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
MD7      MD7 '(2Z)-N-biphenyl-4-yl-2-cyano-3-cyclo' non-polymer        39  23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MD7
#
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
 MD7           OAB    O    O         0.000      0.000    0.000    0.000
 MD7           CAQ    C    C         0.000     -0.857    0.657   -0.558
 MD7           CAR    C    C         0.000     -0.508    1.491   -1.717
 MD7           CAD    C    CSP       0.000     -1.479    2.379   -2.280
 MD7           NAA    N    NS        0.000     -2.250    3.083   -2.727
 MD7           CAS    C    C         0.000      0.743    1.419   -2.256
 MD7           OAC    O    OH1       0.000      1.593    0.458   -1.853
 MD7           HOAC   H    H         0.000      1.138   -0.148   -1.251
 MD7           CAW    C    CH1       0.000      1.172    2.415   -3.301
 MD7           HAW    H    H         0.000      0.667    3.391   -3.287
 MD7           CAO    C    CH2       0.000      2.644    2.410   -3.720
 MD7           HAOA   H    H         0.000      3.360    1.619   -3.488
 MD7           HAO    H    H         0.000      3.166    3.245   -4.191
 MD7           CAN    C    CH2       0.000      1.575    1.870   -4.673
 MD7           HANA   H    H         0.000      1.586    2.447   -5.600
 MD7           HAN    H    H         0.000      1.781    0.821   -4.897
 MD7           NAP    N    NH1       0.000     -2.130    0.620   -0.115
 MD7           HNAP   H    H         0.000     -2.825    1.227   -0.525
 MD7           CAT    C    CR6       0.000     -2.487   -0.257    0.912
 MD7           CAJ    C    CR16      0.000     -1.971   -1.548    0.932
 MD7           HAJ    H    H         0.000     -1.293   -1.872    0.152
 MD7           CAL    C    CR16      0.000     -2.322   -2.417    1.943
 MD7           HAL    H    H         0.000     -1.918   -3.422    1.959
 MD7           CAV    C    CR6       0.000     -3.196   -2.000    2.947
 MD7           CAM    C    CR16      0.000     -3.716   -0.708    2.921
 MD7           HAM    H    H         0.000     -4.398   -0.383    3.698
 MD7           CAK    C    CR16      0.000     -3.363    0.158    1.908
 MD7           HAK    H    H         0.000     -3.768    1.162    1.888
 MD7           CAU    C    CR6       0.000     -3.575   -2.933    4.036
 MD7           CAI    C    CR16      0.000     -4.448   -2.517    5.040
 MD7           HAI    H    H         0.000     -4.848   -1.511    5.028
 MD7           CAG    C    CR16      0.000     -4.802   -3.392    6.048
 MD7           HAG    H    H         0.000     -5.488   -3.073    6.823
 MD7           CAE    C    CR16      0.000     -4.283   -4.674    6.069
 MD7           HAE    H    H         0.000     -4.560   -5.355    6.864
 MD7           CAF    C    CR16      0.000     -3.411   -5.089    5.079
 MD7           HAF    H    H         0.000     -3.007   -6.094    5.100
 MD7           CAH    C    CR16      0.000     -3.055   -4.225    4.063
 MD7           HAH    H    H         0.000     -2.373   -4.552    3.288
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
 MD7      OAB    n/a    CAQ    START
 MD7      CAQ    OAB    NAP    .
 MD7      CAR    CAQ    CAS    .
 MD7      CAD    CAR    NAA    .
 MD7      NAA    CAD    .      .
 MD7      CAS    CAR    CAW    .
 MD7      OAC    CAS    HOAC   .
 MD7      HOAC   OAC    .      .
 MD7      CAW    CAS    CAN    .
 MD7      HAW    CAW    .      .
 MD7      CAO    CAW    HAO    .
 MD7      HAOA   CAO    .      .
 MD7      HAO    CAO    .      .
 MD7      CAN    CAW    HAN    .
 MD7      HANA   CAN    .      .
