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
G9P      G9P '"(11bR)-3-oxo-1,2,3,11b-tetrahydroch' non-polymer        33  22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_G9P
#
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
 G9P           OAD    O    OS        0.000      0.000    0.000    0.000
 G9P           SAV    S    ST        0.000     -1.062    0.779    0.534
 G9P           OAC    O    OS        0.000     -1.389    2.078    0.056
 G9P           OAB    O    OH1       0.000     -0.780    0.927    2.022
 G9P           HOAB   H    H         0.000     -0.018    1.429    2.288
 G9P           CAO    C    CR6       0.000     -2.523   -0.192    0.371
 G9P           CAH    C    CR16      0.000     -2.430   -1.570    0.281
 G9P           HAH    H    H         0.000     -1.459   -2.049    0.311
 G9P           CAJ    C    CR16      0.000     -3.760    0.423    0.335
 G9P           HAJ    H    H         0.000     -3.831    1.502    0.406
 G9P           CAS    C    CR6       0.000     -4.906   -0.338    0.209
 G9P           CAP    C    CR6       0.000     -4.816   -1.720    0.115
 G9P           CAI    C    CR16      0.000     -3.575   -2.338    0.153
 G9P           HAI    H    H         0.000     -3.501   -3.416    0.083
 G9P           CAU    C    CH1       0.000     -6.259    0.332    0.175
 G9P           HAU    H    H         0.000     -6.624    0.490    1.199
 G9P           CAK    C    CH2       0.000     -6.135    1.676   -0.548
 G9P           HAKA   H    H         0.000     -5.626    1.517   -1.501
 G9P           HAK    H    H         0.000     -5.545    2.355    0.070
 G9P           CAT    C    CR6       0.000     -7.213   -0.553   -0.579
 G9P           CAQ    C    CR6       0.000     -7.005   -1.918   -0.643
 G9P           OAM    O    O2        0.000     -5.944   -2.469    0.006
 G9P           CAF    C    CR16      0.000     -7.882   -2.715   -1.367
 G9P           HAF    H    H         0.000     -7.719   -3.784   -1.422
 G9P           CAR    C    CR6       0.000     -8.308    0.018   -1.227
 G9P           CAG    C    CR16      0.000     -9.184   -0.785   -1.952
 G9P           HAG    H    H         0.000    -10.032   -0.345   -2.461
 G9P           CAE    C    CR16      0.000     -8.963   -2.148   -2.018
 G9P           HAE    H    H         0.000     -9.640   -2.777   -2.582
 G9P           CAN    C    C         0.000     -8.509    1.481   -1.119
 G9P           OAA    O    O         0.000     -9.601    1.973   -1.324
 G9P           N11    N    NH1       0.000     -7.455    2.256   -0.789
 G9P           HN11   H    H         0.000     -7.580    3.255   -0.707
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
 G9P      OAD    n/a    SAV    START
 G9P      SAV    OAD    CAO    .
 G9P      OAC    SAV    .      .
 G9P      OAB    SAV    HOAB   .
 G9P      HOAB   OAB    .      .
 G9P      CAO    SAV    CAJ    .
 G9P      CAH    CAO    HAH    .
 G9P      HAH    CAH    .      .
 G9P      CAJ    CAO    CAS    .
 G9P      HAJ    CAJ    .      .
 G9P      CAS    CAJ    CAU    .
 G9P      CAP    CAS    CAI    .
 G9P      CAI    CAP    HAI    .
 G9P      HAI    CAI    .      .
 G9P      CAU    CAS    CAT    .
 G9P      HAU    CAU    .      .
 G9P      CAK    CAU    HAK    .
 G9P      HAKA   CAK    .      .
 G9P      HAK    CAK    .      .
 G9P      CAT    CAU    CAR    .
 G9P      CAQ    CAT    CAF    .
 G9P      OAM    CAQ    .      .
 G9P      CAF    CAQ    HAF    .
 G9P      HAF    CAF    .      .
 G9P      CAR    CAT    CAN    .
 G9P      CAG    CAR    CAE    .
 G9P      HAG    CAG    .      .
 G9P      CAE    CAG    HAE    .
 G9P      HAE    CAE    .      .
 G9P      CAN    CAR    N11    .
 G9P      OAA    CAN    .      .
 G9P      N11    CAN    HN11   .
