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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
2FX 2FX '1-benzothiophen-2-ylacetic acid ' non-polymer 20 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2FX
#
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
2FX O3 O OC -0.500 0.000 0.000 0.000
2FX C2 C C 0.000 -0.309 0.069 1.210
2FX O1 O OC -0.500 0.586 0.152 2.081
2FX C13 C CH2 0.000 -1.759 0.052 1.619
2FX H13 H H 0.000 -1.996 0.973 2.156
2FX H13A H H 0.000 -1.943 -0.805 2.271
2FX C4 C CR5 0.000 -2.626 -0.053 0.392
2FX S12 S S2 0.000 -3.244 1.323 -0.503
2FX C11 C CR56 0.000 -4.068 0.287 -1.661
2FX C6 C CR56 0.000 -3.854 -1.054 -1.328
2FX C5 C CR15 0.000 -3.022 -1.191 -0.144
2FX H5 H H 0.000 -2.748 -2.155 0.266
2FX C10 C CR16 0.000 -4.848 0.610 -2.775
2FX H10 H H 0.000 -5.015 1.648 -3.035
2FX C9 C CR16 0.000 -5.404 -0.388 -3.541
2FX H9 H H 0.000 -6.008 -0.133 -4.404
2FX C8 C CR16 0.000 -5.194 -1.720 -3.213
2FX H8 H H 0.000 -5.637 -2.499 -3.821
2FX C7 C CR16 0.000 -4.437 -2.056 -2.133
2FX H7 H H 0.000 -4.281 -3.100 -1.889
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
2FX O3 n/a C2 START
2FX C2 O3 C13 .
2FX O1 C2 . .
2FX C13 C2 C4 .
2FX H13 C13 . .
2FX H13A C13 . .
2FX C4 C13 S12 .
2FX S12 C4 C11 .
2FX C11 S12 C10 .
2FX C6 C11 C5 .
2FX C5 C6 H5 .
2FX H5 C5 . .
2FX C10 C11 C9 .
2FX H10 C10 . .
2FX C9 C10 C8 .
2FX H9 C9 . .
2FX C8 C9 C7 .
2FX H8 C8 . .
2FX C7 C8 H7 .
2FX H7 C7 . END
2FX C4 C5 . ADD
2FX C6 C7 . 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
2FX O1 C2 deloc 1.250 0.020
2FX C13 C2 single 1.510 0.020
2FX C2 O3 deloc 1.250 0.020
2FX S12 C4 single 1.745 0.020
2FX C4 C5 double 1.387 0.020
2FX C4 C13 single 1.510 0.020
2FX C5 C6 single 1.440 0.020
2FX H5 C5 single 1.083 0.020
2FX C6 C7 double 1.390 0.020
2FX C6 C11 single 1.490 0.020
2FX C7 C8 single 1.390 0.020
2FX H7 C7 single 1.083 0.020
2FX C8 C9 double 1.390 0.020
2FX H8 C8 single 1.083 0.020
2FX C9 C10 single 1.390 0.020
2FX H9 C9 single 1.083 0.020
2FX C10 C11 double 1.390 0.020
2FX H10 C10 single 1.083 0.020
2FX C11 S12 single 1.695 0.020
2FX H13 C13 single 1.092 0.020
2FX H13A C13 single 1.092 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
2FX O3 C2 O1 123.000 3.000
2FX O3 C2 C13 118.500 3.000
2FX O1 C2 C13 118.500 3.000
2FX C2 C13 H13 109.470 3.000
2FX C2 C13 H13A 109.470 3.000
2FX C2 C13 C4 109.500 3.000
2FX H13 C13 H13A 107.900 3.000
2FX H13 C13 C4 109.470 3.000
2FX H13A C13 C4 109.470 3.000
2FX C13 C4 S12 108.000 3.000
2FX C13 C4 C5 126.000 3.000
2FX S12 C4 C5 108.000 3.000
2FX C4 S12 C11 92.194 3.000
2FX S12 C11 C6 120.000 3.000
2FX S12 C11 C10 120.000 3.000
2FX C6 C11 C10 120.000 3.000
2FX C11 C6 C5 120.000 3.000
2FX C11 C6 C7 120.000 3.000
2FX C5 C6 C7 126.000 3.000
2FX C6 C5 H5 108.000 3.000
2FX C6 C5 C4 108.000 3.000
2FX H5 C5 C4 126.000 3.000
2FX C11 C10 H10 120.000 3.000
2FX C11 C10 C9 120.000 3.000
2FX H10 C10 C9 120.000 3.000
2FX C10 C9 H9 120.000 3.000
2FX C10 C9 C8 120.000 3.000
2FX H9 C9 C8 120.000 3.000
2FX C9 C8 H8 120.000 3.000
2FX C9 C8 C7 120.000 3.000
2FX H8 C8 C7 120.000 3.000
2FX C8 C7 H7 120.000 3.000
2FX C8 C7 C6 120.000 3.000
2FX H7 C7 C6 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
2FX var_1 O3 C2 C13 C4 -0.008 20.000 3
2FX var_2 C2 C13 C4 S12 -90.277 20.000 2
2FX CONST_1 C13 C4 C5 C6 180.000 0.000 0
2FX CONST_2 C13 C4 S12 C11 180.000 0.000 0
2FX CONST_3 C4 S12 C11 C10 180.000 0.000 0
2FX CONST_4 S12 C11 C6 C5 0.000 0.000 0
2FX CONST_5 C11 C6 C7 C8 0.000 0.000 0
2FX CONST_6 C11 C6 C5 C4 0.000 0.000 0
2FX CONST_7 S12 C11 C10 C9 180.000 0.000 0
2FX CONST_8 C11 C10 C9 C8 0.000 0.000 0
2FX CONST_9 C10 C9 C8 C7 0.000 0.000 0
2FX CONST_10 C9 C8 C7 C6 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
2FX plan-1 C2 0.020
2FX plan-1 O1 0.020
2FX plan-1 O3 0.020
2FX plan-1 C13 0.020
2FX plan-2 C4 0.020
2FX plan-2 C5 0.020
2FX plan-2 S12 0.020
2FX plan-2 C13 0.020
2FX plan-2 C6 0.020
2FX plan-2 H5 0.020
2FX plan-2 C7 0.020
2FX plan-2 C11 0.020
2FX plan-2 C8 0.020
2FX plan-2 C9 0.020
2FX plan-2 C10 0.020
2FX plan-2 H7 0.020
2FX plan-2 H8 0.020
2FX plan-2 H9 0.020
2FX plan-2 H10 0.020
# ------------------------------------------------------
|
