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
DT7      DT7 '6,7-dimethoxy-3,4-dihydroisoquinolin' non-polymer        34  18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DT7
#
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
 DT7           OAF    O    OS        0.000      0.000    0.000    0.000
 DT7           SAS    S    ST        0.000     -0.686    0.885    0.874
 DT7           OAE    O    OS        0.000     -0.704    2.295    0.697
 DT7           NAD    N    NH2       0.000     -0.073    0.613    2.389
 DT7           HNAA   H    H         0.000     -0.053   -0.327    2.784
 DT7           HNAD   H    H         0.000      0.293    1.380    2.951
 DT7           NAR    N    N         0.000     -2.268    0.395    0.889
 DT7           CAJ    C    CH2       0.000     -3.353    1.323    1.246
 DT7           HAJA   H    H         0.000     -2.940    2.290    1.543
 DT7           HAJ    H    H         0.000     -3.945    0.914    2.067
 DT7           CAQ    C    CH2       0.000     -2.643   -0.981    0.547
 DT7           HAQ    H    H         0.000     -2.890   -1.526    1.460
 DT7           HAQA   H    H         0.000     -1.804   -1.470    0.048
 DT7           CAP    C    CR6       0.000     -3.839   -0.967   -0.373
 DT7           CAM    C    CR6       0.000     -4.580    0.172   -0.600
 DT7           CAI    C    CH2       0.000     -4.241    1.504    0.016
 DT7           HAIA   H    H         0.000     -5.168    2.003    0.305
 DT7           HAI    H    H         0.000     -3.718    2.111   -0.726
 DT7           CAH    C    CR16      0.000     -4.193   -2.159   -0.989
 DT7           HAH    H    H         0.000     -3.603   -3.050   -0.814
 DT7           CAO    C    CR6       0.000     -5.294   -2.219   -1.824
 DT7           OAL    O    O2        0.000     -5.636   -3.391   -2.423
 DT7           CAB    C    CH3       0.000     -4.814   -4.526   -2.145
 DT7           HABB   H    H         0.000     -5.185   -5.369   -2.668
 DT7           HABA   H    H         0.000     -3.821   -4.328   -2.455
 DT7           HAB    H    H         0.000     -4.825   -4.725   -1.104
 DT7           CAN    C    CR6       0.000     -6.049   -1.072   -2.047
 DT7           CAG    C    CR16      0.000     -5.688    0.115   -1.438
 DT7           HAG    H    H         0.000     -6.275    1.008   -1.613
 DT7           OAK    O    O2        0.000     -7.137   -1.118   -2.862
 DT7           CAA    C    CH3       0.000     -7.864    0.099   -3.044
 DT7           HAAB   H    H         0.000     -8.224    0.439   -2.108
 DT7           HAAA   H    H         0.000     -7.225    0.833   -3.464
 DT7           HAA    H    H         0.000     -8.681   -0.071   -3.696
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
 DT7      OAF    n/a    SAS    START
 DT7      SAS    OAF    NAR    .
 DT7      OAE    SAS    .      .
 DT7      NAD    SAS    HNAD   .
 DT7      HNAA   NAD    .      .
 DT7      HNAD   NAD    .      .
 DT7      NAR    SAS    CAQ    .
 DT7      CAJ    NAR    HAJ    .
 DT7      HAJA   CAJ    .      .
 DT7      HAJ    CAJ    .      .
 DT7      CAQ    NAR    CAP    .
 DT7      HAQ    CAQ    .      .
 DT7      HAQA   CAQ    .      .
 DT7      CAP    CAQ    CAH    .
 DT7      CAM    CAP    CAI    .
 DT7      CAI    CAM    HAI    .
 DT7      HAIA   CAI    .      .
 DT7      HAI    CAI    .      .
 DT7      CAH    CAP    CAO    .
 DT7      HAH    CAH    .      .
 DT7      CAO    CAH    CAN    .
 DT7      OAL    CAO    CAB    .
 DT7      CAB    OAL    HAB    .
 DT7      HABB   CAB    .      .
 DT7      HABA   CAB    .      .
 DT7      HAB    CAB    .      .
 DT7      CAN    CAO    OAK    .
 DT7      CAG    CAN    HAG    .
 DT7      HAG    CAG    .      .
 DT7      OAK    CAN    CAA    .
 DT7      CAA    OAK    HAA    .
 DT7      HAAB   CAA    .      .
