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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
PNT PNT '1,5-BIS(4-AMIDINOPHENOXY)PENTANE ' non-polymer 49 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PNT
#
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
PNT "N1'" N N 0.000 0.000 0.000 0.000
PNT "HN'1" H H 0.000 0.877 0.394 -0.002
PNT "C9'" C C 0.000 -1.068 0.747 -0.001
PNT "N2'" N NH2 0.000 -0.948 2.120 -0.005
PNT "HN'3" H H 0.000 -0.031 2.564 -0.007
PNT "HN'2" H H 0.000 -1.774 2.717 -0.006
PNT "C4'" C CR6 0.000 -2.408 0.121 0.002
PNT "C3'" C CR16 0.000 -2.531 -1.269 0.006
PNT "H3'" H H 0.000 -1.644 -1.892 0.006
PNT "C2'" C CR16 0.000 -3.780 -1.849 0.009
PNT "H2'" H H 0.000 -3.876 -2.928 0.013
PNT "C5'" C CR16 0.000 -3.553 0.919 0.000
PNT "H5'" H H 0.000 -3.461 1.998 -0.003
PNT "C6'" C CR16 0.000 -4.800 0.332 0.003
PNT "H6'" H H 0.000 -5.689 0.951 0.001
PNT "C1'" C CR6 0.000 -4.918 -1.052 0.008
PNT "O1'" O O2 0.000 -6.148 -1.626 0.005
PNT "C7'" C CH2 0.000 -7.274 -0.747 0.004
PNT "H7'1" H H 0.000 -7.241 -0.116 -0.887
PNT "H7'2" H H 0.000 -7.245 -0.118 0.896
PNT "C8'" C CH2 0.000 -8.564 -1.570 0.000
PNT "H8'1" H H 0.000 -8.595 -2.202 0.891
PNT "H8'2" H H 0.000 -8.591 -2.200 -0.892
PNT C10 C CH2 0.000 -9.770 -0.629 -0.001
PNT H101 H H 0.000 -9.738 0.001 -0.892
PNT H102 H H 0.000 -9.741 0.000 0.891
PNT C8 C CH2 0.000 -11.060 -1.453 -0.003
PNT H81 H H 0.000 -11.089 -2.083 0.888
PNT H82 H H 0.000 -11.087 -2.083 -0.895
PNT C7 C CH2 0.000 -12.267 -0.512 -0.004
PNT H71 H H 0.000 -12.234 0.120 -0.895
PNT H72 H H 0.000 -12.238 0.117 0.888
PNT O1 O O2 0.000 -13.470 -1.281 -0.007
PNT C1 C CR6 0.000 -14.641 -0.593 -0.009
PNT C6 C CR16 0.000 -14.629 0.796 -0.002
PNT H6 H H 0.000 -13.686 1.328 0.001
PNT C5 C CR16 0.000 -15.815 1.498 0.002
PNT H5 H H 0.000 -15.805 2.581 0.007
PNT C4 C CR6 0.000 -17.030 0.810 0.000
PNT C9 C C 0.000 -18.305 1.560 0.004
PNT N2 N NH2 0.000 -18.295 2.938 0.011
PNT HN3 H H 0.000 -19.166 3.467 0.013
PNT HN2 H H 0.000 -17.416 3.454 0.013
PNT N1 N N 0.000 -19.438 0.917 0.000
PNT HN1 H H 0.000 -20.275 1.391 0.003
PNT C3 C CR16 0.000 -17.038 -0.585 -0.007
PNT H3 H H 0.000 -17.979 -1.121 -0.009
PNT C2 C CR16 0.000 -15.849 -1.280 -0.012
PNT H2 H H 0.000 -15.855 -2.363 -0.018
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
PNT "N1'" n/a "C9'" START
PNT "HN'1" "N1'" . .
PNT "C9'" "N1'" "C4'" .
PNT "N2'" "C9'" "HN'2" .
PNT "HN'3" "N2'" . .
PNT "HN'2" "N2'" . .
PNT "C4'" "C9'" "C5'" .
PNT "C3'" "C4'" "C2'" .
PNT "H3'" "C3'" . .
PNT "C2'" "C3'" "H2'" .
PNT "H2'" "C2'" . .
PNT "C5'" "C4'" "C6'" .
PNT "H5'" "C5'" . .
PNT "C6'" "C5'" "C1'" .