 G9P      HN11   N11    .      END
 G9P      N11    CAK    .    ADD
 G9P      CAE    CAF    .    ADD
 G9P      CAH    CAI    .    ADD
 G9P      OAM    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
 G9P      N11    CAN       single      1.330    0.020
 G9P      N11    CAK       single      1.450    0.020
 G9P      HN11   N11       single      1.010    0.020
 G9P      OAA    CAN       double      1.220    0.020
 G9P      OAB    SAV       single      1.635    0.020
 G9P      HOAB   OAB       single      0.967    0.020
 G9P      OAC    SAV       double      1.436    0.020
 G9P      SAV    OAD       double      1.436    0.020
 G9P      CAE    CAG       double      1.390    0.020
 G9P      CAE    CAF       single      1.390    0.020
 G9P      HAE    CAE       single      1.083    0.020
 G9P      CAF    CAQ       double      1.390    0.020
 G9P      HAF    CAF       single      1.083    0.020
 G9P      CAG    CAR       single      1.390    0.020
 G9P      HAG    CAG       single      1.083    0.020
 G9P      CAH    CAI       double      1.390    0.020
 G9P      CAH    CAO       single      1.390    0.020
 G9P      HAH    CAH       single      1.083    0.020
 G9P      CAI    CAP       single      1.390    0.020
 G9P      HAI    CAI       single      1.083    0.020
 G9P      CAS    CAJ       single      1.390    0.020
 G9P      CAJ    CAO       double      1.390    0.020
 G9P      HAJ    CAJ       single      1.083    0.020
 G9P      CAK    CAU       single      1.524    0.020
 G9P      HAK    CAK       single      1.092    0.020
 G9P      HAKA   CAK       single      1.092    0.020
 G9P      OAM    CAQ       single      1.370    0.020
 G9P      OAM    CAP       single      1.370    0.020
 G9P      CAN    CAR       single      1.500    0.020
 G9P      CAO    SAV       single      1.595    0.020
 G9P      CAP    CAS       double      1.487    0.020
 G9P      CAQ    CAT       single      1.487    0.020
 G9P      CAR    CAT       double      1.487    0.020
 G9P      CAU    CAS       single      1.480    0.020
 G9P      CAT    CAU       single      1.480    0.020
 G9P      HAU    CAU       single      1.099    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
 G9P      OAD    SAV    OAC     109.500    3.000
 G9P      OAD    SAV    OAB     109.500    3.000
 G9P      OAD    SAV    CAO     109.500    3.000
 G9P      OAC    SAV    OAB     109.500    3.000
 G9P      OAC    SAV    CAO     109.500    3.000
 G9P      OAB    SAV    CAO     109.500    3.000
 G9P      SAV    OAB    HOAB    120.000    3.000
 G9P      SAV    CAO    CAH     120.000    3.000
 G9P      SAV    CAO    CAJ     120.000    3.000
 G9P      CAH    CAO    CAJ     120.000    3.000
 G9P      CAO    CAH    HAH     120.000    3.000
 G9P      CAO    CAH    CAI     120.000    3.000
 G9P      HAH    CAH    CAI     120.000    3.000
 G9P      CAO    CAJ    HAJ     120.000    3.000
 G9P      CAO    CAJ    CAS     120.000    3.000
 G9P      HAJ    CAJ    CAS     120.000    3.000
 G9P      CAJ    CAS    CAP     120.000    3.000
 G9P      CAJ    CAS    CAU     120.000    3.000
 G9P      CAP    CAS    CAU     120.000    3.000
 G9P      CAS    CAP    CAI     120.000    3.000
 G9P      CAS    CAP    OAM     120.000    3.000
 G9P      CAI    CAP    OAM     120.000    3.000
 G9P      CAP    CAI    HAI     120.000    3.000
 G9P      CAP    CAI    CAH     120.000    3.000
 G9P      HAI    CAI    CAH     120.000    3.000
 G9P      CAS    CAU    HAU     109.470    3.000
 G9P      CAS    CAU    CAK     109.470    3.000
 G9P      CAS    CAU    CAT     109.500    3.000
 G9P      HAU    CAU    CAK     108.340    3.000
 G9P      HAU    CAU    CAT     109.470    3.000
 G9P      CAK    CAU    CAT     109.470    3.000
 G9P      CAU    CAK    HAKA    109.470    3.000
 G9P      CAU    CAK    HAK     109.470    3.000
 G9P      CAU    CAK    N11     110.000    3.000
 G9P      HAKA   CAK    HAK     107.900    3.000
 G9P      HAKA   CAK    N11     109.470    3.000
 G9P      HAK    CAK    N11     109.470    3.000
 G9P      CAU    CAT    CAQ     120.000    3.000
 G9P      CAU    CAT    CAR     120.000    3.000
 G9P      CAQ    CAT    CAR     120.000    3.000