 DT7      HAAA   CAA    .      .
 DT7      HAA    CAA    .      END
 DT7      CAG    CAM    .    ADD
 DT7      CAI    CAJ    .    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
 DT7      CAA    OAK       single      1.426    0.020
 DT7      CAB    OAL       single      1.426    0.020
 DT7      NAD    SAS       single      1.600    0.020
 DT7      OAE    SAS       double      1.436    0.020
 DT7      SAS    OAF       double      1.436    0.020
 DT7      CAG    CAM       double      1.390    0.020
 DT7      CAG    CAN       single      1.390    0.020
 DT7      CAO    CAH       single      1.390    0.020
 DT7      CAH    CAP       double      1.390    0.020
 DT7      CAI    CAJ       single      1.524    0.020
 DT7      CAI    CAM       single      1.511    0.020
 DT7      CAJ    NAR       single      1.455    0.020
 DT7      OAK    CAN       single      1.370    0.020
 DT7      OAL    CAO       single      1.370    0.020
 DT7      CAM    CAP       single      1.487    0.020
 DT7      CAN    CAO       double      1.487    0.020
 DT7      CAP    CAQ       single      1.511    0.020
 DT7      CAQ    NAR       single      1.455    0.020
 DT7      NAR    SAS       single      1.520    0.020
 DT7      HAA    CAA       single      1.059    0.020
 DT7      HAAA   CAA       single      1.059    0.020
 DT7      HAAB   CAA       single      1.059    0.020
 DT7      HAB    CAB       single      1.059    0.020
 DT7      HABA   CAB       single      1.059    0.020
 DT7      HABB   CAB       single      1.059    0.020
 DT7      HNAD   NAD       single      1.010    0.020
 DT7      HNAA   NAD       single      1.010    0.020
 DT7      HAG    CAG       single      1.083    0.020
 DT7      HAH    CAH       single      1.083    0.020
 DT7      HAI    CAI       single      1.092    0.020
 DT7      HAIA   CAI       single      1.092    0.020
 DT7      HAJ    CAJ       single      1.092    0.020
 DT7      HAJA   CAJ       single      1.092    0.020
 DT7      HAQ    CAQ       single      1.092    0.020
 DT7      HAQA   CAQ       single      1.092    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
 DT7      OAF    SAS    OAE     109.500    3.000
 DT7      OAF    SAS    NAD     109.500    3.000
 DT7      OAF    SAS    NAR     109.500    3.000
 DT7      OAE    SAS    NAD     109.500    3.000
 DT7      OAE    SAS    NAR     109.500    3.000
 DT7      NAD    SAS    NAR     109.500    3.000
 DT7      SAS    NAD    HNAA    120.000    3.000
 DT7      SAS    NAD    HNAD    120.000    3.000
 DT7      HNAA   NAD    HNAD    120.000    3.000
 DT7      SAS    NAR    CAJ     120.000    3.000
 DT7      SAS    NAR    CAQ     120.000    3.000
 DT7      CAJ    NAR    CAQ     120.000    3.000
 DT7      NAR    CAJ    HAJA    109.470    3.000
 DT7      NAR    CAJ    HAJ     109.470    3.000
 DT7      NAR    CAJ    CAI     105.000    3.000
 DT7      HAJA   CAJ    HAJ     107.900    3.000
 DT7      HAJA   CAJ    CAI     109.470    3.000
 DT7      HAJ    CAJ    CAI     109.470    3.000
 DT7      NAR    CAQ    HAQ     109.470    3.000
 DT7      NAR    CAQ    HAQA    109.470    3.000
 DT7      NAR    CAQ    CAP     109.470    3.000
 DT7      HAQ    CAQ    HAQA    107.900    3.000
 DT7      HAQ    CAQ    CAP     109.470    3.000
 DT7      HAQA   CAQ    CAP     109.470    3.000
 DT7      CAQ    CAP    CAM     120.000    3.000
 DT7      CAQ    CAP    CAH     120.000    3.000
 DT7      CAM    CAP    CAH     120.000    3.000
 DT7      CAP    CAM    CAI     120.000    3.000
 DT7      CAP    CAM    CAG     120.000    3.000
 DT7      CAI    CAM    CAG     120.000    3.000
 DT7      CAM    CAI    HAIA    109.470    3.000
