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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
SNI SNI '9-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TET' non-polymer 31 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SNI
#
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
SNI SE SE SE 0.000 0.000 0.000 0.000
SNI C6 C CR6 0.000 -1.625 0.335 -0.385
SNI N1 N NR16 0.000 -1.982 0.821 -1.656
SNI HN1 H H 0.000 -1.251 0.982 -2.378
SNI C2 C CR16 0.000 -3.302 1.083 -1.938
SNI H2 H H 0.000 -3.567 1.458 -2.919
SNI N3 N NRD6 0.000 -4.240 0.892 -1.057
SNI C5 C CR56 0.000 -2.638 0.136 0.543
SNI C4 C CR56 0.000 -3.968 0.424 0.171
SNI N7 N NRD5 0.000 -2.670 -0.307 1.826
SNI C8 C CR15 0.000 -3.902 -0.304 2.254
SNI H8 H H 0.000 -4.215 -0.610 3.245
SNI N9 N NR5 0.000 -4.737 0.139 1.278
SNI "C1'" C CH1 0.000 -6.191 0.282 1.382
SNI "H1'" H H 0.000 -6.549 1.081 0.719
SNI "O4'" O O2 0.000 -6.581 0.543 2.747
SNI "C2'" C CH1 0.000 -6.900 -1.056 1.054
SNI "H2'" H H 0.000 -6.329 -1.909 1.446
SNI "O2'" O OH1 0.000 -7.112 -1.189 -0.353
SNI H1 H H 0.000 -7.554 -2.029 -0.534
SNI "C3'" C CH1 0.000 -8.249 -0.902 1.804
SNI "H3'" H H 0.000 -8.533 -1.849 2.283
SNI "O3'" O OH1 0.000 -9.274 -0.470 0.906
SNI H3 H H 0.000 -10.107 -0.379 1.388
SNI "C4'" C CH1 0.000 -7.965 0.174 2.867
SNI "H4'" H H 0.000 -8.602 1.052 2.689
SNI "C5'" C CH2 0.000 -8.234 -0.388 4.264
SNI "H5'1" H H 0.000 -7.590 -1.252 4.437
SNI "H5'2" H H 0.000 -9.280 -0.695 4.336
SNI "O5'" O OH1 0.000 -7.962 0.614 5.243
SNI "H5'" H H 0.000 -8.133 0.257 6.125
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
SNI SE n/a C6 START
SNI C6 SE C5 .
SNI N1 C6 C2 .
SNI HN1 N1 . .
SNI C2 N1 N3 .
SNI H2 C2 . .
SNI N3 C2 . .
SNI C5 C6 N7 .
SNI C4 C5 . .
SNI N7 C5 C8 .
SNI C8 N7 N9 .
SNI H8 C8 . .
SNI N9 C8 "C1'" .
SNI "C1'" N9 "C2'" .
SNI "H1'" "C1'" . .
SNI "O4'" "C1'" . .
SNI "C2'" "C1'" "C3'" .
SNI "H2'" "C2'" . .
SNI "O2'" "C2'" H1 .
SNI H1 "O2'" . .
SNI "C3'" "C2'" "C4'" .
SNI "H3'" "C3'" . .
SNI "O3'" "C3'" H3 .
SNI H3 "O3'" . .
SNI "C4'" "C3'" "C5'" .
SNI "H4'" "C4'" . .
SNI "C5'" "C4'" "O5'" .
SNI "H5'1" "C5'" . .
SNI "H5'2" "C5'" . .
SNI "O5'" "C5'" "H5'" .
SNI "H5'" "O5'" . END
SNI "C4'" "O4'" . ADD
SNI N9 C4 . ADD
SNI C4 N3 . 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
SNI "O5'" "C5'" single 1.432 0.020
SNI "H5'" "O5'" single 0.967 0.020
SNI "C5'" "C4'" single 1.524 0.020
SNI "H5'1" "C5'" single 1.092 0.020
SNI "H5'2" "C5'" single 1.092 0.020
SNI "C4'" "O4'" single 1.426 0.020
SNI "C4'" "C3'" single 1.524 0.020
SNI "H4'" "C4'" single 1.099 0.020
SNI "O4'" "C1'" single 1.426 0.020
SNI "C1'" N9 single 1.485 0.020
SNI "C2'" "C1'" single 1.524 0.020
SNI "H1'" "C1'" single 1.099 0.020
SNI N9 C4 single 1.337 0.020
SNI N9 C8 single 1.337 0.020
SNI C4 N3 single 1.355 0.020
SNI C4 C5 double 1.490 0.020
SNI N3 C2 double 1.337 0.020
SNI C2 N1 single 1.337 0.020
SNI H2 C2 single 1.083 0.020
SNI N1 C6 single 1.337 0.020
SNI HN1 N1 single 1.040 0.020
SNI C6 SE double 1.570 0.020
SNI C5 C6 single 1.490 0.020
SNI N7 C5 single 1.350 0.020
SNI C8 N7 double 1.350 0.020
SNI H8 C8 single 1.083 0.020
SNI "O2'" "C2'" single 1.432 0.020
SNI "C3'" "C2'" single 1.524 0.020
SNI "H2'" "C2'" single 1.099 0.020
SNI H1 "O2'" single 0.967 0.020
SNI "O3'" "C3'" single 1.432 0.020
SNI "H3'" "C3'" single 1.099 0.020
SNI H3 "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
SNI SE C6 N1 120.000 3.000
