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
G9G      G9G '2-(4-methylpiperazin-1-yl)benzo[c][1' non-polymer        40  22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_G9G
#
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
 G9G           OAB    O    O         0.000      0.000    0.000    0.000
 G9G           CAP    C    CR6       0.000     -1.214    0.077    0.041
 G9G           CAR    C    CR66      0.000     -2.024   -1.149    0.112
 G9G           CAF    C    CR16      0.000     -1.432   -2.410    0.133
 G9G           HAF    H    H         0.000     -0.354   -2.506    0.098
 G9G           CAC    C    CR16      0.000     -2.226   -3.536    0.200
 G9G           HAC    H    H         0.000     -1.767   -4.517    0.217
 G9G           CAS    C    CR66      0.000     -3.428   -1.037    0.159
 G9G           CAG    C    CR16      0.000     -4.212   -2.184    0.226
 G9G           HAG    H    H         0.000     -5.292   -2.104    0.262
 G9G           CAD    C    CR16      0.000     -3.608   -3.424    0.246
 G9G           HAD    H    H         0.000     -4.218   -4.318    0.297
 G9G           CAT    C    CR66      0.000     -4.029    0.313    0.147
 G9G           N14    N    NRD6      0.000     -5.348    0.463    0.195
 G9G           CAQ    C    CR66      0.000     -3.186    1.429    0.073
 G9G           N13    N    NR16      0.000     -1.809    1.283    0.022
 G9G           HN13   H    H         0.000     -1.215    2.135   -0.033
 G9G           CAH    C    CR16      0.000     -3.754    2.703    0.050
 G9G           HAH    H    H         0.000     -3.130    3.587   -0.007
 G9G           CAE    C    CR16      0.000     -5.129    2.814    0.101
 G9G           HAE    H    H         0.000     -5.599    3.790    0.085
 G9G           CAO    C    CR6       0.000     -5.909    1.659    0.174
 G9G           N12    N    NT        0.000     -7.294    1.768    0.225
 G9G           CAK    C    CH2       0.000     -7.925    0.443    0.298
 G9G           HAK    H    H         0.000     -7.538   -0.098    1.164
 G9G           HAKA   H    H         0.000     -7.699   -0.118   -0.611
 G9G           CAI    C    CH2       0.000     -9.441    0.609    0.433
 G9G           HAIA   H    H         0.000     -9.667    1.146    1.357
 G9G           HAI    H    H         0.000     -9.914   -0.374    0.460
 G9G           CAL    C    CH2       0.000     -7.805    2.530   -0.923
 G9G           HAL    H    H         0.000     -7.578    1.994   -1.846
 G9G           HALA   H    H         0.000     -7.332    3.514   -0.947
 G9G           CAJ    C    CH2       0.000     -9.321    2.695   -0.787
 G9G           HAJ    H    H         0.000     -9.707    3.237   -1.653
 G9G           HAJA   H    H         0.000     -9.546    3.257    0.122
 G9G           N11    N    NT        0.000     -9.952    1.370   -0.715
 G9G           CAA    C    CH3       0.000     -9.759    0.627   -1.967
 G9G           HAAB   H    H         0.000    -10.135    1.197   -2.777
 G9G           HAAA   H    H         0.000     -8.727    0.444   -2.113
 G9G           HAA    H    H         0.000    -10.278   -0.295   -1.913
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
 G9G      OAB    n/a    CAP    START
 G9G      CAP    OAB    CAR    .
 G9G      CAR    CAP    CAS    .
 G9G      CAF    CAR    CAC    .
 G9G      HAF    CAF    .      .
 G9G      CAC    CAF    HAC    .
 G9G      HAC    CAC    .      .
 G9G      CAS    CAR    CAT    .
 G9G      CAG    CAS    CAD    .
 G9G      HAG    CAG    .      .
 G9G      CAD    CAG    HAD    .
 G9G      HAD    CAD    .      .
 G9G      CAT    CAS    CAQ    .
 G9G      N14    CAT    .      .
