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
SM2      SM2 '(1R)-1-(2-THIENYLACETYLAMINO)-1-(3-C' non-polymer        35  22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SM2
#
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
 SM2           OAV    O    OC       -0.500      0.000    0.000    0.000
 SM2           CAU    C    C         0.000     -1.127   -0.542   -0.037
 SM2           OAW    O    OC       -0.500     -1.220   -1.787   -0.104
 SM2           CAR    C    CR6       0.000     -2.348    0.290    0.001
 SM2           CAQ    C    CR16      0.000     -3.607   -0.311   -0.034
 SM2           HAQ    H    H         0.000     -3.692   -1.390   -0.084
 SM2           CAS    C    CR16      0.000     -2.247    1.679    0.078
 SM2           HAS    H    H         0.000     -1.273    2.152    0.109
 SM2           CAN    C    CR16      0.000     -3.390    2.450    0.113
 SM2           HAN    H    H         0.000     -3.313    3.528    0.173
 SM2           CAM    C    CR16      0.000     -4.635    1.848    0.071
 SM2           HAM    H    H         0.000     -5.530    2.458    0.099
 SM2           CAL    C    CR6       0.000     -4.742    0.470   -0.005
 SM2           CAK    C    CH1       0.000     -6.103   -0.176   -0.049
 SM2           HAK    H    H         0.000     -6.045   -1.114   -0.619
 SM2           B      B    B         0.000     -6.584   -0.481    1.415
 SM2           OAO    O    OH1       0.000     -6.865   -1.818    1.805
 SM2           HAO    H    H         0.000     -6.753   -2.505    1.160
 SM2           OAT    O    OH1       0.000     -6.738    0.577    2.347
 SM2           HAT    H    H         0.000     -6.542    1.460    2.058
 SM2           NAJ    N    NH1       0.000     -7.053    0.730   -0.695
 SM2           HAJ    H    H         0.000     -6.926    1.729   -0.624
 SM2           CAH    C    C         0.000     -8.098    0.230   -1.385
 SM2           OAI    O    O         0.000     -8.250   -0.969   -1.469
 SM2           CAG    C    CH2       0.000     -9.077    1.162   -2.050
 SM2           HAG1   H    H         0.000     -8.551    1.782   -2.779
 SM2           HAG2   H    H         0.000     -9.539    1.803   -1.295
 SM2           CAE    C    CR5       0.000    -10.142    0.357   -2.748
 SM2           CAF    C    CR15      0.000    -11.327   -0.091   -2.266
 SM2           HAF    H    H         0.000    -11.618    0.117   -1.244
 SM2           SAD    S    S2        0.000    -10.167   -0.261   -4.423
 SM2           CAB    C    CR15      0.000    -11.759   -1.068   -4.369
 SM2           HAB    H    H         0.000    -12.273   -1.617   -5.149
 SM2           CAC    C    CR15      0.000    -12.158   -0.817   -3.099
 SM2           HAC    H    H         0.000    -13.114   -1.179   -2.741
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
 SM2      OAV    n/a    CAU    START
 SM2      CAU    OAV    CAR    .
 SM2      OAW    CAU    .      .
 SM2      CAR    CAU    CAS    .
 SM2      CAQ    CAR    HAQ    .
 SM2      HAQ    CAQ    .      .
 SM2      CAS    CAR    CAN    .
 SM2      HAS    CAS    .      .
 SM2      CAN    CAS    CAM    .
 SM2      HAN    CAN    .      .
 SM2      CAM    CAN    CAL    .
 SM2      HAM    CAM    .      .
 SM2      CAL    CAM    CAK    .
 SM2      CAK    CAL    NAJ    .
 SM2      HAK    CAK    .      .
 SM2      B      CAK    OAT    .
 SM2      OAO    B      HAO    .
 SM2      HAO    OAO    .      .
 SM2      OAT    B      HAT    .
 SM2      HAT    OAT    .      .
 SM2      NAJ    CAK    CAH    .
 SM2      HAJ    NAJ    .      .
 SM2      CAH    NAJ    CAG    .
 SM2      OAI    CAH    .      .
 SM2      CAG    CAH    CAE    .
 SM2      HAG1   CAG    .      .
 SM2      HAG2   CAG    .      .
 SM2      CAE    CAG    SAD    .
 SM2      CAF    CAE    HAF    .
 SM2      HAF    CAF    .      .
 SM2      SAD    CAE    CAB    .
 SM2      CAB    SAD    CAC    .
 SM2      HAB    CAB    .      .
 SM2      CAC    CAB    HAC    .
