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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
PIN PIN '. ' non-polymer 36 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PIN
#
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
PIN "O2'" O OS 0.000 0.000 0.000 0.000
PIN "S1'" S ST 0.000 -0.512 -1.299 -0.264
PIN "O1'" O OS 0.000 -0.274 -1.968 -1.493
PIN "O3'" O OH1 0.000 0.231 -2.165 0.742
PIN "HO3'" H H 0.000 1.175 -2.236 0.663
PIN "C1'" C CH2 0.000 -2.243 -1.451 0.256
PIN "H1'1" H H 0.000 -2.347 -1.088 1.281
PIN "H1'2" H H 0.000 -2.544 -2.500 0.211
PIN "C2'" C CH2 0.000 -3.132 -0.623 -0.673
PIN "H2'1" H H 0.000 -3.025 -0.987 -1.697
PIN "H2'2" H H 0.000 -2.828 0.425 -0.627
PIN "N1'" N NT 0.000 -4.532 -0.748 -0.251
PIN "C4'" C CH2 0.000 -5.326 0.066 -1.179
PIN "H4'1" H H 0.000 -5.259 -0.360 -2.182
PIN "H4'2" H H 0.000 -4.935 1.086 -1.192
PIN C3 C CH2 0.000 -6.786 0.084 -0.728
PIN H32 H H 0.000 -7.159 -0.940 -0.669
PIN H31 H H 0.000 -7.381 0.646 -1.450
PIN "C3'" C CH2 0.000 -4.634 -0.113 1.068
PIN "H3'1" H H 0.000 -4.259 0.911 1.006
PIN "H3'2" H H 0.000 -4.037 -0.676 1.788
PIN C4 C CH2 0.000 -6.095 -0.094 1.519
PIN H41 H H 0.000 -6.158 0.330 2.523
PIN H42 H H 0.000 -6.482 -1.115 1.531
PIN N1 N NT 0.000 -6.888 0.719 0.592
PIN C2 C CH2 0.000 -8.290 0.595 1.013
PIN H21 H H 0.000 -8.561 -0.461 1.068
PIN H22 H H 0.000 -8.934 1.097 0.288
PIN C1 C CH2 0.000 -8.469 1.241 2.388
PIN H11 H H 0.000 -8.197 2.297 2.330
PIN H12 H H 0.000 -7.823 0.739 3.111
PIN S1 S ST 0.000 -10.199 1.087 2.909
PIN O1 O OS 0.000 -10.533 -0.258 3.223
PIN O2 O OS 0.000 -11.054 1.916 2.135
PIN O3 O OH1 0.000 -10.213 1.765 4.271
PIN HO3 H H 0.000 -11.036 1.805 4.745
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
PIN "O2'" n/a "S1'" START
PIN "S1'" "O2'" "C1'" .
PIN "O1'" "S1'" . .
PIN "O3'" "S1'" "HO3'" .
PIN "HO3'" "O3'" . .
PIN "C1'" "S1'" "C2'" .
PIN "H1'1" "C1'" . .
PIN "H1'2" "C1'" . .
PIN "C2'" "C1'" "N1'" .
PIN "H2'1" "C2'" . .
PIN "H2'2" "C2'" . .
PIN "N1'" "C2'" "C3'" .
PIN "C4'" "N1'" C3 .
PIN "H4'1" "C4'" . .
PIN "H4'2" "C4'" . .
PIN C3 "C4'" H31 .
PIN H32 C3 . .
PIN H31 C3 . .
PIN "C3'" "N1'" C4 .
PIN "H3'1" "C3'" . .
PIN "H3'2" "C3'" . .
PIN C4 "C3'" N1 .
PIN H41 C4 . .
PIN H42 C4 . .
PIN N1 C4 C2 .
PIN C2 N1 C1 .
PIN H21 C2 . .
PIN H22 C2 . .
PIN C1 C2 S1 .
