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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
MG1 MG1 '. ' DNA 38 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MG1
#
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
MG1 OP3 O OP -0.666 0.000 0.000 0.000
MG1 P P P 0.000 0.468 -0.927 1.100
MG1 OP1 O OP -0.666 1.786 -0.554 1.743
MG1 OP2 O OP -0.666 0.440 -2.290 0.443
MG1 "O5'" O O2 0.000 -0.794 -0.987 2.113
MG1 "C5'" C CH2 0.000 -2.065 -1.328 1.590
MG1 "H5'" H H 0.000 -2.026 -2.324 1.143
MG1 "H5''" H H 0.000 -2.361 -0.602 0.830
MG1 "C4'" C CH1 0.000 -3.079 -1.319 2.726
MG1 "H4'" H H 0.000 -2.764 -2.021 3.510
MG1 "C3'" C CH1 0.000 -4.489 -1.665 2.259
MG1 "H3'" H H 0.000 -4.476 -2.309 1.369
MG1 "C2'" C CH2 0.000 -5.097 -0.313 1.965
MG1 "H2'" H H 0.000 -6.182 -0.294 2.084
MG1 "H2''" H H 0.000 -4.834 0.071 0.977
MG1 "C1'" C CH1 0.000 -4.451 0.553 3.036
MG1 "H1'" H H 0.000 -5.033 0.455 3.963
MG1 "O4'" O O2 0.000 -3.135 0.019 3.263
MG1 N9 N NR5 0.000 -4.362 1.968 2.692
MG1 C4 C CR56 0.000 -5.256 2.950 3.002
MG1 C5 C CR56 0.000 -4.728 4.092 2.461
MG1 N7 N NRD5 0.000 -3.542 3.858 1.828
MG1 C8 C CR15 0.000 -3.348 2.563 1.985
MG1 H8 H H 0.000 -2.487 2.031 1.600
MG1 N3 N NRD6 0.000 -6.400 2.788 3.694
MG1 C2 C CR6 0.000 -7.085 3.904 3.857
MG1 N2 N NH2 0.000 -8.273 3.851 4.552
MG1 H22 H H 0.000 -8.704 4.701 4.899
MG1 H21 H H 0.000 -8.728 2.961 4.723
MG1 N1 N NR6 0.000 -6.637 5.171 3.336
MG1 CM1 C CH3 0.000 -7.470 6.348 3.572
MG1 HM13 H H 0.000 -8.425 6.042 3.910
MG1 HM12 H H 0.000 -7.014 6.960 4.306
MG1 HM11 H H 0.000 -7.572 6.894 2.671
MG1 C6 C CR6 0.000 -5.429 5.337 2.606
MG1 O6 O O 0.000 -4.996 6.384 2.139
MG1 "O3'" O OH1 0.000 -5.214 -2.261 3.332
MG1 "HO3'" H H 0.000 -5.227 -3.215 3.158
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
MG1 OP3 n/a P START
MG1 P OP3 "O5'" .
MG1 OP1 P . .
MG1 OP2 P . .
MG1 "O5'" P "C5'" .
MG1 "C5'" "O5'" "C4'" .
MG1 "H5'" "C5'" . .
MG1 "H5''" "C5'" . .
MG1 "C4'" "C5'" "C3'" .
MG1 "H4'" "C4'" . .
MG1 "C3'" "C4'" "O3'" .
MG1 "H3'" "C3'" . .
MG1 "C2'" "C3'" "C1'" .
MG1 "H2'" "C2'" . .
MG1 "H2''" "C2'" . .
MG1 "C1'" "C2'" N9 .
MG1 "H1'" "C1'" . .
MG1 "O4'" "C1'" . .
MG1 N9 "C1'" C4 .
MG1 C4 N9 N3 .
MG1 C5 C4 N7 .
MG1 N7 C5 C8 .
MG1 C8 N7 H8 .
MG1 H8 C8 . .
MG1 N3 C4 C2 .
MG1 C2 N3 N1 .
MG1 N2 C2 H21 .
MG1 H22 N2 . .
MG1 H21 N2 . .
MG1 N1 C2 C6 .
MG1 CM1 N1 HM11 .
MG1 HM13 CM1 . .
MG1 HM12 CM1 . .
MG1 HM11 CM1 . .
MG1 C6 N1 O6 .
MG1 O6 C6 . .
MG1 "O3'" "C3'" . END
MG1 "HO3'" "O3'" . .
