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
SM4      SM4 '"(1R)-1-(2-THIOPHEN-2-YL-ACETYLAMINO' non-polymer        39  24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SM4
#
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
 SM4           OAI    O    O         0.000      0.000    0.000    0.000
 SM4           CAH    C    C         0.000     -0.027   -1.137   -0.459
 SM4           CAG    C    CH2       0.000      0.992   -2.152   -0.005
 SM4           HAG1   H    H         0.000      0.685   -3.176   -0.228
 SM4           HAG2   H    H         0.000      1.217   -2.064    1.060
 SM4           CAE    C    CR5       0.000      2.218   -1.808   -0.808
 SM4           SAD    S    S2        0.000      3.695   -1.826    0.061
 SM4           CAB    C    CR15      0.000      4.652   -1.363   -1.314
 SM4           HAB    H    H         0.000      5.726   -1.220   -1.327
 SM4           CAC    C    CR15      0.000      3.788   -1.209   -2.397
 SM4           HAC    H    H         0.000      4.142   -0.927   -3.381
 SM4           CAF    C    CR15      0.000      2.445   -1.441   -2.132
 SM4           HAF    H    H         0.000      1.661   -1.348   -2.873
 SM4           N      N    NH1       0.000     -0.875   -1.591   -1.392
 SM4           HN     H    H         0.000     -0.790   -2.552   -1.692
 SM4           CAK    C    CH1       0.000     -1.916   -0.766   -1.994
 SM4           HAK    H    H         0.000     -2.479   -0.236   -1.213
 SM4           B      B    B         0.000     -2.916   -1.643   -2.904
 SM4           OAO    O    OH1       0.000     -2.307   -2.882   -3.553
 SM4           HOAO   H    H         0.000     -2.395   -3.019   -4.505
 SM4           OAT    O    OH1       0.000     -3.832   -0.872   -3.873
 SM4           HOAT   H    H         0.000     -3.914    0.090   -3.802
 SM4           CAL    C    CR6       0.000     -1.216    0.206   -2.870
 SM4           CAQ    C    CR16      0.000     -0.300   -0.234   -3.844
 SM4           HAQ    H    H         0.000     -0.100   -1.292   -3.956
 SM4           CAM    C    CR16      0.000     -1.480    1.559   -2.717
 SM4           HAM    H    H         0.000     -2.189    1.896   -1.971
 SM4           CAN    C    CR16      0.000     -0.829    2.479   -3.529
 SM4           HAN    H    H         0.000     -1.028    3.537   -3.412
 SM4           CAS    C    CR16      0.000      0.081    2.047   -4.494
 SM4           HAS    H    H         0.000      0.583    2.776   -5.117
 SM4           CAR    C    CR6       0.000      0.355    0.689   -4.669
 SM4           CAU    C    C1        0.000      1.328    0.242   -5.705
 SM4           HAU    H    H         0.000      1.529   -0.809   -5.828
 SM4           C21    C    C1        0.000      1.956    1.131   -6.488
 SM4           H21    H    H         0.000      1.717    2.174   -6.365
 SM4           C22    C    C         0.000      2.962    0.759   -7.515
 SM4           O24    O    OC       -0.500      3.787   -0.152   -7.280
 SM4           O23    O    OC       -0.500      2.968    1.381   -8.600
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
 SM4      OAI    n/a    CAH    START
 SM4      CAH    OAI    N      .
 SM4      CAG    CAH    CAE    .
 SM4      HAG1   CAG    .      .
 SM4      HAG2   CAG    .      .
 SM4      CAE    CAG    SAD    .
 SM4      SAD    CAE    CAB    .
 SM4      CAB    SAD    CAC    .
 SM4      HAB    CAB    .      .
 SM4      CAC    CAB    CAF    .
 SM4      HAC    CAC    .      .
 SM4      CAF    CAC    HAF    .
 SM4      HAF    CAF    .      .
 SM4      N      CAH    CAK    .
 SM4      HN     N      .      .
 SM4      CAK    N      CAL    .
 SM4      HAK    CAK    .      .
 SM4      B      CAK    OAT    .
 SM4      OAO    B      HOAO   .
 SM4      HOAO   OAO    .      .
 SM4      OAT    B      HOAT   .
 SM4      HOAT   OAT    .      .
 SM4      CAL    CAK    CAM    .
 SM4      CAQ    CAL    HAQ    .
 SM4      HAQ    CAQ    .      .
 SM4      CAM    CAL    CAN    .
 SM4      HAM    CAM    .      .
 SM4      CAN    CAM    CAS    .
 SM4      HAN    CAN    .      .
 SM4      CAS    CAN    CAR    .
 SM4      HAS    CAS    .      .
 SM4      CAR    CAS    CAU    .
 SM4      CAU    CAR    C21    .
 SM4      HAU    CAU    .      .
 SM4      C21    CAU    C22    .
 SM4      H21    C21    .      .
 SM4      C22    C21    O23    .
 SM4      O24    C22    .      .
