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
MS5      MS5 '7-methoxy-2-(3-methoxybenzyl)-1,2,3,' non-polymer        48  26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MS5
#
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
 MS5           OAD    O    OS        0.000      0.000    0.000    0.000
 MS5           SAZ    S    ST        0.000     -1.319    0.008   -0.528
 MS5           OAE    O    OS        0.000     -1.822   -1.013   -1.379
 MS5           NAC    N    NH2       0.000     -1.482    1.431   -1.358
 MS5           HAC2   H    H         0.000     -1.279    2.324   -0.911
 MS5           HAC1   H    H         0.000     -1.789    1.437   -2.330
 MS5           OAR    O    O2        0.000     -2.259    0.072    0.667
 MS5           CAX    C    CR6       0.000     -3.571   -0.096    0.349
 MS5           CAW    C    CR6       0.000     -4.362    1.005    0.035
 MS5           OAQ    O    O2        0.000     -3.827    2.256    0.047
 MS5           CAB    C    CH3       0.000     -4.700    3.336   -0.286
 MS5           HAB3   H    H         0.000     -5.077    3.198   -1.266
 MS5           HAB2   H    H         0.000     -5.506    3.364    0.401
 MS5           HAB1   H    H         0.000     -4.166    4.250   -0.240
 MS5           CAK    C    CR16      0.000     -5.694    0.821   -0.289
 MS5           HAK    H    H         0.000     -6.311    1.677   -0.535
 MS5           CAV    C    CR6       0.000     -6.245   -0.451   -0.301
 MS5           CAU    C    CR6       0.000     -5.464   -1.541    0.018
 MS5           CAJ    C    CR16      0.000     -4.127   -1.364    0.340
 MS5           HAJ    H    H         0.000     -3.514   -2.222    0.586
 MS5           CAL    C    CH2       0.000     -6.025   -2.940    0.034
 MS5           HAL1   H    H         0.000     -6.192   -3.248    1.068
 MS5           HAL2   H    H         0.000     -5.311   -3.619   -0.436
 MS5           CAM    C    CH2       0.000     -7.348   -2.981   -0.731
 MS5           HAM1   H    H         0.000     -7.840   -3.943   -0.573
 MS5           HAM2   H    H         0.000     -7.165   -2.838   -1.798
 MS5           NAY    N    NT        0.000     -8.210   -1.901   -0.233
 MS5           CAO    C    CH2       0.000     -7.700   -0.597   -0.665
 MS5           HAO2   H    H         0.000     -8.279    0.190   -0.177
 MS5           HAO1   H    H         0.000     -7.816   -0.513   -1.748
 MS5           CAN    C    CH2       0.000     -9.601   -2.093   -0.664
 MS5           HAN1   H    H         0.000     -9.918   -3.110   -0.424
 MS5           HAN2   H    H         0.000     -9.671   -1.936   -1.742
 MS5           CAS    C    CR6       0.000    -10.489   -1.106    0.048
 MS5           CAG    C    CR16      0.000    -11.067   -1.446    1.257
 MS5           HAG    H    H         0.000    -10.882   -2.421    1.691
 MS5           CAF    C    CR16      0.000    -11.882   -0.543    1.914
 MS5           HAF    H    H         0.000    -12.333   -0.811    2.862
 MS5           CAH    C    CR16      0.000    -12.122    0.702    1.364
 MS5           HAH    H    H         0.000    -12.757    1.410    1.881
 MS5           CAT    C    CR6       0.000    -11.548    1.042    0.148
 MS5           CAI    C    CR16      0.000    -10.730    0.135   -0.510
 MS5           HAI    H    H         0.000    -10.281    0.399   -1.459
 MS5           OAP    O    O2        0.000    -11.785    2.263   -0.399
 MS5           CAA    C    CH3       0.000    -12.637    3.147    0.333
 MS5           HAA3   H    H         0.000    -13.590    2.700    0.455
 MS5           HAA2   H    H         0.000    -12.214    3.339    1.285
 MS5           HAA1   H    H         0.000    -12.741    4.058   -0.197
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
 MS5      OAD    n/a    SAZ    START
 MS5      SAZ    OAD    OAR    .
 MS5      OAE    SAZ    .      .
 MS5      NAC    SAZ    HAC1   .
 MS5      HAC2   NAC    .      .
 MS5      HAC1   NAC    .      .
 MS5      OAR    SAZ    CAX    .
 MS5      CAX    OAR    CAW    .
 MS5      CAW    CAX    CAK    .
 MS5      OAQ    CAW    CAB    .
 MS5      CAB    OAQ    HAB1   .
 MS5      HAB3   CAB    .      .
 MS5      HAB2   CAB    .      .
 MS5      HAB1   CAB    .      .