 G9G      CAQ    CAT    CAH    .
 G9G      N13    CAQ    HN13   .
 G9G      HN13   N13    .      .
 G9G      CAH    CAQ    CAE    .
 G9G      HAH    CAH    .      .
 G9G      CAE    CAH    CAO    .
 G9G      HAE    CAE    .      .
 G9G      CAO    CAE    N12    .
 G9G      N12    CAO    CAL    .
 G9G      CAK    N12    CAI    .
 G9G      HAK    CAK    .      .
 G9G      HAKA   CAK    .      .
 G9G      CAI    CAK    HAI    .
 G9G      HAIA   CAI    .      .
 G9G      HAI    CAI    .      .
 G9G      CAL    N12    CAJ    .
 G9G      HAL    CAL    .      .
 G9G      HALA   CAL    .      .
 G9G      CAJ    CAL    N11    .
 G9G      HAJ    CAJ    .      .
 G9G      HAJA   CAJ    .      .
 G9G      N11    CAJ    CAA    .
 G9G      CAA    N11    HAA    .
 G9G      HAAB   CAA    .      .
 G9G      HAAA   CAA    .      .
 G9G      HAA    CAA    .      END
 G9G      N11    CAI    .    ADD
 G9G      N13    CAP    .    ADD
 G9G      N14    CAO    .    ADD
 G9G      CAC    CAD    .    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
 G9G      CAA    N11       single      1.469    0.020
 G9G      N11    CAI       single      1.469    0.020
 G9G      N11    CAJ       single      1.469    0.020
 G9G      CAL    N12       single      1.469    0.020
 G9G      CAK    N12       single      1.469    0.020
 G9G      N12    CAO       single      1.405    0.020
 G9G      N13    CAQ       single      1.337    0.020
 G9G      N13    CAP       single      1.337    0.020
 G9G      HN13   N13       single      1.040    0.020
 G9G      N14    CAO       double      1.350    0.020
 G9G      N14    CAT       single      1.350    0.020
 G9G      HAA    CAA       single      1.059    0.020
 G9G      HAAA   CAA       single      1.059    0.020
 G9G      HAAB   CAA       single      1.059    0.020
 G9G      CAP    OAB       double      1.250    0.020
 G9G      CAC    CAD       double      1.390    0.020
 G9G      CAC    CAF       single      1.390    0.020
 G9G      HAC    CAC       single      1.083    0.020
 G9G      CAD    CAG       single      1.390    0.020
 G9G      HAD    CAD       single      1.083    0.020
 G9G      CAO    CAE       single      1.390    0.020
 G9G      CAE    CAH       double      1.390    0.020
 G9G      HAE    CAE       single      1.083    0.020
 G9G      CAF    CAR       double      1.390    0.020
 G9G      HAF    CAF       single      1.083    0.020
 G9G      CAG    CAS       double      1.390    0.020
 G9G      HAG    CAG       single      1.083    0.020
 G9G      CAH    CAQ       single      1.390    0.020
 G9G      HAH    CAH       single      1.083    0.020
 G9G      CAI    CAK       single      1.524    0.020
 G9G      HAI    CAI       single      1.092    0.020
 G9G      HAIA   CAI       single      1.092    0.020
 G9G      CAJ    CAL       single      1.524    0.020
 G9G      HAJ    CAJ       single      1.092    0.020
 G9G      HAJA   CAJ       single      1.092    0.020
 G9G      HAK    CAK       single      1.092    0.020
 G9G      HAKA   CAK       single      1.092    0.020
 G9G      HAL    CAL       single      1.092    0.020
 G9G      HALA   CAL       single      1.092    0.020
 G9G      CAR    CAP       single      1.490    0.020
 G9G      CAQ    CAT       double      1.490    0.020
 G9G      CAS    CAR       single      1.490    0.020
