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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
TC1 TC1 '3-(5-PHOSPHO-2-DEOXY-BETA-D-RIBOFURA' DNA 41 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TC1
#
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
TC1 OP3 O OP -0.666 0.000 0.000 0.000
TC1 P P P 0.000 -0.468 -1.270 -0.677
TC1 OP1 O OP -0.666 0.632 -2.114 -1.283
TC1 OP2 O OP -0.666 -1.291 -1.952 0.393
TC1 "O5'" O O2 0.000 -1.574 -0.731 -1.729
TC1 "C5'" C CH2 0.000 -2.639 0.067 -1.240
TC1 "H5'" H H 0.000 -2.239 0.970 -0.775
TC1 "H5''" H H 0.000 -3.214 -0.497 -0.502
TC1 "C4'" C CH1 0.000 -3.543 0.450 -2.404
TC1 "H4'" H H 0.000 -2.959 0.977 -3.172
TC1 "O4'" O O2 0.000 -4.094 -0.763 -2.954
TC1 "C1'" C CH1 0.000 -5.488 -0.840 -2.626
TC1 "H1'" H H 0.000 -6.081 -0.679 -3.537
TC1 N1 N NR6 0.000 -5.781 -2.141 -2.099
TC1 C14 C CR16 0.000 -4.827 -2.805 -1.365
TC1 H14 H H 0.000 -3.868 -2.329 -1.200
TC1 C13 C CR66 0.000 -5.041 -4.018 -0.847
TC1 S12 S S2 0.000 -3.842 -4.834 0.067
TC1 C11 C CR66 0.000 -4.620 -6.369 0.513
TC1 C10 C CR16 0.000 -3.865 -7.267 1.287
TC1 H10 H H 0.000 -2.857 -7.002 1.581
TC1 C9 C CR16 0.000 -4.397 -8.495 1.682
TC1 H9 H H 0.000 -3.803 -9.177 2.277
TC1 C8 C CR16 0.000 -5.690 -8.839 1.309
TC1 H8 H H 0.000 -6.108 -9.791 1.612
TC1 C7 C CR16 0.000 -6.445 -7.955 0.542
TC1 H7 H H 0.000 -7.453 -8.228 0.254
TC1 C6 C CR66 0.000 -5.923 -6.713 0.135
TC1 N5 N NR16 0.000 -6.730 -5.863 -0.634
TC1 H5 H H 0.000 -7.684 -6.204 -0.867
TC1 C4 C CR66 0.000 -6.379 -4.618 -1.111
TC1 N3 N NRD6 0.000 -7.280 -3.973 -1.815
TC1 C2 C CR6 0.000 -7.034 -2.719 -2.340
TC1 O2 O O 0.000 -7.902 -2.141 -2.996
TC1 "C2'" C CH2 0.000 -5.784 0.276 -1.637
TC1 "H2'" H H 0.000 -5.666 -0.037 -0.597
TC1 "H2''" H H 0.000 -6.776 0.712 -1.774
TC1 "C3'" C CH1 0.000 -4.729 1.303 -1.979
TC1 "H3'" H H 0.000 -4.481 1.925 -1.107
TC1 "O3'" O OH1 0.000 -5.171 2.101 -3.075
TC1 "HO3'" H H 0.000 -5.043 3.032 -2.824
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
TC1 OP3 n/a P START
TC1 P OP3 "O5'" .
TC1 OP1 P . .
TC1 OP2 P . .
TC1 "O5'" P "C5'" .
TC1 "C5'" "O5'" "C4'" .
TC1 "H5'" "C5'" . .
TC1 "H5''" "C5'" . .
TC1 "C4'" "C5'" "O4'" .
TC1 "H4'" "C4'" . .
TC1 "O4'" "C4'" "C1'" .
TC1 "C1'" "O4'" "C2'" .
TC1 "H1'" "C1'" . .
TC1 N1 "C1'" C14 .
TC1 C14 N1 C13 .
TC1 H14 C14 . .
TC1 C13 C14 S12 .
TC1 S12 C13 C11 .
TC1 C11 S12 C10 .
TC1 C10 C11 C9 .
TC1 H10 C10 . .
TC1 C9 C10 C8 .
TC1 H9 C9 . .
TC1 C8 C9 C7 .
TC1 H8 C8 . .
TC1 C7 C8 C6 .
TC1 H7 C7 . .
TC1 C6 C7 N5 .
TC1 N5 C6 C4 .
TC1 H5 N5 . .
TC1 C4 N5 N3 .
TC1 N3 C4 C2 .
TC1 C2 N3 O2 .
TC1 O2 C2 . .
TC1 "C2'" "C1'" "C3'" .
TC1 "H2'" "C2'" . .
TC1 "H2''" "C2'" . .
TC1 "C3'" "C2'" "O3'" .
TC1 "H3'" "C3'" . .
TC1 "O3'" "C3'" . END
TC1 "HO3'" "O3'" . .