PNT "H6'" "C6'" . .
PNT "C1'" "C6'" "O1'" .
PNT "O1'" "C1'" "C7'" .
PNT "C7'" "O1'" "C8'" .
PNT "H7'1" "C7'" . .
PNT "H7'2" "C7'" . .
PNT "C8'" "C7'" C10 .
PNT "H8'1" "C8'" . .
PNT "H8'2" "C8'" . .
PNT C10 "C8'" C8 .
PNT H101 C10 . .
PNT H102 C10 . .
PNT C8 C10 C7 .
PNT H81 C8 . .
PNT H82 C8 . .
PNT C7 C8 O1 .
PNT H71 C7 . .
PNT H72 C7 . .
PNT O1 C7 C1 .
PNT C1 O1 C6 .
PNT C6 C1 C5 .
PNT H6 C6 . .
PNT C5 C6 C4 .
PNT H5 C5 . .
PNT C4 C5 C3 .
PNT C9 C4 N1 .
PNT N2 C9 HN2 .
PNT HN3 N2 . .
PNT HN2 N2 . .
PNT N1 C9 HN1 .
PNT HN1 N1 . .
PNT C3 C4 C2 .
PNT H3 C3 . .
PNT C2 C3 H2 .
PNT H2 C2 . END
PNT C1 C2 . ADD
PNT "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
PNT C1 C2 double 1.390 0.020
PNT C6 C1 single 1.390 0.020
PNT C1 O1 single 1.370 0.020
PNT C2 C3 single 1.390 0.020
PNT H2 C2 single 1.083 0.020
PNT C3 C4 double 1.390 0.020
PNT H3 C3 single 1.083 0.020
PNT C4 C5 single 1.390 0.020
PNT C9 C4 single 1.500 0.020
PNT C5 C6 double 1.390 0.020
PNT H5 C5 single 1.083 0.020
PNT H6 C6 single 1.083 0.020
PNT C7 C8 single 1.524 0.020
PNT O1 C7 single 1.426 0.020
PNT H71 C7 single 1.092 0.020
PNT H72 C7 single 1.092 0.020
PNT C8 C10 single 1.524 0.020
PNT H81 C8 single 1.092 0.020
PNT H82 C8 single 1.092 0.020
PNT N1 C9 double 1.260 0.020
PNT N2 C9 single 1.332 0.020
PNT C10 "C8'" single 1.524 0.020
PNT H101 C10 single 1.092 0.020
PNT H102 C10 single 1.092 0.020
PNT "C1'" "C2'" double 1.390 0.020
PNT "C1'" "C6'" single 1.390 0.020
PNT "O1'" "C1'" single 1.370 0.020
PNT "C2'" "C3'" single 1.390 0.020
PNT "H2'" "C2'" single 1.083 0.020
PNT "C3'" "C4'" double 1.390 0.020
PNT "H3'" "C3'" single 1.083 0.020
PNT "C5'" "C4'" single 1.390 0.020
PNT "C4'" "C9'" single 1.500 0.020
PNT "C6'" "C5'" double 1.390 0.020
PNT "H5'" "C5'" single 1.083 0.020
PNT "H6'" "C6'" single 1.083 0.020
PNT "C8'" "C7'" single 1.524 0.020
PNT "C7'" "O1'" single 1.426 0.020
PNT "H7'1" "C7'" single 1.092 0.020
PNT "H7'2" "C7'" single 1.092 0.020
PNT "H8'1" "C8'" single 1.092 0.020
PNT "H8'2" "C8'" single 1.092 0.020
PNT "C9'" "N1'" double 1.260 0.020
PNT "N2'" "C9'" single 1.332 0.020
PNT HN1 N1 single 0.954 0.020
PNT HN2 N2 single 1.010 0.020
PNT HN3 N2 single 1.010 0.020
PNT "HN'1" "N1'" single 0.954 0.020
PNT "HN'2" "N2'" single 1.010 0.020
PNT "HN'3" "N2'" single 1.010 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
PNT "HN'1" "N1'" "C9'" 120.000 3.000
PNT "N1'" "C9'" "N2'" 120.000 3.000