MG1 "C4'" "O4'" . ADD
MG1 N9 C8 . ADD
MG1 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
MG1 P OP3 deloc 1.510 0.020
MG1 OP1 P deloc 1.510 0.020
MG1 OP2 P deloc 1.510 0.020
MG1 "O5'" P single 1.610 0.020
MG1 "C5'" "O5'" single 1.426 0.020
MG1 "C4'" "C5'" single 1.524 0.020
MG1 "H5'" "C5'" single 1.092 0.020
MG1 "H5''" "C5'" single 1.092 0.020
MG1 "C4'" "O4'" single 1.426 0.020
MG1 "C3'" "C4'" single 1.524 0.020
MG1 "H4'" "C4'" single 1.099 0.020
MG1 "O4'" "C1'" single 1.426 0.020
MG1 "O3'" "C3'" single 1.432 0.020
MG1 "C2'" "C3'" single 1.524 0.020
MG1 "H3'" "C3'" single 1.099 0.020
MG1 "HO3'" "O3'" single 0.967 0.020
MG1 "C1'" "C2'" single 1.524 0.020
MG1 "H2'" "C2'" single 1.092 0.020
MG1 "H2''" "C2'" single 1.092 0.020
MG1 N9 "C1'" single 1.485 0.020
MG1 "H1'" "C1'" single 1.099 0.020
MG1 N9 C8 single 1.337 0.020
MG1 C4 N9 single 1.337 0.020
MG1 C8 N7 double 1.350 0.020
MG1 H8 C8 single 1.083 0.020
MG1 N7 C5 single 1.350 0.020
MG1 C5 C4 double 1.490 0.020
MG1 C5 C6 single 1.490 0.020
MG1 O6 C6 double 1.250 0.020
MG1 C6 N1 single 1.410 0.020
MG1 N1 C2 single 1.410 0.020
MG1 CM1 N1 single 1.465 0.020
MG1 HM11 CM1 single 1.059 0.020
MG1 HM12 CM1 single 1.059 0.020
MG1 HM13 CM1 single 1.059 0.020
MG1 C2 N3 double 1.350 0.020
MG1 N2 C2 single 1.355 0.020
MG1 H21 N2 single 1.010 0.020
MG1 H22 N2 single 1.010 0.020
MG1 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
MG1 OP3 P OP1 119.900 3.000
MG1 OP3 P OP2 119.900 3.000
MG1 OP3 P "O5'" 108.200 3.000
MG1 OP1 P OP2 119.900 3.000
MG1 OP1 P "O5'" 108.200 3.000
MG1 OP2 P "O5'" 108.200 3.000
MG1 P "O5'" "C5'" 120.500 3.000
MG1 "O5'" "C5'" "H5'" 109.470 3.000
MG1 "O5'" "C5'" "H5''" 109.470 3.000
MG1 "O5'" "C5'" "C4'" 109.470 3.000
MG1 "H5'" "C5'" "H5''" 107.900 3.000
MG1 "H5'" "C5'" "C4'" 109.470 3.000
MG1 "H5''" "C5'" "C4'" 109.470 3.000
MG1 "C5'" "C4'" "H4'" 108.340 3.000
MG1 "C5'" "C4'" "C3'" 111.000 3.000
MG1 "C5'" "C4'" "O4'" 109.470 3.000
MG1 "H4'" "C4'" "C3'" 108.340 3.000
MG1 "H4'" "C4'" "O4'" 109.470 3.000
MG1 "C3'" "C4'" "O4'" 109.470 3.000
MG1 "C4'" "C3'" "H3'" 108.340 3.000
MG1 "C4'" "C3'" "C2'" 111.000 3.000
MG1 "C4'" "C3'" "O3'" 109.470 3.000
MG1 "H3'" "C3'" "C2'" 108.340 3.000
MG1 "H3'" "C3'" "O3'" 109.470 3.000
MG1 "C2'" "C3'" "O3'" 109.470 3.000
MG1 "C3'" "C2'" "H2'" 109.470 3.000
MG1 "C3'" "C2'" "H2''" 109.470 3.000
MG1 "C3'" "C2'" "C1'" 111.000 3.000
MG1 "H2'" "C2'" "H2''" 107.900 3.000
MG1 "H2'" "C2'" "C1'" 109.470 3.000
MG1 "H2''" "C2'" "C1'" 109.470 3.000
MG1 "C2'" "C1'" "H1'" 108.340 3.000
MG1 "C2'" "C1'" "O4'" 109.470 3.000
MG1 "C2'" "C1'" N9 109.470 3.000
MG1 "H1'" "C1'" "O4'" 109.470 3.000
MG1 "H1'" "C1'" N9 109.470 3.000
MG1 "O4'" "C1'" N9 109.470 3.000
