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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
ATY ATY '3'-O-ACETYLTHYMIDINE-5'-DIPHOSPHATE ' non-polymer 43 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ATY
#
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
ATY O4 O O 0.000 0.000 0.000 0.000
ATY C4 C CR6 0.000 -1.070 0.267 -0.517
ATY N3 N NR16 0.000 -2.025 -0.676 -0.630
ATY H3 H H 0.000 -1.847 -1.639 -0.279
ATY C2 C CR6 0.000 -3.209 -0.378 -1.196
ATY O2 O O 0.000 -4.062 -1.240 -1.292
ATY C5 C CR6 0.000 -1.321 1.572 -1.004
ATY C5M C CH3 0.000 -0.270 2.646 -0.889
ATY H5M1 H H 0.000 -0.016 2.996 -1.855
ATY H5M2 H H 0.000 -0.647 3.449 -0.311
ATY H5M3 H H 0.000 0.592 2.248 -0.419
ATY C6 C CR16 0.000 -2.516 1.842 -1.572
ATY H6 H H 0.000 -2.726 2.835 -1.950
ATY N1 N NR6 0.000 -3.459 0.856 -1.668
ATY "C1'" C CH1 0.000 -4.754 1.149 -2.283
ATY "H1'" H H 0.000 -4.810 2.208 -2.572
ATY "O4'" O O2 0.000 -5.831 0.818 -1.379
ATY "C2'" C CH2 0.000 -4.982 0.245 -3.514
ATY "H2'2" H H 0.000 -4.408 -0.682 -3.454
ATY "H2'1" H H 0.000 -4.747 0.757 -4.449
ATY "C3'" C CH1 0.000 -6.493 -0.080 -3.468
ATY "H3'" H H 0.000 -6.632 -1.162 -3.336
ATY "O3'" O O2 -0.500 -7.167 0.362 -4.732
ATY CR C C 0.000 -7.321 -0.387 -5.721
ATY CHR C CH3 0.000 -8.010 0.128 -6.958
ATY HHR1 H H 0.000 -8.995 0.433 -6.714
ATY HHR2 H H 0.000 -7.471 0.955 -7.345
ATY HHR3 H H 0.000 -8.049 -0.639 -7.688
ATY OR O O -0.500 -6.902 -1.565 -5.684
ATY "C4'" C CH1 0.000 -7.001 0.664 -2.214
ATY "H4'" H H 0.000 -7.404 1.648 -2.491
ATY "C5'" C CH2 0.000 -8.066 -0.162 -1.491
ATY "H5'2" H H 0.000 -7.656 -1.141 -1.235
ATY "H5'1" H H 0.000 -8.931 -0.291 -2.145
ATY "O5'" O O2 0.000 -8.466 0.516 -0.298
ATY PA P P 0.000 -9.583 -0.404 0.406
ATY O1A O OP -0.500 -10.735 -0.576 -0.512
ATY O2A O OP -0.500 -9.001 -1.730 0.724
ATY O3A O O2 0.000 -10.081 0.303 1.765
ATY PB P P 0.000 -11.190 -0.666 2.415
ATY O1B O OP -0.666 -10.571 -2.015 2.707
ATY O2B O OP -0.666 -11.702 -0.056 3.701
ATY O3B O OP -0.666 -12.340 -0.839 1.446
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
ATY O4 n/a C4 START
ATY C4 O4 C5 .
ATY N3 C4 C2 .
ATY H3 N3 . .
ATY C2 N3 O2 .
ATY O2 C2 . .
ATY C5 C4 C6 .
ATY C5M C5 H5M3 .
ATY H5M1 C5M . .
ATY H5M2 C5M . .
ATY H5M3 C5M . .
ATY C6 C5 N1 .
ATY H6 C6 . .
ATY N1 C6 "C1'" .
ATY "C1'" N1 "C2'" .
ATY "H1'" "C1'" . .
ATY "O4'" "C1'" . .
ATY "C2'" "C1'" "C3'" .
ATY "H2'2" "C2'" . .
ATY "H2'1" "C2'" . .
ATY "C3'" "C2'" "C4'" .
ATY "H3'" "C3'" . .
ATY "O3'" "C3'" CR .
ATY CR "O3'" OR .
ATY CHR CR HHR3 .
ATY HHR1 CHR . .
ATY HHR2 CHR . .
ATY HHR3 CHR . .
ATY OR CR . .
ATY "C4'" "C3'" "C5'" .
ATY "H4'" "C4'" . .
ATY "C5'" "C4'" "O5'" .
ATY "H5'2" "C5'" . .
ATY "H5'1" "C5'" . .
ATY "O5'" "C5'" PA .
ATY PA "O5'" O3A .
ATY O1A PA . .
ATY O2A PA . .
ATY O3A PA PB .
ATY PB O3A O3B .
ATY O1B PB . .
