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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
ATR ATR '2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHA' non-polymer 42 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ATR
#
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
ATR O3P O OP -0.666 0.000 0.000 0.000
ATR "P2'" P P 0.000 -0.648 -0.317 1.330
ATR O1P O OP -0.666 -0.946 0.972 2.065
ATR O2P O OP -0.666 0.292 -1.164 2.160
ATR "O2'" O O2 0.000 -2.019 -1.122 1.080
ATR "C2'" C CH1 0.000 -2.859 -0.274 0.295
ATR "H2'" H H 0.000 -2.345 0.669 0.064
ATR "C3'" C CH1 0.000 -4.191 0.003 1.033
ATR "H3'" H H 0.000 -4.338 1.083 1.168
ATR "O3'" O OH1 0.000 -4.213 -0.667 2.295
ATR "HO3'" H H 0.000 -5.073 -0.534 2.715
ATR "C4'" C CH1 0.000 -5.269 -0.577 0.092
ATR "H4'" H H 0.000 -5.522 -1.605 0.388
ATR "C5'" C CH2 0.000 -6.519 0.304 0.104
ATR "H5'1" H H 0.000 -6.248 1.324 -0.177
ATR "H5'2" H H 0.000 -6.952 0.307 1.107
ATR "O5'" O O2 0.000 -7.473 -0.210 -0.826
ATR PA P P 0.000 -8.756 0.760 -0.760
ATR O1A O OP -0.500 -9.309 0.758 0.616
ATR O2A O OP -0.500 -8.353 2.139 -1.128
ATR O3A O O2 0.000 -9.879 0.237 -1.789
ATR PB P P 0.000 -11.126 1.248 -1.672
ATR O3B O OP -0.666 -11.652 1.238 -0.253
ATR O2B O OP -0.666 -12.222 0.809 -2.618
ATR O1B O OP -0.666 -10.676 2.647 -2.033
ATR "C1'" C CH1 0.000 -3.295 -0.984 -1.006
ATR "H1'" H H 0.000 -3.243 -2.075 -0.881
ATR "O4'" O O2 0.000 -4.660 -0.567 -1.217
ATR N9 N NR5 0.000 -2.452 -0.560 -2.125
ATR C4 C CR56 0.000 -1.296 -1.168 -2.547
ATR C5 C CR56 0.000 -0.838 -0.412 -3.640
ATR N7 N NRD5 0.000 -1.724 0.595 -3.828
ATR C8 C CR15 0.000 -2.671 0.511 -2.938
ATR H8 H H 0.000 -3.509 1.193 -2.856
ATR N3 N NRD6 0.000 -0.597 -2.228 -2.157
ATR C2 C CR16 0.000 0.508 -2.571 -2.786
ATR H2 H H 0.000 1.055 -3.441 -2.442
ATR N1 N NRD6 0.000 0.975 -1.895 -3.819
ATR C6 C CR6 0.000 0.344 -0.821 -4.281
ATR N6 N NH2 0.000 0.841 -0.119 -5.364
ATR HN62 H H 0.000 0.355 0.701 -5.713
ATR HN61 H H 0.000 1.697 -0.416 -5.822
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
ATR O3P n/a "P2'" START
ATR "P2'" O3P "O2'" .
ATR O1P "P2'" . .
ATR O2P "P2'" . .
ATR "O2'" "P2'" "C2'" .
ATR "C2'" "O2'" "C1'" .
ATR "H2'" "C2'" . .
ATR "C3'" "C2'" "C4'" .
ATR "H3'" "C3'" . .
ATR "O3'" "C3'" "HO3'" .
ATR "HO3'" "O3'" . .
ATR "C4'" "C3'" "C5'" .
ATR "H4'" "C4'" . .
ATR "C5'" "C4'" "O5'" .
ATR "H5'1" "C5'" . .
ATR "H5'2" "C5'" . .
ATR "O5'" "C5'" PA .
ATR PA "O5'" O3A .
ATR O1A PA . .
ATR O2A PA . .
ATR O3A PA PB .
ATR PB O3A O1B .
ATR O3B PB . .
ATR O2B PB . .
ATR O1B PB . .
ATR "C1'" "C2'" N9 .
ATR "H1'" "C1'" . .
ATR "O4'" "C1'" . .
ATR N9 "C1'" C4 .
ATR C4 N9 N3 .
ATR C5 C4 N7 .
ATR N7 C5 C8 .
ATR C8 N7 H8 .
ATR H8 C8 . .
ATR N3 C4 C2 .
ATR C2 N3 N1 .
ATR H2 C2 . .
ATR N1 C2 C6 .
ATR C6 N1 N6 .
ATR N6 C6 HN61 .
ATR HN62 N6 . .
