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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
CFA CFA '(2,4-DICHLOROPHENOXY)ACETIC ACID ' non-polymer 18 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CFA
#
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
CFA CL4 CL CL 0.000 0.000 0.000 0.000
CFA "C4'" C CR6 0.000 -1.696 0.000 0.371
CFA "C3'" C CR16 0.000 -2.628 0.002 -0.650
CFA "H3'" H H 0.000 -2.299 0.007 -1.682
CFA "C2'" C CR6 0.000 -3.979 -0.002 -0.356
CFA CL3 CL CL 0.000 -5.147 0.000 -1.640
CFA "C5'" C CR16 0.000 -2.114 -0.001 1.691
CFA "H5'" H H 0.000 -1.384 -0.003 2.490
CFA "C6'" C CR16 0.000 -3.463 0.000 1.989
CFA "H6'" H H 0.000 -3.790 0.000 3.022
CFA "C1'" C CR6 0.000 -4.398 0.001 0.966
CFA "O1'" O O2 0.000 -5.726 0.001 1.259
CFA C2 C CH2 0.000 -5.836 0.000 2.682
CFA H2C1 H H 0.000 -5.349 0.891 3.085
CFA H2C2 H H 0.000 -5.349 -0.892 3.083
CFA C1 C C 0.000 -7.290 0.000 3.075
CFA O1 O OC -0.500 -7.613 -0.001 4.283
CFA O2 O OC -0.500 -8.176 0.001 2.191
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
CFA CL4 n/a "C4'" START
CFA "C4'" CL4 "C5'" .
CFA "C3'" "C4'" "C2'" .
CFA "H3'" "C3'" . .
CFA "C2'" "C3'" CL3 .
CFA CL3 "C2'" . .
CFA "C5'" "C4'" "C6'" .
CFA "H5'" "C5'" . .
CFA "C6'" "C5'" "C1'" .
CFA "H6'" "C6'" . .
CFA "C1'" "C6'" "O1'" .
CFA "O1'" "C1'" C2 .
CFA C2 "O1'" C1 .
CFA H2C1 C2 . .
CFA H2C2 C2 . .
CFA C1 C2 O2 .
CFA O1 C1 . .
CFA O2 C1 . END
CFA "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
CFA C1 C2 single 1.510 0.020
CFA O1 C1 deloc 1.250 0.020
CFA O2 C1 deloc 1.250 0.020
CFA C2 "O1'" single 1.426 0.020
CFA H2C1 C2 single 1.092 0.020
CFA H2C2 C2 single 1.092 0.020
CFA "C1'" "C2'" double 1.487 0.020
CFA "C1'" "C6'" single 1.390 0.020
CFA "O1'" "C1'" single 1.370 0.020
CFA "C2'" "C3'" single 1.390 0.020
CFA CL3 "C2'" single 1.795 0.020
CFA "C3'" "C4'" double 1.390 0.020
CFA "H3'" "C3'" single 1.083 0.020
CFA "C5'" "C4'" single 1.390 0.020
CFA "C4'" CL4 single 1.795 0.020
CFA "C6'" "C5'" double 1.390 0.020
CFA "H5'" "C5'" single 1.083 0.020
CFA "H6'" "C6'" single 1.083 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
CFA CL4 "C4'" "C3'" 120.000 3.000
CFA CL4 "C4'" "C5'" 120.000 3.000
CFA "C3'" "C4'" "C5'" 120.000 3.000
CFA "C4'" "C3'" "H3'" 120.000 3.000
CFA "C4'" "C3'" "C2'" 120.000 3.000
CFA "H3'" "C3'" "C2'" 120.000 3.000
CFA "C3'" "C2'" CL3 120.000 3.000
CFA "C3'" "C2'" "C1'" 120.000 3.000
CFA CL3 "C2'" "C1'" 120.000 3.000
CFA "C4'" "C5'" "H5'" 120.000 3.000
CFA "C4'" "C5'" "C6'" 120.000 3.000
CFA "H5'" "C5'" "C6'" 120.000 3.000
CFA "C5'" "C6'" "H6'" 120.000 3.000
CFA "C5'" "C6'" "C1'" 120.000 3.000
CFA "H6'" "C6'" "C1'" 120.000 3.000
CFA "C6'" "C1'" "O1'" 120.000 3.000
CFA "C6'" "C1'" "C2'" 120.000 3.000
CFA "O1'" "C1'" "C2'" 120.000 3.000
CFA "C1'" "O1'" C2 120.000 3.000
CFA "O1'" C2 H2C1 109.470 3.000
CFA "O1'" C2 H2C2 109.470 3.000
CFA "O1'" C2 C1 109.470 3.000
CFA H2C1 C2 H2C2 107.900 3.000
CFA H2C1 C2 C1 109.470 3.000
CFA H2C2 C2 C1 109.470 3.000
CFA C2 C1 O1 118.500 3.000
CFA C2 C1 O2 118.500 3.000
CFA O1 C1 O2 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
CFA CONST_1 CL4 "C4'" "C3'" "C2'" 180.000 0.000 0
CFA CONST_2 "C4'" "C3'" "C2'" CL3 180.000 0.000 0
CFA CONST_3 CL4 "C4'" "C5'" "C6'" 180.000 0.000 0
CFA CONST_4 "C4'" "C5'" "C6'" "C1'" 0.000 0.000 0
CFA CONST_5 "C5'" "C6'" "C1'" "O1'" 180.000 0.000 0
CFA CONST_6 "C6'" "C1'" "C2'" "C3'" 0.000 0.000 0
CFA var_1 "C6'" "C1'" "O1'" C2 0.006 20.000 1
CFA var_2 "C1'" "O1'" C2 C1 179.998 20.000 1
CFA var_3 "O1'" C2 C1 O2 -0.010 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
CFA plan-1 C1 0.020
CFA plan-1 C2 0.020
CFA plan-1 O1 0.020
CFA plan-1 O2 0.020
CFA plan-2 "C1'" 0.020
CFA plan-2 "C2'" 0.020
CFA plan-2 "C6'" 0.020
CFA plan-2 "O1'" 0.020
CFA plan-2 "C3'" 0.020
CFA plan-2 "C4'" 0.020
CFA plan-2 "C5'" 0.020
CFA plan-2 CL3 0.020
CFA plan-2 "H3'" 0.020
CFA plan-2 CL4 0.020
CFA plan-2 "H5'" 0.020
CFA plan-2 "H6'" 0.020
# ------------------------------------------------------
|
