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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
TPC TPC '. ' non-polymer 34 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TPC
#
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
TPC OP1 O O 0.000 0.000 0.000 0.000
TPC P P P 0.000 -0.532 -1.276 -0.593
TPC OP3 O OH1 0.000 -1.298 -2.202 0.497
TPC HO3P H H 0.000 -0.887 -2.386 1.355
TPC OP2 O OH1 0.000 0.646 -2.274 -1.093
TPC HO2P H H 0.000 1.397 -2.469 -0.514
TPC "S5'" S S2 0.000 -1.835 -0.893 -2.187
TPC "C5'" C CH2 0.000 -3.179 0.092 -1.471
TPC "H5'1" H H 0.000 -2.760 1.009 -1.050
TPC "H5'2" H H 0.000 -3.657 -0.486 -0.677
TPC "C4'" C CH1 0.000 -4.209 0.445 -2.535
TPC "H4'" H H 0.000 -3.722 0.973 -3.367
TPC "C3'" C CH1 0.000 -5.360 1.281 -1.993
TPC H1 H H 0.000 -5.032 1.918 -1.160
TPC "O3'" O OH1 0.000 -5.932 2.058 -3.043
TPC "H3'" H H 0.000 -5.973 2.984 -2.771
TPC "C2'" C CH2 0.000 -6.352 0.240 -1.530
TPC "H2'2" H H 0.000 -7.386 0.587 -1.582
TPC "H2'1" H H 0.000 -6.142 -0.127 -0.523
TPC "O4'" O O2 0.000 -4.793 -0.784 -3.010
TPC "C1'" C CH1 0.000 -6.142 -0.882 -2.534
TPC "H1'" H H 0.000 -6.832 -0.743 -3.378
TPC N1 N NR6 0.000 -6.352 -2.182 -1.966
TPC C2 C CR6 0.000 -7.605 -2.838 -2.037
TPC O2 O O 0.000 -8.568 -2.309 -2.595
TPC N3 N NRD6 0.000 -7.733 -4.093 -1.466
TPC C4 C CR6 0.000 -6.723 -4.670 -0.870
TPC N4 N NH2 0.000 -6.872 -5.917 -0.309
TPC HN42 H H 0.000 -7.797 -6.283 -0.112
TPC HN41 H H 0.000 -6.059 -6.481 -0.088
TPC C5 C CR16 0.000 -5.394 -4.013 -0.776
TPC H5 H H 0.000 -4.555 -4.488 -0.283
TPC C6 C CR16 0.000 -5.291 -2.807 -1.331
TPC H6 H H 0.000 -4.338 -2.294 -1.285
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
TPC OP1 n/a P START
TPC P OP1 "S5'" .
TPC OP3 P HO3P .
TPC HO3P OP3 . .
TPC OP2 P HO2P .
TPC HO2P OP2 . .
TPC "S5'" P "C5'" .
TPC "C5'" "S5'" "C4'" .
TPC "H5'1" "C5'" . .
TPC "H5'2" "C5'" . .
TPC "C4'" "C5'" "O4'" .
TPC "H4'" "C4'" . .
TPC "C3'" "C4'" "C2'" .
TPC H1 "C3'" . .
TPC "O3'" "C3'" "H3'" .
TPC "H3'" "O3'" . .
TPC "C2'" "C3'" "H2'1" .
TPC "H2'2" "C2'" . .
TPC "H2'1" "C2'" . .
TPC "O4'" "C4'" "C1'" .
TPC "C1'" "O4'" N1 .
TPC "H1'" "C1'" . .
TPC N1 "C1'" C2 .
TPC C2 N1 N3 .
TPC O2 C2 . .
TPC N3 C2 C4 .
TPC C4 N3 C5 .
TPC N4 C4 HN41 .
TPC HN42 N4 . .
TPC HN41 N4 . .
TPC C5 C4 C6 .
TPC H5 C5 . .
TPC C6 C5 H6 .