ATR HN61 N6 . END
ATR "C4'" "O4'" . ADD
ATR N9 C8 . ADD
ATR 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
ATR O1B PB deloc 1.510 0.020
ATR O2B PB deloc 1.510 0.020
ATR O3B PB deloc 1.510 0.020
ATR PB O3A single 1.610 0.020
ATR O1A PA deloc 1.510 0.020
ATR O2A PA deloc 1.510 0.020
ATR O3A PA single 1.610 0.020
ATR PA "O5'" single 1.610 0.020
ATR "O5'" "C5'" single 1.426 0.020
ATR "C5'" "C4'" single 1.524 0.020
ATR "H5'1" "C5'" single 1.092 0.020
ATR "H5'2" "C5'" single 1.092 0.020
ATR "C4'" "O4'" single 1.426 0.020
ATR "C4'" "C3'" single 1.524 0.020
ATR "H4'" "C4'" single 1.099 0.020
ATR "O4'" "C1'" single 1.426 0.020
ATR "O3'" "C3'" single 1.432 0.020
ATR "C3'" "C2'" single 1.524 0.020
ATR "H3'" "C3'" single 1.099 0.020
ATR "HO3'" "O3'" single 0.967 0.020
ATR "C2'" "O2'" single 1.426 0.020
ATR "C1'" "C2'" single 1.524 0.020
ATR "H2'" "C2'" single 1.099 0.020
ATR "O2'" "P2'" single 1.610 0.020
ATR O1P "P2'" deloc 1.510 0.020
ATR O2P "P2'" deloc 1.510 0.020
ATR "P2'" O3P deloc 1.510 0.020
ATR N9 "C1'" single 1.485 0.020
ATR "H1'" "C1'" single 1.099 0.020
ATR N9 C8 single 1.337 0.020
ATR C4 N9 single 1.337 0.020
ATR C8 N7 double 1.350 0.020
ATR H8 C8 single 1.083 0.020
ATR N7 C5 single 1.350 0.020
ATR C5 C6 single 1.490 0.020
ATR C5 C4 double 1.490 0.020
ATR N6 C6 single 1.355 0.020
ATR C6 N1 double 1.350 0.020
ATR HN61 N6 single 1.010 0.020
ATR HN62 N6 single 1.010 0.020
ATR N1 C2 single 1.337 0.020
ATR C2 N3 double 1.337 0.020
ATR H2 C2 single 1.083 0.020
ATR 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
ATR O3P "P2'" O1P 119.900 3.000
ATR O3P "P2'" O2P 119.900 3.000
ATR O3P "P2'" "O2'" 108.200 3.000
ATR O1P "P2'" O2P 119.900 3.000
ATR O1P "P2'" "O2'" 108.200 3.000
ATR O2P "P2'" "O2'" 108.200 3.000
ATR "P2'" "O2'" "C2'" 120.500 3.000
ATR "O2'" "C2'" "H2'" 109.470 3.000
ATR "O2'" "C2'" "C3'" 109.470 3.000
ATR "O2'" "C2'" "C1'" 109.470 3.000
ATR "H2'" "C2'" "C3'" 108.340 3.000
ATR "H2'" "C2'" "C1'" 108.340 3.000
ATR "C3'" "C2'" "C1'" 111.000 3.000
ATR "C2'" "C3'" "H3'" 108.340 3.000
ATR "C2'" "C3'" "O3'" 109.470 3.000
ATR "C2'" "C3'" "C4'" 111.000 3.000
ATR "H3'" "C3'" "O3'" 109.470 3.000
ATR "H3'" "C3'" "C4'" 108.340 3.000
ATR "O3'" "C3'" "C4'" 109.470 3.000
ATR "C3'" "O3'" "HO3'" 109.470 3.000
ATR "C3'" "C4'" "H4'" 108.340 3.000
ATR "C3'" "C4'" "C5'" 111.000 3.000
ATR "C3'" "C4'" "O4'" 109.470 3.000
ATR "H4'" "C4'" "C5'" 108.340 3.000
ATR "H4'" "C4'" "O4'" 109.470 3.000
ATR "C5'" "C4'" "O4'" 109.470 3.000
ATR "C4'" "C5'" "H5'1" 109.470 3.000
ATR "C4'" "C5'" "H5'2" 109.470 3.000
ATR "C4'" "C5'" "O5'" 109.470 3.000
ATR "H5'1" "C5'" "H5'2" 107.900 3.000
ATR "H5'1" "C5'" "O5'" 109.470 3.000
ATR "H5'2" "C5'" "O5'" 109.470 3.000
ATR "C5'" "O5'" PA 120.500 3.000
ATR "O5'" PA O1A 108.200 3.000
ATR "O5'" PA O2A 108.200 3.000
ATR "O5'" PA O3A 102.600 3.000
ATR O1A PA O2A 119.900 3.000
ATR O1A PA O3A 108.200 3.000
ATR O2A PA O3A 108.200 3.000
ATR PA O3A PB 120.500 3.000
ATR O3A PB O3B 108.200 3.000
