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
SRO      SRO 'SEROTONIN                           ' non-polymer        25  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SRO
#
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
 SRO           OH     O    OH1       0.000      0.000    0.000    0.000
 SRO           HOH    H    H         0.000      0.338   -0.171    0.890
 SRO           CZ3    C    CR6       0.000     -1.337   -0.247   -0.032
 SRO           CE3    C    CR16      0.000     -2.230    0.766    0.252
 SRO           HE3    H    H         0.000     -1.869    1.756    0.504
 SRO           CD2    C    CR56      0.000     -3.602    0.508    0.213
 SRO           CE2    C    CR56      0.000     -4.066   -0.782   -0.104
 SRO           CZ2    C    CR16      0.000     -3.149   -1.791   -0.382
 SRO           HZ2    H    H         0.000     -3.497   -2.786   -0.629
 SRO           CH2    C    CR16      0.000     -1.799   -1.524   -0.345
 SRO           HH2    H    H         0.000     -1.090   -2.313   -0.561
 SRO           CG     C    CR5       0.000     -4.797    1.321    0.449
 SRO           CD1    C    CR15      0.000     -5.859    0.520    0.270
 SRO           HD1    H    H         0.000     -6.893    0.827    0.372
 SRO           NE1    N    NR15      0.000     -5.443   -0.741   -0.060
 SRO           HNE1   H    H         0.000     -6.071   -1.547   -0.250
 SRO           CB     C    CH2       0.000     -4.828    2.781    0.819
 SRO           HB1    H    H         0.000     -3.980    3.009    1.468
 SRO           HB2    H    H         0.000     -5.758    3.002    1.347
 SRO           CA     C    CH2       0.000     -4.745    3.632   -0.449
 SRO           HA1    H    H         0.000     -5.594    3.402   -1.097
 SRO           HA2    H    H         0.000     -3.815    3.409   -0.976
 SRO           NZ     N    NH2       0.000     -4.776    5.055   -0.087
 SRO           HNZ2   H    H         0.000     -5.479    5.669   -0.482
 SRO           HNZ1   H    H         0.000     -4.094    5.433    0.560
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
 SRO      OH     n/a    CZ3    START
 SRO      HOH    OH     .      .
 SRO      CZ3    OH     CE3    .
 SRO      CE3    CZ3    CD2    .
 SRO      HE3    CE3    .      .
 SRO      CD2    CE3    CG     .
 SRO      CE2    CD2    CZ2    .
 SRO      CZ2    CE2    CH2    .
 SRO      HZ2    CZ2    .      .
 SRO      CH2    CZ2    HH2    .
 SRO      HH2    CH2    .      .
 SRO      CG     CD2    CB     .
 SRO      CD1    CG     NE1    .
 SRO      HD1    CD1    .      .
 SRO      NE1    CD1    HNE1   .
 SRO      HNE1   NE1    .      .
 SRO      CB     CG     CA     .
 SRO      HB1    CB     .      .
 SRO      HB2    CB     .      .
 SRO      CA     CB     NZ     .
 SRO      HA1    CA     .      .
 SRO      HA2    CA     .      .
 SRO      NZ     CA     HNZ1   .
 SRO      HNZ2   NZ     .      .
 SRO      HNZ1   NZ     .      END
 SRO      CZ3    CH2    .    ADD
 SRO      CE2    NE1    .    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
 SRO      CZ3    OH        single      1.362    0.020
 SRO      HOH    OH        single      0.967    0.020
 SRO      CE3    CZ3       double      1.390    0.020
 SRO      CZ3    CH2       single      1.390    0.020
 SRO      CH2    CZ2       double      1.390    0.020
 SRO      HH2    CH2       single      1.083    0.020
 SRO      CZ2    CE2       single      1.390    0.020
 SRO      HZ2    CZ2       single      1.083    0.020
 SRO      CE2    NE1       single      1.340    0.020
 SRO      CE2    CD2       double      1.490    0.020
 SRO      NE1    CD1       single      1.350    0.020
 SRO      HNE1   NE1       single      1.040    0.020
 SRO      CD1    CG        double      1.387    0.020
 SRO      HD1    CD1       single      1.083    0.020
 SRO      CB     CG        single      1.510    0.020
 SRO      CG     CD2       single      1.490    0.020
 SRO      CD2    CE3       single      1.390    0.020
 SRO      HE3    CE3       single      1.083    0.020
 SRO      CA     CB        single      1.524    0.020
 SRO      HB1    CB        single      1.092    0.020
 SRO      HB2    CB        single      1.092    0.020
 SRO      NZ     CA        single      1.450    0.020
