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
SM3      SM3 '(1R)-1-(2-THIENYLACETYLAMINO)-1-PHEN' non-polymer        33  19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SM3
#
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
 SM3           OAI    O    O         0.000      0.000    0.000    0.000
 SM3           CAH    C    C         0.000     -0.672    0.800    0.616
 SM3           CAG    C    CH2       0.000     -0.215    2.231    0.737
 SM3           HAG1   H    H         0.000     -0.084    2.482    1.791
 SM3           HAG2   H    H         0.000     -0.967    2.890    0.298
 SM3           CAE    C    CR5       0.000      1.094    2.404    0.010
 SM3           SAD    S    S2        0.000      2.757    2.217    0.630
 SM3           CAB    C    CR15      0.000      3.632    2.602   -0.877
 SM3           HAB    H    H         0.000      4.700    2.633   -1.057
 SM3           CAC    C    CR15      0.000      2.615    2.845   -1.737
 SM3           HAC    H    H         0.000      2.819    3.119   -2.765
 SM3           CAF    C    CR15      0.000      1.313    2.738   -1.284
 SM3           HAF    H    H         0.000      0.482    2.919   -1.954
 SM3           NAJ    N    NH1       0.000     -1.825    0.409    1.190
 SM3           HAJ    H    H         0.000     -2.385    1.076    1.702
 SM3           CAK    C    CH1       0.000     -2.269   -0.981    1.073
 SM3           HAK    H    H         0.000     -1.393   -1.639    0.993
 SM3           B      B    B         0.000     -3.160   -1.138   -0.210
 SM3           OAO    O    OH1       0.000     -2.771   -2.035   -1.239
 SM3           HAO    H    H         0.000     -1.966   -2.525   -1.125
 SM3           OAT    O    OH1       0.000     -4.357   -0.385   -0.339
 SM3           HAT    H    H         0.000     -4.591    0.206    0.365
 SM3           CAL    C    CR6       0.000     -3.071   -1.357    2.292
 SM3           CAM    C    CR16      0.000     -2.797   -0.765    3.509
 SM3           HAM    H    H         0.000     -2.003   -0.033    3.588
 SM3           CAN    C    CR16      0.000     -3.535   -1.108    4.626
 SM3           HAN    H    H         0.000     -3.324   -0.639    5.579
 SM3           CAS    C    CR16      0.000     -4.543   -2.049    4.528
 SM3           HAS    H    H         0.000     -5.120   -2.318    5.404
 SM3           CAR    C    CR16      0.000     -4.814   -2.646    3.310
 SM3           HAR    H    H         0.000     -5.603   -3.384    3.232
 SM3           CAQ    C    CR16      0.000     -4.078   -2.300    2.193
 SM3           HAQ    H    H         0.000     -4.290   -2.767    1.239
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
 SM3      OAI    n/a    CAH    START
 SM3      CAH    OAI    NAJ    .
 SM3      CAG    CAH    CAE    .
 SM3      HAG1   CAG    .      .
 SM3      HAG2   CAG    .      .
 SM3      CAE    CAG    CAF    .
 SM3      SAD    CAE    CAB    .
 SM3      CAB    SAD    CAC    .
 SM3      HAB    CAB    .      .
 SM3      CAC    CAB    HAC    .
 SM3      HAC    CAC    .      .
 SM3      CAF    CAE    HAF    .
 SM3      HAF    CAF    .      .
 SM3      NAJ    CAH    CAK    .
 SM3      HAJ    NAJ    .      .
 SM3      CAK    NAJ    CAL    .
 SM3      HAK    CAK    .      .
 SM3      B      CAK    OAT    .
 SM3      OAO    B      HAO    .
 SM3      HAO    OAO    .      .
 SM3      OAT    B      HAT    .
 SM3      HAT    OAT    .      .
 SM3      CAL    CAK    CAM    .
 SM3      CAM    CAL    CAN    .
 SM3      HAM    CAM    .      .
 SM3      CAN    CAM    CAS    .
 SM3      HAN    CAN    .      .
 SM3      CAS    CAN    CAR    .
 SM3      HAS    CAS    .      .
 SM3      CAR    CAS    CAQ    .
 SM3      HAR    CAR    .      .
 SM3      CAQ    CAR    HAQ    .