SNI SE C6 C5 120.000 3.000
SNI N1 C6 C5 120.000 3.000
SNI C6 N1 HN1 120.000 3.000
SNI C6 N1 C2 120.000 3.000
SNI HN1 N1 C2 120.000 3.000
SNI N1 C2 H2 120.000 3.000
SNI N1 C2 N3 120.000 3.000
SNI H2 C2 N3 120.000 3.000
SNI C2 N3 C4 120.000 3.000
SNI C6 C5 C4 120.000 3.000
SNI C6 C5 N7 132.000 3.000
SNI C4 C5 N7 108.000 3.000
SNI C5 C4 N9 108.000 3.000
SNI C5 C4 N3 120.000 3.000
SNI N9 C4 N3 132.000 3.000
SNI C5 N7 C8 108.000 3.000
SNI N7 C8 H8 126.000 3.000
SNI N7 C8 N9 108.000 3.000
SNI H8 C8 N9 126.000 3.000
SNI C8 N9 "C1'" 126.000 3.000
SNI C8 N9 C4 108.000 3.000
SNI "C1'" N9 C4 126.000 3.000
SNI N9 "C1'" "H1'" 109.470 3.000
SNI N9 "C1'" "O4'" 109.470 3.000
SNI N9 "C1'" "C2'" 109.470 3.000
SNI "H1'" "C1'" "O4'" 109.470 3.000
SNI "H1'" "C1'" "C2'" 108.340 3.000
SNI "O4'" "C1'" "C2'" 109.470 3.000
SNI "C1'" "O4'" "C4'" 111.800 3.000
SNI "C1'" "C2'" "H2'" 108.340 3.000
SNI "C1'" "C2'" "O2'" 109.470 3.000
SNI "C1'" "C2'" "C3'" 111.000 3.000
SNI "H2'" "C2'" "O2'" 109.470 3.000
SNI "H2'" "C2'" "C3'" 108.340 3.000
SNI "O2'" "C2'" "C3'" 109.470 3.000
SNI "C2'" "O2'" H1 109.470 3.000
SNI "C2'" "C3'" "H3'" 108.340 3.000
SNI "C2'" "C3'" "O3'" 109.470 3.000
SNI "C2'" "C3'" "C4'" 111.000 3.000
SNI "H3'" "C3'" "O3'" 109.470 3.000
SNI "H3'" "C3'" "C4'" 108.340 3.000
SNI "O3'" "C3'" "C4'" 109.470 3.000
SNI "C3'" "O3'" H3 109.470 3.000
SNI "C3'" "C4'" "H4'" 108.340 3.000
SNI "C3'" "C4'" "C5'" 111.000 3.000
SNI "C3'" "C4'" "O4'" 109.470 3.000
SNI "H4'" "C4'" "C5'" 108.340 3.000
SNI "H4'" "C4'" "O4'" 109.470 3.000
SNI "C5'" "C4'" "O4'" 109.470 3.000
SNI "C4'" "C5'" "H5'1" 109.470 3.000
SNI "C4'" "C5'" "H5'2" 109.470 3.000
SNI "C4'" "C5'" "O5'" 109.470 3.000
SNI "H5'1" "C5'" "H5'2" 107.900 3.000
SNI "H5'1" "C5'" "O5'" 109.470 3.000
SNI "H5'2" "C5'" "O5'" 109.470 3.000
SNI "C5'" "O5'" "H5'" 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
SNI CONST_1 SE C6 N1 C2 180.000 0.000 0
SNI CONST_2 C6 N1 C2 N3 0.000 0.000 0
SNI CONST_3 N1 C2 N3 C4 0.000 0.000 0
SNI CONST_4 SE C6 C5 N7 0.000 0.000 0
SNI CONST_5 C6 C5 C4 N9 180.000 0.000 0
SNI CONST_6 C5 C4 N3 C2 0.000 0.000 0
SNI CONST_7 C6 C5 N7 C8 180.000 0.000 0
SNI CONST_8 C5 N7 C8 N9 0.000 0.000 0
SNI CONST_9 N7 C8 N9 "C1'" 180.000 0.000 0
SNI CONST_10 C8 N9 C4 C5 0.000 0.000 0
SNI var_1 C8 N9 "C1'" "C2'" -85.626 20.000 1
SNI var_2 N9 "C1'" "O4'" "C4'" -150.000 20.000 1
SNI var_3 N9 "C1'" "C2'" "C3'" 150.000 20.000 3
SNI var_4 "C1'" "C2'" "O2'" H1 179.961 20.000 1
SNI var_5 "C1'" "C2'" "C3'" "C4'" -30.000 20.000 3
SNI var_6 "C2'" "C3'" "O3'" H3 179.944 20.000 1
SNI var_7 "C2'" "C3'" "C4'" "C5'" -120.000 20.000 3
SNI var_8 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
SNI var_9 "C3'" "C4'" "C5'" "O5'" 179.710 20.000 3
SNI var_10 "C4'" "C5'" "O5'" "H5'" 179.978 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
SNI chir_01 "C4'" "C5'" "O4'" "C3'" negativ
SNI chir_02 "C1'" "O4'" N9 "C2'" negativ
SNI chir_03 "C2'" "C1'" "O2'" "C3'" positiv
SNI chir_04 "C3'" "C4'" "C2'" "O3'" positiv
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
SNI plan-1 N9 0.020
SNI plan-1 "C1'" 0.020
SNI plan-1 C4 0.020
SNI plan-1 C8 0.020
SNI plan-1 N7 0.020
SNI plan-1 N3 0.020
SNI plan-1 C5 0.020
SNI plan-1 C2 0.020
SNI plan-1 N1 0.020
SNI plan-1 C6 0.020
SNI plan-1 H2 0.020
SNI plan-1 HN1 0.020
SNI plan-1 SE 0.020
SNI plan-1 H8 0.020
# ------------------------------------------------------
|
