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
G9D      G9D '3-(morpholin-4-ylmethyl)-1,5-dihydro' non-polymer        37  21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_G9D
#
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
 G9D           OAA    O    O         0.000      0.000    0.000    0.000
 G9D           CAP    C    C         0.000     -1.212   -0.076   -0.054
 G9D           N13    N    NH1       0.000     -1.735   -1.274   -0.396
 G9D           HN13   H    H         0.000     -1.044   -1.989   -0.572
 G9D           CAS    C    CR6       0.000     -1.973    1.153    0.260
 G9D           CAD    C    CR16      0.000     -1.196    2.254    0.584
 G9D           HAD    H    H         0.000     -0.115    2.181    0.595
 G9D           CAB    C    CR16      0.000     -1.825    3.454    0.894
 G9D           HAB    H    H         0.000     -1.219    4.315    1.145
 G9D           CAT    C    CR56      0.000     -3.368    1.287    0.258
 G9D           CAQ    C    CR56      0.000     -4.003    2.489    0.568
 G9D           CAC    C    CR16      0.000     -3.200    3.581    0.890
 G9D           HAC    H    H         0.000     -3.655    4.531    1.139
 G9D           N14    N    NR15      0.000     -5.357    2.253    0.465
 G9D           HN14   H    H         0.000     -6.098    2.962    0.637
 G9D           CAR    C    CR5       0.000     -4.415    0.300   -0.042
 G9D           CAE    C    CR15      0.000     -5.591    0.948    0.101
 G9D           HAE    H    H         0.000     -6.569    0.507   -0.048
 G9D           CAO    C    C         0.000     -4.194   -1.107   -0.420
 G9D           N12    N    N         0.000     -3.048   -1.707   -0.552
 G9D           CAJ    C    CH2       0.000     -5.424   -1.938   -0.680
 G9D           HAJ    H    H         0.000     -5.995   -1.495   -1.499
 G9D           HAJA   H    H         0.000     -6.042   -1.964    0.220
 G9D           N11    N    NT        0.000     -5.026   -3.304   -1.041
 G9D           CAI    C    CH2       0.000     -4.387   -3.985    0.094
 G9D           HAI    H    H         0.000     -5.101   -4.073    0.916
 G9D           HAIA   H    H         0.000     -3.522   -3.407    0.426
 G9D           CAG    C    CH2       0.000     -3.934   -5.380   -0.342
 G9D           HAG    H    H         0.000     -3.509   -5.911    0.513
 G9D           HAGA   H    H         0.000     -3.178   -5.291   -1.126
 G9D           OAN    O    O2        0.000     -5.061   -6.106   -0.844
 G9D           CAF    C    CH2       0.000     -5.706   -5.472   -1.952
 G9D           HAF    H    H         0.000     -6.565   -6.069   -2.264
 G9D           HAFA   H    H         0.000     -5.003   -5.385   -2.783
 G9D           CAH    C    CH2       0.000     -6.177   -4.077   -1.531
 G9D           HAHA   H    H         0.000     -6.921   -4.166   -0.737
 G9D           HAH    H    H         0.000     -6.621   -3.567   -2.388
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
 G9D      OAA    n/a    CAP    START
 G9D      CAP    OAA    CAS    .
 G9D      N13    CAP    HN13   .
 G9D      HN13   N13    .      .
 G9D      CAS    CAP    CAT    .
 G9D      CAD    CAS    CAB    .
 G9D      HAD    CAD    .      .
 G9D      CAB    CAD    HAB    .
 G9D      HAB    CAB    .      .
 G9D      CAT    CAS    CAR    .
 G9D      CAQ    CAT    N14    .
 G9D      CAC    CAQ    HAC    .
 G9D      HAC    CAC    .      .
 G9D      N14    CAQ    HN14   .
 G9D      HN14   N14    .      .
 G9D      CAR    CAT    CAO    .
 G9D      CAE    CAR    HAE    .
 G9D      HAE    CAE    .      .
 G9D      CAO    CAR    CAJ    .
 G9D      N12    CAO    .      .
 G9D      CAJ    CAO    N11    .
 G9D      HAJ    CAJ    .      .
 G9D      HAJA   CAJ    .      .
 G9D      N11    CAJ    CAI    .
 G9D      CAI    N11    CAG    .
 G9D      HAI    CAI    .      .
 G9D      HAIA   CAI    .      .
 G9D      CAG    CAI    OAN    .
 G9D      HAG    CAG    .      .
 G9D      HAGA   CAG    .      .
 G9D      OAN    CAG    CAF    .
 G9D      CAF    OAN    CAH    .
 G9D      HAF    CAF    .      .
 G9D      HAFA   CAF    .      .
 G9D      CAH    CAF    HAH    .
 G9D      HAHA   CAH    .      .