 MD7      HAN    CAN    .      .
 MD7      NAP    CAQ    CAT    .
 MD7      HNAP   NAP    .      .
 MD7      CAT    NAP    CAJ    .
 MD7      CAJ    CAT    CAL    .
 MD7      HAJ    CAJ    .      .
 MD7      CAL    CAJ    CAV    .
 MD7      HAL    CAL    .      .
 MD7      CAV    CAL    CAU    .
 MD7      CAM    CAV    CAK    .
 MD7      HAM    CAM    .      .
 MD7      CAK    CAM    HAK    .
 MD7      HAK    CAK    .      .
 MD7      CAU    CAV    CAI    .
 MD7      CAI    CAU    CAG    .
 MD7      HAI    CAI    .      .
 MD7      CAG    CAI    CAE    .
 MD7      HAG    CAG    .      .
 MD7      CAE    CAG    CAF    .
 MD7      HAE    CAE    .      .
 MD7      CAF    CAE    CAH    .
 MD7      HAF    CAF    .      .
 MD7      CAH    CAF    HAH    .
 MD7      HAH    CAH    .      END
 MD7      CAN    CAO    .    ADD
 MD7      CAT    CAK    .    ADD
 MD7      CAU    CAH    .    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
 MD7      CAN    CAO       single      1.524    0.020
 MD7      CAN    CAW       single      1.524    0.020
 MD7      CAO    CAW       single      1.524    0.020
 MD7      CAW    CAS       single      1.500    0.020
 MD7      OAC    CAS       single      1.330    0.020
 MD7      CAS    CAR       double      1.330    0.020
 MD7      CAD    CAR       single      1.255    0.020
 MD7      CAR    CAQ       single      1.460    0.020
 MD7      NAA    CAD       triple      1.158    0.020
 MD7      CAQ    OAB       double      1.220    0.020
 MD7      NAP    CAQ       single      1.330    0.020
 MD7      CAT    NAP       single      1.350    0.020
 MD7      CAT    CAK       double      1.390    0.020
 MD7      CAJ    CAT       single      1.390    0.020
 MD7      CAK    CAM       single      1.390    0.020
 MD7      CAM    CAV       double      1.390    0.020
 MD7      CAL    CAJ       double      1.390    0.020
 MD7      CAV    CAL       single      1.390    0.020
 MD7      CAU    CAV       single      1.487    0.020
 MD7      CAU    CAH       double      1.390    0.020
 MD7      CAI    CAU       single      1.390    0.020
 MD7      CAH    CAF       single      1.390    0.020
 MD7      CAF    CAE       double      1.390    0.020
 MD7      CAE    CAG       single      1.390    0.020
 MD7      CAG    CAI       double      1.390    0.020
 MD7      HAN    CAN       single      1.092    0.020
 MD7      HANA   CAN       single      1.092    0.020
 MD7      HAO    CAO       single      1.092    0.020
 MD7      HAOA   CAO       single      1.092    0.020
 MD7      HAW    CAW       single      1.099    0.020
 MD7      HOAC   OAC       single      0.967    0.020
 MD7      HNAP   NAP       single      1.010    0.020
 MD7      HAK    CAK       single      1.083    0.020
 MD7      HAM    CAM       single      1.083    0.020
 MD7      HAJ    CAJ       single      1.083    0.020
 MD7      HAL    CAL       single      1.083    0.020
 MD7      HAH    CAH       single      1.083    0.020
 MD7      HAF    CAF       single      1.083    0.020
 MD7      HAE    CAE       single      1.083    0.020
 MD7      HAG    CAG       single      1.083    0.020
 MD7      HAI    CAI       single      1.083    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
 MD7      OAB    CAQ    CAR     120.500    3.000
