF    CAF    .      .
 AX1      CAP    CAF    OAL    .
 AX1      CAQ    CAP    .      .
 AX1      OAL    CAP    CAH    .
 AX1      CAH    OAL    OAM    .
 AX1      HAHA   CAH    .      .
 AX1      HAH    CAH    .      .
 AX1      OAM    CAH    .      END
 AX1      CAG    CAQ    .    ADD
 AX1      CAQ    OAM    .    ADD
 AX1      CAS    NAK    .    ADD
 AX1      CAU    NAI    .    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
 AX1      CAG    CAQ       double      1.390    0.020
 AX1      CAG    CAO       single      1.390    0.020
 AX1      CAQ    OAM       single      1.370    0.020
 AX1      CAQ    CAP       single      1.487    0.020
 AX1      OAM    CAH       single      1.426    0.020
 AX1      CAH    OAL       single      1.426    0.020
 AX1      OAL    CAP       single      1.370    0.020
 AX1      CAP    CAF       double      1.390    0.020
 AX1      CAF    CAE       single      1.390    0.020
 AX1      CAE    CAO       double      1.390    0.020
 AX1      CAO    CAS       single      1.490    0.020
 AX1      CAS    NAK       single      1.340    0.020
 AX1      CAS    CAR       double      1.490    0.020
 AX1      NAK    CAU       single      1.340    0.020
 AX1      CAU    NAI       single      1.355    0.020
 AX1      CAU    CAV       double      1.490    0.020
 AX1      NAI    CAN       double      1.350    0.020
 AX1      NAB    CAN       single      1.355    0.020
 AX1      CAN    NAJ       single      1.337    0.020
 AX1      NAJ    CAT       single      1.337    0.020
 AX1      OAC    CAT       double      1.250    0.020
 AX1      CAT    CAV       single      1.490    0.020
 AX1      CAV    CAR       single      1.490    0.020
 AX1      CAR    CAD       single      1.335    0.020
 AX1      CAD    NAA       triple      1.158    0.020
 AX1      HAG    CAG       single      1.083    0.020
 AX1      HAH    CAH       single      1.092    0.020
 AX1      HAHA   CAH       single      1.092    0.020
 AX1      HAF    CAF       single      1.083    0.020
 AX1      HAE    CAE       single      1.083    0.020
 AX1      HNAK   NAK       single      1.040    0.020
 AX1      HNAB   NAB       single      1.010    0.020
 AX1      HNAA   NAB       single      1.010    0.020
 AX1      HNAJ   NAJ       single      1.040    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
 AX1      NAA    CAD    CAR     180.000    3.000
 AX1      CAD    CAR    CAV     108.000    3.000
 AX1      CAD    CAR    CAS     108.000    3.000
 AX1      CAV    CAR    CAS     108.000    3.000
 AX1      CAR    CAV    CAT     132.000    3.000
 AX1      CAR    CAV    CAU     108.000    3.000
 AX1      CAT    CAV    CAU     120.000    3.000
 AX1      CAV    CAT    OAC     120.000    3.000
 AX1      CAV    CAT    NAJ     120.000    3.000
 AX1      OAC    CAT    NAJ     120.000    3.000
 AX1      CAT    NAJ    HNAJ    120.000    3.000
 AX1      CAT    NAJ    CAN     120.000    3.000
 AX1      HNAJ   NAJ    CAN     120.000    3.000
 AX1      NAJ    CAN    NAB     120.000    3.000
 AX1      NAJ    CAN    NAI     120.000    3.000
 AX1      NAB    CAN    NAI     120.000    3.000
 AX1      CAN    NAB    HNAA    120.000    3.000
 AX1      CAN    NAB    HNAB    120.000    3.000
 AX1      HNAA   NAB    HNAB    120.000    3.000
 AX1      CAN    NAI    CAU     120.000    3.000
 AX1      CAV    CAU    NAK     108.000    3.000
 AX1      CAV    CAU    NAI     120.000    3.000
 AX1      NAK    CAU    NAI     132.000    3.000
 AX1      CAU    NAK    HNAK    126.000    3.000
 AX1      CAU    NAK    CAS     108.000    3.000
 AX1      HNAK   NAK    CAS     126.000    3.000
 AX1      CAR    CAS    CAO     126.000    3.000
 AX1      CAR    CAS    NAK     108.000    3.000
 AX1      CAO    CAS    NAK     108.000    3.000
 AX1      CAS    CAO    CAG     120.000    3.000
 AX1      CAS    CAO    CAE     120.000    3.000
 AX1      CAG    CAO    CAE     120.000    3.000
 AX1      CAO    CAG    HAG     120.000    3.000
 AX1      CAO    CAG    CAQ     120.000    3.000
