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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
DG3 DG3 '2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHA' non-polymer 42 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DG3
#
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
DG3 O6 O O 0.000 0.000 0.000 0.000
DG3 C6 C CR6 0.000 -0.641 -0.539 0.886
DG3 N1 N NR16 0.000 -0.069 -1.463 1.690
DG3 HN1 H H 0.000 0.931 -1.716 1.557
DG3 C2 C CR6 0.000 -0.796 -2.063 2.674
DG3 N2 N NH2 0.000 -0.190 -3.003 3.469
DG3 HN22 H H 0.000 0.782 -3.247 3.322
DG3 HN21 H H 0.000 -0.711 -3.458 4.210
DG3 N3 N NRD6 0.000 -2.058 -1.765 2.885
DG3 C4 C CR56 0.000 -2.689 -0.855 2.135
DG3 C5 C CR56 0.000 -1.999 -0.208 1.104
DG3 N7 N NRD5 0.000 -2.867 0.650 0.514
DG3 C8 C CR15 0.000 -4.023 0.569 1.108
DG3 H8 H H 0.000 -4.901 1.144 0.843
DG3 N9 N NR5 0.000 -3.960 -0.350 2.116
DG3 "C1'" C CH1 0.000 -5.055 -0.723 3.014
DG3 "H1'" H H 0.000 -4.945 -1.773 3.321
DG3 "O4'" O O2 0.000 -6.317 -0.539 2.350
DG3 "C2'" C CH2 0.000 -5.051 0.188 4.256
DG3 "H2'1" H H 0.000 -4.278 0.957 4.196
DG3 "H2'2" H H 0.000 -4.926 -0.380 5.180
DG3 "C3'" C CH2 0.000 -6.448 0.855 4.243
DG3 "H3'1" H H 0.000 -6.443 1.846 3.785
DG3 "H3'2" H H 0.000 -6.901 0.916 5.234
DG3 "C4'" C CH1 0.000 -7.264 -0.121 3.358
DG3 "H4'" H H 0.000 -7.606 -0.983 3.949
DG3 "C5'" C CH2 0.000 -8.455 0.598 2.720
DG3 "H5'1" H H 0.000 -8.092 1.421 2.100
DG3 "H5'2" H H 0.000 -9.103 0.994 3.504
DG3 "O5'" O O2 0.000 -9.189 -0.322 1.911
DG3 PA P P 0.000 -10.419 0.497 1.274
DG3 O1A O OP -0.500 -11.270 1.037 2.362
DG3 O2A O OP -0.500 -9.895 1.616 0.454
DG3 O3A O O2 0.000 -11.295 -0.484 0.345
DG3 PB P P 0.000 -12.500 0.397 -0.255
DG3 O1B O OP -0.500 -11.945 1.517 -1.052
DG3 O2B O OP -0.500 -13.319 0.939 0.856
DG3 O3B O O2 0.000 -13.421 -0.526 -1.199
DG3 PG P P 0.000 -14.600 0.414 -1.763
DG3 O1G O OP -0.666 -13.999 1.556 -2.552
DG3 O2G O OP -0.666 -15.507 -0.399 -2.662
DG3 O3G O OP -0.666 -15.402 0.966 -0.605
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
DG3 O6 n/a C6 START
DG3 C6 O6 N1 .
DG3 N1 C6 C2 .
DG3 HN1 N1 . .
DG3 C2 N1 N3 .
DG3 N2 C2 HN21 .
DG3 HN22 N2 . .
DG3 HN21 N2 . .
DG3 N3 C2 C4 .
DG3 C4 N3 N9 .
DG3 C5 C4 N7 .
DG3 N7 C5 C8 .
DG3 C8 N7 H8 .
DG3 H8 C8 . .
DG3 N9 C4 "C1'" .
DG3 "C1'" N9 "C2'" .
DG3 "H1'" "C1'" . .
DG3 "O4'" "C1'" . .
DG3 "C2'" "C1'" "C3'" .
DG3 "H2'1" "C2'" . .
DG3 "H2'2" "C2'" . .
DG3 "C3'" "C2'" "C4'" .
DG3 "H3'1" "C3'" . .
DG3 "H3'2" "C3'" . .
DG3 "C4'" "C3'" "C5'" .
DG3 "H4'" "C4'" . .
DG3 "C5'" "C4'" "O5'" .
DG3 "H5'1" "C5'" . .
DG3 "H5'2" "C5'" . .
DG3 "O5'" "C5'" PA .
DG3 PA "O5'" O3A .
DG3 O1A PA . .
DG3 O2A PA . .
DG3 O3A PA PB .
DG3 PB O3A O3B .
DG3 O1B PB . .
DG3 O2B PB . .
DG3 O3B PB PG .
DG3 PG O3B O3G .
DG3 O1G PG . .
DG3 O2G PG . .
