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
G9H      G9H '2-[(dimethylamino)methyl]-5,6-dihydr' non-polymer        34  18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_G9H
#
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
 G9H           OAC    O    O         0.000      0.000    0.000    0.000
 G9H           CAL    C    C         0.000     -1.132   -0.412   -0.168
 G9H           N14    N    NH1       0.000     -1.306   -1.746   -0.234
 G9H           HN14   H    H         0.000     -0.508   -2.350   -0.095
 G9H           CAG    C    CH2       0.000     -2.594   -2.342   -0.498
 G9H           HAG    H    H         0.000     -2.434   -3.412   -0.651
 G9H           HAGA   H    H         0.000     -2.977   -1.898   -1.419
 G9H           CAH    C    CH2       0.000     -3.590   -2.135    0.615
 G9H           HAHA   H    H         0.000     -3.073   -2.312    1.561
 G9H           HAH    H    H         0.000     -4.385   -2.873    0.492
 G9H           CAM    C    CR6       0.000     -2.204    0.582   -0.282
 G9H           CAE    C    CR16      0.000     -1.919    1.835   -0.834
 G9H           HAE    H    H         0.000     -0.934    2.032   -1.239
 G9H           CAP    C    CR56      0.000     -3.501    0.327    0.179
 G9H           CAO    C    CR56      0.000     -4.462    1.350    0.187
 G9H           CAF    C    CR16      0.000     -4.140    2.602   -0.344
 G9H           HAF    H    H         0.000     -4.877    3.396   -0.345
 G9H           CAD    C    CR16      0.000     -2.884    2.823   -0.868
 G9H           HAD    H    H         0.000     -2.651    3.784   -1.310
 G9H           N12    N    NRD5      0.000     -5.579    0.839    0.768
 G9H           N13    N    NR5       0.000     -4.158   -0.808    0.617
 G9H           CAN    C    CR5       0.000     -5.398   -0.424    1.024
 G9H           CAI    C    CH2       0.000     -6.413   -1.328    1.673
 G9H           HAI    H    H         0.000     -7.040   -0.744    2.350
 G9H           HAIA   H    H         0.000     -5.896   -2.106    2.239
 G9H           N11    N    NT        0.000     -7.251   -1.947    0.638
 G9H           CAB    C    CH3       0.000     -8.396   -2.645    1.236
 G9H           HABB   H    H         0.000     -8.985   -1.955    1.780
 G9H           HABA   H    H         0.000     -8.982   -3.082    0.469
 G9H           HAB    H    H         0.000     -8.047   -3.403    1.888
 G9H           CAA    C    CH3       0.000     -6.462   -2.856   -0.205
 G9H           HAAB   H    H         0.000     -5.644   -2.329   -0.623
 G9H           HAAA   H    H         0.000     -6.101   -3.659    0.383
 G9H           HAA    H    H         0.000     -7.073   -3.235   -0.983
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
 G9H      OAC    n/a    CAL    START
 G9H      CAL    OAC    CAM    .
 G9H      N14    CAL    CAG    .
 G9H      HN14   N14    .      .
 G9H      CAG    N14    CAH    .
 G9H      HAG    CAG    .      .
 G9H      HAGA   CAG    .      .
 G9H      CAH    CAG    HAH    .
 G9H      HAHA   CAH    .      .
 G9H      HAH    CAH    .      .
 G9H      CAM    CAL    CAP    .
 G9H      CAE    CAM    HAE    .
 G9H      HAE    CAE    .      .
 G9H      CAP    CAM    N13    .
 G9H      CAO    CAP    N12    .
 G9H      CAF    CAO    CAD    .
 G9H      HAF    CAF    .      .
 G9H      CAD    CAF    HAD    .
 G9H      HAD    CAD    .      .
 G9H      N12    CAO    .      .
 G9H      N13    CAP    CAN    .
 G9H      CAN    N13    CAI    .
 G9H      CAI    CAN    N11    .
 G9H      HAI    CAI    .      .
 G9H      HAIA   CAI    .      .
 G9H      N11    CAI    CAA    .
 G9H      CAB    N11    HAB    .
 G9H      HABB   CAB    .      .
 G9H      HABA   CAB    .      .
 G9H      HAB    CAB    .      .
 G9H      CAA    N11    HAA    .
 G9H      HAAB   CAA    .      .
 G9H      HAAA   CAA    .      .