 SRO      HA1    CA        single      1.092    0.020
 SRO      HA2    CA        single      1.092    0.020
 SRO      HNZ1   NZ        single      1.010    0.020
 SRO      HNZ2   NZ        single      1.010    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
 SRO      HOH    OH     CZ3     109.470    3.000
 SRO      OH     CZ3    CE3     120.000    3.000
 SRO      OH     CZ3    CH2     120.000    3.000
 SRO      CE3    CZ3    CH2     120.000    3.000
 SRO      CZ3    CE3    HE3     120.000    3.000
 SRO      CZ3    CE3    CD2     120.000    3.000
 SRO      HE3    CE3    CD2     120.000    3.000
 SRO      CE3    CD2    CE2     120.000    3.000
 SRO      CE3    CD2    CG      126.000    3.000
 SRO      CE2    CD2    CG      108.000    3.000
 SRO      CD2    CE2    CZ2     120.000    3.000
 SRO      CD2    CE2    NE1     108.000    3.000
 SRO      CZ2    CE2    NE1     132.000    3.000
 SRO      CE2    CZ2    HZ2     120.000    3.000
 SRO      CE2    CZ2    CH2     120.000    3.000
 SRO      HZ2    CZ2    CH2     120.000    3.000
 SRO      CZ2    CH2    HH2     120.000    3.000
 SRO      CZ2    CH2    CZ3     120.000    3.000
 SRO      HH2    CH2    CZ3     120.000    3.000
 SRO      CD2    CG     CD1     108.000    3.000
 SRO      CD2    CG     CB      126.000    3.000
 SRO      CD1    CG     CB      126.000    3.000
 SRO      CG     CD1    HD1     126.000    3.000
 SRO      CG     CD1    NE1     108.000    3.000
 SRO      HD1    CD1    NE1     126.000    3.000
 SRO      CD1    NE1    HNE1    126.000    3.000
 SRO      CD1    NE1    CE2     108.000    3.000
 SRO      HNE1   NE1    CE2     126.000    3.000
 SRO      CG     CB     HB1     109.470    3.000
 SRO      CG     CB     HB2     109.470    3.000
 SRO      CG     CB     CA      109.470    3.000
 SRO      HB1    CB     HB2     107.900    3.000
 SRO      HB1    CB     CA      109.470    3.000
 SRO      HB2    CB     CA      109.470    3.000
 SRO      CB     CA     HA1     109.470    3.000
 SRO      CB     CA     HA2     109.470    3.000
 SRO      CB     CA     NZ      109.470    3.000
 SRO      HA1    CA     HA2     107.900    3.000
 SRO      HA1    CA     NZ      109.470    3.000
 SRO      HA2    CA     NZ      109.470    3.000
 SRO      CA     NZ     HNZ2    120.000    3.000
 SRO      CA     NZ     HNZ1    120.000    3.000
 SRO      HNZ2   NZ     HNZ1    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
 SRO      var_1    HOH    OH     CZ3    CE3       90.033   20.000   1
 SRO      CONST_1  OH     CZ3    CH2    CZ2      180.000    0.000   0
 SRO      CONST_2  OH     CZ3    CE3    CD2      180.000    0.000   0
 SRO      CONST_3  CZ3    CE3    CD2    CG       180.000    0.000   0
 SRO      CONST_4  CE3    CD2    CE2    CZ2        0.000    0.000   0
 SRO      CONST_5  CD2    CE2    NE1    CD1        0.000    0.000   0
 SRO      CONST_6  CD2    CE2    CZ2    CH2        0.000    0.000   0
 SRO      CONST_7  CE2    CZ2    CH2    CZ3        0.000    0.000   0
 SRO      CONST_8  CE3    CD2    CG     CB         0.000    0.000   0
 SRO      CONST_9  CD2    CG     CD1    NE1        0.000    0.000   0
 SRO      CONST_10 CG     CD1    NE1    CE2        0.000    0.000   0
 SRO      var_2    CD2    CG     CB     CA        84.905   20.000   2
 SRO      var_3    CG     CB     CA     NZ       179.990   20.000   3
 SRO      var_4    CB     CA     NZ     HNZ1      56.084   20.000   1
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
 SRO      plan-1    CZ3       0.020
 SRO      plan-1    OH        0.020
 SRO      plan-1    CH2       0.020
 SRO      plan-1    CE3       0.020
 SRO      plan-1    CZ2       0.020
 SRO      plan-1    HH2       0.020
 SRO      plan-1    CE2       0.020
 SRO      plan-1    HZ2       0.020
 SRO      plan-1    NE1       0.020
 SRO      plan-1    CD2       0.020
 SRO      plan-1    CD1       0.020
 SRO      plan-1    CG        0.020
 SRO      plan-1    HNE1      0.020
 SRO      plan-1    HD1       0.020
 SRO      plan-1    CB        0.020
 SRO      plan-1    HE3       0.020
 SRO      plan-2    NZ        0.020
 SRO      plan-2    CA        0.020
 SRO      plan-2    HNZ1      0.020
 SRO      plan-2    HNZ2      0.020
# ------------------------------------------------------