 MD7      OAB    CAQ    NAP     123.000    3.000
 MD7      CAR    CAQ    NAP     120.000    3.000
 MD7      CAQ    CAR    CAD     120.000    3.000
 MD7      CAQ    CAR    CAS     120.000    3.000
 MD7      CAD    CAR    CAS     120.000    3.000
 MD7      CAR    CAD    NAA     180.000    3.000
 MD7      CAR    CAS    OAC     120.000    3.000
 MD7      CAR    CAS    CAW     120.000    3.000
 MD7      OAC    CAS    CAW     120.000    3.000
 MD7      CAS    OAC    HOAC    109.470    3.000
 MD7      CAS    CAW    HAW     108.810    3.000
 MD7      CAS    CAW    CAO     109.470    3.000
 MD7      CAS    CAW    CAN     109.470    3.000
 MD7      HAW    CAW    CAO     108.340    3.000
 MD7      HAW    CAW    CAN     108.340    3.000
 MD7      CAO    CAW    CAN      60.000    3.000
 MD7      CAW    CAO    HAOA    109.470    3.000
 MD7      CAW    CAO    HAO     109.470    3.000
 MD7      CAW    CAO    CAN      60.000    3.000
 MD7      HAOA   CAO    HAO     107.900    3.000
 MD7      HAOA   CAO    CAN     109.470    3.000
 MD7      HAO    CAO    CAN     109.470    3.000
 MD7      CAW    CAN    HANA    109.470    3.000
 MD7      CAW    CAN    HAN     109.470    3.000
 MD7      CAW    CAN    CAO      60.000    3.000
 MD7      HANA   CAN    HAN     107.900    3.000
 MD7      HANA   CAN    CAO     109.470    3.000
 MD7      HAN    CAN    CAO     109.470    3.000
 MD7      CAQ    NAP    HNAP    120.000    3.000
 MD7      CAQ    NAP    CAT     120.000    3.000
 MD7      HNAP   NAP    CAT     120.000    3.000
 MD7      NAP    CAT    CAJ     120.000    3.000
 MD7      NAP    CAT    CAK     120.000    3.000
 MD7      CAJ    CAT    CAK     120.000    3.000
 MD7      CAT    CAJ    HAJ     120.000    3.000
 MD7      CAT    CAJ    CAL     120.000    3.000
 MD7      HAJ    CAJ    CAL     120.000    3.000
 MD7      CAJ    CAL    HAL     120.000    3.000
 MD7      CAJ    CAL    CAV     120.000    3.000
 MD7      HAL    CAL    CAV     120.000    3.000
 MD7      CAL    CAV    CAM     120.000    3.000
 MD7      CAL    CAV    CAU     120.000    3.000
 MD7      CAM    CAV    CAU     120.000    3.000
 MD7      CAV    CAM    HAM     120.000    3.000
 MD7      CAV    CAM    CAK     120.000    3.000
 MD7      HAM    CAM    CAK     120.000    3.000
 MD7      CAM    CAK    HAK     120.000    3.000
 MD7      CAM    CAK    CAT     120.000    3.000
 MD7      HAK    CAK    CAT     120.000    3.000
 MD7      CAV    CAU    CAI     120.000    3.000
 MD7      CAV    CAU    CAH     120.000    3.000
 MD7      CAI    CAU    CAH     120.000    3.000
 MD7      CAU    CAI    HAI     120.000    3.000
 MD7      CAU    CAI    CAG     120.000    3.000
 MD7      HAI    CAI    CAG     120.000    3.000
 MD7      CAI    CAG    HAG     120.000    3.000
 MD7      CAI    CAG    CAE     120.000    3.000
 MD7      HAG    CAG    CAE     120.000    3.000
 MD7      CAG    CAE    HAE     120.000    3.000
 MD7      CAG    CAE    CAF     120.000    3.000
 MD7      HAE    CAE    CAF     120.000    3.000
 MD7      CAE    CAF    HAF     120.000    3.000
 MD7      CAE    CAF    CAH     120.000    3.000
 MD7      HAF    CAF    CAH     120.000    3.000
 MD7      CAF    CAH    HAH     120.000    3.000
 MD7      CAF    CAH    CAU     120.000    3.000
