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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
MTH MTH '2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7' non-polymer 36 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MTH
#
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
MTH "O3'" O OH1 0.000 0.000 0.000 0.000
MTH HO31 H H 0.000 0.215 0.773 0.540
MTH "C3'" C CH1 0.000 -0.983 -0.790 0.672
MTH "H3'1" H H 0.000 -0.597 -1.144 1.638
MTH "C4'" C CH1 0.000 -1.417 -1.982 -0.205
MTH "H4'1" H H 0.000 -0.887 -1.951 -1.167
MTH "C5'" C CH2 0.000 -1.110 -3.296 0.516
MTH "H5'1" H H 0.000 -1.716 -3.364 1.422
MTH "H5'2" H H 0.000 -0.051 -3.325 0.785
MTH "S5'" S S2 0.000 -1.496 -4.690 -0.578
MTH CS C CH3 0.000 -1.048 -6.075 0.504
MTH HCS3 H H 0.000 -1.636 -6.051 1.389
MTH HCS2 H H 0.000 -1.217 -6.998 0.005
MTH HCS1 H H 0.000 -0.021 -6.011 0.771
MTH "C2'" C CH1 0.000 -2.289 0.022 0.874
MTH "H2'1" H H 0.000 -2.761 -0.228 1.834
MTH "O2'" O OH1 0.000 -2.034 1.426 0.781
MTH HO21 H H 0.000 -1.490 1.705 1.530
MTH "C1'" C CH1 0.000 -3.160 -0.461 -0.313
MTH "H1'1" H H 0.000 -2.887 0.072 -1.235
MTH "O4'" O O2 0.000 -2.833 -1.863 -0.422
MTH N9 N NR5 0.000 -4.584 -0.285 -0.018
MTH C4 C CR56 0.000 -5.307 0.844 -0.289
MTH C5 C CR56 0.000 -6.625 0.606 0.143
MTH C7 C CR15 0.000 -6.634 -0.745 0.701
MTH HC71 H H 0.000 -7.484 -1.259 1.132
MTH C8 C CR15 0.000 -5.386 -1.224 0.576
MTH HC81 H H 0.000 -5.061 -2.206 0.897
MTH N3 N NRD6 0.000 -5.024 2.017 -0.851
MTH C2 C CR16 0.000 -5.953 2.938 -0.990
MTH HC21 H H 0.000 -5.684 3.882 -1.448
MTH N1 N NRD6 0.000 -7.201 2.759 -0.594
MTH C6 C CR6 0.000 -7.582 1.619 -0.026
MTH N6 N NH2 0.000 -8.889 1.435 0.388
MTH HN62 H H 0.000 -9.577 2.171 0.264
MTH HN61 H H 0.000 -9.175 0.562 0.821
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
MTH "O3'" n/a "C3'" START
MTH HO31 "O3'" . .
MTH "C3'" "O3'" "C2'" .
MTH "H3'1" "C3'" . .
MTH "C4'" "C3'" "C5'" .
MTH "H4'1" "C4'" . .
MTH "C5'" "C4'" "S5'" .
MTH "H5'1" "C5'" . .
MTH "H5'2" "C5'" . .
MTH "S5'" "C5'" CS .
MTH CS "S5'" HCS1 .
MTH HCS3 CS . .
MTH HCS2 CS . .
MTH HCS1 CS . .
MTH "C2'" "C3'" "C1'" .
MTH "H2'1" "C2'" . .
MTH "O2'" "C2'" HO21 .
MTH HO21 "O2'" . .
MTH "C1'" "C2'" N9 .
MTH "H1'1" "C1'" . .
MTH "O4'" "C1'" . .
MTH N9 "C1'" C4 .
MTH C4 N9 N3 .
MTH C5 C4 C7 .
MTH C7 C5 C8 .
MTH HC71 C7 . .
MTH C8 C7 HC81 .
MTH HC81 C8 . .
MTH N3 C4 C2 .
MTH C2 N3 N1 .
MTH HC21 C2 . .
MTH N1 C2 C6 .
MTH C6 N1 N6 .
MTH N6 C6 HN61 .
MTH HN62 N6 . .
