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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
IAC IAC '1H-INDOL-3-YLACETIC ACID ' non-polymer 21 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IAC
#
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
IAC O3 O OC -0.500 0.000 0.000 0.000
IAC C18 C C 0.000 0.298 -0.225 -1.194
IAC O2 O OC -0.500 1.371 0.152 -1.715
IAC C17 C CH2 0.000 -0.612 -0.935 -2.173
IAC H171 H H 0.000 -0.065 -1.775 -2.604
IAC H172 H H 0.000 -0.881 -0.232 -2.964
IAC C7 C CR5 0.000 -1.837 -1.429 -1.515
IAC C1 C CR56 0.000 -3.065 -0.722 -1.368
IAC C8 C CR15 0.000 -1.994 -2.665 -0.932
IAC H8 H H 0.000 -1.242 -3.442 -0.875
IAC N N NR15 0.000 -3.268 -2.739 -0.435
IAC HN H H 0.000 -3.667 -3.561 0.062
IAC C C CR56 0.000 -3.945 -1.567 -0.688
IAC C5 C CR16 0.000 -5.254 -1.192 -0.368
IAC H5 H H 0.000 -5.917 -1.865 0.162
IAC C4 C CR16 0.000 -5.676 0.082 -0.757
IAC H4 H H 0.000 -6.684 0.404 -0.526
IAC C3 C CR16 0.000 -4.819 0.946 -1.436
IAC H3 H H 0.000 -5.169 1.929 -1.725
IAC C2 C CR16 0.000 -3.511 0.558 -1.750
IAC H2 H H 0.000 -2.851 1.234 -2.279
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
IAC O3 n/a C18 START
IAC C18 O3 C17 .
IAC O2 C18 . .
IAC C17 C18 C7 .
IAC H171 C17 . .
IAC H172 C17 . .
IAC C7 C17 C8 .
IAC C1 C7 . .
IAC C8 C7 N .
IAC H8 C8 . .
IAC N C8 C .
IAC HN N . .
IAC C N C5 .
IAC C5 C C4 .
IAC H5 C5 . .
IAC C4 C5 C3 .
IAC H4 C4 . .
IAC C3 C4 C2 .
IAC H3 C3 . .
IAC C2 C3 H2 .
IAC H2 C2 . END
IAC C C1 . ADD
IAC C1 C2 . 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
IAC C N single 1.340 0.020
IAC C C1 double 1.490 0.020
IAC C5 C single 1.390 0.020
IAC C1 C7 single 1.490 0.020
IAC C1 C2 single 1.390 0.020
IAC C2 C3 double 1.390 0.020
IAC H2 C2 single 1.083 0.020
IAC C3 C4 single 1.390 0.020
IAC H3 C3 single 1.083 0.020
IAC C4 C5 double 1.390 0.020
IAC H4 C4 single 1.083 0.020
IAC H5 C5 single 1.083 0.020
IAC C7 C17 single 1.510 0.020
IAC C8 C7 double 1.387 0.020
IAC N C8 single 1.350 0.020
IAC H8 C8 single 1.083 0.020
IAC C17 C18 single 1.510 0.020
IAC H171 C17 single 1.092 0.020
IAC H172 C17 single 1.092 0.020
IAC C18 O3 deloc 1.250 0.020
IAC O2 C18 deloc 1.250 0.020
IAC HN N single 1.040 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
IAC O3 C18 O2 123.000 3.000
IAC O3 C18 C17 118.500 3.000
IAC O2 C18 C17 118.500 3.000
IAC C18 C17 H171 109.470 3.000
IAC C18 C17 H172 109.470 3.000
IAC C18 C17 C7 109.500 3.000
IAC H171 C17 H172 107.900 3.000
IAC H171 C17 C7 109.470 3.000
IAC H172 C17 C7 109.470 3.000
IAC C17 C7 C1 126.000 3.000
IAC C17 C7 C8 126.000 3.000
IAC C1 C7 C8 108.000 3.000
IAC C7 C1 C 108.000 3.000
IAC C7 C1 C2 126.000 3.000
IAC C C1 C2 120.000 3.000
IAC C7 C8 H8 126.000 3.000
IAC C7 C8 N 108.000 3.000
IAC H8 C8 N 126.000 3.000
IAC C8 N HN 126.000 3.000
IAC C8 N C 108.000 3.000
IAC HN N C 126.000 3.000
IAC N C C5 132.000 3.000
IAC N C C1 108.000 3.000
IAC C5 C C1 120.000 3.000
IAC C C5 H5 120.000 3.000
IAC C C5 C4 120.000 3.000
IAC H5 C5 C4 120.000 3.000
IAC C5 C4 H4 120.000 3.000
IAC C5 C4 C3 120.000 3.000
IAC H4 C4 C3 120.000 3.000
IAC C4 C3 H3 120.000 3.000
IAC C4 C3 C2 120.000 3.000
IAC H3 C3 C2 120.000 3.000
IAC C3 C2 H2 120.000 3.000
IAC C3 C2 C1 120.000 3.000
IAC H2 C2 C1 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
IAC var_1 O3 C18 C17 C7 -4.981 20.000 3
IAC var_2 C18 C17 C7 C8 -90.020 20.000 2
IAC CONST_1 C17 C7 C1 C 180.000 0.000 0
IAC CONST_2 C7 C1 C2 C3 180.000 0.000 0
IAC CONST_3 C17 C7 C8 N 180.000 0.000 0
IAC CONST_4 C7 C8 N C 0.000 0.000 0
IAC CONST_5 C8 N C C5 180.000 0.000 0
IAC CONST_6 N C C1 C7 0.000 0.000 0
IAC CONST_7 N C C5 C4 180.000 0.000 0
IAC CONST_8 C C5 C4 C3 0.000 0.000 0
IAC CONST_9 C5 C4 C3 C2 0.000 0.000 0
IAC CONST_10 C4 C3 C2 C1 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
IAC plan-1 C 0.020
IAC plan-1 C1 0.020
IAC plan-1 C5 0.020
IAC plan-1 N 0.020
IAC plan-1 C7 0.020
IAC plan-1 C8 0.020
IAC plan-1 C2 0.020
IAC plan-1 C3 0.020
IAC plan-1 H2 0.020
IAC plan-1 C4 0.020
IAC plan-1 H3 0.020
IAC plan-1 H4 0.020
IAC plan-1 H5 0.020
IAC plan-1 C17 0.020
IAC plan-1 H8 0.020
IAC plan-1 HN 0.020
IAC plan-2 C18 0.020
IAC plan-2 C17 0.020
IAC plan-2 O2 0.020
IAC plan-2 O3 0.020
# ------------------------------------------------------
|