 G9H      HAA    CAA    .      END
 G9H      N12    CAN    .    ADD
 G9H      N13    CAH    .    ADD
 G9H      CAD    CAE    .    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
 G9H      N11    CAI       single      1.469    0.020
 G9H      CAA    N11       single      1.469    0.020
 G9H      CAB    N11       single      1.469    0.020
 G9H      N12    CAO       single      1.350    0.020
 G9H      N12    CAN       double      1.350    0.020
 G9H      N13    CAP       single      1.337    0.020
 G9H      N13    CAH       single      1.462    0.020
 G9H      CAN    N13       single      1.337    0.020
 G9H      N14    CAL       single      1.330    0.020
 G9H      CAG    N14       single      1.450    0.020
 G9H      HN14   N14       single      1.010    0.020
 G9H      HAA    CAA       single      1.059    0.020
 G9H      HAAA   CAA       single      1.059    0.020
 G9H      HAAB   CAA       single      1.059    0.020
 G9H      HAB    CAB       single      1.059    0.020
 G9H      HABA   CAB       single      1.059    0.020
 G9H      HABB   CAB       single      1.059    0.020
 G9H      CAL    OAC       double      1.220    0.020
 G9H      CAD    CAE       double      1.390    0.020
 G9H      CAD    CAF       single      1.390    0.020
 G9H      HAD    CAD       single      1.083    0.020
 G9H      CAE    CAM       single      1.390    0.020
 G9H      HAE    CAE       single      1.083    0.020
 G9H      CAF    CAO       double      1.390    0.020
 G9H      HAF    CAF       single      1.083    0.020
 G9H      CAH    CAG       single      1.524    0.020
 G9H      HAG    CAG       single      1.092    0.020
 G9H      HAGA   CAG       single      1.092    0.020
 G9H      HAH    CAH       single      1.092    0.020
 G9H      HAHA   CAH       single      1.092    0.020
 G9H      CAI    CAN       single      1.510    0.020
 G9H      HAI    CAI       single      1.092    0.020
 G9H      HAIA   CAI       single      1.092    0.020
 G9H      CAM    CAL       single      1.500    0.020
 G9H      CAP    CAM       double      1.490    0.020
 G9H      CAO    CAP       single      1.490    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
 G9H      OAC    CAL    N14     123.000    3.000
 G9H      OAC    CAL    CAM     120.500    3.000
 G9H      N14    CAL    CAM     120.000    3.000
 G9H      CAL    N14    HN14    120.000    3.000
 G9H      CAL    N14    CAG     121.500    3.000
 G9H      HN14   N14    CAG     118.500    3.000
 G9H      N14    CAG    HAG     109.470    3.000
 G9H      N14    CAG    HAGA    109.470    3.000
 G9H      N14    CAG    CAH     112.000    3.000
 G9H      HAG    CAG    HAGA    107.900    3.000
 G9H      HAG    CAG    CAH     109.470    3.000
 G9H      HAGA   CAG    CAH     109.470    3.000
 G9H      CAG    CAH    HAHA    109.470    3.000
 G9H      CAG    CAH    HAH     109.470    3.000
 G9H      CAG    CAH    N13     109.500    3.000
 G9H      HAHA   CAH    HAH     107.900    3.000
 G9H      HAHA   CAH    N13     109.500    3.000
 G9H      HAH    CAH    N13     109.500    3.000
 G9H      CAL    CAM    CAE     120.000    3.000
 G9H      CAL    CAM    CAP     120.000    3.000
 G9H      CAE    CAM    CAP     120.000    3.000
 G9H      CAM    CAE    HAE     120.000    3.000
 G9H      CAM    CAE    CAD     120.000    3.000
 G9H      HAE    CAE    CAD     120.000    3.000
 G9H      CAM    CAP    CAO     120.000    3.000
 G9H      CAM    CAP    N13     120.000    3.000
 G9H      CAO    CAP    N13     108.000    3.000
 G9H      CAP    CAO    CAF     120.000    3.000
 G9H      CAP    CAO    N12     108.000    3.000
 G9H      CAF    CAO    N12     132.000    3.000
 G9H      CAO    CAF    HAF     120.000    3.000
 G9H      CAO    CAF    CAD     120.000    3.000
 G9H      HAF    CAF    CAD     120.000    3.000
 G9H      CAF    CAD    HAD     120.000    3.000