PNT "N1'" "C9'" "C4'" 120.000 3.000
PNT "N2'" "C9'" "C4'" 120.000 3.000
PNT "C9'" "N2'" "HN'3" 120.000 3.000
PNT "C9'" "N2'" "HN'2" 120.000 3.000
PNT "HN'3" "N2'" "HN'2" 120.000 3.000
PNT "C9'" "C4'" "C3'" 120.000 3.000
PNT "C9'" "C4'" "C5'" 120.000 3.000
PNT "C3'" "C4'" "C5'" 120.000 3.000
PNT "C4'" "C3'" "H3'" 120.000 3.000
PNT "C4'" "C3'" "C2'" 120.000 3.000
PNT "H3'" "C3'" "C2'" 120.000 3.000
PNT "C3'" "C2'" "H2'" 120.000 3.000
PNT "C3'" "C2'" "C1'" 120.000 3.000
PNT "H2'" "C2'" "C1'" 120.000 3.000
PNT "C4'" "C5'" "H5'" 120.000 3.000
PNT "C4'" "C5'" "C6'" 120.000 3.000
PNT "H5'" "C5'" "C6'" 120.000 3.000
PNT "C5'" "C6'" "H6'" 120.000 3.000
PNT "C5'" "C6'" "C1'" 120.000 3.000
PNT "H6'" "C6'" "C1'" 120.000 3.000
PNT "C6'" "C1'" "O1'" 120.000 3.000
PNT "C6'" "C1'" "C2'" 120.000 3.000
PNT "O1'" "C1'" "C2'" 120.000 3.000
PNT "C1'" "O1'" "C7'" 120.000 3.000
PNT "O1'" "C7'" "H7'1" 109.470 3.000
PNT "O1'" "C7'" "H7'2" 109.470 3.000
PNT "O1'" "C7'" "C8'" 109.470 3.000
PNT "H7'1" "C7'" "H7'2" 107.900 3.000
PNT "H7'1" "C7'" "C8'" 109.470 3.000
PNT "H7'2" "C7'" "C8'" 109.470 3.000
PNT "C7'" "C8'" "H8'1" 109.470 3.000
PNT "C7'" "C8'" "H8'2" 109.470 3.000
PNT "C7'" "C8'" C10 111.000 3.000
PNT "H8'1" "C8'" "H8'2" 107.900 3.000
PNT "H8'1" "C8'" C10 109.470 3.000
PNT "H8'2" "C8'" C10 109.470 3.000
PNT "C8'" C10 H101 109.470 3.000
PNT "C8'" C10 H102 109.470 3.000
PNT "C8'" C10 C8 111.000 3.000
PNT H101 C10 H102 107.900 3.000
PNT H101 C10 C8 109.470 3.000
PNT H102 C10 C8 109.470 3.000
PNT C10 C8 H81 109.470 3.000
PNT C10 C8 H82 109.470 3.000
PNT C10 C8 C7 111.000 3.000
PNT H81 C8 H82 107.900 3.000
PNT H81 C8 C7 109.470 3.000
PNT H82 C8 C7 109.470 3.000
PNT C8 C7 H71 109.470 3.000
PNT C8 C7 H72 109.470 3.000
PNT C8 C7 O1 109.470 3.000
PNT H71 C7 H72 107.900 3.000
PNT H71 C7 O1 109.470 3.000
PNT H72 C7 O1 109.470 3.000
PNT C7 O1 C1 120.000 3.000
PNT O1 C1 C6 120.000 3.000
PNT O1 C1 C2 120.000 3.000
PNT C6 C1 C2 120.000 3.000
PNT C1 C6 H6 120.000 3.000
PNT C1 C6 C5 120.000 3.000
PNT H6 C6 C5 120.000 3.000
PNT C6 C5 H5 120.000 3.000
PNT C6 C5 C4 120.000 3.000
PNT H5 C5 C4 120.000 3.000
PNT C5 C4 C9 120.000 3.000
PNT C5 C4 C3 120.000 3.000
PNT C9 C4 C3 120.000 3.000
PNT C4 C9 N2 120.000 3.000
PNT C4 C9 N1 120.000 3.000
PNT N2 C9 N1 120.000 3.000
PNT C9 N2 HN3 120.000 3.000
PNT C9 N2 HN2 120.000 3.000
PNT HN3 N2 HN2 120.000 3.000
PNT C9 N1 HN1 120.000 3.000
PNT C4 C3 H3 120.000 3.000
PNT C4 C3 C2 120.000 3.000