TPC H6 C6 . END
TPC N1 C6 . ADD
TPC "C2'" "C1'" . 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
TPC "C5'" "S5'" single 1.762 0.020
TPC "S5'" P single 2.050 0.020
TPC N1 C6 single 1.337 0.020
TPC C2 N1 single 1.410 0.020
TPC N1 "C1'" single 1.465 0.020
TPC C6 C5 double 1.390 0.020
TPC H6 C6 single 1.083 0.020
TPC O2 C2 double 1.250 0.020
TPC N3 C2 single 1.350 0.020
TPC C4 N3 double 1.350 0.020
TPC N4 C4 single 1.355 0.020
TPC C5 C4 single 1.390 0.020
TPC HN41 N4 single 1.010 0.020
TPC HN42 N4 single 1.010 0.020
TPC H5 C5 single 1.083 0.020
TPC "C2'" "C1'" single 1.524 0.020
TPC "C2'" "C3'" single 1.524 0.020
TPC "H2'1" "C2'" single 1.092 0.020
TPC "H2'2" "C2'" single 1.092 0.020
TPC "C4'" "C5'" single 1.524 0.020
TPC "H5'1" "C5'" single 1.092 0.020
TPC "H5'2" "C5'" single 1.092 0.020
TPC "O4'" "C4'" single 1.426 0.020
TPC "C3'" "C4'" single 1.524 0.020
TPC "H4'" "C4'" single 1.099 0.020
TPC "C1'" "O4'" single 1.426 0.020
TPC "H1'" "C1'" single 1.099 0.020
TPC "O3'" "C3'" single 1.432 0.020
TPC H1 "C3'" single 1.099 0.020
TPC "H3'" "O3'" single 0.967 0.020
TPC P OP1 double 1.480 0.020
TPC OP2 P single 1.610 0.020
TPC OP3 P single 1.610 0.020
TPC HO2P OP2 single 0.967 0.020
TPC HO3P OP3 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
TPC OP1 P OP3 109.500 3.000
TPC OP1 P OP2 109.500 3.000
TPC OP1 P "S5'" 109.500 3.000
TPC OP3 P OP2 109.500 3.000
TPC OP3 P "S5'" 109.500 3.000
TPC OP2 P "S5'" 109.500 3.000
TPC P OP3 HO3P 120.000 3.000
TPC P OP2 HO2P 120.000 3.000
TPC P "S5'" "C5'" 105.070 3.000
TPC "S5'" "C5'" "H5'1" 109.500 3.000
TPC "S5'" "C5'" "H5'2" 109.500 3.000
TPC "S5'" "C5'" "C4'" 109.500 3.000
TPC "H5'1" "C5'" "H5'2" 107.900 3.000
TPC "H5'1" "C5'" "C4'" 109.470 3.000
TPC "H5'2" "C5'" "C4'" 109.470 3.000
TPC "C5'" "C4'" "H4'" 108.340 3.000
TPC "C5'" "C4'" "C3'" 111.000 3.000
TPC "C5'" "C4'" "O4'" 109.470 3.000
TPC "H4'" "C4'" "C3'" 108.340 3.000
TPC "H4'" "C4'" "O4'" 109.470 3.000
TPC "C3'" "C4'" "O4'" 109.470 3.000
TPC "C4'" "C3'" H1 108.340 3.000
TPC "C4'" "C3'" "O3'" 109.470 3.000
TPC "C4'" "C3'" "C2'" 111.000 3.000
TPC H1 "C3'" "O3'" 109.470 3.000
TPC H1 "C3'" "C2'" 108.340 3.000
TPC "O3'" "C3'" "C2'" 109.470 3.000
TPC "C3'" "O3'" "H3'" 109.470 3.000
TPC "C3'" "C2'" "H2'2" 109.470 3.000
TPC "C3'" "C2'" "H2'1" 109.470 3.000
TPC "C3'" "C2'" "C1'" 111.000 3.000
TPC "H2'2" "C2'" "H2'1" 107.900 3.000
