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
SGI      SGI '3-(4-hydroxyphenyl)propanamide      ' non-polymer        23  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SGI
#
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
 SGI           O      O    O         0.000      0.000    0.000    0.000
 SGI           C      C    C         0.000     -0.584   -0.010   -1.063
 SGI           N      N    NH2       0.000      0.114   -0.025   -2.215
 SGI           HN2    H    H         0.000     -0.369   -0.033   -3.106
 SGI           HN1    H    H         0.000      1.127   -0.029   -2.199
 SGI           CA     C    CH2       0.000     -2.091   -0.009   -1.094
 SGI           HA1    H    H         0.000     -2.444   -0.905   -1.610
 SGI           HA2    H    H         0.000     -2.443    0.878   -1.625
 SGI           CB     C    CH2       0.000     -2.631    0.003    0.338
 SGI           HB1    H    H         0.000     -2.276    0.899    0.852
 SGI           HB2    H    H         0.000     -2.276   -0.884    0.867
 SGI           CG     C    CR6       0.000     -4.137    0.002    0.307
 SGI           CD2    C    CR16      0.000     -4.827    1.201    0.288
 SGI           HD2    H    H         0.000     -4.284    2.138    0.299
 SGI           CE2    C    CR16      0.000     -6.208    1.203    0.253
 SGI           HE2    H    H         0.000     -6.748    2.142    0.229
 SGI           CZ     C    CR6       0.000     -6.903    0.003    0.249
 SGI           OH     O    OH1       0.000     -8.261    0.003    0.221
 SGI           HOH    H    H         0.000     -8.602    0.010    1.126
 SGI           CE1    C    CR16      0.000     -6.209   -1.198    0.273
 SGI           HE1    H    H         0.000     -6.749   -2.136    0.270
 SGI           CD1    C    CR16      0.000     -4.827   -1.195    0.303
 SGI           HD1    H    H         0.000     -4.285   -2.132    0.323
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
 SGI      O      n/a    C      START
 SGI      C      O      CA     .
 SGI      N      C      HN1    .
 SGI      HN2    N      .      .
 SGI      HN1    N      .      .
 SGI      CA     C      CB     .
 SGI      HA1    CA     .      .
 SGI      HA2    CA     .      .
 SGI      CB     CA     CG     .
 SGI      HB1    CB     .      .
 SGI      HB2    CB     .      .
 SGI      CG     CB     CD2    .
 SGI      CD2    CG     CE2    .
 SGI      HD2    CD2    .      .
 SGI      CE2    CD2    CZ     .
 SGI      HE2    CE2    .      .
 SGI      CZ     CE2    CE1    .
 SGI      OH     CZ     HOH    .
 SGI      HOH    OH     .      .
 SGI      CE1    CZ     CD1    .
 SGI      HE1    CE1    .      .
 SGI      CD1    CE1    HD1    .
 SGI      HD1    CD1    .      END
 SGI      CG     CD1    .    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
 SGI      C      O         double      1.220    0.020
 SGI      N      C         single      1.332    0.020
 SGI      CA     C         single      1.510    0.020
 SGI      CB     CA        single      1.524    0.020
 SGI      CG     CB        single      1.511    0.020
 SGI      CG     CD1       double      1.390    0.020
 SGI      CD2    CG        single      1.390    0.020
 SGI      CD1    CE1       single      1.390    0.020
 SGI      CE1    CZ        double      1.390    0.020
 SGI      OH     CZ        single      1.362    0.020
 SGI      CZ     CE2       single      1.390    0.020
 SGI      CE2    CD2       double      1.390    0.020
 SGI      HN1    N         single      1.010    0.020
 SGI      HN2    N         single      1.010    0.020
 SGI      HA1    CA        single      1.092    0.020
 SGI      HA2    CA        single      1.092    0.020
 SGI      HB1    CB        single      1.092    0.020
 SGI      HB2    CB        single      1.092    0.020