MG1 "C1'" "O4'" "C4'" 111.800 3.000
MG1 "C1'" N9 C4 126.000 3.000
MG1 "C1'" N9 C8 126.000 3.000
MG1 C4 N9 C8 108.000 3.000
MG1 N9 C4 C5 108.000 3.000
MG1 N9 C4 N3 132.000 3.000
MG1 C5 C4 N3 120.000 3.000
MG1 C4 C5 N7 108.000 3.000
MG1 C4 C5 C6 120.000 3.000
MG1 N7 C5 C6 132.000 3.000
MG1 C5 N7 C8 108.000 3.000
MG1 N7 C8 H8 126.000 3.000
MG1 N7 C8 N9 108.000 3.000
MG1 H8 C8 N9 126.000 3.000
MG1 C4 N3 C2 120.000 3.000
MG1 N3 C2 N2 120.000 3.000
MG1 N3 C2 N1 120.000 3.000
MG1 N2 C2 N1 120.000 3.000
MG1 C2 N2 H22 120.000 3.000
MG1 C2 N2 H21 120.000 3.000
MG1 H22 N2 H21 120.000 3.000
MG1 C2 N1 CM1 120.000 3.000
MG1 C2 N1 C6 120.000 3.000
MG1 CM1 N1 C6 120.000 3.000
MG1 N1 CM1 HM13 109.470 3.000
MG1 N1 CM1 HM12 109.470 3.000
MG1 N1 CM1 HM11 109.470 3.000
MG1 HM13 CM1 HM12 109.470 3.000
MG1 HM13 CM1 HM11 109.470 3.000
MG1 HM12 CM1 HM11 109.470 3.000
MG1 N1 C6 O6 120.000 3.000
MG1 N1 C6 C5 120.000 3.000
MG1 O6 C6 C5 120.000 3.000
MG1 "C3'" "O3'" "HO3'" 109.470 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
MG1 var_1 OP3 P "O5'" "C5'" 53.214 20.000 1
MG1 var_2 P "O5'" "C5'" "C4'" 179.954 20.000 1
MG1 var_3 "O5'" "C5'" "C4'" "C3'" 179.546 20.000 3
MG1 var_4 "C5'" "C4'" "O4'" "C1'" 120.000 20.000 1
MG1 var_5 "C5'" "C4'" "C3'" "O3'" 150.000 20.000 3
MG1 var_6 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
MG1 var_7 "C3'" "C2'" "C1'" N9 150.000 20.000 3
MG1 var_8 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
MG1 var_9 "C2'" "C1'" N9 C4 93.410 20.000 1
MG1 CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
MG1 CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
MG1 CONST_3 N9 C4 C5 N7 0.000 0.000 0
MG1 CONST_4 C4 C5 C6 N1 0.000 0.000 0
MG1 CONST_5 C4 C5 N7 C8 0.000 0.000 0
MG1 CONST_6 C5 N7 C8 N9 0.000 0.000 0
MG1 CONST_7 N9 C4 N3 C2 180.000 0.000 0
MG1 CONST_8 C4 N3 C2 N1 0.000 0.000 0
MG1 CONST_9 N3 C2 N2 H21 -15.592 0.000 0
MG1 CONST_10 N3 C2 N1 C6 0.000 0.000 0
MG1 var_10 C2 N1 CM1 HM11 -133.601 20.000 1
MG1 CONST_11 C2 N1 C6 O6 180.000 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
MG1 chir_01 "C4'" "C5'" "O4'" "C3'" negativ
MG1 chir_02 "C3'" "C4'" "O3'" "C2'" negativ
MG1 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
MG1 plan-1 N9 0.020
MG1 plan-1 "C1'" 0.020
MG1 plan-1 C8 0.020
MG1 plan-1 C4 0.020
MG1 plan-1 N7 0.020
MG1 plan-1 H8 0.020
MG1 plan-1 C5 0.020
MG1 plan-1 C6 0.020
MG1 plan-1 N1 0.020
MG1 plan-1 C2 0.020
MG1 plan-1 N3 0.020
MG1 plan-1 O6 0.020
MG1 plan-1 CM1 0.020
MG1 plan-1 N2 0.020
MG1 plan-1 H22 0.020
MG1 plan-1 H21 0.020
MG1 plan-2 N2 0.020
MG1 plan-2 C2 0.020
MG1 plan-2 H21 0.020
MG1 plan-2 H22 0.020
# ------------------------------------------------------
|
