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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
DTP DTP '. ' non-polymer 42 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DTP
#
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
DTP O2A O OP -0.500 0.000 0.000 0.000
DTP PA P P 0.000 -1.103 -0.183 0.975
DTP O1A O OP -0.500 -1.394 1.110 1.639
DTP O3A O O2 0.000 -0.666 -1.269 2.078
DTP PB P P 0.000 0.649 -0.690 2.806
DTP O1B O OP -0.500 1.725 -0.499 1.803
DTP O2B O OP -0.500 0.329 0.610 3.443
DTP O3B O O2 0.000 1.143 -1.733 3.930
DTP PG P P 0.000 2.454 -1.093 4.613
DTP O3G O OP -0.666 3.523 -0.891 3.561
DTP O2G O OP -0.666 2.971 -2.028 5.684
DTP O1G O OP -0.666 2.100 0.240 5.235
DTP "O5'" O O2 0.000 -2.418 -0.699 0.204
DTP "C5'" C CH2 0.000 -2.753 0.301 -0.758
DTP "H5'1" H H 0.000 -1.922 0.428 -1.454
DTP "H5'2" H H 0.000 -2.947 1.246 -0.246
DTP "C4'" C CH1 0.000 -4.003 -0.130 -1.528
DTP "H4'" H H 0.000 -3.843 -1.105 -2.010
DTP "C3'" C CH1 0.000 -4.391 0.939 -2.581
DTP "H3'" H H 0.000 -4.216 1.953 -2.193
DTP "O3'" O OH1 0.000 -3.682 0.732 -3.804
DTP "HO3'" H H 0.000 -4.006 1.352 -4.472
DTP "C2'" C CH2 0.000 -5.905 0.675 -2.769
DTP "H2'1" H H 0.000 -6.106 0.051 -3.643
DTP "H2'2" H H 0.000 -6.476 1.602 -2.846
DTP "C1'" C CH1 0.000 -6.318 -0.080 -1.491
DTP "H1'" H H 0.000 -6.677 -1.086 -1.751
DTP "O4'" O O2 0.000 -5.153 -0.178 -0.654
DTP N9 N NR5 0.000 -7.371 0.661 -0.794
DTP C4 C CR56 0.000 -8.723 0.516 -0.978
DTP C5 C CR56 0.000 -9.333 1.430 -0.103
DTP N7 N NRD5 0.000 -8.341 2.068 0.563
DTP C8 C CR15 0.000 -7.188 1.620 0.157
DTP H8 H H 0.000 -6.226 1.960 0.521
DTP N3 N NRD6 0.000 -9.489 -0.247 -1.749
DTP C2 C CR16 0.000 -10.801 -0.154 -1.697
DTP H2 H H 0.000 -11.395 -0.790 -2.341
DTP N1 N NRD6 0.000 -11.419 0.687 -0.888
DTP C6 C CR6 0.000 -10.737 1.489 -0.078
DTP N6 N NH2 0.000 -11.393 2.366 0.768
DTP HN62 H H 0.000 -10.868 2.977 1.385
DTP HN61 H H 0.000 -12.407 2.409 0.780
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
DTP O2A n/a PA START
DTP PA O2A "O5'" .
DTP O1A PA . .
DTP O3A PA PB .
DTP PB O3A O3B .
DTP O1B PB . .
DTP O2B PB . .
DTP O3B PB PG .
DTP PG O3B O1G .
DTP O3G PG . .
DTP O2G PG . .
DTP O1G PG . .
DTP "O5'" PA "C5'" .
DTP "C5'" "O5'" "C4'" .
DTP "H5'1" "C5'" . .
DTP "H5'2" "C5'" . .
DTP "C4'" "C5'" "C3'" .
DTP "H4'" "C4'" . .
DTP "C3'" "C4'" "C2'" .
DTP "H3'" "C3'" . .
DTP "O3'" "C3'" "HO3'" .
DTP "HO3'" "O3'" . .
DTP "C2'" "C3'" "C1'" .
DTP "H2'1" "C2'" . .
DTP "H2'2" "C2'" . .
DTP "C1'" "C2'" N9 .
DTP "H1'" "C1'" . .
DTP "O4'" "C1'" . .
DTP N9 "C1'" C4 .
DTP C4 N9 N3 .
DTP C5 C4 N7 .
DTP N7 C5 C8 .
DTP C8 N7 H8 .
DTP H8 C8 . .
DTP N3 C4 C2 .
DTP C2 N3 N1 .
DTP H2 C2 . .
DTP N1 C2 C6 .
DTP C6 N1 N6 .
DTP N6 C6 HN61 .
DTP HN62 N6 . .
