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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
AT4 AT4 '5'-O-[(R)-HYDROXY(THIOPHOSPHONOOXY)P' non-polymer 41 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AT4
#
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
AT4 O1B O O 0.000 0.000 0.000 0.000
AT4 PB P P 0.000 -1.241 0.658 0.542
AT4 O2B O OH1 0.000 -0.965 2.185 1.017
AT4 HO2B H H 0.000 -0.200 2.391 1.575
AT4 S3B S SH1 0.000 -2.029 -0.430 2.152
AT4 HS3B H H 0.000 -1.209 -1.434 2.459
AT4 O3A O O2 0.000 -2.397 0.860 -0.575
AT4 PA P P 0.000 -2.407 1.681 -1.968
AT4 O2A O OP -0.500 -1.395 1.233 -2.956
AT4 O1A O OP -0.500 -2.260 3.094 -1.542
AT4 "O5'" O O2 0.000 -3.946 1.558 -2.454
AT4 "C5'" C CH2 0.000 -4.996 1.957 -1.591
AT4 "H5'1" H H 0.000 -4.888 3.015 -1.342
AT4 "H5'2" H H 0.000 -4.967 1.364 -0.674
AT4 "C4'" C CH1 0.000 -6.324 1.734 -2.300
AT4 "H4'" H H 0.000 -6.339 2.299 -3.242
AT4 "C3'" C CH1 0.000 -7.526 2.123 -1.447
AT4 "H3'" H H 0.000 -7.287 2.936 -0.747
AT4 "O3'" O OH1 0.000 -8.611 2.465 -2.311
AT4 "HO3'" H H 0.000 -8.333 2.365 -3.231
AT4 "C2'" C CH1 0.000 -7.843 0.829 -0.724
AT4 "H2'" H H 0.000 -7.151 0.689 0.118
AT4 "O2'" O OH1 0.000 -9.179 0.762 -0.270
AT4 "HO2'" H H 0.000 -9.471 1.644 -0.008
AT4 "C1'" C CH1 0.000 -7.560 -0.200 -1.809
AT4 "H1'" H H 0.000 -8.442 -0.283 -2.460
AT4 "O4'" O O2 0.000 -6.459 0.321 -2.578
AT4 N9 N NR5 0.000 -7.221 -1.526 -1.297
AT4 C4 C CR56 0.000 -8.078 -2.572 -1.096
AT4 N3 N NRD6 0.000 -9.399 -2.600 -1.323
AT4 C2 C CR16 0.000 -9.907 -3.811 -1.003
AT4 H2 H H 0.000 -10.973 -3.926 -1.155
AT4 C8 C CR15 0.000 -5.972 -1.955 -0.929
AT4 H8 H H 0.000 -5.083 -1.339 -0.979
AT4 N7 N NRD5 0.000 -5.979 -3.202 -0.507
AT4 C5 C CR56 0.000 -7.289 -3.600 -0.606
AT4 C6 C CR6 0.000 -7.929 -4.800 -0.313
AT4 N1 N NRD6 0.000 -9.264 -4.900 -0.518
AT4 N6 N NH2 0.000 -7.206 -5.896 0.188
AT4 HN62 H H 0.000 -7.677 -6.766 0.433
AT4 HN61 H H 0.000 -6.196 -5.843 0.315
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
AT4 O1B n/a PB START
AT4 PB O1B O3A .
AT4 O2B PB HO2B .
AT4 HO2B O2B . .
AT4 S3B PB HS3B .
AT4 HS3B S3B . .
AT4 O3A PB PA .
AT4 PA O3A "O5'" .
AT4 O2A PA . .
AT4 O1A PA . .
AT4 "O5'" PA "C5'" .
AT4 "C5'" "O5'" "C4'" .
AT4 "H5'1" "C5'" . .
AT4 "H5'2" "C5'" . .
AT4 "C4'" "C5'" "C3'" .
AT4 "H4'" "C4'" . .
AT4 "C3'" "C4'" "C2'" .
AT4 "H3'" "C3'" . .
AT4 "O3'" "C3'" "HO3'" .
AT4 "HO3'" "O3'" . .
AT4 "C2'" "C3'" "C1'" .
AT4 "H2'" "C2'" . .
AT4 "O2'" "C2'" "HO2'" .
AT4 "HO2'" "O2'" . .
AT4 "C1'" "C2'" N9 .
AT4 "H1'" "C1'" . .
AT4 "O4'" "C1'" . .
AT4 N9 "C1'" C8 .
AT4 C4 N9 N3 .
AT4 N3 C4 C2 .
AT4 C2 N3 H2 .
AT4 H2 C2 . .
AT4 C8 N9 N7 .
AT4 H8 C8 . .
AT4 N7 C8 C5 .
AT4 C5 N7 C6 .
AT4 C6 C5 N6 .
AT4 N1 C6 . .
AT4 N6 C6 HN61 .
AT4 HN62 N6 . .