ATY O2B PB . .
ATY O3B PB . END
ATY "C4'" "O4'" . ADD
ATY N1 C2 . 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
ATY O1A PA deloc 1.510 0.020
ATY O2A PA deloc 1.510 0.020
ATY O3A PA single 1.610 0.020
ATY PA "O5'" single 1.610 0.020
ATY PB O3A single 1.610 0.020
ATY O1B PB deloc 1.510 0.020
ATY O2B PB deloc 1.510 0.020
ATY O3B PB deloc 1.510 0.020
ATY "O5'" "C5'" single 1.426 0.020
ATY "C5'" "C4'" single 1.524 0.020
ATY "H5'2" "C5'" single 1.092 0.020
ATY "H5'1" "C5'" single 1.092 0.020
ATY "C4'" "O4'" single 1.426 0.020
ATY "C4'" "C3'" single 1.524 0.020
ATY "H4'" "C4'" single 1.099 0.020
ATY "O4'" "C1'" single 1.426 0.020
ATY "O3'" "C3'" single 1.426 0.020
ATY "C3'" "C2'" single 1.524 0.020
ATY "H3'" "C3'" single 1.099 0.020
ATY CR "O3'" deloc 1.454 0.020
ATY OR CR deloc 1.220 0.020
ATY CHR CR single 1.500 0.020
ATY HHR3 CHR single 1.059 0.020
ATY HHR2 CHR single 1.059 0.020
ATY HHR1 CHR single 1.059 0.020
ATY "C2'" "C1'" single 1.524 0.020
ATY "H2'2" "C2'" single 1.092 0.020
ATY "H2'1" "C2'" single 1.092 0.020
ATY "C1'" N1 single 1.465 0.020
ATY "H1'" "C1'" single 1.099 0.020
ATY N1 C2 single 1.410 0.020
ATY N1 C6 single 1.337 0.020
ATY O2 C2 double 1.250 0.020
ATY C2 N3 single 1.337 0.020
ATY N3 C4 single 1.337 0.020
ATY H3 N3 single 1.040 0.020
ATY C4 O4 double 1.250 0.020
ATY C5 C4 single 1.487 0.020
ATY C5M C5 single 1.506 0.020
ATY C6 C5 double 1.390 0.020
ATY H5M3 C5M single 1.059 0.020
ATY H5M2 C5M single 1.059 0.020
ATY H5M1 C5M single 1.059 0.020
ATY H6 C6 single 1.083 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
ATY O4 C4 N3 120.000 3.000
ATY O4 C4 C5 120.000 3.000
ATY N3 C4 C5 120.000 3.000
ATY C4 N3 H3 120.000 3.000
ATY C4 N3 C2 120.000 3.000
ATY H3 N3 C2 120.000 3.000
ATY N3 C2 O2 120.000 3.000
ATY N3 C2 N1 120.000 3.000
ATY O2 C2 N1 120.000 3.000
ATY C4 C5 C5M 120.000 3.000
ATY C4 C5 C6 120.000 3.000
ATY C5M C5 C6 120.000 3.000
ATY C5 C5M H5M1 109.470 3.000
ATY C5 C5M H5M2 109.470 3.000
ATY C5 C5M H5M3 109.470 3.000
ATY H5M1 C5M H5M2 109.470 3.000
ATY H5M1 C5M H5M3 109.470 3.000
ATY H5M2 C5M H5M3 109.470 3.000
ATY C5 C6 H6 120.000 3.000
ATY C5 C6 N1 120.000 3.000
ATY H6 C6 N1 120.000 3.000
ATY C6 N1 "C1'" 120.000 3.000
ATY C6 N1 C2 120.000 3.000
ATY "C1'" N1 C2 120.000 3.000
ATY N1 "C1'" "H1'" 109.470 3.000
ATY N1 "C1'" "O4'" 109.470 3.000
ATY N1 "C1'" "C2'" 109.470 3.000
ATY "H1'" "C1'" "O4'" 109.470 3.000
ATY "H1'" "C1'" "C2'" 108.340 3.000
ATY "O4'" "C1'" "C2'" 109.470 3.000
ATY "C1'" "O4'" "C4'" 111.800 3.000
ATY "C1'" "C2'" "H2'2" 109.470 3.000
ATY "C1'" "C2'" "H2'1" 109.470 3.000
ATY "C1'" "C2'" "C3'" 111.000 3.000
ATY "H2'2" "C2'" "H2'1" 107.900 3.000
ATY "H2'2" "C2'" "C3'" 109.470 3.000
ATY "H2'1" "C2'" "C3'" 109.470 3.000
ATY "C2'" "C3'" "H3'" 108.340 3.000
ATY "C2'" "C3'" "O3'" 109.470 3.000
ATY "C2'" "C3'" "C4'" 111.000 3.000
ATY "H3'" "C3'" "O3'" 109.470 3.000