 MD7      HAH    CAH    CAU     120.000    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
 MD7      var_1    OAB    CAQ    CAR    CAS        7.020   20.000   1
 MD7      var_2    CAQ    CAR    CAD    NAA     -145.430   20.000   1
 MD7      CONST_1  CAQ    CAR    CAS    CAW     -170.625    0.000   0
 MD7      var_3    CAR    CAS    OAC    HOAC       5.694   20.000   1
 MD7      var_4    CAR    CAS    CAW    CAN     -119.938   20.000   3
 MD7      var_5    CAS    CAW    CAO    CAN      107.496   20.000   3
 MD7      var_6    CAS    CAW    CAN    CAO     -107.495   20.000   3
 MD7      CONST_2  OAB    CAQ    NAP    CAT        0.000    0.000   0
 MD7      var_7    CAQ    NAP    CAT    CAJ      -40.588   20.000   1
 MD7      CONST_3  NAP    CAT    CAK    CAM      180.000    0.000   0
 MD7      CONST_4  NAP    CAT    CAJ    CAL      180.000    0.000   0
 MD7      CONST_5  CAT    CAJ    CAL    CAV        0.000    0.000   0
 MD7      CONST_6  CAJ    CAL    CAV    CAU      180.000    0.000   0
 MD7      CONST_7  CAL    CAV    CAM    CAK        0.000    0.000   0
 MD7      CONST_8  CAV    CAM    CAK    CAT        0.000    0.000   0
 MD7      CONST_9  CAL    CAV    CAU    CAI      180.000    0.000   0
 MD7      CONST_10 CAV    CAU    CAH    CAF      180.000    0.000   0
 MD7      CONST_11 CAV    CAU    CAI    CAG      180.000    0.000   0
 MD7      CONST_12 CAU    CAI    CAG    CAE        0.000    0.000   0
 MD7      CONST_13 CAI    CAG    CAE    CAF        0.000    0.000   0
 MD7      CONST_14 CAG    CAE    CAF    CAH        0.000    0.000   0
 MD7      CONST_15 CAE    CAF    CAH    CAU        0.000    0.000   0
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
 MD7      chir_01  CAW    CAN    CAO    CAS       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
 MD7      plan-1    CAS       0.020
 MD7      plan-1    CAW       0.020
 MD7      plan-1    OAC       0.020
 MD7      plan-1    CAR       0.020
 MD7      plan-1    CAD       0.020
 MD7      plan-1    CAQ       0.020
 MD7      plan-2    CAQ       0.020
 MD7      plan-2    CAR       0.020
 MD7      plan-2    OAB       0.020
 MD7      plan-2    NAP       0.020
 MD7      plan-2    HNAP      0.020
 MD7      plan-3    NAP       0.020
 MD7      plan-3    CAQ       0.020
 MD7      plan-3    CAT       0.020
 MD7      plan-3    HNAP      0.020
 MD7      plan-4    CAT       0.020
 MD7      plan-4    NAP       0.020
 MD7      plan-4    CAK       0.020
 MD7      plan-4    CAJ       0.020
 MD7      plan-4    CAM       0.020
 MD7      plan-4    CAL       0.020
 MD7      plan-4    CAV       0.020
 MD7      plan-4    HAK       0.020
 MD7      plan-4    HAM       0.020
 MD7      plan-4    HAJ       0.020
 MD7      plan-4    HAL       0.020
 MD7      plan-4    CAU       0.020
 MD7      plan-4    HNAP      0.020
 MD7      plan-5    CAU       0.020
 MD7      plan-5    CAV       0.020
 MD7      plan-5    CAH       0.020
 MD7      plan-5    CAI       0.020
 MD7      plan-5    CAF       0.020
 MD7      plan-5    CAE       0.020
 MD7      plan-5    CAG       0.020
 MD7      plan-5    HAH       0.020
 MD7      plan-5    HAF       0.020
 MD7      plan-5    HAE       0.020
 MD7      plan-5    HAG       0.020
 MD7      plan-5    HAI       0.020
# ------------------------------------------------------