 G9G      CAT    CAS       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
 G9G      OAB    CAP    CAR     120.000    3.000
 G9G      OAB    CAP    N13     120.000    3.000
 G9G      CAR    CAP    N13     120.000    3.000
 G9G      CAP    CAR    CAF     120.000    3.000
 G9G      CAP    CAR    CAS     120.000    3.000
 G9G      CAF    CAR    CAS     120.000    3.000
 G9G      CAR    CAF    HAF     120.000    3.000
 G9G      CAR    CAF    CAC     120.000    3.000
 G9G      HAF    CAF    CAC     120.000    3.000
 G9G      CAF    CAC    HAC     120.000    3.000
 G9G      CAF    CAC    CAD     120.000    3.000
 G9G      HAC    CAC    CAD     120.000    3.000
 G9G      CAR    CAS    CAG     120.000    3.000
 G9G      CAR    CAS    CAT     120.000    3.000
 G9G      CAG    CAS    CAT     120.000    3.000
 G9G      CAS    CAG    HAG     120.000    3.000
 G9G      CAS    CAG    CAD     120.000    3.000
 G9G      HAG    CAG    CAD     120.000    3.000
 G9G      CAG    CAD    HAD     120.000    3.000
 G9G      CAG    CAD    CAC     120.000    3.000
 G9G      HAD    CAD    CAC     120.000    3.000
 G9G      CAS    CAT    N14     120.000    3.000
 G9G      CAS    CAT    CAQ     120.000    3.000
 G9G      N14    CAT    CAQ     120.000    3.000
 G9G      CAT    N14    CAO     120.000    3.000
 G9G      CAT    CAQ    N13     120.000    3.000
 G9G      CAT    CAQ    CAH     120.000    3.000
 G9G      N13    CAQ    CAH     120.000    3.000
 G9G      CAQ    N13    HN13    120.000    3.000
 G9G      CAQ    N13    CAP     120.000    3.000
 G9G      HN13   N13    CAP     120.000    3.000
 G9G      CAQ    CAH    HAH     120.000    3.000
 G9G      CAQ    CAH    CAE     120.000    3.000
 G9G      HAH    CAH    CAE     120.000    3.000
 G9G      CAH    CAE    HAE     120.000    3.000
 G9G      CAH    CAE    CAO     120.000    3.000
 G9G      HAE    CAE    CAO     120.000    3.000
 G9G      CAE    CAO    N12     120.000    3.000
 G9G      CAE    CAO    N14     120.000    3.000
 G9G      N12    CAO    N14     120.000    3.000
 G9G      CAO    N12    CAK     109.500    3.000
 G9G      CAO    N12    CAL     109.500    3.000
 G9G      CAK    N12    CAL     109.470    3.000
 G9G      N12    CAK    HAK     109.470    3.000
 G9G      N12    CAK    HAKA    109.470    3.000
 G9G      N12    CAK    CAI     109.470    3.000
 G9G      HAK    CAK    HAKA    107.900    3.000
 G9G      HAK    CAK    CAI     109.470    3.000
 G9G      HAKA   CAK    CAI     109.470    3.000
 G9G      CAK    CAI    HAIA    109.470    3.000
 G9G      CAK    CAI    HAI     109.470    3.000
 G9G      CAK    CAI    N11     109.470    3.000
 G9G      HAIA   CAI    HAI     107.900    3.000
 G9G      HAIA   CAI    N11     109.470    3.000
 G9G      HAI    CAI    N11     109.470    3.000
 G9G      N12    CAL    HAL     109.470    3.000
 G9G      N12    CAL    HALA    109.470    3.000
 G9G      N12    CAL    CAJ     109.470    3.000
 G9G      HAL    CAL    HALA    107.900    3.000
 G9G      HAL    CAL    CAJ     109.470    3.000
 G9G      HALA   CAL    CAJ     109.470    3.000
 G9G      CAL    CAJ    HAJ     109.470    3.000
 G9G      CAL    CAJ    HAJA    109.470    3.000
 G9G      CAL    CAJ    N11     109.470    3.000
 G9G      HAJ    CAJ    HAJA    107.900    3.000
 G9G      HAJ    CAJ    N11     109.470    3.000