ATY "H3'" "C3'" "C4'" 108.340 3.000
ATY "O3'" "C3'" "C4'" 109.470 3.000
ATY "C3'" "O3'" CR 111.800 3.000
ATY "O3'" CR CHR 120.000 3.000
ATY "O3'" CR OR 119.000 3.000
ATY CHR CR OR 123.000 3.000
ATY CR CHR HHR1 109.470 3.000
ATY CR CHR HHR2 109.470 3.000
ATY CR CHR HHR3 109.470 3.000
ATY HHR1 CHR HHR2 109.470 3.000
ATY HHR1 CHR HHR3 109.470 3.000
ATY HHR2 CHR HHR3 109.470 3.000
ATY "C3'" "C4'" "H4'" 108.340 3.000
ATY "C3'" "C4'" "C5'" 111.000 3.000
ATY "C3'" "C4'" "O4'" 109.470 3.000
ATY "H4'" "C4'" "C5'" 108.340 3.000
ATY "H4'" "C4'" "O4'" 109.470 3.000
ATY "C5'" "C4'" "O4'" 109.470 3.000
ATY "C4'" "C5'" "H5'2" 109.470 3.000
ATY "C4'" "C5'" "H5'1" 109.470 3.000
ATY "C4'" "C5'" "O5'" 109.470 3.000
ATY "H5'2" "C5'" "H5'1" 107.900 3.000
ATY "H5'2" "C5'" "O5'" 109.470 3.000
ATY "H5'1" "C5'" "O5'" 109.470 3.000
ATY "C5'" "O5'" PA 120.500 3.000
ATY "O5'" PA O1A 108.200 3.000
ATY "O5'" PA O2A 108.200 3.000
ATY "O5'" PA O3A 102.600 3.000
ATY O1A PA O2A 119.900 3.000
ATY O1A PA O3A 108.200 3.000
ATY O2A PA O3A 108.200 3.000
ATY PA O3A PB 120.500 3.000
ATY O3A PB O1B 108.200 3.000
ATY O3A PB O2B 108.200 3.000
ATY O3A PB O3B 108.200 3.000
ATY O1B PB O2B 119.900 3.000
ATY O1B PB O3B 119.900 3.000
ATY O2B PB O3B 119.900 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
ATY CONST_1 O4 C4 N3 C2 180.000 0.000 0
ATY CONST_2 C4 N3 C2 O2 180.000 0.000 0
ATY CONST_3 O4 C4 C5 C6 180.000 0.000 0
ATY var_1 C4 C5 C5M H5M3 0.062 20.000 1
ATY CONST_4 C4 C5 C6 N1 0.000 0.000 0
ATY CONST_5 C5 C6 N1 "C1'" 180.000 0.000 0
ATY CONST_6 C6 N1 C2 N3 0.000 0.000 0
ATY var_2 C6 N1 "C1'" "C2'" 120.028 20.000 1
ATY var_3 N1 "C1'" "O4'" "C4'" -150.000 20.000 1
ATY var_4 N1 "C1'" "C2'" "C3'" 150.000 20.000 3
ATY var_5 "C1'" "C2'" "C3'" "C4'" 0.000 20.000 3
ATY var_6 "C2'" "C3'" "O3'" CR 92.197 20.000 1
ATY var_7 "C3'" "O3'" CR OR -0.104 20.000 1
ATY var_8 "O3'" CR CHR HHR3 179.960 20.000 1
ATY var_9 "C2'" "C3'" "C4'" "C5'" -150.000 20.000 3
ATY var_10 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
ATY var_11 "C3'" "C4'" "C5'" "O5'" 176.907 20.000 3
ATY var_12 "C4'" "C5'" "O5'" PA 179.952 20.000 1
ATY var_13 "C5'" "O5'" PA O3A 179.989 20.000 1
ATY var_14 "O5'" PA O3A PB -179.946 20.000 1
ATY var_15 PA O3A PB O3B -59.958 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
ATY chir_01 "C4'" "C5'" "O4'" "C3'" negativ
ATY chir_02 "C3'" "C4'" "O3'" "C2'" negativ
ATY chir_03 "C1'" "O4'" "C2'" N1 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
ATY plan-1 CR 0.020
ATY plan-1 "O3'" 0.020
ATY plan-1 OR 0.020
ATY plan-1 CHR 0.020
ATY plan-2 N1 0.020
ATY plan-2 "C1'" 0.020
ATY plan-2 C2 0.020
ATY plan-2 C6 0.020
ATY plan-2 N3 0.020
ATY plan-2 C4 0.020
ATY plan-2 C5 0.020
ATY plan-2 O2 0.020
ATY plan-2 H3 0.020
ATY plan-2 O4 0.020
ATY plan-2 C5M 0.020
ATY plan-2 H6 0.020
# ------------------------------------------------------
|