MTH HN61 N6 . END
MTH "C4'" "O4'" . ADD
MTH N9 C8 . ADD
MTH 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
MTH CS "S5'" single 1.762 0.020
MTH HCS1 CS single 1.059 0.020
MTH HCS2 CS single 1.059 0.020
MTH HCS3 CS single 1.059 0.020
MTH "S5'" "C5'" single 1.762 0.020
MTH "C5'" "C4'" single 1.524 0.020
MTH "H5'1" "C5'" single 1.092 0.020
MTH "H5'2" "C5'" single 1.092 0.020
MTH "C4'" "O4'" single 1.426 0.020
MTH "C4'" "C3'" single 1.524 0.020
MTH "H4'1" "C4'" single 1.099 0.020
MTH "O4'" "C1'" single 1.426 0.020
MTH "O2'" "C2'" single 1.432 0.020
MTH "C2'" "C3'" single 1.524 0.020
MTH "C1'" "C2'" single 1.524 0.020
MTH "H2'1" "C2'" single 1.099 0.020
MTH HO21 "O2'" single 0.967 0.020
MTH "C3'" "O3'" single 1.432 0.020
MTH "H3'1" "C3'" single 1.099 0.020
MTH HO31 "O3'" single 0.967 0.020
MTH N9 "C1'" single 1.485 0.020
MTH "H1'1" "C1'" single 1.099 0.020
MTH N9 C8 single 1.337 0.020
MTH C4 N9 single 1.337 0.020
MTH C8 C7 double 1.380 0.020
MTH HC81 C8 single 1.083 0.020
MTH C7 C5 single 1.440 0.020
MTH HC71 C7 single 1.083 0.020
MTH C5 C6 double 1.490 0.020
MTH C5 C4 single 1.490 0.020
MTH N6 C6 single 1.355 0.020
MTH C6 N1 single 1.350 0.020
MTH HN61 N6 single 1.010 0.020
MTH HN62 N6 single 1.010 0.020
MTH N1 C2 double 1.337 0.020
MTH C2 N3 single 1.337 0.020
MTH HC21 C2 single 1.083 0.020
MTH N3 C4 double 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
MTH HO31 "O3'" "C3'" 109.470 3.000
MTH "O3'" "C3'" "H3'1" 109.470 3.000
MTH "O3'" "C3'" "C4'" 109.470 3.000
MTH "O3'" "C3'" "C2'" 109.470 3.000
MTH "H3'1" "C3'" "C4'" 108.340 3.000
MTH "H3'1" "C3'" "C2'" 108.340 3.000
MTH "C4'" "C3'" "C2'" 111.000 3.000
MTH "C3'" "C4'" "H4'1" 108.340 3.000
MTH "C3'" "C4'" "C5'" 111.000 3.000
MTH "C3'" "C4'" "O4'" 109.470 3.000
MTH "H4'1" "C4'" "C5'" 108.340 3.000
MTH "H4'1" "C4'" "O4'" 109.470 3.000
MTH "C5'" "C4'" "O4'" 109.470 3.000
MTH "C4'" "C5'" "H5'1" 109.470 3.000
MTH "C4'" "C5'" "H5'2" 109.470 3.000
MTH "C4'" "C5'" "S5'" 109.500 3.000
MTH "H5'1" "C5'" "H5'2" 107.900 3.000
MTH "H5'1" "C5'" "S5'" 109.500 3.000
MTH "H5'2" "C5'" "S5'" 109.500 3.000
MTH "C5'" "S5'" CS 100.012 3.000
MTH "S5'" CS HCS3 109.500 3.000
MTH "S5'" CS HCS2 109.500 3.000
MTH "S5'" CS HCS1 109.500 3.000
MTH HCS3 CS HCS2 109.470 3.000
MTH HCS3 CS HCS1 109.470 3.000
MTH HCS2 CS HCS1 109.470 3.000
MTH "C3'" "C2'" "H2'1" 108.340 3.000
MTH "C3'" "C2'" "O2'" 109.470 3.000
MTH "C3'" "C2'" "C1'" 111.000 3.000
MTH "H2'1" "C2'" "O2'" 109.470 3.000
MTH "H2'1" "C2'" "C1'" 108.340 3.000
MTH "O2'" "C2'" "C1'" 109.470 3.000
MTH "C2'" "O2'" HO21 109.470 3.000
MTH "C2'" "C1'" "H1'1" 108.340 3.000
MTH "C2'" "C1'" "O4'" 109.470 3.000