DG3 O3G PG . END
DG3 "C4'" "O4'" . ADD
DG3 N9 C8 . ADD
DG3 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
DG3 O1G PG deloc 1.510 0.020
DG3 O2G PG deloc 1.510 0.020
DG3 O3G PG deloc 1.510 0.020
DG3 PG O3B single 1.610 0.020
DG3 O3B PB single 1.610 0.020
DG3 O1B PB deloc 1.510 0.020
DG3 O2B PB deloc 1.510 0.020
DG3 PB O3A single 1.610 0.020
DG3 O3A PA single 1.610 0.020
DG3 O1A PA deloc 1.510 0.020
DG3 O2A PA deloc 1.510 0.020
DG3 PA "O5'" single 1.610 0.020
DG3 "O5'" "C5'" single 1.426 0.020
DG3 "C5'" "C4'" single 1.524 0.020
DG3 "H5'1" "C5'" single 1.092 0.020
DG3 "H5'2" "C5'" single 1.092 0.020
DG3 "C4'" "O4'" single 1.426 0.020
DG3 "C4'" "C3'" single 1.524 0.020
DG3 "H4'" "C4'" single 1.099 0.020
DG3 "O4'" "C1'" single 1.426 0.020
DG3 "C3'" "C2'" single 1.524 0.020
DG3 "H3'1" "C3'" single 1.092 0.020
DG3 "H3'2" "C3'" single 1.092 0.020
DG3 "C2'" "C1'" single 1.524 0.020
DG3 "H2'1" "C2'" single 1.092 0.020
DG3 "H2'2" "C2'" single 1.092 0.020
DG3 "C1'" N9 single 1.485 0.020
DG3 "H1'" "C1'" single 1.099 0.020
DG3 N9 C8 single 1.337 0.020
DG3 N9 C4 single 1.337 0.020
DG3 C8 N7 double 1.350 0.020
DG3 H8 C8 single 1.083 0.020
DG3 N7 C5 single 1.350 0.020
DG3 C5 C6 single 1.490 0.020
DG3 C5 C4 double 1.490 0.020
DG3 C6 O6 double 1.250 0.020
DG3 N1 C6 single 1.337 0.020
DG3 C2 N1 single 1.337 0.020
DG3 HN1 N1 single 1.040 0.020
DG3 N2 C2 single 1.355 0.020
DG3 N3 C2 double 1.350 0.020
DG3 HN21 N2 single 1.010 0.020
DG3 HN22 N2 single 1.010 0.020
DG3 C4 N3 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
DG3 O6 C6 N1 120.000 3.000
DG3 O6 C6 C5 120.000 3.000
DG3 N1 C6 C5 120.000 3.000
DG3 C6 N1 HN1 120.000 3.000
DG3 C6 N1 C2 120.000 3.000
DG3 HN1 N1 C2 120.000 3.000
DG3 N1 C2 N2 120.000 3.000
DG3 N1 C2 N3 120.000 3.000
DG3 N2 C2 N3 120.000 3.000
DG3 C2 N2 HN22 120.000 3.000
DG3 C2 N2 HN21 120.000 3.000
DG3 HN22 N2 HN21 120.000 3.000
DG3 C2 N3 C4 120.000 3.000
DG3 N3 C4 C5 120.000 3.000
DG3 N3 C4 N9 132.000 3.000
DG3 C5 C4 N9 108.000 3.000
DG3 C4 C5 N7 108.000 3.000
DG3 C4 C5 C6 120.000 3.000
DG3 N7 C5 C6 132.000 3.000
DG3 C5 N7 C8 108.000 3.000
DG3 N7 C8 H8 126.000 3.000
DG3 N7 C8 N9 108.000 3.000
DG3 H8 C8 N9 126.000 3.000
DG3 C4 N9 "C1'" 126.000 3.000
DG3 C4 N9 C8 108.000 3.000
DG3 "C1'" N9 C8 126.000 3.000
DG3 N9 "C1'" "H1'" 109.470 3.000
DG3 N9 "C1'" "O4'" 109.470 3.000
DG3 N9 "C1'" "C2'" 109.470 3.000
DG3 "H1'" "C1'" "O4'" 109.470 3.000
DG3 "H1'" "C1'" "C2'" 108.340 3.000
DG3 "O4'" "C1'" "C2'" 109.470 3.000
DG3 "C1'" "O4'" "C4'" 111.800 3.000
DG3 "C1'" "C2'" "H2'1" 109.470 3.000
DG3 "C1'" "C2'" "H2'2" 109.470 3.000
DG3 "C1'" "C2'" "C3'" 111.000 3.000
DG3 "H2'1" "C2'" "H2'2" 107.900 3.000
DG3 "H2'1" "C2'" "C3'" 109.470 3.000
DG3 "H2'2" "C2'" "C3'" 109.470 3.000
DG3 "C2'" "C3'" "H3'1" 109.470 3.000
DG3 "C2'" "C3'" "H3'2" 109.470 3.000
DG3 "C2'" "C3'" "C4'" 111.000 3.000
DG3 "H3'1" "C3'" "H3'2" 107.900 3.000