 G9D      HAH    CAH    .      END
 G9D      N11    CAH    .    ADD
 G9D      N12    N13    .    ADD
 G9D      N14    CAE    .    ADD
 G9D      CAB    CAC    .    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
 G9D      CAI    N11       single      1.469    0.020
 G9D      N11    CAH       single      1.469    0.020
 G9D      N11    CAJ       single      1.469    0.020
 G9D      N12    CAO       double      1.260    0.020
 G9D      N12    N13       single      1.320    0.020
 G9D      N13    CAP       single      1.330    0.020
 G9D      HN13   N13       single      1.010    0.020
 G9D      N14    CAE       single      1.350    0.020
 G9D      N14    CAQ       single      1.340    0.020
 G9D      CAP    OAA       double      1.220    0.020
 G9D      CAB    CAC       double      1.390    0.020
 G9D      CAB    CAD       single      1.390    0.020
 G9D      HAB    CAB       single      1.083    0.020
 G9D      CAC    CAQ       single      1.390    0.020
 G9D      HAC    CAC       single      1.083    0.020
 G9D      CAD    CAS       double      1.390    0.020
 G9D      HAD    CAD       single      1.083    0.020
 G9D      CAE    CAR       double      1.387    0.020
 G9D      HAE    CAE       single      1.083    0.020
 G9D      CAF    OAN       single      1.426    0.020
 G9D      CAH    CAF       single      1.524    0.020
 G9D      HAF    CAF       single      1.092    0.020
 G9D      HAFA   CAF       single      1.092    0.020
 G9D      OAN    CAG       single      1.426    0.020
 G9D      CAG    CAI       single      1.524    0.020
 G9D      HAG    CAG       single      1.092    0.020
 G9D      HAGA   CAG       single      1.092    0.020
 G9D      HAH    CAH       single      1.092    0.020
 G9D      HAHA   CAH       single      1.092    0.020
 G9D      HAI    CAI       single      1.092    0.020
 G9D      HAIA   CAI       single      1.092    0.020
 G9D      CAJ    CAO       single      1.510    0.020
 G9D      HAJ    CAJ       single      1.092    0.020
 G9D      HAJA   CAJ       single      1.092    0.020
 G9D      CAO    CAR       single      1.490    0.020
 G9D      CAS    CAP       single      1.500    0.020
 G9D      CAQ    CAT       double      1.490    0.020
 G9D      CAR    CAT       single      1.490    0.020
 G9D      CAT    CAS       single      1.490    0.020
 G9D      HN14   N14       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
 G9D      OAA    CAP    N13     123.000    3.000
 G9D      OAA    CAP    CAS     120.500    3.000
 G9D      N13    CAP    CAS     120.000    3.000
 G9D      CAP    N13    HN13    120.000    3.000
 G9D      CAP    N13    N12     120.000    3.000
 G9D      HN13   N13    N12     120.000    3.000
 G9D      CAP    CAS    CAD     120.000    3.000
 G9D      CAP    CAS    CAT     120.000    3.000
 G9D      CAD    CAS    CAT     120.000    3.000
 G9D      CAS    CAD    HAD     120.000    3.000
 G9D      CAS    CAD    CAB     120.000    3.000
 G9D      HAD    CAD    CAB     120.000    3.000
 G9D      CAD    CAB    HAB     120.000    3.000
 G9D      CAD    CAB    CAC     120.000    3.000
 G9D      HAB    CAB    CAC     120.000    3.000
 G9D      CAS    CAT    CAQ     120.000    3.000
 G9D      CAS    CAT    CAR     132.000    3.000
 G9D      CAQ    CAT    CAR     108.000    3.000
 G9D      CAT    CAQ    CAC     120.000    3.000
 G9D      CAT    CAQ    N14     108.000    3.000
 G9D      CAC    CAQ    N14     132.000    3.000
 G9D      CAQ    CAC    HAC     120.000    3.000
 G9D      CAQ    CAC    CAB     120.000    3.000
 G9D      HAC    CAC    CAB     120.000    3.000
 G9D      CAQ    N14    HN14    126.000    3.000
 G9D      CAQ    N14    CAE     108.000    3.000
 G9D      HN14   N14    CAE     126.000    3.000
 G9D      CAT    CAR    CAE     108.000    3.000
 G9D      CAT    CAR    CAO     108.000    3.000
 G9D      CAE    CAR    CAO     126.000    3.000
 G9D      CAR    CAE    HAE     126.000    3.000
 G9D      CAR    CAE    N14     108.000    3.000
 G9D      HAE    CAE    N14     126.000    3.000
 G9D      CAR    CAO    N12     120.000    3.000
 G9D      CAR    CAO    CAJ     116.500    3.000
 G9D      N12    CAO    CAJ     116.500    3.000
 G9D      CAO    N12    N13     120.000    3.000
 G9D      CAO    CAJ    HAJ     109.470    3.000
 G9D      CAO    CAJ    HAJA    109.470    3.000
 G9D      CAO    CAJ    N11     109.500    3.000
 G9D      HAJ    CAJ    HAJA    107.900    3.000