DTP HN61 N6 . END
DTP "C4'" "O4'" . ADD
DTP N9 C8 . ADD
DTP C5 C6 . 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
DTP O1G PG deloc 1.510 0.020
DTP O2G PG deloc 1.510 0.020
DTP O3G PG deloc 1.510 0.020
DTP PG O3B single 1.610 0.020
DTP O1B PB deloc 1.510 0.020
DTP O2B PB deloc 1.510 0.020
DTP O3B PB single 1.610 0.020
DTP PB O3A single 1.610 0.020
DTP O1A PA deloc 1.510 0.020
DTP PA O2A deloc 1.510 0.020
DTP O3A PA single 1.610 0.020
DTP "O5'" PA single 1.610 0.020
DTP "C5'" "O5'" single 1.426 0.020
DTP "C4'" "C5'" single 1.524 0.020
DTP "H5'1" "C5'" single 1.092 0.020
DTP "H5'2" "C5'" single 1.092 0.020
DTP "C4'" "O4'" single 1.426 0.020
DTP "C3'" "C4'" single 1.524 0.020
DTP "H4'" "C4'" single 1.099 0.020
DTP "O4'" "C1'" single 1.426 0.020
DTP "O3'" "C3'" single 1.432 0.020
DTP "C2'" "C3'" single 1.524 0.020
DTP "H3'" "C3'" single 1.099 0.020
DTP "HO3'" "O3'" single 0.967 0.020
DTP "C1'" "C2'" single 1.524 0.020
DTP "H2'1" "C2'" single 1.092 0.020
DTP "H2'2" "C2'" single 1.092 0.020
DTP N9 "C1'" single 1.485 0.020
DTP "H1'" "C1'" single 1.099 0.020
DTP N9 C8 single 1.337 0.020
DTP C4 N9 single 1.337 0.020
DTP C8 N7 double 1.350 0.020
DTP H8 C8 single 1.083 0.020
DTP N7 C5 single 1.350 0.020
DTP C5 C6 single 1.490 0.020
DTP C5 C4 double 1.490 0.020
DTP N6 C6 single 1.355 0.020
DTP C6 N1 double 1.350 0.020
DTP HN61 N6 single 1.010 0.020
DTP HN62 N6 single 1.010 0.020
DTP N1 C2 single 1.337 0.020
DTP C2 N3 double 1.337 0.020
DTP H2 C2 single 1.083 0.020
DTP N3 C4 single 1.355 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
DTP O2A PA O1A 119.900 3.000
DTP O2A PA O3A 108.200 3.000
DTP O2A PA "O5'" 108.200 3.000
DTP O1A PA O3A 108.200 3.000
DTP O1A PA "O5'" 108.200 3.000
DTP O3A PA "O5'" 102.600 3.000
DTP PA O3A PB 120.500 3.000
DTP O3A PB O1B 108.200 3.000
DTP O3A PB O2B 108.200 3.000
DTP O3A PB O3B 102.600 3.000
DTP O1B PB O2B 119.900 3.000
DTP O1B PB O3B 108.200 3.000
DTP O2B PB O3B 108.200 3.000
DTP PB O3B PG 120.500 3.000
DTP O3B PG O3G 108.200 3.000
DTP O3B PG O2G 108.200 3.000
DTP O3B PG O1G 108.200 3.000
DTP O3G PG O2G 119.900 3.000
DTP O3G PG O1G 119.900 3.000
DTP O2G PG O1G 119.900 3.000
DTP PA "O5'" "C5'" 120.500 3.000
DTP "O5'" "C5'" "H5'1" 109.470 3.000
DTP "O5'" "C5'" "H5'2" 109.470 3.000
DTP "O5'" "C5'" "C4'" 109.470 3.000
DTP "H5'1" "C5'" "H5'2" 107.900 3.000
DTP "H5'1" "C5'" "C4'" 109.470 3.000
DTP "H5'2" "C5'" "C4'" 109.470 3.000
DTP "C5'" "C4'" "H4'" 108.340 3.000
DTP "C5'" "C4'" "C3'" 111.000 3.000
DTP "C5'" "C4'" "O4'" 109.470 3.000
DTP "H4'" "C4'" "C3'" 108.340 3.000
DTP "H4'" "C4'" "O4'" 109.470 3.000
DTP "C3'" "C4'" "O4'" 109.470 3.000
DTP "C4'" "C3'" "H3'" 108.340 3.000
DTP "C4'" "C3'" "O3'" 109.470 3.000
DTP "C4'" "C3'" "C2'" 111.000 3.000
DTP "H3'" "C3'" "O3'" 109.470 3.000
DTP "H3'" "C3'" "C2'" 108.340 3.000
DTP "O3'" "C3'" "C2'" 109.470 3.000
DTP "C3'" "O3'" "HO3'" 109.470 3.000
DTP "C3'" "C2'" "H2'1" 109.470 3.000
DTP "C3'" "C2'" "H2'2" 109.470 3.000