DG3 "H3'1" "C3'" "C4'" 109.470 3.000
DG3 "H3'2" "C3'" "C4'" 109.470 3.000
DG3 "C3'" "C4'" "H4'" 108.340 3.000
DG3 "C3'" "C4'" "C5'" 109.470 3.000
DG3 "C3'" "C4'" "O4'" 109.470 3.000
DG3 "H4'" "C4'" "C5'" 108.340 3.000
DG3 "H4'" "C4'" "O4'" 109.470 3.000
DG3 "C5'" "C4'" "O4'" 109.470 3.000
DG3 "C4'" "C5'" "H5'1" 109.470 3.000
DG3 "C4'" "C5'" "H5'2" 109.470 3.000
DG3 "C4'" "C5'" "O5'" 109.470 3.000
DG3 "H5'1" "C5'" "H5'2" 107.900 3.000
DG3 "H5'1" "C5'" "O5'" 109.470 3.000
DG3 "H5'2" "C5'" "O5'" 109.470 3.000
DG3 "C5'" "O5'" PA 120.500 3.000
DG3 "O5'" PA O1A 108.200 3.000
DG3 "O5'" PA O2A 108.200 3.000
DG3 "O5'" PA O3A 102.600 3.000
DG3 O1A PA O2A 119.900 3.000
DG3 O1A PA O3A 108.200 3.000
DG3 O2A PA O3A 108.200 3.000
DG3 PA O3A PB 120.500 3.000
DG3 O3A PB O1B 108.200 3.000
DG3 O3A PB O2B 108.200 3.000
DG3 O3A PB O3B 102.600 3.000
DG3 O1B PB O2B 119.900 3.000
DG3 O1B PB O3B 108.200 3.000
DG3 O2B PB O3B 108.200 3.000
DG3 PB O3B PG 120.500 3.000
DG3 O3B PG O1G 108.200 3.000
DG3 O3B PG O2G 108.200 3.000
DG3 O3B PG O3G 108.200 3.000
DG3 O1G PG O2G 119.900 3.000
DG3 O1G PG O3G 119.900 3.000
DG3 O2G PG O3G 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
DG3 CONST_1 O6 C6 N1 C2 180.000 0.000 0
DG3 CONST_2 C6 N1 C2 N3 0.000 0.000 0
DG3 CONST_3 N1 C2 N2 HN21 179.692 0.000 0
DG3 CONST_4 N1 C2 N3 C4 0.000 0.000 0
DG3 CONST_5 C2 N3 C4 N9 180.000 0.000 0
DG3 CONST_6 N3 C4 C5 N7 180.000 0.000 0
DG3 CONST_7 C4 C5 C6 O6 180.000 0.000 0
DG3 CONST_8 C4 C5 N7 C8 0.000 0.000 0
DG3 CONST_9 C5 N7 C8 N9 0.000 0.000 0
DG3 CONST_10 N3 C4 N9 "C1'" 0.000 0.000 0
DG3 CONST_11 C4 N9 C8 N7 0.000 0.000 0
DG3 var_1 C4 N9 "C1'" "C2'" 90.168 20.000 1
DG3 var_2 N9 "C1'" "O4'" "C4'" -150.000 20.000 1
DG3 var_3 N9 "C1'" "C2'" "C3'" 120.000 20.000 3
DG3 var_4 "C1'" "C2'" "C3'" "C4'" 30.000 20.000 3
DG3 var_5 "C2'" "C3'" "C4'" "C5'" -150.000 20.000 3
DG3 var_6 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
DG3 var_7 "C3'" "C4'" "C5'" "O5'" 179.980 20.000 3
DG3 var_8 "C4'" "C5'" "O5'" PA -179.984 20.000 1
DG3 var_9 "C5'" "O5'" PA O3A -179.983 20.000 1
DG3 var_10 "O5'" PA O3A PB 179.971 20.000 1
DG3 var_11 PA O3A PB O3B 179.993 20.000 1
DG3 var_12 O3A PB O3B PG -179.960 20.000 1
DG3 var_13 PB O3B PG O3G -60.009 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
DG3 chir_01 "C4'" "C5'" "O4'" "C3'" negativ
DG3 chir_02 "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
DG3 plan-1 N9 0.020
DG3 plan-1 "C1'" 0.020
DG3 plan-1 C8 0.020
DG3 plan-1 C4 0.020
DG3 plan-1 N7 0.020
DG3 plan-1 H8 0.020
DG3 plan-1 C5 0.020
DG3 plan-1 C6 0.020
DG3 plan-1 N1 0.020
DG3 plan-1 C2 0.020
DG3 plan-1 N3 0.020
DG3 plan-1 O6 0.020
DG3 plan-1 HN1 0.020
DG3 plan-1 N2 0.020
DG3 plan-1 HN22 0.020
DG3 plan-1 HN21 0.020
DG3 plan-2 N2 0.020
DG3 plan-2 C2 0.020
DG3 plan-2 HN21 0.020
DG3 plan-2 HN22 0.020
# ------------------------------------------------------
|
