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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
NRT NRT '6-(TETRAHYDRO-2-FURANYLMETHOXY)-9H-P' non-polymer 30 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NRT
#
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
NRT N2 N NH2 0.000 0.000 0.000 0.000
NRT H2N1 H H 0.000 0.134 0.059 1.005
NRT H2N2 H H 0.000 0.815 -0.092 -0.600
NRT C2 C CR6 0.000 -1.273 0.045 -0.544
NRT N1 N NRD6 0.000 -2.314 0.155 0.272
NRT C6 C CR6 0.000 -3.552 0.207 -0.200
NRT C5 C CR56 0.000 -3.746 0.131 -1.588
NRT N7 N NRD5 0.000 -4.833 0.148 -2.399
NRT C8 C CR15 0.000 -4.449 0.046 -3.639
NRT H8 H H 0.000 -5.112 0.032 -4.495
NRT N9 N NR15 0.000 -3.089 -0.042 -3.700
NRT H9 H H 0.000 -2.517 -0.131 -4.564
NRT C4 C CR56 0.000 -2.615 0.010 -2.414
NRT N3 N NRD6 0.000 -1.409 -0.030 -1.858
NRT O6 O O2 0.000 -4.607 0.325 0.639
NRT C60 C CH2 0.000 -4.078 0.376 1.964
NRT H601 H H 0.000 -3.409 1.235 2.055
NRT H602 H H 0.000 -3.520 -0.540 2.167
NRT "C4'" C CH1 0.000 -5.223 0.511 2.968
NRT "H4'" H H 0.000 -5.802 1.424 2.768
NRT "C2'" C CH2 0.000 -4.676 0.528 4.412
NRT "H2'1" H H 0.000 -4.596 1.542 4.808
NRT "H2'2" H H 0.000 -3.706 0.031 4.489
NRT "C3'" C CH2 0.000 -5.727 -0.262 5.223
NRT "H3'1" H H 0.000 -6.194 0.352 5.996
NRT "H3'2" H H 0.000 -5.304 -1.160 5.678
NRT C14 C CH2 0.000 -6.785 -0.664 4.173
NRT H142 H H 0.000 -7.611 0.050 4.139
NRT H141 H H 0.000 -7.178 -1.665 4.361
NRT "O4'" O O2 0.000 -6.080 -0.649 2.912
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
NRT N2 n/a C2 START
NRT H2N1 N2 . .
NRT H2N2 N2 . .
NRT C2 N2 N1 .
NRT N1 C2 C6 .
NRT C6 N1 O6 .
NRT C5 C6 N7 .
NRT N7 C5 C8 .
NRT C8 N7 N9 .
NRT H8 C8 . .
NRT N9 C8 C4 .
NRT H9 N9 . .
NRT C4 N9 N3 .
NRT N3 C4 . .
NRT O6 C6 C60 .
NRT C60 O6 "C4'" .
NRT H601 C60 . .
NRT H602 C60 . .
NRT "C4'" C60 "C2'" .
NRT "H4'" "C4'" . .
NRT "C2'" "C4'" "C3'" .
NRT "H2'1" "C2'" . .
NRT "H2'2" "C2'" . .
NRT "C3'" "C2'" C14 .
NRT "H3'1" "C3'" . .
NRT "H3'2" "C3'" . .
NRT C14 "C3'" "O4'" .
NRT H142 C14 . .
NRT H141 C14 . .
NRT "O4'" C14 . END
NRT C2 N3 . ADD
NRT C4 C5 . ADD
NRT "C4'" "O4'" . 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
NRT C2 N3 double 1.350 0.020
NRT C2 N2 single 1.355 0.020
NRT N1 C2 single 1.350 0.020
NRT C4 C5 double 1.490 0.020
NRT C4 N9 single 1.340 0.020
NRT N3 C4 single 1.355 0.020
NRT C5 C6 single 1.490 0.020
NRT N7 C5 single 1.350 0.020
NRT "C4'" "O4'" single 1.426 0.020
NRT "C2'" "C4'" single 1.524 0.020
NRT "C4'" C60 single 1.524 0.020
NRT "H4'" "C4'" single 1.099 0.020
NRT "O4'" C14 single 1.426 0.020
NRT "C3'" "C2'" single 1.524 0.020
NRT C14 "C3'" single 1.524 0.020
NRT "H3'1" "C3'" single 1.092 0.020
NRT "H3'2" "C3'" single 1.092 0.020
NRT "H2'1" "C2'" single 1.092 0.020
NRT "H2'2" "C2'" single 1.092 0.020
NRT N9 C8 single 1.350 0.020
NRT H9 N9 single 1.040 0.020
NRT H2N1 N2 single 1.010 0.020
NRT H2N2 N2 single 1.010 0.020
NRT C6 N1 double 1.350 0.020
NRT O6 C6 single 1.370 0.020
NRT C60 O6 single 1.426 0.020
NRT H601 C60 single 1.092 0.020
NRT H602 C60 single 1.092 0.020
NRT H141 C14 single 1.092 0.020
NRT H142 C14 single 1.092 0.020
NRT C8 N7 double 1.350 0.020
NRT H8 C8 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