TC1 "C4'" "C3'" . ADD
TC1 N1 C2 . ADD
TC1 C4 C13 . ADD
TC1 C6 C11 . 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
TC1 OP1 P deloc 1.510 0.020
TC1 OP2 P deloc 1.510 0.020
TC1 "O5'" P single 1.610 0.020
TC1 P OP3 deloc 1.510 0.020
TC1 "C5'" "O5'" single 1.426 0.020
TC1 "C4'" "C5'" single 1.524 0.020
TC1 "H5'" "C5'" single 1.092 0.020
TC1 "H5''" "C5'" single 1.092 0.020
TC1 "C4'" "C3'" single 1.524 0.020
TC1 "O4'" "C4'" single 1.426 0.020
TC1 "H4'" "C4'" single 1.099 0.020
TC1 "C3'" "C2'" single 1.524 0.020
TC1 "O3'" "C3'" single 1.432 0.020
TC1 "H3'" "C3'" single 1.099 0.020
TC1 "C2'" "C1'" single 1.524 0.020
TC1 "H2'" "C2'" single 1.092 0.020
TC1 "H2''" "C2'" single 1.092 0.020
TC1 "C1'" "O4'" single 1.426 0.020
TC1 N1 "C1'" single 1.465 0.020
TC1 "H1'" "C1'" single 1.099 0.020
TC1 N1 C2 single 1.410 0.020
TC1 C14 N1 single 1.337 0.020
TC1 O2 C2 double 1.250 0.020
TC1 C2 N3 single 1.350 0.020
TC1 N3 C4 double 1.350 0.020
TC1 C4 C13 single 1.490 0.020
TC1 C4 N5 single 1.337 0.020
TC1 N5 C6 single 1.337 0.020
TC1 C6 C11 double 1.490 0.020
TC1 C6 C7 single 1.390 0.020
TC1 C13 C14 double 1.390 0.020
TC1 H14 C14 single 1.083 0.020
TC1 S12 C13 single 1.695 0.020
TC1 H5 N5 single 1.040 0.020
TC1 C11 S12 single 1.695 0.020
TC1 C10 C11 single 1.390 0.020
TC1 C7 C8 double 1.390 0.020
TC1 H7 C7 single 1.083 0.020
TC1 C8 C9 single 1.390 0.020
TC1 H8 C8 single 1.083 0.020
TC1 C9 C10 double 1.390 0.020
TC1 H9 C9 single 1.083 0.020
TC1 H10 C10 single 1.083 0.020
TC1 "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
TC1 OP3 P OP1 119.900 3.000
TC1 OP3 P OP2 119.900 3.000
TC1 OP3 P "O5'" 108.200 3.000
TC1 OP1 P OP2 119.900 3.000
TC1 OP1 P "O5'" 108.200 3.000
TC1 OP2 P "O5'" 108.200 3.000
TC1 P "O5'" "C5'" 120.500 3.000
TC1 "O5'" "C5'" "H5'" 109.470 3.000
TC1 "O5'" "C5'" "H5''" 109.470 3.000
TC1 "O5'" "C5'" "C4'" 109.470 3.000
TC1 "H5'" "C5'" "H5''" 107.900 3.000
TC1 "H5'" "C5'" "C4'" 109.470 3.000
TC1 "H5''" "C5'" "C4'" 109.470 3.000
TC1 "C5'" "C4'" "H4'" 108.340 3.000
TC1 "C5'" "C4'" "O4'" 109.470 3.000
TC1 "C5'" "C4'" "C3'" 111.000 3.000
TC1 "H4'" "C4'" "O4'" 109.470 3.000
TC1 "H4'" "C4'" "C3'" 108.340 3.000
TC1 "O4'" "C4'" "C3'" 109.470 3.000
TC1 "C4'" "O4'" "C1'" 111.800 3.000
TC1 "O4'" "C1'" "H1'" 109.470 3.000
TC1 "O4'" "C1'" N1 109.470 3.000
TC1 "O4'" "C1'" "C2'" 109.470 3.000
TC1 "H1'" "C1'" N1 109.470 3.000
TC1 "H1'" "C1'" "C2'" 108.340 3.000
TC1 N1 "C1'" "C2'" 109.470 3.000
TC1 "C1'" N1 C14 120.000 3.000
TC1 "C1'" N1 C2 120.000 3.000
TC1 C14 N1 C2 120.000 3.000
TC1 N1 C14 H14 120.000 3.000
TC1 N1 C14 C13 120.000 3.000
TC1 H14 C14 C13 120.000 3.000
TC1 C14 C13 S12 120.000 3.000
TC1 C14 C13 C4 120.000 3.000
TC1 S12 C13 C4 120.000 3.000
TC1 C13 S12 C11 103.802 3.000
TC1 S12 C11 C10 120.000 3.000
TC1 S12 C11 C6 120.000 3.000
TC1 C10 C11 C6 120.000 3.000
TC1 C11 C10 H10 120.000 3.000
TC1 C11 C10 C9 120.000 3.000
TC1 H10 C10 C9 120.000 3.000
TC1 C10 C9 H9 120.000 3.000