 SM3      HAQ    CAQ    .      END
 SM3      CAF    CAC    .    ADD
 SM3      CAL    CAQ    .    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
 SM3      CAF    CAC       single      1.380    0.020
 SM3      CAF    CAE       double      1.387    0.020
 SM3      HAF    CAF       single      1.083    0.020
 SM3      CAC    CAB       double      1.380    0.020
 SM3      HAC    CAC       single      1.083    0.020
 SM3      CAB    SAD       single      1.745    0.020
 SM3      HAB    CAB       single      1.083    0.020
 SM3      SAD    CAE       single      1.745    0.020
 SM3      CAE    CAG       single      1.510    0.020
 SM3      CAG    CAH       single      1.510    0.020
 SM3      HAG1   CAG       single      1.092    0.020
 SM3      HAG2   CAG       single      1.092    0.020
 SM3      CAH    OAI       double      1.220    0.020
 SM3      NAJ    CAH       single      1.330    0.020
 SM3      CAK    NAJ       single      1.450    0.020
 SM3      HAJ    NAJ       single      1.010    0.020
 SM3      B      CAK       single      1.600    0.020
 SM3      CAL    CAK       single      1.480    0.020
 SM3      HAK    CAK       single      1.099    0.020
 SM3      OAT    B         single      1.535    0.020
 SM3      OAO    B         single      1.535    0.020
 SM3      HAT    OAT       single      0.967    0.020
 SM3      HAO    OAO       single      0.967    0.020
 SM3      CAL    CAQ       double      1.390    0.020
 SM3      CAM    CAL       single      1.390    0.020
 SM3      CAQ    CAR       single      1.390    0.020
 SM3      HAQ    CAQ       single      1.083    0.020
 SM3      CAN    CAM       double      1.390    0.020
 SM3      HAM    CAM       single      1.083    0.020
 SM3      CAS    CAN       single      1.390    0.020
 SM3      HAN    CAN       single      1.083    0.020
 SM3      CAR    CAS       double      1.390    0.020
 SM3      HAS    CAS       single      1.083    0.020
 SM3      HAR    CAR       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
 SM3      OAI    CAH    CAG     120.500    3.000
 SM3      OAI    CAH    NAJ     123.000    3.000
 SM3      CAG    CAH    NAJ     116.500    3.000
 SM3      CAH    CAG    HAG1    109.470    3.000
 SM3      CAH    CAG    HAG2    109.470    3.000
 SM3      CAH    CAG    CAE     109.500    3.000
 SM3      HAG1   CAG    HAG2    107.900    3.000
 SM3      HAG1   CAG    CAE     109.470    3.000
 SM3      HAG2   CAG    CAE     109.470    3.000
 SM3      CAG    CAE    SAD     108.000    3.000
 SM3      CAG    CAE    CAF     126.000    3.000
 SM3      SAD    CAE    CAF     108.000    3.000
 SM3      CAE    SAD    CAB      98.106    3.000
 SM3      SAD    CAB    HAB     108.000    3.000
 SM3      SAD    CAB    CAC     108.000    3.000
 SM3      HAB    CAB    CAC     126.000    3.000
 SM3      CAB    CAC    HAC     126.000    3.000
 SM3      CAB    CAC    CAF     108.000    3.000
 SM3      HAC    CAC    CAF     126.000    3.000
 SM3      CAE    CAF    HAF     126.000    3.000
 SM3      CAE    CAF    CAC     108.000    3.000
 SM3      HAF    CAF    CAC     126.000    3.000
 SM3      CAH    NAJ    HAJ     120.000    3.000
 SM3      CAH    NAJ    CAK     121.500    3.000
 SM3      HAJ    NAJ    CAK     118.500    3.000
 SM3      NAJ    CAK    HAK     108.550    3.000
 SM3      NAJ    CAK    B       109.500    3.000
 SM3      NAJ    CAK    CAL     109.470    3.000
 SM3      HAK    CAK    B       109.470    3.000
 SM3      HAK    CAK    CAL     109.470    3.000
 SM3      B      CAK    CAL     109.500    3.000
 SM3      CAK    B      OAO     120.000    3.000
 SM3      CAK    B      OAT     120.000    3.000