 SM2      HAC    CAC    .      END
 SM2      CAF    CAC    .    ADD
 SM2      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
 SM2      CAF    CAC       single      1.380    0.020
 SM2      CAF    CAE       double      1.387    0.020
 SM2      HAF    CAF       single      1.083    0.020
 SM2      CAC    CAB       double      1.380    0.020
 SM2      HAC    CAC       single      1.083    0.020
 SM2      CAB    SAD       single      1.745    0.020
 SM2      HAB    CAB       single      1.083    0.020
 SM2      SAD    CAE       single      1.745    0.020
 SM2      CAE    CAG       single      1.510    0.020
 SM2      CAG    CAH       single      1.510    0.020
 SM2      HAG1   CAG       single      1.092    0.020
 SM2      HAG2   CAG       single      1.092    0.020
 SM2      OAI    CAH       double      1.220    0.020
 SM2      CAH    NAJ       single      1.330    0.020
 SM2      NAJ    CAK       single      1.450    0.020
 SM2      HAJ    NAJ       single      1.010    0.020
 SM2      B      CAK       single      1.600    0.020
 SM2      CAK    CAL       single      1.480    0.020
 SM2      HAK    CAK       single      1.099    0.020
 SM2      OAT    B         single      1.535    0.020
 SM2      OAO    B         single      1.535    0.020
 SM2      HAT    OAT       single      0.967    0.020
 SM2      HAO    OAO       single      0.967    0.020
 SM2      CAL    CAQ       double      1.390    0.020
 SM2      CAL    CAM       single      1.390    0.020
 SM2      CAQ    CAR       single      1.390    0.020
 SM2      HAQ    CAQ       single      1.083    0.020
 SM2      CAM    CAN       double      1.390    0.020
 SM2      HAM    CAM       single      1.083    0.020
 SM2      CAN    CAS       single      1.390    0.020
 SM2      HAN    CAN       single      1.083    0.020
 SM2      CAS    CAR       double      1.390    0.020
 SM2      HAS    CAS       single      1.083    0.020
 SM2      CAR    CAU       single      1.500    0.020
 SM2      OAW    CAU       deloc       1.250    0.020
 SM2      CAU    OAV       deloc       1.250    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
 SM2      OAV    CAU    OAW     123.000    3.000
 SM2      OAV    CAU    CAR     120.000    3.000
 SM2      OAW    CAU    CAR     120.000    3.000
 SM2      CAU    CAR    CAQ     120.000    3.000
 SM2      CAU    CAR    CAS     120.000    3.000
 SM2      CAQ    CAR    CAS     120.000    3.000
 SM2      CAR    CAQ    HAQ     120.000    3.000
 SM2      CAR    CAQ    CAL     120.000    3.000
 SM2      HAQ    CAQ    CAL     120.000    3.000
 SM2      CAR    CAS    HAS     120.000    3.000
 SM2      CAR    CAS    CAN     120.000    3.000
 SM2      HAS    CAS    CAN     120.000    3.000
 SM2      CAS    CAN    HAN     120.000    3.000
 SM2      CAS    CAN    CAM     120.000    3.000
 SM2      HAN    CAN    CAM     120.000    3.000
 SM2      CAN    CAM    HAM     120.000    3.000
 SM2      CAN    CAM    CAL     120.000    3.000
 SM2      HAM    CAM    CAL     120.000    3.000
 SM2      CAM    CAL    CAK     120.000    3.000
 SM2      CAM    CAL    CAQ     120.000    3.000
 SM2      CAK    CAL    CAQ     120.000    3.000
 SM2      CAL    CAK    HAK     109.470    3.000
 SM2      CAL    CAK    B       109.500    3.000
 SM2      CAL    CAK    NAJ     109.470    3.000
 SM2      HAK    CAK    B       109.470    3.000
 SM2      HAK    CAK    NAJ     108.550    3.000
 SM2      B      CAK    NAJ     109.500    3.000
 SM2      CAK    B      OAO     120.000    3.000
 SM2      CAK    B      OAT     120.000    3.000
 SM2      OAO    B      OAT     120.000    3.000
 SM2      B      OAO    HAO     120.000    3.000
 SM2      B      OAT    HAT     120.000    3.000
 SM2      CAK    NAJ    HAJ     118.500    3.000
 SM2      CAK    NAJ    CAH     121.500    3.000
 SM2      HAJ    NAJ    CAH     120.000    3.000
 SM2      NAJ    CAH    OAI     123.000    3.000