 MS5      CAK    CAW    CAV    .
 MS5      HAK    CAK    .      .
 MS5      CAV    CAK    CAU    .
 MS5      CAU    CAV    CAL    .
 MS5      CAJ    CAU    HAJ    .
 MS5      HAJ    CAJ    .      .
 MS5      CAL    CAU    CAM    .
 MS5      HAL1   CAL    .      .
 MS5      HAL2   CAL    .      .
 MS5      CAM    CAL    NAY    .
 MS5      HAM1   CAM    .      .
 MS5      HAM2   CAM    .      .
 MS5      NAY    CAM    CAN    .
 MS5      CAO    NAY    HAO1   .
 MS5      HAO2   CAO    .      .
 MS5      HAO1   CAO    .      .
 MS5      CAN    NAY    CAS    .
 MS5      HAN1   CAN    .      .
 MS5      HAN2   CAN    .      .
 MS5      CAS    CAN    CAG    .
 MS5      CAG    CAS    CAF    .
 MS5      HAG    CAG    .      .
 MS5      CAF    CAG    CAH    .
 MS5      HAF    CAF    .      .
 MS5      CAH    CAF    CAT    .
 MS5      HAH    CAH    .      .
 MS5      CAT    CAH    OAP    .
 MS5      CAI    CAT    HAI    .
 MS5      HAI    CAI    .      .
 MS5      OAP    CAT    CAA    .
 MS5      CAA    OAP    HAA1   .
 MS5      HAA3   CAA    .      .
 MS5      HAA2   CAA    .      .
 MS5      HAA1   CAA    .      END
 MS5      CAX    CAJ    .    ADD
 MS5      CAV    CAO    .    ADD
 MS5      CAS    CAI    .    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
 MS5      OAE    SAZ       double      1.436    0.020
 MS5      SAZ    OAD       double      1.436    0.020
 MS5      NAC    SAZ       single      1.600    0.020
 MS5      OAR    SAZ       single      1.535    0.020
 MS5      CAX    OAR       single      1.370    0.020
 MS5      CAX    CAJ       single      1.390    0.020
 MS5      CAW    CAX       double      1.487    0.020
 MS5      CAJ    CAU       double      1.390    0.020
 MS5      OAQ    CAW       single      1.370    0.020
 MS5      CAK    CAW       single      1.390    0.020
 MS5      CAB    OAQ       single      1.426    0.020
 MS5      CAV    CAK       double      1.390    0.020
 MS5      CAV    CAO       single      1.511    0.020
 MS5      CAU    CAV       single      1.487    0.020
 MS5      CAO    NAY       single      1.469    0.020
 MS5      CAL    CAU       single      1.511    0.020
 MS5      CAM    CAL       single      1.524    0.020
 MS5      NAY    CAM       single      1.469    0.020
 MS5      CAN    NAY       single      1.469    0.020
 MS5      CAS    CAN       single      1.511    0.020
 MS5      CAS    CAI       single      1.390    0.020
 MS5      CAG    CAS       double      1.390    0.020
 MS5      CAI    CAT       double      1.390    0.020
 MS5      CAF    CAG       single      1.390    0.020
 MS5      CAH    CAF       double      1.390    0.020
 MS5      CAT    CAH       single      1.390    0.020
 MS5      OAP    CAT       single      1.370    0.020
 MS5      CAA    OAP       single      1.426    0.020
 MS5      HAC1   NAC       single      1.010    0.020
 MS5      HAC2   NAC       single      1.010    0.020
 MS5      HAJ    CAJ       single      1.083    0.020
 MS5      HAK    CAK       single      1.083    0.020
 MS5      HAB1   CAB       single      1.059    0.020
 MS5      HAB2   CAB       single      1.059    0.020
 MS5      HAB3   CAB       single      1.059    0.020
 MS5      HAO1   CAO       single      1.092    0.020
 MS5      HAO2   CAO       single      1.092    0.020
 MS5      HAL1   CAL       single      1.092    0.020
 MS5      HAL2   CAL       single      1.092    0.020
 MS5      HAM1   CAM       single      1.092    0.020
 MS5      HAM2   CAM       single      1.092    0.020
 MS5      HAN1   CAN       single      1.092    0.020
 MS5      HAN2   CAN       single      1.092    0.020
 MS5      HAI    CAI       single      1.083    0.020
 MS5      HAG    CAG       single      1.083    0.020
 MS5      HAF    CAF       single      1.083    0.020
 MS5      HAH    CAH       single      1.083    0.020