DTP "C3'" "C2'" "C1'" 111.000 3.000
DTP "H2'1" "C2'" "H2'2" 107.900 3.000
DTP "H2'1" "C2'" "C1'" 109.470 3.000
DTP "H2'2" "C2'" "C1'" 109.470 3.000
DTP "C2'" "C1'" "H1'" 108.340 3.000
DTP "C2'" "C1'" "O4'" 109.470 3.000
DTP "C2'" "C1'" N9 109.470 3.000
DTP "H1'" "C1'" "O4'" 109.470 3.000
DTP "H1'" "C1'" N9 109.470 3.000
DTP "O4'" "C1'" N9 109.470 3.000
DTP "C1'" "O4'" "C4'" 111.800 3.000
DTP "C1'" N9 C4 126.000 3.000
DTP "C1'" N9 C8 126.000 3.000
DTP C4 N9 C8 108.000 3.000
DTP N9 C4 C5 108.000 3.000
DTP N9 C4 N3 132.000 3.000
DTP C5 C4 N3 120.000 3.000
DTP C4 C5 N7 108.000 3.000
DTP C4 C5 C6 120.000 3.000
DTP N7 C5 C6 132.000 3.000
DTP C5 N7 C8 108.000 3.000
DTP N7 C8 H8 126.000 3.000
DTP N7 C8 N9 108.000 3.000
DTP H8 C8 N9 126.000 3.000
DTP C4 N3 C2 120.000 3.000
DTP N3 C2 H2 120.000 3.000
DTP N3 C2 N1 120.000 3.000
DTP H2 C2 N1 120.000 3.000
DTP C2 N1 C6 120.000 3.000
DTP N1 C6 N6 120.000 3.000
DTP N1 C6 C5 120.000 3.000
DTP N6 C6 C5 120.000 3.000
DTP C6 N6 HN62 120.000 3.000
DTP C6 N6 HN61 120.000 3.000
DTP HN62 N6 HN61 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
DTP var_1 O2A PA O3A PB 60.075 20.000 1
DTP var_2 PA O3A PB O3B 179.980 20.000 1
DTP var_3 O3A PB O3B PG 179.984 20.000 1
DTP var_4 PB O3B PG O1G 59.982 20.000 1
DTP var_5 O2A PA "O5'" "C5'" -60.007 20.000 1
DTP var_6 PA "O5'" "C5'" "C4'" -179.942 20.000 1
DTP var_7 "O5'" "C5'" "C4'" "C3'" 179.981 20.000 3
DTP var_8 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
DTP var_9 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
DTP var_10 "C4'" "C3'" "O3'" "HO3'" 174.193 20.000 1
DTP var_11 "C4'" "C3'" "C2'" "C1'" 30.000 20.000 3
DTP var_12 "C3'" "C2'" "C1'" N9 120.000 20.000 3
DTP var_13 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
DTP var_14 "C2'" "C1'" N9 C4 90.346 20.000 1
DTP CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
DTP CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
DTP CONST_3 N9 C4 C5 N7 0.000 0.000 0
DTP CONST_4 C4 C5 C6 N1 0.000 0.000 0
DTP CONST_5 C4 C5 N7 C8 0.000 0.000 0
DTP CONST_6 C5 N7 C8 N9 0.000 0.000 0
DTP CONST_7 N9 C4 N3 C2 180.000 0.000 0
DTP CONST_8 C4 N3 C2 N1 0.000 0.000 0
DTP CONST_9 N3 C2 N1 C6 0.000 0.000 0
DTP CONST_10 C2 N1 C6 N6 180.000 0.000 0
DTP CONST_11 N1 C6 N6 HN61 -0.032 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
DTP chir_01 "C4'" "C5'" "O4'" "C3'" negativ
DTP chir_02 "C3'" "C4'" "O3'" "C2'" negativ
DTP chir_03 "C1'" "O4'" "C2'" N9 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
DTP plan-1 N9 0.020
DTP plan-1 "C1'" 0.020
DTP plan-1 C8 0.020
DTP plan-1 C4 0.020
DTP plan-1 N7 0.020
DTP plan-1 H8 0.020
DTP plan-1 C5 0.020
DTP plan-1 C6 0.020
DTP plan-1 N1 0.020
DTP plan-1 C2 0.020
DTP plan-1 N3 0.020
DTP plan-1 N6 0.020
DTP plan-1 H2 0.020
DTP plan-1 HN62 0.020
DTP plan-1 HN61 0.020
DTP plan-2 N6 0.020
DTP plan-2 C6 0.020
DTP plan-2 HN61 0.020
DTP plan-2 HN62 0.020
# ------------------------------------------------------
|