PIN H11 C1 . .
PIN H12 C1 . .
PIN S1 C1 O3 .
PIN O1 S1 . .
PIN O2 S1 . .
PIN O3 S1 HO3 .
PIN HO3 O3 . END
PIN N1 C3 . 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
PIN C1 C2 single 1.524 0.020
PIN S1 C1 single 1.662 0.020
PIN H11 C1 single 1.092 0.020
PIN H12 C1 single 1.092 0.020
PIN C2 N1 single 1.469 0.020
PIN H21 C2 single 1.092 0.020
PIN H22 C2 single 1.092 0.020
PIN N1 C3 single 1.469 0.020
PIN N1 C4 single 1.469 0.020
PIN C3 "C4'" single 1.524 0.020
PIN H31 C3 single 1.092 0.020
PIN H32 C3 single 1.092 0.020
PIN C4 "C3'" single 1.524 0.020
PIN H41 C4 single 1.092 0.020
PIN H42 C4 single 1.092 0.020
PIN "C2'" "C1'" single 1.524 0.020
PIN "C1'" "S1'" single 1.662 0.020
PIN "H1'1" "C1'" single 1.092 0.020
PIN "H1'2" "C1'" single 1.092 0.020
PIN "N1'" "C2'" single 1.469 0.020
PIN "H2'1" "C2'" single 1.092 0.020
PIN "H2'2" "C2'" single 1.092 0.020
PIN "C3'" "N1'" single 1.469 0.020
PIN "C4'" "N1'" single 1.469 0.020
PIN "H3'1" "C3'" single 1.092 0.020
PIN "H3'2" "C3'" single 1.092 0.020
PIN "H4'1" "C4'" single 1.092 0.020
PIN "H4'2" "C4'" single 1.092 0.020
PIN O1 S1 double 1.436 0.020
PIN O2 S1 double 1.436 0.020
PIN O3 S1 single 1.635 0.020
PIN "O1'" "S1'" double 1.436 0.020
PIN "S1'" "O2'" double 1.436 0.020
PIN "O3'" "S1'" single 1.635 0.020
PIN HO3 O3 single 0.967 0.020
PIN "HO3'" "O3'" single 0.967 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
PIN "O2'" "S1'" "O1'" 109.500 3.000
PIN "O2'" "S1'" "O3'" 109.500 3.000
PIN "O2'" "S1'" "C1'" 109.500 3.000
PIN "O1'" "S1'" "O3'" 109.500 3.000
PIN "O1'" "S1'" "C1'" 109.500 3.000
PIN "O3'" "S1'" "C1'" 109.500 3.000
PIN "S1'" "O3'" "HO3'" 120.000 3.000
PIN "S1'" "C1'" "H1'1" 109.500 3.000
PIN "S1'" "C1'" "H1'2" 109.500 3.000
PIN "S1'" "C1'" "C2'" 109.500 3.000
PIN "H1'1" "C1'" "H1'2" 107.900 3.000
PIN "H1'1" "C1'" "C2'" 109.470 3.000
PIN "H1'2" "C1'" "C2'" 109.470 3.000
PIN "C1'" "C2'" "H2'1" 109.470 3.000
PIN "C1'" "C2'" "H2'2" 109.470 3.000
PIN "C1'" "C2'" "N1'" 109.470 3.000
PIN "H2'1" "C2'" "H2'2" 107.900 3.000
PIN "H2'1" "C2'" "N1'" 109.470 3.000
PIN "H2'2" "C2'" "N1'" 109.470 3.000
PIN "C2'" "N1'" "C4'" 109.470 3.000
PIN "C2'" "N1'" "C3'" 109.470 3.000
PIN "C4'" "N1'" "C3'" 109.470 3.000
PIN "N1'" "C4'" "H4'1" 109.470 3.000
PIN "N1'" "C4'" "H4'2" 109.470 3.000