TC1 C10 C9 C8 120.000 3.000
TC1 H9 C9 C8 120.000 3.000
TC1 C9 C8 H8 120.000 3.000
TC1 C9 C8 C7 120.000 3.000
TC1 H8 C8 C7 120.000 3.000
TC1 C8 C7 H7 120.000 3.000
TC1 C8 C7 C6 120.000 3.000
TC1 H7 C7 C6 120.000 3.000
TC1 C7 C6 N5 120.000 3.000
TC1 C7 C6 C11 120.000 3.000
TC1 N5 C6 C11 120.000 3.000
TC1 C6 N5 H5 120.000 3.000
TC1 C6 N5 C4 120.000 3.000
TC1 H5 N5 C4 120.000 3.000
TC1 N5 C4 N3 120.000 3.000
TC1 N5 C4 C13 120.000 3.000
TC1 N3 C4 C13 120.000 3.000
TC1 C4 N3 C2 120.000 3.000
TC1 N3 C2 O2 120.000 3.000
TC1 N3 C2 N1 120.000 3.000
TC1 O2 C2 N1 120.000 3.000
TC1 "C1'" "C2'" "H2'" 109.470 3.000
TC1 "C1'" "C2'" "H2''" 109.470 3.000
TC1 "C1'" "C2'" "C3'" 111.000 3.000
TC1 "H2'" "C2'" "H2''" 107.900 3.000
TC1 "H2'" "C2'" "C3'" 109.470 3.000
TC1 "H2''" "C2'" "C3'" 109.470 3.000
TC1 "C2'" "C3'" "H3'" 108.340 3.000
TC1 "C2'" "C3'" "O3'" 109.470 3.000
TC1 "C2'" "C3'" "C4'" 111.000 3.000
TC1 "H3'" "C3'" "O3'" 109.470 3.000
TC1 "H3'" "C3'" "C4'" 108.340 3.000
TC1 "O3'" "C3'" "C4'" 109.470 3.000
TC1 "C3'" "O3'" "HO3'" 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
TC1 var_1 OP3 P "O5'" "C5'" -54.231 20.000 1
TC1 var_2 P "O5'" "C5'" "C4'" 179.971 20.000 1
TC1 var_3 "O5'" "C5'" "C4'" "O4'" 62.425 20.000 3
TC1 var_4 "C5'" "C4'" "C3'" "C2'" -90.000 20.000 3
TC1 var_5 "C5'" "C4'" "O4'" "C1'" 120.000 20.000 1
TC1 var_6 "C4'" "O4'" "C1'" "C2'" 0.000 20.000 1
TC1 var_7 "O4'" "C1'" N1 C14 32.860 20.000 1
TC1 CONST_1 "C1'" N1 C2 N3 180.000 0.000 0
TC1 CONST_2 "C1'" N1 C14 C13 180.000 0.000 0
TC1 CONST_3 N1 C14 C13 S12 180.000 0.000 0
TC1 CONST_4 C14 C13 S12 C11 180.000 0.000 0
TC1 CONST_5 C13 S12 C11 C10 180.000 0.000 0
TC1 CONST_6 S12 C11 C10 C9 180.000 0.000 0
TC1 CONST_7 C11 C10 C9 C8 0.000 0.000 0
TC1 CONST_8 C10 C9 C8 C7 0.000 0.000 0
TC1 CONST_9 C9 C8 C7 C6 0.000 0.000 0
TC1 CONST_10 C8 C7 C6 N5 180.000 0.000 0
TC1 CONST_11 C7 C6 C11 S12 180.000 0.000 0
TC1 CONST_12 C7 C6 N5 C4 180.000 0.000 0
TC1 CONST_13 C6 N5 C4 N3 180.000 0.000 0
TC1 CONST_14 N5 C4 C13 C14 180.000 0.000 0
TC1 CONST_15 N5 C4 N3 C2 180.000 0.000 0
TC1 CONST_16 C4 N3 C2 O2 180.000 0.000 0
TC1 var_8 "O4'" "C1'" "C2'" "C3'" 30.000 20.000 3
TC1 var_9 "C1'" "C2'" "C3'" "O3'" 90.000 20.000 3
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
TC1 chir_01 "C4'" "C5'" "C3'" "O4'" positiv
TC1 chir_02 "C3'" "C4'" "C2'" "O3'" positiv
TC1 chir_03 "C1'" "C2'" "O4'" N1 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
TC1 plan-1 N1 0.020
TC1 plan-1 "C1'" 0.020
TC1 plan-1 C2 0.020
TC1 plan-1 C14 0.020
TC1 plan-1 N3 0.020
TC1 plan-1 O2 0.020
TC1 plan-1 C4 0.020
TC1 plan-1 C13 0.020
TC1 plan-1 N5 0.020
TC1 plan-1 S12 0.020
TC1 plan-1 H14 0.020
TC1 plan-1 C6 0.020
TC1 plan-1 H5 0.020
TC1 plan-1 C11 0.020
TC1 plan-1 C7 0.020
TC1 plan-1 C8 0.020
TC1 plan-1 C9 0.020
TC1 plan-1 C10 0.020
TC1 plan-1 H7 0.020
TC1 plan-1 H8 0.020
TC1 plan-1 H9 0.020
TC1 plan-1 H10 0.020
# ------------------------------------------------------
|