 MS5      HAA1   CAA       single      1.059    0.020
 MS5      HAA2   CAA       single      1.059    0.020
 MS5      HAA3   CAA       single      1.059    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
 MS5      OAD    SAZ    OAE     109.500    3.000
 MS5      OAD    SAZ    NAC     109.500    3.000
 MS5      OAD    SAZ    OAR     109.500    3.000
 MS5      OAE    SAZ    NAC     109.500    3.000
 MS5      OAE    SAZ    OAR     109.500    3.000
 MS5      NAC    SAZ    OAR     109.500    3.000
 MS5      SAZ    NAC    HAC2    120.000    3.000
 MS5      SAZ    NAC    HAC1    120.000    3.000
 MS5      HAC2   NAC    HAC1    120.000    3.000
 MS5      SAZ    OAR    CAX     120.000    3.000
 MS5      OAR    CAX    CAW     120.000    3.000
 MS5      OAR    CAX    CAJ     120.000    3.000
 MS5      CAW    CAX    CAJ     120.000    3.000
 MS5      CAX    CAW    OAQ     120.000    3.000
 MS5      CAX    CAW    CAK     120.000    3.000
 MS5      OAQ    CAW    CAK     120.000    3.000
 MS5      CAW    OAQ    CAB     120.000    3.000
 MS5      OAQ    CAB    HAB3    109.470    3.000
 MS5      OAQ    CAB    HAB2    109.470    3.000
 MS5      OAQ    CAB    HAB1    109.470    3.000
 MS5      HAB3   CAB    HAB2    109.470    3.000
 MS5      HAB3   CAB    HAB1    109.470    3.000
 MS5      HAB2   CAB    HAB1    109.470    3.000
 MS5      CAW    CAK    HAK     120.000    3.000
 MS5      CAW    CAK    CAV     120.000    3.000
 MS5      HAK    CAK    CAV     120.000    3.000
 MS5      CAK    CAV    CAU     120.000    3.000
 MS5      CAK    CAV    CAO     120.000    3.000
 MS5      CAU    CAV    CAO     120.000    3.000
 MS5      CAV    CAU    CAJ     120.000    3.000
 MS5      CAV    CAU    CAL     120.000    3.000
 MS5      CAJ    CAU    CAL     120.000    3.000
 MS5      CAU    CAJ    HAJ     120.000    3.000
 MS5      CAU    CAJ    CAX     120.000    3.000
 MS5      HAJ    CAJ    CAX     120.000    3.000
 MS5      CAU    CAL    HAL1    109.470    3.000
 MS5      CAU    CAL    HAL2    109.470    3.000
 MS5      CAU    CAL    CAM     109.470    3.000
 MS5      HAL1   CAL    HAL2    107.900    3.000
 MS5      HAL1   CAL    CAM     109.470    3.000
 MS5      HAL2   CAL    CAM     109.470    3.000
 MS5      CAL    CAM    HAM1    109.470    3.000
 MS5      CAL    CAM    HAM2    109.470    3.000
 MS5      CAL    CAM    NAY     109.470    3.000
 MS5      HAM1   CAM    HAM2    107.900    3.000
 MS5      HAM1   CAM    NAY     109.470    3.000
 MS5      HAM2   CAM    NAY     109.470    3.000
 MS5      CAM    NAY    CAO     109.470    3.000
 MS5      CAM    NAY    CAN     109.470    3.000
 MS5      CAO    NAY    CAN     109.470    3.000
 MS5      NAY    CAO    HAO2    109.470    3.000
 MS5      NAY    CAO    HAO1    109.470    3.000
 MS5      NAY    CAO    CAV     109.500    3.000
 MS5      HAO2   CAO    HAO1    107.900    3.000
 MS5      HAO2   CAO    CAV     109.470    3.000
 MS5      HAO1   CAO    CAV     109.470    3.000
 MS5      NAY    CAN    HAN1    109.470    3.000
 MS5      NAY    CAN    HAN2    109.470    3.000
 MS5      NAY    CAN    CAS     109.500    3.000
 MS5      HAN1   CAN    HAN2    107.900    3.000
 MS5      HAN1   CAN    CAS     109.470    3.000
 MS5      HAN2   CAN    CAS     109.470    3.000
 MS5      CAN    CAS    CAG     120.000    3.000
 MS5      CAN    CAS    CAI     120.000    3.000
 MS5      CAG    CAS    CAI     120.000    3.000
 MS5      CAS    CAG    HAG     120.000    3.000
 MS5      CAS    CAG    CAF     120.000    3.000
 MS5      HAG    CAG    CAF     120.000    3.000
 MS5      CAG    CAF    HAF     120.000    3.000
 MS5      CAG    CAF    CAH     120.000    3.000
 MS5      HAF    CAF    CAH     120.000    3.000
 MS5      CAF    CAH    HAH     120.000    3.000
 MS5      CAF    CAH    CAT     120.000    3.000