 G9G      HAJA   CAJ    N11     109.470    3.000
 G9G      CAJ    N11    CAA     109.470    3.000
 G9G      CAJ    N11    CAI     109.470    3.000
 G9G      CAA    N11    CAI     109.470    3.000
 G9G      N11    CAA    HAAB    109.470    3.000
 G9G      N11    CAA    HAAA    109.470    3.000
 G9G      N11    CAA    HAA     109.470    3.000
 G9G      HAAB   CAA    HAAA    109.470    3.000
 G9G      HAAB   CAA    HAA     109.470    3.000
 G9G      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
 G9G      CONST_1  OAB    CAP    CAR    CAS      180.000    0.000   0
 G9G      CONST_2  CAP    CAR    CAF    CAC      180.000    0.000   0
 G9G      CONST_3  CAR    CAF    CAC    CAD        0.000    0.000   0
 G9G      CONST_4  CAF    CAC    CAD    CAG        0.000    0.000   0
 G9G      CONST_5  CAP    CAR    CAS    CAT        0.000    0.000   0
 G9G      CONST_6  CAR    CAS    CAG    CAD        0.000    0.000   0
 G9G      CONST_7  CAS    CAG    CAD    CAC        0.000    0.000   0
 G9G      CONST_8  CAR    CAS    CAT    CAQ        0.000    0.000   0
 G9G      CONST_9  CAS    CAT    N14    CAO      180.000    0.000   0
 G9G      CONST_10 CAT    N14    CAO    CAE        0.000    0.000   0
 G9G      CONST_11 CAS    CAT    CAQ    CAH      180.000    0.000   0
 G9G      CONST_12 CAT    CAQ    N13    CAP        0.000    0.000   0
 G9G      CONST_13 CAQ    N13    CAP    OAB      180.000    0.000   0
 G9G      CONST_14 CAT    CAQ    CAH    CAE        0.000    0.000   0
 G9G      CONST_15 CAQ    CAH    CAE    CAO        0.000    0.000   0
 G9G      CONST_16 CAH    CAE    CAO    N12      180.000    0.000   0
 G9G      var_1    CAE    CAO    N12    CAL       56.120   20.000   1
 G9G      var_2    CAO    N12    CAK    CAI      180.000   20.000   1
 G9G      var_3    N12    CAK    CAI    N11       60.000   20.000   3
 G9G      var_4    CAO    N12    CAL    CAJ      180.000   20.000   1
 G9G      var_5    N12    CAL    CAJ    N11      -60.000   20.000   3
 G9G      var_6    CAL    CAJ    N11    CAA      -60.000   20.000   1
 G9G      var_7    CAJ    N11    CAI    CAK      -60.000   20.000   1
 G9G      var_8    CAJ    N11    CAA    HAA     -176.209   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
 G9G      chir_01  N11    CAA    CAI    CAJ       negativ
 G9G      chir_02  N12    CAK    CAL    CAO       positiv
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
 G9G      plan-1    N13       0.020
 G9G      plan-1    CAP       0.020
 G9G      plan-1    CAQ       0.020
 G9G      plan-1    HN13      0.020
 G9G      plan-1    OAB       0.020
 G9G      plan-1    CAR       0.020
 G9G      plan-1    CAH       0.020
 G9G      plan-1    CAT       0.020
 G9G      plan-1    CAF       0.020
 G9G      plan-1    CAS       0.020
 G9G      plan-1    CAG       0.020
 G9G      plan-1    N14       0.020
 G9G      plan-1    CAE       0.020
 G9G      plan-1    CAO       0.020
 G9G      plan-1    CAC       0.020
 G9G      plan-1    CAD       0.020
 G9G      plan-1    HAE       0.020
 G9G      plan-1    HAH       0.020
 G9G      plan-1    N12       0.020
 G9G      plan-1    HAC       0.020
 G9G      plan-1    HAD       0.020
 G9G      plan-1    HAF       0.020
 G9G      plan-1    HAG       0.020
# ------------------------------------------------------