 G9P      CAT    CAQ    OAM     120.000    3.000
 G9P      CAT    CAQ    CAF     120.000    3.000
 G9P      OAM    CAQ    CAF     120.000    3.000
 G9P      CAQ    OAM    CAP     120.000    3.000
 G9P      CAQ    CAF    HAF     120.000    3.000
 G9P      CAQ    CAF    CAE     120.000    3.000
 G9P      HAF    CAF    CAE     120.000    3.000
 G9P      CAT    CAR    CAG     120.000    3.000
 G9P      CAT    CAR    CAN     120.000    3.000
 G9P      CAG    CAR    CAN     120.000    3.000
 G9P      CAR    CAG    HAG     120.000    3.000
 G9P      CAR    CAG    CAE     120.000    3.000
 G9P      HAG    CAG    CAE     120.000    3.000
 G9P      CAG    CAE    HAE     120.000    3.000
 G9P      CAG    CAE    CAF     120.000    3.000
 G9P      HAE    CAE    CAF     120.000    3.000
 G9P      CAR    CAN    OAA     120.500    3.000
 G9P      CAR    CAN    N11     120.000    3.000
 G9P      OAA    CAN    N11     123.000    3.000
 G9P      CAN    N11    HN11    120.000    3.000
 G9P      CAN    N11    CAK     121.500    3.000
 G9P      HN11   N11    CAK     118.500    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
 G9P      var_1    OAD    SAV    OAB    HOAB      66.417   20.000   1
 G9P      var_2    OAD    SAV    CAO    CAJ     -156.467   20.000   1
 G9P      CONST_1  SAV    CAO    CAH    CAI      180.000    0.000   0
 G9P      CONST_2  CAO    CAH    CAI    CAP        0.000    0.000   0
 G9P      CONST_3  SAV    CAO    CAJ    CAS      180.000    0.000   0
 G9P      CONST_4  CAO    CAJ    CAS    CAU      180.000    0.000   0
 G9P      CONST_5  CAJ    CAS    CAP    CAI        0.000    0.000   0
 G9P      CONST_6  CAS    CAP    CAI    CAH        0.000    0.000   0
 G9P      var_3    CAJ    CAS    CAU    CAT      150.000   20.000   1
 G9P      var_4    CAS    CAU    CAK    N11      180.000   20.000   3
 G9P      var_5    CAS    CAU    CAT    CAR     -150.000   20.000   1
 G9P      CONST_7  CAU    CAT    CAQ    CAF      180.000    0.000   0
 G9P      var_6    CAT    CAQ    OAM    CAP      -30.000   20.000   1
 G9P      var_7    CAQ    OAM    CAP    CAS       30.000   20.000   1
 G9P      CONST_8  CAT    CAQ    CAF    CAE        0.000    0.000   0
 G9P      CONST_9  CAU    CAT    CAR    CAN        0.000    0.000   0
 G9P      CONST_10 CAT    CAR    CAG    CAE        0.000    0.000   0
 G9P      CONST_11 CAR    CAG    CAE    CAF        0.000    0.000   0
 G9P      CONST_12 CAG    CAE    CAF    CAQ        0.000    0.000   0
 G9P      var_8    CAT    CAR    CAN    N11       30.000   20.000   1
 G9P      CONST_13 CAR    CAN    N11    CAK        0.000    0.000   0
 G9P      var_9    CAN    N11    CAK    CAU      -30.000   20.000   3
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
 G9P      chir_01  CAU    CAK    CAS    CAT       positiv
 G9P      chir_02  SAV    OAB    OAC    OAD       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
 G9P      plan-1    N11       0.020
 G9P      plan-1    CAK       0.020
 G9P      plan-1    CAN       0.020
 G9P      plan-1    HN11      0.020
 G9P      plan-2    CAE       0.020
 G9P      plan-2    CAF       0.020
 G9P      plan-2    CAG       0.020
 G9P      plan-2    HAE       0.020
 G9P      plan-2    CAQ       0.020
 G9P      plan-2    CAR       0.020
 G9P      plan-2    CAT       0.020
 G9P      plan-2    HAF       0.020
 G9P      plan-2    HAG       0.020
 G9P      plan-2    OAM       0.020
 G9P      plan-2    CAN       0.020
 G9P      plan-2    CAU       0.020
 G9P      plan-3    CAH       0.020
 G9P      plan-3    CAI       0.020
 G9P      plan-3    CAO       0.020
 G9P      plan-3    HAH       0.020
 G9P      plan-3    CAJ       0.020
 G9P      plan-3    CAP       0.020
 G9P      plan-3    CAS       0.020
 G9P      plan-3    HAI       0.020
 G9P      plan-3    HAJ       0.020
 G9P      plan-3    SAV       0.020
 G9P      plan-3    OAM       0.020
 G9P      plan-3    CAU       0.020
 G9P      plan-4    CAN       0.020
 G9P      plan-4    N11       0.020
 G9P      plan-4    OAA       0.020
 G9P      plan-4    CAR       0.020
 G9P      plan-4    HN11      0.020
# ------------------------------------------------------