 SM3      OAO    B      OAT     120.000    3.000
 SM3      B      OAO    HAO     120.000    3.000
 SM3      B      OAT    HAT     120.000    3.000
 SM3      CAK    CAL    CAM     120.000    3.000
 SM3      CAK    CAL    CAQ     120.000    3.000
 SM3      CAM    CAL    CAQ     120.000    3.000
 SM3      CAL    CAM    HAM     120.000    3.000
 SM3      CAL    CAM    CAN     120.000    3.000
 SM3      HAM    CAM    CAN     120.000    3.000
 SM3      CAM    CAN    HAN     120.000    3.000
 SM3      CAM    CAN    CAS     120.000    3.000
 SM3      HAN    CAN    CAS     120.000    3.000
 SM3      CAN    CAS    HAS     120.000    3.000
 SM3      CAN    CAS    CAR     120.000    3.000
 SM3      HAS    CAS    CAR     120.000    3.000
 SM3      CAS    CAR    HAR     120.000    3.000
 SM3      CAS    CAR    CAQ     120.000    3.000
 SM3      HAR    CAR    CAQ     120.000    3.000
 SM3      CAR    CAQ    HAQ     120.000    3.000
 SM3      CAR    CAQ    CAL     120.000    3.000
 SM3      HAQ    CAQ    CAL     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
 SM3      var_1    OAI    CAH    CAG    CAE       -0.001   20.000   3
 SM3      var_2    CAH    CAG    CAE    CAF       89.700   20.000   2
 SM3      CONST_1  CAG    CAE    SAD    CAB      180.000    0.000   0
 SM3      CONST_2  CAE    SAD    CAB    CAC        0.000    0.000   0
 SM3      CONST_3  SAD    CAB    CAC    CAF        0.000    0.000   0
 SM3      CONST_4  CAG    CAE    CAF    CAC      180.000    0.000   0
 SM3      CONST_5  CAE    CAF    CAC    CAB        0.000    0.000   0
 SM3      CONST_6  OAI    CAH    NAJ    CAK        0.000    0.000   0
 SM3      var_3    CAH    NAJ    CAK    CAL      149.971   20.000   3
 SM3      var_4    NAJ    CAK    B      OAT      -60.092   20.000   1
 SM3      var_5    CAK    B      OAO    HAO       -0.094   20.000   1
 SM3      var_6    CAK    B      OAT    HAT        0.072   20.000   1
 SM3      var_7    NAJ    CAK    CAL    CAM      -30.328   20.000   1
 SM3      CONST_7  CAK    CAL    CAQ    CAR      180.000    0.000   0
 SM3      CONST_8  CAK    CAL    CAM    CAN      180.000    0.000   0
 SM3      CONST_9  CAL    CAM    CAN    CAS        0.000    0.000   0
 SM3      CONST_10 CAM    CAN    CAS    CAR        0.000    0.000   0
 SM3      CONST_11 CAN    CAS    CAR    CAQ        0.000    0.000   0
 SM3      CONST_12 CAS    CAR    CAQ    CAL        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
 SM3      chir_01  CAK    NAJ    B      CAL       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
 SM3      plan-1    CAF       0.020
 SM3      plan-1    CAC       0.020
 SM3      plan-1    CAE       0.020
 SM3      plan-1    HAF       0.020
 SM3      plan-1    CAB       0.020
 SM3      plan-1    SAD       0.020
 SM3      plan-1    HAC       0.020
 SM3      plan-1    HAB       0.020
 SM3      plan-1    CAG       0.020
 SM3      plan-2    CAH       0.020
 SM3      plan-2    CAG       0.020
 SM3      plan-2    OAI       0.020
 SM3      plan-2    NAJ       0.020
 SM3      plan-2    HAJ       0.020
 SM3      plan-3    NAJ       0.020
 SM3      plan-3    CAH       0.020
 SM3      plan-3    CAK       0.020
 SM3      plan-3    HAJ       0.020
 SM3      plan-4    CAL       0.020
 SM3      plan-4    CAK       0.020
 SM3      plan-4    CAQ       0.020
 SM3      plan-4    CAM       0.020
 SM3      plan-4    CAN       0.020
 SM3      plan-4    CAS       0.020
 SM3      plan-4    CAR       0.020
 SM3      plan-4    HAQ       0.020
 SM3      plan-4    HAM       0.020
 SM3      plan-4    HAN       0.020
 SM3      plan-4    HAS       0.020
 SM3      plan-4    HAR       0.020
# ------------------------------------------------------