TPC "H2'2" "C2'" "C1'" 109.470 3.000
TPC "H2'1" "C2'" "C1'" 109.470 3.000
TPC "C4'" "O4'" "C1'" 111.800 3.000
TPC "O4'" "C1'" "H1'" 109.470 3.000
TPC "O4'" "C1'" N1 109.470 3.000
TPC "O4'" "C1'" "C2'" 109.470 3.000
TPC "H1'" "C1'" N1 109.470 3.000
TPC "H1'" "C1'" "C2'" 108.340 3.000
TPC N1 "C1'" "C2'" 109.470 3.000
TPC "C1'" N1 C2 120.000 3.000
TPC "C1'" N1 C6 120.000 3.000
TPC C2 N1 C6 120.000 3.000
TPC N1 C2 O2 120.000 3.000
TPC N1 C2 N3 120.000 3.000
TPC O2 C2 N3 120.000 3.000
TPC C2 N3 C4 120.000 3.000
TPC N3 C4 N4 120.000 3.000
TPC N3 C4 C5 120.000 3.000
TPC N4 C4 C5 120.000 3.000
TPC C4 N4 HN42 120.000 3.000
TPC C4 N4 HN41 120.000 3.000
TPC HN42 N4 HN41 120.000 3.000
TPC C4 C5 H5 120.000 3.000
TPC C4 C5 C6 120.000 3.000
TPC H5 C5 C6 120.000 3.000
TPC C5 C6 H6 120.000 3.000
TPC C5 C6 N1 120.000 3.000
TPC H6 C6 N1 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
TPC var_1 OP1 P OP3 HO3P -48.088 20.000 1
TPC var_2 OP1 P OP2 HO2P 48.057 20.000 1
TPC var_3 OP1 P "S5'" "C5'" -60.026 20.000 1
TPC var_4 P "S5'" "C5'" "C4'" 179.984 20.000 1
TPC var_5 "S5'" "C5'" "C4'" "O4'" 63.262 20.000 3
TPC var_6 "C5'" "C4'" "C3'" "C2'" -90.000 20.000 3
TPC var_7 "C4'" "C3'" "O3'" "H3'" -128.004 20.000 1
TPC var_8 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
TPC var_9 "C3'" "C2'" "C1'" "O4'" 30.000 20.000 3
TPC var_10 "C5'" "C4'" "O4'" "C1'" 120.000 20.000 1
TPC var_11 "C4'" "O4'" "C1'" N1 -120.000 20.000 1
TPC var_12 "O4'" "C1'" N1 C2 -147.138 20.000 1
TPC CONST_1 "C1'" N1 C6 C5 180.000 0.000 0
TPC CONST_2 "C1'" N1 C2 N3 180.000 0.000 0
TPC CONST_3 N1 C2 N3 C4 0.000 0.000 0
TPC CONST_4 C2 N3 C4 C5 0.000 0.000 0
TPC CONST_5 N3 C4 N4 HN41 162.324 0.000 0
TPC CONST_6 N3 C4 C5 C6 0.000 0.000 0
TPC CONST_7 C4 C5 C6 N1 0.000 0.000 0
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
TPC chir_01 "C4'" "C5'" "O4'" "C3'" negativ
TPC chir_02 "C1'" N1 "C2'" "O4'" negativ
TPC chir_03 "C3'" "C2'" "C4'" "O3'" 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
TPC plan-1 N1 0.020
TPC plan-1 C6 0.020
TPC plan-1 C2 0.020
TPC plan-1 "C1'" 0.020
TPC plan-1 N3 0.020
TPC plan-1 C4 0.020
TPC plan-1 C5 0.020
TPC plan-1 H6 0.020
TPC plan-1 O2 0.020
TPC plan-1 N4 0.020
TPC plan-1 H5 0.020
TPC plan-1 HN42 0.020
TPC plan-1 HN41 0.020
TPC plan-2 N4 0.020
TPC plan-2 C4 0.020
TPC plan-2 HN41 0.020
TPC plan-2 HN42 0.020
# ------------------------------------------------------
|