AT4 HN61 N6 . END
AT4 "C4'" "O4'" . ADD
AT4 N1 C2 . ADD
AT4 C4 C5 . 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
AT4 "O5'" PA single 1.610 0.020
AT4 "C5'" "O5'" single 1.426 0.020
AT4 "C4'" "C5'" single 1.524 0.020
AT4 "H5'1" "C5'" single 1.092 0.020
AT4 "H5'2" "C5'" single 1.092 0.020
AT4 "C3'" "C4'" single 1.524 0.020
AT4 "C4'" "O4'" single 1.426 0.020
AT4 "H4'" "C4'" single 1.099 0.020
AT4 "O4'" "C1'" single 1.426 0.020
AT4 "O3'" "C3'" single 1.432 0.020
AT4 "C2'" "C3'" single 1.524 0.020
AT4 "H3'" "C3'" single 1.099 0.020
AT4 "HO3'" "O3'" single 0.967 0.020
AT4 "O2'" "C2'" single 1.432 0.020
AT4 "C1'" "C2'" single 1.524 0.020
AT4 "H2'" "C2'" single 1.099 0.020
AT4 N9 "C1'" single 1.485 0.020
AT4 "H1'" "C1'" single 1.099 0.020
AT4 N1 C2 double 1.337 0.020
AT4 N1 C6 single 1.350 0.020
AT4 C2 N3 single 1.337 0.020
AT4 H2 C2 single 1.083 0.020
AT4 N3 C4 double 1.355 0.020
AT4 C4 N9 single 1.337 0.020
AT4 C4 C5 single 1.490 0.020
AT4 C5 N7 single 1.350 0.020
AT4 C6 C5 double 1.490 0.020
AT4 N6 C6 single 1.355 0.020
AT4 HN61 N6 single 1.010 0.020
AT4 HN62 N6 single 1.010 0.020
AT4 N7 C8 double 1.350 0.020
AT4 C8 N9 single 1.337 0.020
AT4 H8 C8 single 1.083 0.020
AT4 "HO2'" "O2'" single 0.967 0.020
AT4 O2A PA deloc 1.510 0.020
AT4 PA O3A single 1.610 0.020
AT4 O1A PA deloc 1.510 0.020
AT4 O3A PB single 1.610 0.020
AT4 S3B PB single 2.075 0.020
AT4 PB O1B double 1.480 0.020
AT4 O2B PB single 1.610 0.020
AT4 HO2B O2B single 0.967 0.020
AT4 HS3B S3B single 1.330 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
AT4 O1B PB O2B 109.500 3.000
AT4 O1B PB S3B 109.500 3.000
AT4 O1B PB O3A 109.500 3.000
AT4 O2B PB S3B 109.500 3.000
AT4 O2B PB O3A 109.500 3.000
AT4 S3B PB O3A 109.500 3.000
AT4 PB O2B HO2B 120.000 3.000
AT4 PB S3B HS3B 109.500 3.000
AT4 PB O3A PA 120.500 3.000
AT4 O3A PA O2A 108.200 3.000
AT4 O3A PA O1A 108.200 3.000
AT4 O3A PA "O5'" 102.600 3.000
AT4 O2A PA O1A 119.900 3.000
AT4 O2A PA "O5'" 108.200 3.000
AT4 O1A PA "O5'" 108.200 3.000
AT4 PA "O5'" "C5'" 120.500 3.000
AT4 "O5'" "C5'" "H5'1" 109.470 3.000
AT4 "O5'" "C5'" "H5'2" 109.470 3.000
AT4 "O5'" "C5'" "C4'" 109.470 3.000
AT4 "H5'1" "C5'" "H5'2" 107.900 3.000
AT4 "H5'1" "C5'" "C4'" 109.470 3.000
AT4 "H5'2" "C5'" "C4'" 109.470 3.000
AT4 "C5'" "C4'" "H4'" 108.340 3.000
AT4 "C5'" "C4'" "C3'" 111.000 3.000
AT4 "C5'" "C4'" "O4'" 109.470 3.000
AT4 "H4'" "C4'" "C3'" 108.340 3.000
AT4 "H4'" "C4'" "O4'" 109.470 3.000
AT4 "C3'" "C4'" "O4'" 109.470 3.000
AT4 "C4'" "C3'" "H3'" 108.340 3.000
AT4 "C4'" "C3'" "O3'" 109.470 3.000
AT4 "C4'" "C3'" "C2'" 111.000 3.000
AT4 "H3'" "C3'" "O3'" 109.470 3.000
AT4 "H3'" "C3'" "C2'" 108.340 3.000
AT4 "O3'" "C3'" "C2'" 109.470 3.000
AT4 "C3'" "O3'" "HO3'" 109.470 3.000
AT4 "C3'" "C2'" "H2'" 108.340 3.000
AT4 "C3'" "C2'" "O2'" 109.470 3.000
AT4 "C3'" "C2'" "C1'" 111.000 3.000
AT4 "H2'" "C2'" "O2'" 109.470 3.000
AT4 "H2'" "C2'" "C1'" 108.340 3.000