 SM4      O23    C22    .      END
 SM4      CAR    CAQ    .    ADD
 SM4      CAE    CAF    .    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
 SM4      O24    C22       deloc       1.250    0.020
 SM4      O23    C22       deloc       1.250    0.020
 SM4      C22    C21       single      1.475    0.020
 SM4      C21    CAU       double      1.330    0.020
 SM4      H21    C21       single      1.077    0.020
 SM4      CAU    CAR       single      1.480    0.020
 SM4      HAU    CAU       single      1.077    0.020
 SM4      CAR    CAS       double      1.390    0.020
 SM4      CAR    CAQ       single      1.390    0.020
 SM4      CAQ    CAL       double      1.390    0.020
 SM4      HAQ    CAQ       single      1.083    0.020
 SM4      CAS    CAN       single      1.390    0.020
 SM4      HAS    CAS       single      1.083    0.020
 SM4      CAN    CAM       double      1.390    0.020
 SM4      HAN    CAN       single      1.083    0.020
 SM4      CAM    CAL       single      1.390    0.020
 SM4      HAM    CAM       single      1.083    0.020
 SM4      CAL    CAK       single      1.480    0.020
 SM4      B      CAK       single      1.600    0.020
 SM4      CAK    N         single      1.450    0.020
 SM4      HAK    CAK       single      1.099    0.020
 SM4      OAT    B         single      1.535    0.020
 SM4      OAO    B         single      1.535    0.020
 SM4      HOAT   OAT       single      0.967    0.020
 SM4      HOAO   OAO       single      0.967    0.020
 SM4      N      CAH       single      1.330    0.020
 SM4      HN     N         single      1.010    0.020
 SM4      CAH    OAI       double      1.220    0.020
 SM4      CAG    CAH       single      1.510    0.020
 SM4      CAE    CAG       single      1.510    0.020
 SM4      HAG1   CAG       single      1.092    0.020
 SM4      HAG2   CAG       single      1.092    0.020
 SM4      CAE    CAF       double      1.387    0.020
 SM4      SAD    CAE       single      1.745    0.020
 SM4      CAF    CAC       single      1.380    0.020
 SM4      HAF    CAF       single      1.083    0.020
 SM4      CAC    CAB       double      1.380    0.020
 SM4      HAC    CAC       single      1.083    0.020
 SM4      CAB    SAD       single      1.745    0.020
 SM4      HAB    CAB       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
 SM4      OAI    CAH    CAG     120.500    3.000
 SM4      OAI    CAH    N       123.000    3.000
 SM4      CAG    CAH    N       116.500    3.000
 SM4      CAH    CAG    HAG1    109.470    3.000
 SM4      CAH    CAG    HAG2    109.470    3.000
 SM4      CAH    CAG    CAE     109.500    3.000
 SM4      HAG1   CAG    HAG2    107.900    3.000
 SM4      HAG1   CAG    CAE     109.470    3.000
 SM4      HAG2   CAG    CAE     109.470    3.000
 SM4      CAG    CAE    SAD     108.000    3.000
 SM4      CAG    CAE    CAF     126.000    3.000
 SM4      SAD    CAE    CAF     108.000    3.000
 SM4      CAE    SAD    CAB      94.064    3.000
 SM4      SAD    CAB    HAB     108.000    3.000
 SM4      SAD    CAB    CAC     108.000    3.000
 SM4      HAB    CAB    CAC     126.000    3.000
 SM4      CAB    CAC    HAC     126.000    3.000
 SM4      CAB    CAC    CAF     108.000    3.000
 SM4      HAC    CAC    CAF     126.000    3.000
 SM4      CAC    CAF    HAF     126.000    3.000
 SM4      CAC    CAF    CAE     108.000    3.000
 SM4      HAF    CAF    CAE     126.000    3.000
 SM4      CAH    N      HN      120.000    3.000
 SM4      CAH    N      CAK     121.500    3.000
 SM4      HN     N      CAK     118.500    3.000
 SM4      N      CAK    HAK     108.550    3.000
 SM4      N      CAK    B       109.500    3.000
 SM4      N      CAK    CAL     109.470    3.000
 SM4      HAK    CAK    B       109.470    3.000
 SM4      HAK    CAK    CAL     109.470    3.000
 SM4      B      CAK    CAL     109.500    3.000
 SM4      CAK    B      OAO     120.000    3.000
 SM4      CAK    B      OAT     120.000    3.000
 SM4      OAO    B      OAT     120.000    3.000
 SM4      B      OAO    HOAO    120.000    3.000
 SM4      B      OAT    HOAT    120.000    3.000
 SM4      CAK    CAL    CAQ     120.000    3.000
 SM4      CAK    CAL    CAM     120.000    3.000
 SM4      CAQ    CAL    CAM     120.000    3.000
 SM4      CAL    CAQ    HAQ     120.000    3.000
 SM4      CAL    CAQ    CAR     120.000    3.000
 SM4      HAQ    CAQ    CAR     120.000    3.000