 SM2      NAJ    CAH    CAG     116.500    3.000
 SM2      OAI    CAH    CAG     120.500    3.000
 SM2      CAH    CAG    HAG1    109.470    3.000
 SM2      CAH    CAG    HAG2    109.470    3.000
 SM2      CAH    CAG    CAE     109.500    3.000
 SM2      HAG1   CAG    HAG2    107.900    3.000
 SM2      HAG1   CAG    CAE     109.470    3.000
 SM2      HAG2   CAG    CAE     109.470    3.000
 SM2      CAG    CAE    CAF     126.000    3.000
 SM2      CAG    CAE    SAD     108.000    3.000
 SM2      CAF    CAE    SAD     108.000    3.000
 SM2      CAE    CAF    HAF     126.000    3.000
 SM2      CAE    CAF    CAC     108.000    3.000
 SM2      HAF    CAF    CAC     126.000    3.000
 SM2      CAE    SAD    CAB      98.080    3.000
 SM2      SAD    CAB    HAB     108.000    3.000
 SM2      SAD    CAB    CAC     108.000    3.000
 SM2      HAB    CAB    CAC     126.000    3.000
 SM2      CAB    CAC    HAC     126.000    3.000
 SM2      CAB    CAC    CAF     108.000    3.000
 SM2      HAC    CAC    CAF     126.000    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
 SM2      var_1    OAV    CAU    CAR    CAS        0.021   20.000   1
 SM2      CONST_1  CAU    CAR    CAQ    CAL      180.000    0.000   0
 SM2      CONST_2  CAU    CAR    CAS    CAN      180.000    0.000   0
 SM2      CONST_3  CAR    CAS    CAN    CAM        0.000    0.000   0
 SM2      CONST_4  CAS    CAN    CAM    CAL        0.000    0.000   0
 SM2      CONST_5  CAN    CAM    CAL    CAK      180.000    0.000   0
 SM2      CONST_6  CAM    CAL    CAQ    CAR        0.000    0.000   0
 SM2      var_2    CAM    CAL    CAK    NAJ       29.956   20.000   1
 SM2      var_3    CAL    CAK    B      OAT       59.993   20.000   1
 SM2      var_4    CAK    B      OAO    HAO       -0.047   20.000   1
 SM2      var_5    CAK    B      OAT    HAT       -0.009   20.000   1
 SM2      var_6    CAL    CAK    NAJ    CAH      149.986   20.000   3
 SM2      CONST_7  CAK    NAJ    CAH    CAG      180.000    0.000   0
 SM2      var_7    NAJ    CAH    CAG    CAE     -179.973   20.000   3
 SM2      var_8    CAH    CAG    CAE    SAD      -89.967   20.000   2
 SM2      CONST_8  CAG    CAE    CAF    CAC      180.000    0.000   0
 SM2      CONST_9  CAE    CAF    CAC    CAB        0.000    0.000   0
 SM2      CONST_10 CAG    CAE    SAD    CAB      180.000    0.000   0
 SM2      CONST_11 CAE    SAD    CAB    CAC        0.000    0.000   0
 SM2      CONST_12 SAD    CAB    CAC    CAF        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
 SM2      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
 SM2      plan-1    CAF       0.020
 SM2      plan-1    CAC       0.020
 SM2      plan-1    CAE       0.020
 SM2      plan-1    HAF       0.020
 SM2      plan-1    CAB       0.020
 SM2      plan-1    SAD       0.020
 SM2      plan-1    HAC       0.020
 SM2      plan-1    HAB       0.020
 SM2      plan-1    CAG       0.020
 SM2      plan-2    CAH       0.020
 SM2      plan-2    CAG       0.020
 SM2      plan-2    OAI       0.020
 SM2      plan-2    NAJ       0.020
 SM2      plan-2    HAJ       0.020
 SM2      plan-3    NAJ       0.020
 SM2      plan-3    CAH       0.020
 SM2      plan-3    CAK       0.020
 SM2      plan-3    HAJ       0.020
 SM2      plan-4    CAL       0.020
 SM2      plan-4    CAK       0.020
 SM2      plan-4    CAQ       0.020
 SM2      plan-4    CAM       0.020
 SM2      plan-4    CAN       0.020
 SM2      plan-4    CAS       0.020
 SM2      plan-4    CAR       0.020
 SM2      plan-4    HAQ       0.020
 SM2      plan-4    HAM       0.020
 SM2      plan-4    HAN       0.020
 SM2      plan-4    HAS       0.020
 SM2      plan-4    CAU       0.020
 SM2      plan-5    CAU       0.020
 SM2      plan-5    CAR       0.020
 SM2      plan-5    OAW       0.020
 SM2      plan-5    OAV       0.020
# ------------------------------------------------------