 DT7      CAM    CAI    HAI     109.470    3.000
 DT7      CAM    CAI    CAJ     109.470    3.000
 DT7      HAIA   CAI    HAI     107.900    3.000
 DT7      HAIA   CAI    CAJ     109.470    3.000
 DT7      HAI    CAI    CAJ     109.470    3.000
 DT7      CAP    CAH    HAH     120.000    3.000
 DT7      CAP    CAH    CAO     120.000    3.000
 DT7      HAH    CAH    CAO     120.000    3.000
 DT7      CAH    CAO    OAL     120.000    3.000
 DT7      CAH    CAO    CAN     120.000    3.000
 DT7      OAL    CAO    CAN     120.000    3.000
 DT7      CAO    OAL    CAB     120.000    3.000
 DT7      OAL    CAB    HABB    109.470    3.000
 DT7      OAL    CAB    HABA    109.470    3.000
 DT7      OAL    CAB    HAB     109.470    3.000
 DT7      HABB   CAB    HABA    109.470    3.000
 DT7      HABB   CAB    HAB     109.470    3.000
 DT7      HABA   CAB    HAB     109.470    3.000
 DT7      CAO    CAN    CAG     120.000    3.000
 DT7      CAO    CAN    OAK     120.000    3.000
 DT7      CAG    CAN    OAK     120.000    3.000
 DT7      CAN    CAG    HAG     120.000    3.000
 DT7      CAN    CAG    CAM     120.000    3.000
 DT7      HAG    CAG    CAM     120.000    3.000
 DT7      CAN    OAK    CAA     120.000    3.000
 DT7      OAK    CAA    HAAB    109.470    3.000
 DT7      OAK    CAA    HAAA    109.470    3.000
 DT7      OAK    CAA    HAA     109.470    3.000
 DT7      HAAB   CAA    HAAA    109.470    3.000
 DT7      HAAB   CAA    HAA     109.470    3.000
 DT7      HAAA   CAA    HAA     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
 DT7      var_1    OAF    SAS    NAD    HNAD     126.527   20.000   1
 DT7      var_2    OAF    SAS    NAR    CAQ       23.552   20.000   1
 DT7      var_3    SAS    NAR    CAJ    CAI      120.000   20.000   1
 DT7      var_4    SAS    NAR    CAQ    CAP     -150.000   20.000   1
 DT7      var_5    NAR    CAQ    CAP    CAH      180.000   20.000   2
 DT7      CONST_1  CAQ    CAP    CAM    CAI        0.000    0.000   0
 DT7      var_6    CAP    CAM    CAI    CAJ      -30.000   20.000   2
 DT7      var_7    CAM    CAI    CAJ    NAR       60.000   20.000   3
 DT7      CONST_2  CAQ    CAP    CAH    CAO      180.000    0.000   0
 DT7      CONST_3  CAP    CAH    CAO    CAN        0.000    0.000   0
 DT7      var_8    CAH    CAO    OAL    CAB        0.026   20.000   1
 DT7      var_9    CAO    OAL    CAB    HAB       59.998   20.000   1
 DT7      CONST_4  CAH    CAO    CAN    OAK      180.000    0.000   0
 DT7      CONST_5  CAO    CAN    CAG    CAM        0.000    0.000   0
 DT7      CONST_6  CAN    CAG    CAM    CAP        0.000    0.000   0
 DT7      var_10   CAO    CAN    OAK    CAA     -179.976   20.000   1
 DT7      var_11   CAN    OAK    CAA    HAA      179.971   20.000   1
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
 DT7      chir_01  SAS    NAD    OAE    OAF       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
 DT7      plan-1    NAD       0.020
 DT7      plan-1    SAS       0.020
 DT7      plan-1    HNAD      0.020
 DT7      plan-1    HNAA      0.020
 DT7      plan-2    CAG       0.020
 DT7      plan-2    CAM       0.020
 DT7      plan-2    CAN       0.020
 DT7      plan-2    HAG       0.020
 DT7      plan-2    CAH       0.020
 DT7      plan-2    CAO       0.020
 DT7      plan-2    CAP       0.020
 DT7      plan-2    HAH       0.020
 DT7      plan-2    CAI       0.020
 DT7      plan-2    OAK       0.020
 DT7      plan-2    OAL       0.020
 DT7      plan-2    CAQ       0.020
 DT7      plan-3    NAR       0.020
 DT7      plan-3    CAJ       0.020
 DT7      plan-3    CAQ       0.020
 DT7      plan-3    SAS       0.020
# ------------------------------------------------------