 SGI      HD1    CD1       single      1.083    0.020
 SGI      HE1    CE1       single      1.083    0.020
 SGI      HOH    OH        single      0.967    0.020
 SGI      HE2    CE2       single      1.083    0.020
 SGI      HD2    CD2       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
 SGI      O      C      N       123.000    3.000
 SGI      O      C      CA      120.500    3.000
 SGI      N      C      CA      116.500    3.000
 SGI      C      N      HN2     120.000    3.000
 SGI      C      N      HN1     120.000    3.000
 SGI      HN2    N      HN1     120.000    3.000
 SGI      C      CA     HA1     109.470    3.000
 SGI      C      CA     HA2     109.470    3.000
 SGI      C      CA     CB      109.470    3.000
 SGI      HA1    CA     HA2     107.900    3.000
 SGI      HA1    CA     CB      109.470    3.000
 SGI      HA2    CA     CB      109.470    3.000
 SGI      CA     CB     HB1     109.470    3.000
 SGI      CA     CB     HB2     109.470    3.000
 SGI      CA     CB     CG      109.470    3.000
 SGI      HB1    CB     HB2     107.900    3.000
 SGI      HB1    CB     CG      109.470    3.000
 SGI      HB2    CB     CG      109.470    3.000
 SGI      CB     CG     CD2     120.000    3.000
 SGI      CB     CG     CD1     120.000    3.000
 SGI      CD2    CG     CD1     120.000    3.000
 SGI      CG     CD2    HD2     120.000    3.000
 SGI      CG     CD2    CE2     120.000    3.000
 SGI      HD2    CD2    CE2     120.000    3.000
 SGI      CD2    CE2    HE2     120.000    3.000
 SGI      CD2    CE2    CZ      120.000    3.000
 SGI      HE2    CE2    CZ      120.000    3.000
 SGI      CE2    CZ     OH      120.000    3.000
 SGI      CE2    CZ     CE1     120.000    3.000
 SGI      OH     CZ     CE1     120.000    3.000
 SGI      CZ     OH     HOH     109.470    3.000
 SGI      CZ     CE1    HE1     120.000    3.000
 SGI      CZ     CE1    CD1     120.000    3.000
 SGI      HE1    CE1    CD1     120.000    3.000
 SGI      CE1    CD1    HD1     120.000    3.000
 SGI      CE1    CD1    CG      120.000    3.000
 SGI      HD1    CD1    CG      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
 SGI      CONST_1  O      C      N      HN1        0.000    0.000   0
 SGI      var_1    O      C      CA     CB        -0.057   20.000   3
 SGI      var_2    C      CA     CB     CG      -179.959   20.000   3
 SGI      var_3    CA     CB     CG     CD2      -90.241   20.000   2
 SGI      CONST_2  CB     CG     CD1    CE1      180.000    0.000   0
 SGI      CONST_3  CB     CG     CD2    CE2      180.000    0.000   0
 SGI      CONST_4  CG     CD2    CE2    CZ         0.000    0.000   0
 SGI      CONST_5  CD2    CE2    CZ     CE1        0.000    0.000   0
 SGI      var_4    CE2    CZ     OH     HOH      -90.030   20.000   1
 SGI      CONST_6  CE2    CZ     CE1    CD1        0.000    0.000   0
 SGI      CONST_7  CZ     CE1    CD1    CG         0.000    0.000   0
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
 SGI      plan-1    C         0.020
 SGI      plan-1    O         0.020
 SGI      plan-1    N         0.020
 SGI      plan-1    CA        0.020
 SGI      plan-1    HN2       0.020
 SGI      plan-1    HN1       0.020
 SGI      plan-2    N         0.020
 SGI      plan-2    C         0.020
 SGI      plan-2    HN1       0.020
 SGI      plan-2    HN2       0.020
 SGI      plan-3    CG        0.020
 SGI      plan-3    CB        0.020
 SGI      plan-3    CD1       0.020
 SGI      plan-3    CD2       0.020
 SGI      plan-3    CE1       0.020
 SGI      plan-3    CZ        0.020
 SGI      plan-3    CE2       0.020
 SGI      plan-3    HD1       0.020
 SGI      plan-3    HE1       0.020
 SGI      plan-3    OH        0.020
 SGI      plan-3    HE2       0.020
 SGI      plan-3    HD2       0.020
# ------------------------------------------------------