AT4 "O2'" "C2'" "C1'" 109.470 3.000
AT4 "C2'" "O2'" "HO2'" 109.470 3.000
AT4 "C2'" "C1'" "H1'" 108.340 3.000
AT4 "C2'" "C1'" "O4'" 109.470 3.000
AT4 "C2'" "C1'" N9 109.470 3.000
AT4 "H1'" "C1'" "O4'" 109.470 3.000
AT4 "H1'" "C1'" N9 109.470 3.000
AT4 "O4'" "C1'" N9 109.470 3.000
AT4 "C1'" "O4'" "C4'" 111.800 3.000
AT4 "C1'" N9 C4 126.000 3.000
AT4 "C1'" N9 C8 126.000 3.000
AT4 C4 N9 C8 108.000 3.000
AT4 N9 C4 N3 132.000 3.000
AT4 N9 C4 C5 108.000 3.000
AT4 N3 C4 C5 120.000 3.000
AT4 C4 N3 C2 120.000 3.000
AT4 N3 C2 H2 120.000 3.000
AT4 N3 C2 N1 120.000 3.000
AT4 H2 C2 N1 120.000 3.000
AT4 N9 C8 H8 126.000 3.000
AT4 N9 C8 N7 108.000 3.000
AT4 H8 C8 N7 126.000 3.000
AT4 C8 N7 C5 108.000 3.000
AT4 N7 C5 C6 132.000 3.000
AT4 N7 C5 C4 108.000 3.000
AT4 C6 C5 C4 120.000 3.000
AT4 C5 C6 N1 120.000 3.000
AT4 C5 C6 N6 120.000 3.000
AT4 N1 C6 N6 120.000 3.000
AT4 C6 N1 C2 120.000 3.000
AT4 C6 N6 HN62 120.000 3.000
AT4 C6 N6 HN61 120.000 3.000
AT4 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
AT4 var_1 O1B PB O2B HO2B -47.562 20.000 1
AT4 var_2 O1B PB S3B HS3B 5.431 20.000 1
AT4 var_3 O1B PB O3A PA -60.034 20.000 1
AT4 var_4 PB O3A PA "O5'" -174.048 20.000 1
AT4 var_5 O3A PA "O5'" "C5'" 54.475 20.000 1
AT4 var_6 PA "O5'" "C5'" "C4'" 179.982 20.000 1
AT4 var_7 "O5'" "C5'" "C4'" "C3'" 179.505 20.000 3
AT4 var_8 "C5'" "C4'" "O4'" "C1'" 120.000 20.000 1
AT4 var_9 "C5'" "C4'" "C3'" "C2'" -90.000 20.000 3
AT4 var_10 "C4'" "C3'" "O3'" "HO3'" 0.386 20.000 1
AT4 var_11 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
AT4 var_12 "C3'" "C2'" "O2'" "HO2'" -34.431 20.000 1
AT4 var_13 "C3'" "C2'" "C1'" N9 150.000 20.000 3
AT4 var_14 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
AT4 var_15 "C2'" "C1'" N9 C8 -86.047 20.000 1
AT4 CONST_1 "C1'" N9 C4 N3 0.000 0.000 0
AT4 CONST_2 N9 C4 C5 N7 0.000 0.000 0
AT4 CONST_3 N9 C4 N3 C2 180.000 0.000 0
AT4 CONST_4 C4 N3 C2 N1 0.000 0.000 0
AT4 CONST_5 "C1'" N9 C8 N7 180.000 0.000 0
AT4 CONST_6 N9 C8 N7 C5 0.000 0.000 0
AT4 CONST_7 C8 N7 C5 C6 180.000 0.000 0
AT4 CONST_8 N7 C5 C6 N6 0.000 0.000 0
AT4 CONST_9 C5 C6 N1 C2 0.000 0.000 0
AT4 CONST_10 C6 N1 C2 N3 0.000 0.000 0
AT4 CONST_11 C5 C6 N6 HN61 -2.111 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
AT4 chir_01 "C4'" "C5'" "O4'" "C3'" negativ
AT4 chir_02 "C3'" "C4'" "O3'" "C2'" negativ
AT4 chir_03 "C2'" "C3'" "C1'" "O2'" positiv
AT4 chir_04 "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
AT4 plan-1 N1 0.020
AT4 plan-1 C2 0.020
AT4 plan-1 C6 0.020
AT4 plan-1 N3 0.020
AT4 plan-1 H2 0.020
AT4 plan-1 C4 0.020
AT4 plan-1 C5 0.020
AT4 plan-1 N9 0.020
AT4 plan-1 N7 0.020
AT4 plan-1 C8 0.020
AT4 plan-1 N6 0.020
AT4 plan-1 H8 0.020
AT4 plan-1 "C1'" 0.020
AT4 plan-1 HN62 0.020
AT4 plan-1 HN61 0.020
AT4 plan-2 N6 0.020
AT4 plan-2 C6 0.020
AT4 plan-2 HN61 0.020
AT4 plan-2 HN62 0.020
# ------------------------------------------------------
|