PNT H3 C3 C2 120.000 3.000
PNT C3 C2 H2 120.000 3.000
PNT C3 C2 C1 120.000 3.000
PNT 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
PNT CONST_1 "HN'1" "N1'" "C9'" "C4'" 180.000 0.000 0
PNT CONST_2 "N1'" "C9'" "N2'" "HN'2" 180.000 0.000 0
PNT var_1 "N1'" "C9'" "C4'" "C5'" 179.997 20.000 1
PNT CONST_3 "C9'" "C4'" "C3'" "C2'" 180.000 0.000 0
PNT CONST_4 "C4'" "C3'" "C2'" "C1'" 0.000 0.000 0
PNT CONST_5 "C9'" "C4'" "C5'" "C6'" 180.000 0.000 0
PNT CONST_6 "C4'" "C5'" "C6'" "C1'" 0.000 0.000 0
PNT CONST_7 "C5'" "C6'" "C1'" "O1'" 180.000 0.000 0
PNT CONST_8 "C6'" "C1'" "C2'" "C3'" 0.000 0.000 0
PNT var_2 "C6'" "C1'" "O1'" "C7'" -0.330 20.000 1
PNT var_3 "C1'" "O1'" "C7'" "C8'" -179.983 20.000 1
PNT var_4 "O1'" "C7'" "C8'" C10 179.997 20.000 3
PNT var_5 "C7'" "C8'" C10 C8 -179.960 20.000 3
PNT var_6 "C8'" C10 C8 C7 180.000 20.000 3
PNT var_7 C10 C8 C7 O1 179.952 20.000 3
PNT var_8 C8 C7 O1 C1 179.989 20.000 1
PNT var_9 C7 O1 C1 C6 -0.244 20.000 1
PNT CONST_9 O1 C1 C2 C3 180.000 0.000 0
PNT CONST_10 O1 C1 C6 C5 180.000 0.000 0
PNT CONST_11 C1 C6 C5 C4 0.000 0.000 0
PNT CONST_12 C6 C5 C4 C3 0.000 0.000 0
PNT var_10 C5 C4 C9 N1 179.943 20.000 1
PNT CONST_13 C4 C9 N2 HN2 0.000 0.000 0
PNT CONST_14 C4 C9 N1 HN1 180.000 0.000 0
PNT CONST_15 C5 C4 C3 C2 0.000 0.000 0
PNT CONST_16 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
PNT plan-1 C1 0.020
PNT plan-1 C2 0.020
PNT plan-1 C6 0.020
PNT plan-1 O1 0.020
PNT plan-1 C3 0.020
PNT plan-1 C4 0.020
PNT plan-1 C5 0.020
PNT plan-1 H2 0.020
PNT plan-1 H3 0.020
PNT plan-1 C9 0.020
PNT plan-1 H5 0.020
PNT plan-1 H6 0.020
PNT plan-2 C9 0.020
PNT plan-2 C4 0.020
PNT plan-2 N1 0.020
PNT plan-2 N2 0.020
PNT plan-2 HN1 0.020
PNT plan-2 HN3 0.020
PNT plan-2 HN2 0.020
PNT plan-3 "C1'" 0.020
PNT plan-3 "C2'" 0.020
PNT plan-3 "C6'" 0.020
PNT plan-3 "O1'" 0.020
PNT plan-3 "C3'" 0.020
PNT plan-3 "C4'" 0.020
PNT plan-3 "C5'" 0.020
PNT plan-3 "H2'" 0.020
PNT plan-3 "H3'" 0.020
PNT plan-3 "C9'" 0.020
PNT plan-3 "H5'" 0.020
PNT plan-3 "H6'" 0.020
PNT plan-4 "C9'" 0.020
PNT plan-4 "C4'" 0.020
PNT plan-4 "N1'" 0.020
PNT plan-4 "N2'" 0.020
PNT plan-4 "HN'1" 0.020
PNT plan-4 "HN'3" 0.020
PNT plan-4 "HN'2" 0.020
PNT plan-5 N2 0.020
PNT plan-5 C9 0.020
PNT plan-5 HN2 0.020
PNT plan-5 HN3 0.020
PNT plan-6 "N2'" 0.020
PNT plan-6 "C9'" 0.020
PNT plan-6 "HN'2" 0.020
PNT plan-6 "HN'3" 0.020
# ------------------------------------------------------
|