MTH "C2'" "C1'" N9 109.470 3.000
MTH "H1'1" "C1'" "O4'" 109.470 3.000
MTH "H1'1" "C1'" N9 109.470 3.000
MTH "O4'" "C1'" N9 109.470 3.000
MTH "C1'" "O4'" "C4'" 111.800 3.000
MTH "C1'" N9 C4 126.000 3.000
MTH "C1'" N9 C8 126.000 3.000
MTH C4 N9 C8 108.000 3.000
MTH N9 C4 C5 108.000 3.000
MTH N9 C4 N3 132.000 3.000
MTH C5 C4 N3 120.000 3.000
MTH C4 C5 C7 120.000 3.000
MTH C4 C5 C6 120.000 3.000
MTH C7 C5 C6 132.000 3.000
MTH C5 C7 HC71 108.000 3.000
MTH C5 C7 C8 108.000 3.000
MTH HC71 C7 C8 126.000 3.000
MTH C7 C8 HC81 126.000 3.000
MTH C7 C8 N9 108.000 3.000
MTH HC81 C8 N9 126.000 3.000
MTH C4 N3 C2 120.000 3.000
MTH N3 C2 HC21 120.000 3.000
MTH N3 C2 N1 120.000 3.000
MTH HC21 C2 N1 120.000 3.000
MTH C2 N1 C6 120.000 3.000
MTH N1 C6 N6 120.000 3.000
MTH N1 C6 C5 120.000 3.000
MTH N6 C6 C5 120.000 3.000
MTH C6 N6 HN62 120.000 3.000
MTH C6 N6 HN61 120.000 3.000
MTH 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
MTH var_1 HO31 "O3'" "C3'" "C2'" 61.508 20.000 1
MTH var_2 "O3'" "C3'" "C4'" "C5'" 120.000 20.000 3
MTH var_3 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
MTH var_4 "C3'" "C4'" "C5'" "S5'" -175.344 20.000 3
MTH var_5 "C4'" "C5'" "S5'" CS 179.979 20.000 1
MTH var_6 "C5'" "S5'" CS HCS1 -59.950 20.000 1
MTH var_7 "O3'" "C3'" "C2'" "C1'" 90.000 20.000 3
MTH var_8 "C3'" "C2'" "O2'" HO21 -67.344 20.000 1
MTH var_9 "C3'" "C2'" "C1'" N9 150.000 20.000 3
MTH var_10 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
MTH var_11 "C2'" "C1'" N9 C4 89.102 20.000 1
MTH CONST_1 "C1'" N9 C8 C7 180.000 0.000 0
MTH CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
MTH CONST_3 N9 C4 C5 C7 0.000 0.000 0
MTH CONST_4 C4 C5 C6 N1 0.000 0.000 0
MTH CONST_5 C4 C5 C7 C8 0.000 0.000 0
MTH CONST_6 C5 C7 C8 N9 0.000 0.000 0
MTH CONST_7 N9 C4 N3 C2 180.000 0.000 0
MTH CONST_8 C4 N3 C2 N1 0.000 0.000 0
MTH CONST_9 N3 C2 N1 C6 0.000 0.000 0
MTH CONST_10 C2 N1 C6 N6 180.000 0.000 0
MTH CONST_11 N1 C6 N6 HN61 179.987 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
MTH chir_01 "C4'" "C5'" "O4'" "C3'" negativ
MTH chir_02 "C2'" "O2'" "C3'" "C1'" positiv
MTH chir_03 "C3'" "C4'" "C2'" "O3'" positiv
MTH 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
MTH plan-1 N9 0.020
MTH plan-1 "C1'" 0.020
MTH plan-1 C8 0.020
MTH plan-1 C4 0.020
MTH plan-1 C7 0.020
MTH plan-1 HC81 0.020
MTH plan-1 C5 0.020
MTH plan-1 HC71 0.020
MTH plan-1 C6 0.020
MTH plan-1 N1 0.020
MTH plan-1 C2 0.020
MTH plan-1 N3 0.020
MTH plan-1 N6 0.020
MTH plan-1 HC21 0.020
MTH plan-1 HN62 0.020
MTH plan-1 HN61 0.020
MTH plan-2 N6 0.020
MTH plan-2 C6 0.020
MTH plan-2 HN61 0.020
MTH plan-2 HN62 0.020
# ------------------------------------------------------
|
