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
LAF      LAF '5-FLUOROLEVULINIC ACID              ' non-polymer        15   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LAF
#
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
 LAF           F      F    F         0.000      0.000    0.000    0.000
 LAF           C5     C    CH2       0.000     -0.901    0.000    1.070
 LAF           H5C1   H    H         0.000     -0.740    0.891    1.680
 LAF           H5C2   H    H         0.000     -0.740   -0.891    1.680
 LAF           C4     C    C         0.000     -2.311    0.000    0.540
 LAF           O4     O    O         0.000     -2.508    0.000   -0.652
 LAF           C3     C    CH2       0.000     -3.476    0.000    1.494
 LAF           H3C1   H    H         0.000     -3.429    0.891    2.123
 LAF           H3C2   H    H         0.000     -3.429   -0.891    2.123
 LAF           C2     C    CH2       0.000     -4.785    0.000    0.703
 LAF           H2C1   H    H         0.000     -4.829   -0.891    0.074
 LAF           H2C2   H    H         0.000     -4.829    0.891    0.074
 LAF           C1     C    C         0.000     -5.950    0.000    1.659
 LAF           O1     O    OC       -0.500     -5.746    0.000    2.893
 LAF           OH1    O    OC       -0.500     -7.121    0.000    1.218
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
 LAF      F      n/a    C5     START
 LAF      C5     F      C4     .
 LAF      H5C1   C5     .      .
 LAF      H5C2   C5     .      .
 LAF      C4     C5     C3     .
 LAF      O4     C4     .      .
 LAF      C3     C4     C2     .
 LAF      H3C1   C3     .      .
 LAF      H3C2   C3     .      .
 LAF      C2     C3     C1     .
 LAF      H2C1   C2     .      .
 LAF      H2C2   C2     .      .
 LAF      C1     C2     OH1    .
 LAF      O1     C1     .      .
 LAF      OH1    C1     .      END
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
 LAF      C4     C5        single      1.510    0.020
 LAF      C3     C4        single      1.510    0.020
 LAF      O4     C4        double      1.220    0.020
 LAF      C5     F         single      1.370    0.020
 LAF      H5C1   C5        single      1.092    0.020
 LAF      H5C2   C5        single      1.092    0.020
 LAF      C2     C3        single      1.524    0.020
 LAF      H3C1   C3        single      1.092    0.020
 LAF      H3C2   C3        single      1.092    0.020
 LAF      C1     C2        single      1.510    0.020
 LAF      H2C1   C2        single      1.092    0.020
 LAF      H2C2   C2        single      1.092    0.020
 LAF      O1     C1        deloc       1.250    0.020
 LAF      OH1    C1        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
 LAF      F      C5     H5C1    109.500    3.000
 LAF      F      C5     H5C2    109.500    3.000
 LAF      F      C5     C4      109.500    3.000
 LAF      H5C1   C5     H5C2    107.900    3.000
 LAF      H5C1   C5     C4      109.470    3.000
 LAF      H5C2   C5     C4      109.470    3.000
 LAF      C5     C4     O4      120.500    3.000
 LAF      C5     C4     C3      120.000    3.000
 LAF      O4     C4     C3      120.500    3.000
 LAF      C4     C3     H3C1    109.470    3.000
 LAF      C4     C3     H3C2    109.470    3.000
 LAF      C4     C3     C2      109.470    3.000
 LAF      H3C1   C3     H3C2    107.900    3.000
 LAF      H3C1   C3     C2      109.470    3.000
 LAF      H3C2   C3     C2      109.470    3.000
 LAF      C3     C2     H2C1    109.470    3.000
 LAF      C3     C2     H2C2    109.470    3.000
 LAF      C3     C2     C1      109.470    3.000
 LAF      H2C1   C2     H2C2    107.900    3.000
 LAF      H2C1   C2     C1      109.470    3.000
 LAF      H2C2   C2     C1      109.470    3.000
 LAF      C2     C1     O1      118.500    3.000
 LAF      C2     C1     OH1     118.500    3.000
 LAF      O1     C1     OH1     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
 LAF      var_1    F      C5     C4     C3       180.000   20.000   3
 LAF      var_2    C5     C4     C3     C2       180.000   20.000   3
 LAF      var_3    C4     C3     C2     C1       180.000   20.000   3
 LAF      var_4    C3     C2     C1     OH1      180.000   20.000   3
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
 LAF      plan-1    C4        0.020
 LAF      plan-1    C5        0.020
 LAF      plan-1    C3        0.020
 LAF      plan-1    O4        0.020
 LAF      plan-2    C1        0.020
 LAF      plan-2    C2        0.020
 LAF      plan-2    O1        0.020
 LAF      plan-2    OH1       0.020
# ------------------------------------------------------