 G9D      HAJ    CAJ    N11     109.470    3.000
 G9D      HAJA   CAJ    N11     109.470    3.000
 G9D      CAJ    N11    CAI     109.470    3.000
 G9D      CAJ    N11    CAH     109.470    3.000
 G9D      CAI    N11    CAH     109.470    3.000
 G9D      N11    CAI    HAI     109.470    3.000
 G9D      N11    CAI    HAIA    109.470    3.000
 G9D      N11    CAI    CAG     109.470    3.000
 G9D      HAI    CAI    HAIA    107.900    3.000
 G9D      HAI    CAI    CAG     109.470    3.000
 G9D      HAIA   CAI    CAG     109.470    3.000
 G9D      CAI    CAG    HAG     109.470    3.000
 G9D      CAI    CAG    HAGA    109.470    3.000
 G9D      CAI    CAG    OAN     109.470    3.000
 G9D      HAG    CAG    HAGA    107.900    3.000
 G9D      HAG    CAG    OAN     109.470    3.000
 G9D      HAGA   CAG    OAN     109.470    3.000
 G9D      CAG    OAN    CAF     111.800    3.000
 G9D      OAN    CAF    HAF     109.470    3.000
 G9D      OAN    CAF    HAFA    109.470    3.000
 G9D      OAN    CAF    CAH     109.470    3.000
 G9D      HAF    CAF    HAFA    107.900    3.000
 G9D      HAF    CAF    CAH     109.470    3.000
 G9D      HAFA   CAF    CAH     109.470    3.000
 G9D      CAF    CAH    HAHA    109.470    3.000
 G9D      CAF    CAH    HAH     109.470    3.000
 G9D      CAF    CAH    N11     109.470    3.000
 G9D      HAHA   CAH    HAH     107.900    3.000
 G9D      HAHA   CAH    N11     109.470    3.000
 G9D      HAH    CAH    N11     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
 G9D      CONST_1  OAA    CAP    N13    N12      180.000    0.000   0
 G9D      var_1    OAA    CAP    CAS    CAT      179.963   20.000   1
 G9D      CONST_2  CAP    CAS    CAD    CAB      180.000    0.000   0
 G9D      CONST_3  CAS    CAD    CAB    CAC        0.000    0.000   0
 G9D      CONST_4  CAD    CAB    CAC    CAQ        0.000    0.000   0
 G9D      CONST_5  CAP    CAS    CAT    CAR        0.000    0.000   0
 G9D      CONST_6  CAS    CAT    CAQ    N14      180.000    0.000   0
 G9D      CONST_7  CAT    CAQ    CAC    CAB        0.000    0.000   0
 G9D      CONST_8  CAT    CAQ    N14    CAE        0.000    0.000   0
 G9D      CONST_9  CAQ    N14    CAE    CAR        0.000    0.000   0
 G9D      CONST_10 CAS    CAT    CAR    CAO        0.000    0.000   0
 G9D      CONST_11 CAT    CAR    CAE    N14        0.000    0.000   0
 G9D      var_2    CAT    CAR    CAO    CAJ      179.940   20.000   1
 G9D      CONST_12 CAR    CAO    N12    N13        0.000    0.000   0
 G9D      var_3    CAO    N12    N13    CAP        0.022   20.000   1
 G9D      var_4    CAR    CAO    CAJ    N11     -179.955   20.000   3
 G9D      var_5    CAO    CAJ    N11    CAI       66.369   20.000   1
 G9D      var_6    CAJ    N11    CAH    CAF      180.000   20.000   1
 G9D      var_7    CAJ    N11    CAI    CAG      180.000   20.000   1
 G9D      var_8    N11    CAI    CAG    OAN      -60.000   20.000   3
 G9D      var_9    CAI    CAG    OAN    CAF       60.000   20.000   1
 G9D      var_10   CAG    OAN    CAF    CAH      -60.000   20.000   1
 G9D      var_11   OAN    CAF    CAH    N11       60.000   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
 G9D      chir_01  N11    CAH    CAI    CAJ       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
 G9D      plan-1    N12       0.020
 G9D      plan-1    N13       0.020
 G9D      plan-1    CAO       0.020
 G9D      plan-1    CAJ       0.020
 G9D      plan-1    CAR       0.020
 G9D      plan-1    HN13      0.020
 G9D      plan-2    N13       0.020
 G9D      plan-2    N12       0.020
 G9D      plan-2    CAP       0.020
 G9D      plan-2    HN13      0.020
 G9D      plan-3    N14       0.020
 G9D      plan-3    CAE       0.020
 G9D      plan-3    CAQ       0.020
 G9D      plan-3    HN14      0.020
 G9D      plan-3    CAR       0.020
 G9D      plan-3    HAE       0.020
 G9D      plan-3    CAC       0.020
 G9D      plan-3    CAT       0.020
 G9D      plan-3    CAO       0.020
 G9D      plan-3    CAS       0.020
 G9D      plan-3    CAB       0.020
 G9D      plan-3    CAD       0.020
 G9D      plan-3    HAB       0.020
 G9D      plan-3    HAC       0.020
 G9D      plan-3    HAD       0.020
 G9D      plan-3    CAP       0.020
 G9D      plan-4    CAP       0.020
 G9D      plan-4    N13       0.020
 G9D      plan-4    OAA       0.020
 G9D      plan-4    CAS       0.020
 G9D      plan-4    HN13      0.020
# ------------------------------------------------------