 G9H      CAF    CAD    CAE     120.000    3.000
 G9H      HAD    CAD    CAE     120.000    3.000
 G9H      CAO    N12    CAN     108.000    3.000
 G9H      CAP    N13    CAN     108.000    3.000
 G9H      CAP    N13    CAH     126.000    3.000
 G9H      CAN    N13    CAH     126.000    3.000
 G9H      N13    CAN    CAI     126.000    3.000
 G9H      N13    CAN    N12     108.000    3.000
 G9H      CAI    CAN    N12     126.000    3.000
 G9H      CAN    CAI    HAI     109.470    3.000
 G9H      CAN    CAI    HAIA    109.470    3.000
 G9H      CAN    CAI    N11     109.500    3.000
 G9H      HAI    CAI    HAIA    107.900    3.000
 G9H      HAI    CAI    N11     109.470    3.000
 G9H      HAIA   CAI    N11     109.470    3.000
 G9H      CAI    N11    CAB     109.470    3.000
 G9H      CAI    N11    CAA     109.470    3.000
 G9H      CAB    N11    CAA     109.470    3.000
 G9H      N11    CAB    HABB    109.470    3.000
 G9H      N11    CAB    HABA    109.470    3.000
 G9H      N11    CAB    HAB     109.470    3.000
 G9H      HABB   CAB    HABA    109.470    3.000
 G9H      HABB   CAB    HAB     109.470    3.000
 G9H      HABA   CAB    HAB     109.470    3.000
 G9H      N11    CAA    HAAB    109.470    3.000
 G9H      N11    CAA    HAAA    109.470    3.000
 G9H      N11    CAA    HAA     109.470    3.000
 G9H      HAAB   CAA    HAAA    109.470    3.000
 G9H      HAAB   CAA    HAA     109.470    3.000
 G9H      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
 G9H      CONST_1  OAC    CAL    N14    CAG      180.000    0.000   0
 G9H      var_1    CAL    N14    CAG    CAH      -67.319   20.000   3
 G9H      var_2    N14    CAG    CAH    N13       77.534   20.000   3
 G9H      var_3    OAC    CAL    CAM    CAP     -147.435   20.000   1
 G9H      CONST_2  CAL    CAM    CAE    CAD      180.000    0.000   0
 G9H      CONST_3  CAL    CAM    CAP    N13        0.000    0.000   0
 G9H      CONST_4  CAM    CAP    CAO    N12      180.000    0.000   0
 G9H      CONST_5  CAP    CAO    CAF    CAD        0.000    0.000   0
 G9H      CONST_6  CAO    CAF    CAD    CAE        0.000    0.000   0
 G9H      CONST_7  CAF    CAD    CAE    CAM        0.000    0.000   0
 G9H      CONST_8  CAP    CAO    N12    CAN        0.000    0.000   0
 G9H      CONST_9  CAO    N12    CAN    N13        0.000    0.000   0
 G9H      CONST_10 CAM    CAP    N13    CAN      180.000    0.000   0
 G9H      var_4    CAP    N13    CAH    CAG      -30.454   20.000   1
 G9H      CONST_11 CAP    N13    CAN    CAI      180.000    0.000   0
 G9H      var_5    N13    CAN    CAI    N11      -89.966   20.000   2
 G9H      var_6    CAN    CAI    N11    CAA       66.040   20.000   1
 G9H      var_7    CAI    N11    CAB    HAB      -59.975   20.000   1
 G9H      var_8    CAI    N11    CAA    HAA     -176.029   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
 G9H      chir_01  N11    CAA    CAB    CAI       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
 G9H      plan-1    N12       0.020
 G9H      plan-1    CAN       0.020
 G9H      plan-1    CAO       0.020
 G9H      plan-1    N13       0.020
 G9H      plan-1    CAH       0.020
 G9H      plan-1    CAP       0.020
 G9H      plan-1    CAD       0.020
 G9H      plan-1    CAE       0.020
 G9H      plan-1    CAF       0.020
 G9H      plan-1    HAD       0.020
 G9H      plan-1    CAM       0.020
 G9H      plan-1    HAE       0.020
 G9H      plan-1    HAF       0.020
 G9H      plan-1    CAL       0.020
 G9H      plan-1    CAI       0.020
 G9H      plan-2    N14       0.020
 G9H      plan-2    CAG       0.020
 G9H      plan-2    CAL       0.020
 G9H      plan-2    HN14      0.020
 G9H      plan-3    CAL       0.020
 G9H      plan-3    N14       0.020
 G9H      plan-3    OAC       0.020
 G9H      plan-3    CAM       0.020
 G9H      plan-3    HN14      0.020
# ------------------------------------------------------
