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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
# ------------------------------------------------------
|
