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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
PXY PXY 'PARA-XYLENE ' non-polymer 18 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PXY
#
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
PXY "C4'" C CH3 0.000 0.000 0.000 0.000
PXY "H4'1" H H 0.000 0.334 -0.998 -0.116
PXY "H4'2" H H 0.000 0.051 0.500 -0.932
PXY "H4'3" H H 0.000 0.617 0.499 0.702
PXY C4 C CR6 0.000 -1.424 0.000 0.493
PXY C3 C CR16 0.000 -1.686 0.000 1.850
PXY H3 H H 0.000 -0.867 0.000 2.559
PXY C2 C CR16 0.000 -2.992 0.000 2.302
PXY H2 H H 0.000 -3.196 -0.001 3.366
PXY C5 C CR16 0.000 -2.469 0.000 -0.412
PXY H5 H H 0.000 -2.264 0.002 -1.476
PXY C6 C CR16 0.000 -3.775 -0.002 0.040
PXY H6 H H 0.000 -4.593 -0.006 -0.669
PXY C1 C CR6 0.000 -4.036 0.001 1.397
PXY "C1'" C CH3 0.000 -5.460 0.001 1.890
PXY "H1'3" H H 0.000 -6.077 -0.497 1.188
PXY "H1'2" H H 0.000 -5.511 -0.499 2.822
PXY "H1'1" H H 0.000 -5.794 0.999 2.006
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
PXY "C4'" n/a C4 START
PXY "H4'1" "C4'" . .
PXY "H4'2" "C4'" . .
PXY "H4'3" "C4'" . .
PXY C4 "C4'" C5 .
PXY C3 C4 C2 .
PXY H3 C3 . .
PXY C2 C3 H2 .
PXY H2 C2 . .
PXY C5 C4 C6 .
PXY H5 C5 . .
PXY C6 C5 C1 .
PXY H6 C6 . .
PXY C1 C6 "C1'" .
PXY "C1'" C1 "H1'1" .
PXY "H1'3" "C1'" . .
PXY "H1'2" "C1'" . .
PXY "H1'1" "C1'" . END
PXY 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
PXY C1 C2 double 1.390 0.020
PXY C1 C6 single 1.390 0.020
PXY "C1'" C1 single 1.506 0.020
PXY C2 C3 single 1.390 0.020
PXY H2 C2 single 1.083 0.020
PXY C3 C4 double 1.390 0.020
PXY H3 C3 single 1.083 0.020
PXY C5 C4 single 1.390 0.020
PXY C4 "C4'" single 1.506 0.020
PXY C6 C5 double 1.390 0.020
PXY H5 C5 single 1.083 0.020
PXY H6 C6 single 1.083 0.020
PXY "H1'1" "C1'" single 1.059 0.020
PXY "H1'2" "C1'" single 1.059 0.020
PXY "H1'3" "C1'" single 1.059 0.020
PXY "H4'1" "C4'" single 1.059 0.020
PXY "H4'2" "C4'" single 1.059 0.020
PXY "H4'3" "C4'" single 1.059 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
PXY "H4'1" "C4'" "H4'2" 109.470 3.000
PXY "H4'1" "C4'" "H4'3" 109.470 3.000
PXY "H4'2" "C4'" "H4'3" 109.470 3.000
PXY "H4'1" "C4'" C4 109.470 3.000
PXY "H4'2" "C4'" C4 109.470 3.000
PXY "H4'3" "C4'" C4 109.470 3.000
PXY "C4'" C4 C3 120.000 3.000
PXY "C4'" C4 C5 120.000 3.000
PXY C3 C4 C5 120.000 3.000
PXY C4 C3 H3 120.000 3.000
PXY C4 C3 C2 120.000 3.000
PXY H3 C3 C2 120.000 3.000
PXY C3 C2 H2 120.000 3.000
PXY C3 C2 C1 120.000 3.000
PXY H2 C2 C1 120.000 3.000
PXY C4 C5 H5 120.000 3.000
PXY C4 C5 C6 120.000 3.000
PXY H5 C5 C6 120.000 3.000
PXY C5 C6 H6 120.000 3.000
PXY C5 C6 C1 120.000 3.000
PXY H6 C6 C1 120.000 3.000
PXY C6 C1 "C1'" 120.000 3.000
PXY C6 C1 C2 120.000 3.000
PXY "C1'" C1 C2 120.000 3.000
PXY C1 "C1'" "H1'3" 109.470 3.000
PXY C1 "C1'" "H1'2" 109.470 3.000
PXY C1 "C1'" "H1'1" 109.470 3.000
PXY "H1'3" "C1'" "H1'2" 109.470 3.000
PXY "H1'3" "C1'" "H1'1" 109.470 3.000
PXY "H1'2" "C1'" "H1'1" 109.470 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
PXY var_1 "H4'3" "C4'" C4 C5 150.041 20.000 1
PXY CONST_1 "C4'" C4 C3 C2 180.000 0.000 0
PXY CONST_2 C4 C3 C2 C1 0.000 0.000 0
PXY CONST_3 "C4'" C4 C5 C6 180.000 0.000 0
PXY CONST_4 C4 C5 C6 C1 0.000 0.000 0
PXY CONST_5 C5 C6 C1 "C1'" 180.000 0.000 0
PXY CONST_6 C6 C1 C2 C3 0.000 0.000 0
PXY var_2 C6 C1 "C1'" "H1'1" -90.199 20.000 1
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
PXY plan-1 C1 0.020
PXY plan-1 C2 0.020
PXY plan-1 C6 0.020
PXY plan-1 "C1'" 0.020
PXY plan-1 C3 0.020
PXY plan-1 C4 0.020
PXY plan-1 C5 0.020
PXY plan-1 H2 0.020
PXY plan-1 H3 0.020
PXY plan-1 "C4'" 0.020
PXY plan-1 H5 0.020
PXY plan-1 H6 0.020
# ------------------------------------------------------
|