ATR O3A PB O2B 108.200 3.000
ATR O3A PB O1B 108.200 3.000
ATR O3B PB O2B 119.900 3.000
ATR O3B PB O1B 119.900 3.000
ATR O2B PB O1B 119.900 3.000
ATR "C2'" "C1'" "H1'" 108.340 3.000
ATR "C2'" "C1'" "O4'" 109.470 3.000
ATR "C2'" "C1'" N9 109.470 3.000
ATR "H1'" "C1'" "O4'" 109.470 3.000
ATR "H1'" "C1'" N9 109.470 3.000
ATR "O4'" "C1'" N9 109.470 3.000
ATR "C1'" "O4'" "C4'" 111.800 3.000
ATR "C1'" N9 C4 126.000 3.000
ATR "C1'" N9 C8 126.000 3.000
ATR C4 N9 C8 108.000 3.000
ATR N9 C4 C5 108.000 3.000
ATR N9 C4 N3 132.000 3.000
ATR C5 C4 N3 120.000 3.000
ATR C4 C5 N7 108.000 3.000
ATR C4 C5 C6 120.000 3.000
ATR N7 C5 C6 132.000 3.000
ATR C5 N7 C8 108.000 3.000
ATR N7 C8 H8 126.000 3.000
ATR N7 C8 N9 108.000 3.000
ATR H8 C8 N9 126.000 3.000
ATR C4 N3 C2 120.000 3.000
ATR N3 C2 H2 120.000 3.000
ATR N3 C2 N1 120.000 3.000
ATR H2 C2 N1 120.000 3.000
ATR C2 N1 C6 120.000 3.000
ATR N1 C6 N6 120.000 3.000
ATR N1 C6 C5 120.000 3.000
ATR N6 C6 C5 120.000 3.000
ATR C6 N6 HN62 120.000 3.000
ATR C6 N6 HN61 120.000 3.000
ATR 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
ATR var_1 O3P "P2'" "O2'" "C2'" -59.975 20.000 1
ATR var_2 "P2'" "O2'" "C2'" "C1'" 123.832 20.000 1
ATR var_3 "O2'" "C2'" "C3'" "C4'" -120.000 20.000 3
ATR var_4 "C2'" "C3'" "O3'" "HO3'" -176.136 20.000 1
ATR var_5 "C2'" "C3'" "C4'" "C5'" -150.000 20.000 3
ATR var_6 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
ATR var_7 "C3'" "C4'" "C5'" "O5'" 176.877 20.000 3
ATR var_8 "C4'" "C5'" "O5'" PA 179.983 20.000 1
ATR var_9 "C5'" "O5'" PA O3A -179.970 20.000 1
ATR var_10 "O5'" PA O3A PB -179.986 20.000 1
ATR var_11 PA O3A PB O1B 59.967 20.000 1
ATR var_12 "O2'" "C2'" "C1'" N9 -90.000 20.000 3
ATR var_13 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
ATR var_14 "C2'" "C1'" N9 C4 91.514 20.000 1
ATR CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
ATR CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
ATR CONST_3 N9 C4 C5 N7 0.000 0.000 0
ATR CONST_4 C4 C5 C6 N1 0.000 0.000 0
ATR CONST_5 C4 C5 N7 C8 0.000 0.000 0
ATR CONST_6 C5 N7 C8 N9 0.000 0.000 0
ATR CONST_7 N9 C4 N3 C2 180.000 0.000 0
ATR CONST_8 C4 N3 C2 N1 0.000 0.000 0
ATR CONST_9 N3 C2 N1 C6 0.000 0.000 0
ATR CONST_10 C2 N1 C6 N6 180.000 0.000 0
ATR CONST_11 N1 C6 N6 HN61 0.034 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
ATR chir_01 "C4'" "C5'" "O4'" "C3'" negativ
ATR chir_02 "C3'" "C4'" "O3'" "C2'" negativ
ATR chir_03 "C2'" "C3'" "O2'" "C1'" negativ
ATR 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
ATR plan-1 N9 0.020
ATR plan-1 "C1'" 0.020
ATR plan-1 C8 0.020
ATR plan-1 C4 0.020
ATR plan-1 N7 0.020
ATR plan-1 H8 0.020
ATR plan-1 C5 0.020
ATR plan-1 C6 0.020
ATR plan-1 N1 0.020
ATR plan-1 C2 0.020
ATR plan-1 N3 0.020
ATR plan-1 N6 0.020
ATR plan-1 H2 0.020
ATR plan-1 HN62 0.020
ATR plan-1 HN61 0.020
ATR plan-2 N6 0.020
ATR plan-2 C6 0.020
ATR plan-2 HN61 0.020
ATR plan-2 HN62 0.020
# ------------------------------------------------------
|