PIN "N1'" "C4'" C3 109.470 3.000
PIN "H4'1" "C4'" "H4'2" 107.900 3.000
PIN "H4'1" "C4'" C3 109.470 3.000
PIN "H4'2" "C4'" C3 109.470 3.000
PIN "C4'" C3 H32 109.470 3.000
PIN "C4'" C3 H31 109.470 3.000
PIN "C4'" C3 N1 109.470 3.000
PIN H32 C3 H31 107.900 3.000
PIN H32 C3 N1 109.470 3.000
PIN H31 C3 N1 109.470 3.000
PIN "N1'" "C3'" "H3'1" 109.470 3.000
PIN "N1'" "C3'" "H3'2" 109.470 3.000
PIN "N1'" "C3'" C4 109.470 3.000
PIN "H3'1" "C3'" "H3'2" 107.900 3.000
PIN "H3'1" "C3'" C4 109.470 3.000
PIN "H3'2" "C3'" C4 109.470 3.000
PIN "C3'" C4 H41 109.470 3.000
PIN "C3'" C4 H42 109.470 3.000
PIN "C3'" C4 N1 109.470 3.000
PIN H41 C4 H42 107.900 3.000
PIN H41 C4 N1 109.470 3.000
PIN H42 C4 N1 109.470 3.000
PIN C4 N1 C2 109.470 3.000
PIN C4 N1 C3 109.470 3.000
PIN C2 N1 C3 109.470 3.000
PIN N1 C2 H21 109.470 3.000
PIN N1 C2 H22 109.470 3.000
PIN N1 C2 C1 109.470 3.000
PIN H21 C2 H22 107.900 3.000
PIN H21 C2 C1 109.470 3.000
PIN H22 C2 C1 109.470 3.000
PIN C2 C1 H11 109.470 3.000
PIN C2 C1 H12 109.470 3.000
PIN C2 C1 S1 109.500 3.000
PIN H11 C1 H12 107.900 3.000
PIN H11 C1 S1 109.500 3.000
PIN H12 C1 S1 109.500 3.000
PIN C1 S1 O1 109.500 3.000
PIN C1 S1 O2 109.500 3.000
PIN C1 S1 O3 109.500 3.000
PIN O1 S1 O2 109.500 3.000
PIN O1 S1 O3 109.500 3.000
PIN O2 S1 O3 109.500 3.000
PIN S1 O3 HO3 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
PIN var_1 "O2'" "S1'" "O3'" "HO3'" -63.836 20.000 1
PIN var_2 "O2'" "S1'" "C1'" "C2'" 70.283 20.000 1
PIN var_3 "S1'" "C1'" "C2'" "N1'" 179.989 20.000 3
PIN var_4 "C1'" "C2'" "N1'" "C3'" 66.005 20.000 1
PIN var_5 "C2'" "N1'" "C4'" C3 180.000 20.000 1
PIN var_6 "N1'" "C4'" C3 N1 60.000 20.000 3
PIN var_7 "C2'" "N1'" "C3'" C4 180.000 20.000 1
PIN var_8 "N1'" "C3'" C4 N1 -60.000 20.000 3
PIN var_9 "C3'" C4 N1 C2 180.000 20.000 1
PIN var_10 C4 N1 C3 "C4'" -60.000 20.000 1
PIN var_11 C4 N1 C2 C1 66.041 20.000 1
PIN var_12 N1 C2 C1 S1 -179.978 20.000 3
PIN var_13 C2 C1 S1 O3 179.945 20.000 1
PIN var_14 C1 S1 O3 HO3 -179.998 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
PIN chir_01 N1 C2 C3 C4 positiv
PIN chir_02 "N1'" "C2'" "C3'" "C4'" negativ
PIN chir_03 S1 C1 O1 O2 positiv
PIN chir_04 "S1'" "C1'" "O1'" "O2'" negativ
# ------------------------------------------------------
|