 MS5      HAH    CAH    CAT     120.000    3.000
 MS5      CAH    CAT    CAI     120.000    3.000
 MS5      CAH    CAT    OAP     120.000    3.000
 MS5      CAI    CAT    OAP     120.000    3.000
 MS5      CAT    CAI    HAI     120.000    3.000
 MS5      CAT    CAI    CAS     120.000    3.000
 MS5      HAI    CAI    CAS     120.000    3.000
 MS5      CAT    OAP    CAA     120.000    3.000
 MS5      OAP    CAA    HAA3    109.470    3.000
 MS5      OAP    CAA    HAA2    109.470    3.000
 MS5      OAP    CAA    HAA1    109.470    3.000
 MS5      HAA3   CAA    HAA2    109.470    3.000
 MS5      HAA3   CAA    HAA1    109.470    3.000
 MS5      HAA2   CAA    HAA1    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
 MS5      var_1    OAD    SAZ    NAC    HAC1     126.424   20.000   1
 MS5      var_2    OAD    SAZ    OAR    CAX     -171.495   20.000   1
 MS5      var_3    SAZ    OAR    CAX    CAW      -90.204   20.000   1
 MS5      CONST_1  OAR    CAX    CAJ    CAU      180.000    0.000   0
 MS5      CONST_2  OAR    CAX    CAW    CAK      180.000    0.000   0
 MS5      var_4    CAX    CAW    OAQ    CAB     -179.968   20.000   1
 MS5      var_5    CAW    OAQ    CAB    HAB1     179.955   20.000   1
 MS5      CONST_3  CAX    CAW    CAK    CAV        0.000    0.000   0
 MS5      CONST_4  CAW    CAK    CAV    CAU        0.000    0.000   0
 MS5      var_6    CAK    CAV    CAO    NAY     -150.000   20.000   2
 MS5      CONST_5  CAK    CAV    CAU    CAL      180.000    0.000   0
 MS5      CONST_6  CAV    CAU    CAJ    CAX        0.000    0.000   0
 MS5      var_7    CAV    CAU    CAL    CAM       30.000   20.000   2
 MS5      var_8    CAU    CAL    CAM    NAY      -60.000   20.000   3
 MS5      var_9    CAL    CAM    NAY    CAN      180.000   20.000   1
 MS5      var_10   CAM    NAY    CAO    CAV      -60.000   20.000   1
 MS5      var_11   CAM    NAY    CAN    CAS      170.639   20.000   1
 MS5      var_12   NAY    CAN    CAS    CAG      -90.330   20.000   2
 MS5      CONST_7  CAN    CAS    CAI    CAT      180.000    0.000   0
 MS5      CONST_8  CAN    CAS    CAG    CAF      180.000    0.000   0
 MS5      CONST_9  CAS    CAG    CAF    CAH        0.000    0.000   0
 MS5      CONST_10 CAG    CAF    CAH    CAT        0.000    0.000   0
 MS5      CONST_11 CAF    CAH    CAT    OAP      180.000    0.000   0
 MS5      CONST_12 CAH    CAT    CAI    CAS        0.000    0.000   0
 MS5      var_13   CAH    CAT    OAP    CAA       -0.052   20.000   1
 MS5      var_14   CAT    OAP    CAA    HAA1     179.980   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
 MS5      chir_01  SAZ    OAE    OAD    NAC       negativ
 MS5      chir_02  NAY    CAO    CAM    CAN       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
 MS5      plan-1    NAC       0.020
 MS5      plan-1    SAZ       0.020
 MS5      plan-1    HAC1      0.020
 MS5      plan-1    HAC2      0.020
 MS5      plan-2    CAX       0.020
 MS5      plan-2    OAR       0.020
 MS5      plan-2    CAJ       0.020
 MS5      plan-2    CAW       0.020
 MS5      plan-2    CAK       0.020
 MS5      plan-2    CAV       0.020
 MS5      plan-2    CAU       0.020
 MS5      plan-2    HAJ       0.020
 MS5      plan-2    OAQ       0.020
 MS5      plan-2    HAK       0.020
 MS5      plan-2    CAO       0.020
 MS5      plan-2    CAL       0.020
 MS5      plan-3    CAS       0.020
 MS5      plan-3    CAN       0.020
 MS5      plan-3    CAI       0.020
 MS5      plan-3    CAG       0.020
 MS5      plan-3    CAF       0.020
 MS5      plan-3    CAH       0.020
 MS5      plan-3    CAT       0.020
 MS5      plan-3    HAI       0.020
 MS5      plan-3    HAG       0.020
 MS5      plan-3    HAF       0.020
 MS5      plan-3    HAH       0.020
 MS5      plan-3    OAP       0.020
# ------------------------------------------------------