 AX1      HAG    CAG    CAQ     120.000    3.000
 AX1      CAO    CAE    HAE     120.000    3.000
 AX1      CAO    CAE    CAF     120.000    3.000
 AX1      HAE    CAE    CAF     120.000    3.000
 AX1      CAE    CAF    HAF     120.000    3.000
 AX1      CAE    CAF    CAP     120.000    3.000
 AX1      HAF    CAF    CAP     120.000    3.000
 AX1      CAF    CAP    CAQ     120.000    3.000
 AX1      CAF    CAP    OAL     120.000    3.000
 AX1      CAQ    CAP    OAL     120.000    3.000
 AX1      CAP    CAQ    CAG     120.000    3.000
 AX1      CAP    CAQ    OAM     120.000    3.000
 AX1      CAG    CAQ    OAM     120.000    3.000
 AX1      CAP    OAL    CAH     120.000    3.000
 AX1      OAL    CAH    HAHA    109.470    3.000
 AX1      OAL    CAH    HAH     109.470    3.000
 AX1      OAL    CAH    OAM     109.500    3.000
 AX1      HAHA   CAH    HAH     107.900    3.000
 AX1      HAHA   CAH    OAM     109.470    3.000
 AX1      HAH    CAH    OAM     109.470    3.000
 AX1      CAH    OAM    CAQ     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
 AX1      var_1    NAA    CAD    CAR    CAS        4.967   20.000   1
 AX1      CONST_1  CAD    CAR    CAV    CAU      180.000    0.000   0
 AX1      CONST_2  CAR    CAV    CAT    NAJ      180.000    0.000   0
 AX1      CONST_3  CAV    CAT    NAJ    CAN        0.000    0.000   0
 AX1      CONST_4  CAT    NAJ    CAN    NAI        0.000    0.000   0
 AX1      CONST_5  NAJ    CAN    NAB    HNAB    -179.962    0.000   0
 AX1      CONST_6  NAJ    CAN    NAI    CAU        0.000    0.000   0
 AX1      CONST_7  CAR    CAV    CAU    NAK        0.000    0.000   0
 AX1      CONST_8  CAV    CAU    NAI    CAN        0.000    0.000   0
 AX1      CONST_9  CAV    CAU    NAK    CAS        0.000    0.000   0
 AX1      CONST_10 CAD    CAR    CAS    CAO        0.000    0.000   0
 AX1      CONST_11 CAR    CAS    NAK    CAU        0.000    0.000   0
 AX1      var_2    CAR    CAS    CAO    CAE       44.649   20.000   1
 AX1      CONST_12 CAS    CAO    CAG    CAQ      180.000    0.000   0
 AX1      CONST_13 CAO    CAG    CAQ    CAP        0.000    0.000   0
 AX1      CONST_14 CAS    CAO    CAE    CAF      180.000    0.000   0
 AX1      CONST_15 CAO    CAE    CAF    CAP        0.000    0.000   0
 AX1      CONST_16 CAE    CAF    CAP    OAL      180.000    0.000   0
 AX1      CONST_17 CAF    CAP    CAQ    CAG        0.000    0.000   0
 AX1      var_3    CAP    CAQ    OAM    CAH       30.000   20.000   1
 AX1      var_4    CAF    CAP    OAL    CAH      150.000   20.000   1
 AX1      var_5    CAP    OAL    CAH    OAM       30.000   20.000   1
 AX1      var_6    OAL    CAH    OAM    CAQ      -30.000   20.000   1
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
 AX1      plan-1    CAG       0.020
 AX1      plan-1    CAQ       0.020
 AX1      plan-1    CAO       0.020
 AX1      plan-1    HAG       0.020
 AX1      plan-1    CAP       0.020
 AX1      plan-1    CAF       0.020
 AX1      plan-1    CAE       0.020
 AX1      plan-1    OAM       0.020
 AX1      plan-1    OAL       0.020
 AX1      plan-1    HAF       0.020
 AX1      plan-1    HAE       0.020
 AX1      plan-1    CAS       0.020
 AX1      plan-2    CAS       0.020
 AX1      plan-2    CAO       0.020
 AX1      plan-2    NAK       0.020
 AX1      plan-2    CAR       0.020
 AX1      plan-2    CAU       0.020
 AX1      plan-2    HNAK      0.020
 AX1      plan-2    NAI       0.020
 AX1      plan-2    CAV       0.020
 AX1      plan-2    CAN       0.020
 AX1      plan-2    NAJ       0.020
 AX1      plan-2    CAT       0.020
 AX1      plan-2    NAB       0.020
 AX1      plan-2    HNAJ      0.020
 AX1      plan-2    OAC       0.020
 AX1      plan-2    CAD       0.020
 AX1      plan-2    HNAA      0.020
 AX1      plan-2    HNAB      0.020
 AX1      plan-3    NAB       0.020
 AX1      plan-3    CAN       0.020
 AX1      plan-3    HNAB      0.020
 AX1      plan-3    HNAA      0.020
# ------------------------------------------------------