NRT H2N1 N2 H2N2 120.000 3.000
NRT H2N1 N2 C2 120.000 3.000
NRT H2N2 N2 C2 120.000 3.000
NRT N2 C2 N1 120.000 3.000
NRT N2 C2 N3 120.000 3.000
NRT N1 C2 N3 120.000 3.000
NRT C2 N1 C6 120.000 3.000
NRT N1 C6 C5 120.000 3.000
NRT N1 C6 O6 120.000 3.000
NRT C5 C6 O6 120.000 3.000
NRT C6 C5 N7 132.000 3.000
NRT C6 C5 C4 120.000 3.000
NRT N7 C5 C4 108.000 3.000
NRT C5 N7 C8 108.000 3.000
NRT N7 C8 H8 126.000 3.000
NRT N7 C8 N9 108.000 3.000
NRT H8 C8 N9 126.000 3.000
NRT C8 N9 H9 126.000 3.000
NRT C8 N9 C4 108.000 3.000
NRT H9 N9 C4 126.000 3.000
NRT N9 C4 N3 132.000 3.000
NRT N9 C4 C5 108.000 3.000
NRT N3 C4 C5 120.000 3.000
NRT C4 N3 C2 120.000 3.000
NRT C6 O6 C60 120.000 3.000
NRT O6 C60 H601 109.470 3.000
NRT O6 C60 H602 109.470 3.000
NRT O6 C60 "C4'" 109.470 3.000
NRT H601 C60 H602 107.900 3.000
NRT H601 C60 "C4'" 109.470 3.000
NRT H602 C60 "C4'" 109.470 3.000
NRT C60 "C4'" "H4'" 108.340 3.000
NRT C60 "C4'" "C2'" 109.470 3.000
NRT C60 "C4'" "O4'" 109.470 3.000
NRT "H4'" "C4'" "C2'" 108.340 3.000
NRT "H4'" "C4'" "O4'" 109.470 3.000
NRT "C2'" "C4'" "O4'" 109.470 3.000
NRT "C4'" "C2'" "H2'1" 109.470 3.000
NRT "C4'" "C2'" "H2'2" 109.470 3.000
NRT "C4'" "C2'" "C3'" 111.000 3.000
NRT "H2'1" "C2'" "H2'2" 107.900 3.000
NRT "H2'1" "C2'" "C3'" 109.470 3.000
NRT "H2'2" "C2'" "C3'" 109.470 3.000
NRT "C2'" "C3'" "H3'1" 109.470 3.000
NRT "C2'" "C3'" "H3'2" 109.470 3.000
NRT "C2'" "C3'" C14 111.000 3.000
NRT "H3'1" "C3'" "H3'2" 107.900 3.000
NRT "H3'1" "C3'" C14 109.470 3.000
NRT "H3'2" "C3'" C14 109.470 3.000
NRT "C3'" C14 H142 109.470 3.000
NRT "C3'" C14 H141 109.470 3.000
NRT "C3'" C14 "O4'" 109.470 3.000
NRT H142 C14 H141 107.900 3.000
NRT H142 C14 "O4'" 109.470 3.000
NRT H141 C14 "O4'" 109.470 3.000
NRT C14 "O4'" "C4'" 111.800 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
NRT CONST_1 H2N2 N2 C2 N1 179.463 0.000 0
NRT CONST_2 N2 C2 N3 C4 180.000 0.000 0
NRT CONST_3 N2 C2 N1 C6 180.000 0.000 0
NRT CONST_4 C2 N1 C6 O6 180.000 0.000 0
NRT CONST_5 N1 C6 C5 N7 180.000 0.000 0
NRT CONST_6 C6 C5 N7 C8 180.000 0.000 0
NRT CONST_7 C5 N7 C8 N9 0.000 0.000 0
NRT CONST_8 N7 C8 N9 C4 0.000 0.000 0
NRT CONST_9 C8 N9 C4 N3 180.000 0.000 0
NRT CONST_10 N9 C4 C5 C6 180.000 0.000 0
NRT CONST_11 N9 C4 N3 C2 180.000 0.000 0
NRT var_1 N1 C6 O6 C60 0.274 20.000 1
NRT var_2 C6 O6 C60 "C4'" 179.982 20.000 1
NRT var_3 O6 C60 "C4'" "C2'" 178.400 20.000 3
NRT var_4 C60 "C4'" "O4'" C14 150.000 20.000 1
NRT var_5 C60 "C4'" "C2'" "C3'" -150.000 20.000 3
NRT var_6 "C4'" "C2'" "C3'" C14 0.000 20.000 3
NRT var_7 "C2'" "C3'" C14 "O4'" 30.000 20.000 3
NRT var_8 "C3'" C14 "O4'" "C4'" -30.000 20.000 1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
NRT chir_01 "C4'" "O4'" "C2'" C60 negativ
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
NRT plan-1 C2 0.020
NRT plan-1 N3 0.020
NRT plan-1 N2 0.020
NRT plan-1 N1 0.020
NRT plan-1 C6 0.020
NRT plan-1 C4 0.020
NRT plan-1 C5 0.020
NRT plan-1 O6 0.020
NRT plan-1 N9 0.020
NRT plan-1 N7 0.020
NRT plan-1 C8 0.020
NRT plan-1 H9 0.020
NRT plan-1 H8 0.020
NRT plan-1 H2N1 0.020
NRT plan-1 H2N2 0.020
NRT plan-2 N2 0.020
NRT plan-2 C2 0.020
NRT plan-2 H2N1 0.020
NRT plan-2 H2N2 0.020
# ------------------------------------------------------
|