 SM4      CAL    CAM    HAM     120.000    3.000
 SM4      CAL    CAM    CAN     120.000    3.000
 SM4      HAM    CAM    CAN     120.000    3.000
 SM4      CAM    CAN    HAN     120.000    3.000
 SM4      CAM    CAN    CAS     120.000    3.000
 SM4      HAN    CAN    CAS     120.000    3.000
 SM4      CAN    CAS    HAS     120.000    3.000
 SM4      CAN    CAS    CAR     120.000    3.000
 SM4      HAS    CAS    CAR     120.000    3.000
 SM4      CAS    CAR    CAU     120.000    3.000
 SM4      CAS    CAR    CAQ     120.000    3.000
 SM4      CAU    CAR    CAQ     120.000    3.000
 SM4      CAR    CAU    HAU     120.000    3.000
 SM4      CAR    CAU    C21     120.000    3.000
 SM4      HAU    CAU    C21     120.000    3.000
 SM4      CAU    C21    H21     120.000    3.000
 SM4      CAU    C21    C22     120.000    3.000
 SM4      H21    C21    C22     120.000    3.000
 SM4      C21    C22    O24     120.000    3.000
 SM4      C21    C22    O23     120.000    3.000
 SM4      O24    C22    O23     123.000    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
 SM4      var_1    OAI    CAH    CAG    CAE      -79.982   20.000   3
 SM4      var_2    CAH    CAG    CAE    SAD      136.920   20.000   2
 SM4      CONST_1  CAG    CAE    CAF    CAC      180.000    0.000   0
 SM4      CONST_2  CAG    CAE    SAD    CAB      180.000    0.000   0
 SM4      CONST_3  CAE    SAD    CAB    CAC        0.000    0.000   0
 SM4      CONST_4  SAD    CAB    CAC    CAF        0.000    0.000   0
 SM4      CONST_5  CAB    CAC    CAF    CAE        0.000    0.000   0
 SM4      CONST_6  OAI    CAH    N      CAK        0.000    0.000   0
 SM4      var_3    CAH    N      CAK    CAL       71.001   20.000   3
 SM4      var_4    N      CAK    B      OAT     -164.957   20.000   1
 SM4      var_5    CAK    B      OAO    HOAO    -127.412   20.000   1
 SM4      var_6    CAK    B      OAT    HOAT     -11.530   20.000   1
 SM4      var_7    N      CAK    CAL    CAM     -127.196   20.000   1
 SM4      CONST_7  CAK    CAL    CAQ    CAR      180.000    0.000   0
 SM4      CONST_8  CAK    CAL    CAM    CAN      180.000    0.000   0
 SM4      CONST_9  CAL    CAM    CAN    CAS        0.000    0.000   0
 SM4      CONST_10 CAM    CAN    CAS    CAR        0.000    0.000   0
 SM4      CONST_11 CAN    CAS    CAR    CAU      180.000    0.000   0
 SM4      CONST_12 CAS    CAR    CAQ    CAL        0.000    0.000   0
 SM4      var_8    CAS    CAR    CAU    C21       -0.053   20.000   1
 SM4      CONST_13 CAR    CAU    C21    C22      178.291    0.000   0
 SM4      var_9    CAU    C21    C22    O23      141.614   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
 SM4      chir_01  CAK    CAL    B      N         negativ
 SM4      chir_02  B      CAK    OAT    OAO       negativ
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
 SM4      plan-1    C22       0.020
 SM4      plan-1    O24       0.020
 SM4      plan-1    O23       0.020
 SM4      plan-1    C21       0.020
 SM4      plan-1    H21       0.020
 SM4      plan-2    C21       0.020
 SM4      plan-2    C22       0.020
 SM4      plan-2    CAU       0.020
 SM4      plan-2    H21       0.020
 SM4      plan-2    CAR       0.020
 SM4      plan-2    HAU       0.020
 SM4      plan-3    CAR       0.020
 SM4      plan-3    CAU       0.020
 SM4      plan-3    CAQ       0.020
 SM4      plan-3    CAS       0.020
 SM4      plan-3    CAN       0.020
 SM4      plan-3    CAM       0.020
 SM4      plan-3    CAL       0.020
 SM4      plan-3    HAQ       0.020
 SM4      plan-3    HAS       0.020
 SM4      plan-3    HAN       0.020
 SM4      plan-3    HAM       0.020
 SM4      plan-3    CAK       0.020
 SM4      plan-3    HAU       0.020
 SM4      plan-4    N         0.020
 SM4      plan-4    CAK       0.020
 SM4      plan-4    CAH       0.020
 SM4      plan-4    HN        0.020
 SM4      plan-5    CAH       0.020
 SM4      plan-5    N         0.020
 SM4      plan-5    OAI       0.020
 SM4      plan-5    CAG       0.020
 SM4      plan-5    HN        0.020
 SM4      plan-6    CAE       0.020
 SM4      plan-6    CAG       0.020
 SM4      plan-6    CAF       0.020
 SM4      plan-6    SAD       0.020
 SM4      plan-6    CAC       0.020
 SM4      plan-6    CAB       0.020
 SM4      plan-6    HAF       0.020
 SM4      plan-6    HAC       0.020
 SM4      plan-6    HAB       0.020
# ------------------------------------------------------
