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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
ME6 ME6 '"[(2R,3S,5R)-5-(4-azanyl-3-methyl-2-' non-polymer 36 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ME6
#
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
ME6 O1P O OP -0.666 0.000 0.000 0.000
ME6 P P P 0.000 -1.124 0.971 0.288
ME6 O3P O OP -0.666 -1.319 1.883 -0.903
ME6 O2P O OP -0.666 -0.777 1.798 1.506
ME6 "O5'" O O2 0.000 -2.483 0.153 0.564
ME6 "C5'" C CH2 0.000 -3.019 -0.801 -0.355
ME6 "H5'" H H 0.000 -2.292 -1.600 -0.515
ME6 "H5'A" H H 0.000 -3.231 -0.309 -1.307
ME6 "C4'" C CH1 0.000 -4.310 -1.391 0.215
ME6 "H4'" H H 0.000 -4.127 -1.825 1.208
ME6 "O4'" O O2 0.000 -5.335 -0.376 0.292
ME6 "C3'" C CH1 0.000 -4.885 -2.461 -0.742
ME6 "H3'" H H 0.000 -4.536 -2.287 -1.770
ME6 "O3'" O OH1 0.000 -4.521 -3.772 -0.304
ME6 "HO3'" H H 0.000 -4.938 -4.430 -0.877
ME6 "C2'" C CH2 0.000 -6.414 -2.265 -0.650
ME6 "H2'" H H 0.000 -6.920 -3.153 -0.265
ME6 "H2'A" H H 0.000 -6.851 -1.987 -1.611
ME6 "C1'" C CH1 0.000 -6.583 -1.100 0.351
ME6 "H1'" H H 0.000 -6.752 -1.489 1.365
ME6 N1 N NR6 0.000 -7.694 -0.236 -0.055
ME6 C2 C CR6 0.000 -8.774 -0.116 0.739
ME6 O2 O O 0.000 -8.816 -0.732 1.791
ME6 C6 C CR16 0.000 -7.630 0.440 -1.237
ME6 H6 H H 0.000 -6.764 0.338 -1.879
ME6 C5 C CR16 0.000 -8.660 1.240 -1.599
ME6 H5 H H 0.000 -8.629 1.788 -2.533
ME6 C4 C CR6 0.000 -9.776 1.348 -0.742
ME6 N4 N NH2 0.000 -10.835 2.155 -1.085
ME6 H17 H H 0.000 -10.823 2.675 -1.954
ME6 HN4 H H 0.000 -11.638 2.235 -0.470
ME6 N3 N NR6 1.000 -9.796 0.668 0.397
ME6 C20 C CH3 0.000 -10.953 0.780 1.288
ME6 H20B H H 0.000 -11.822 0.971 0.714
ME6 H20A H H 0.000 -11.075 -0.126 1.823
ME6 H20 H H 0.000 -10.797 1.575 1.969
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
ME6 O1P n/a P START
ME6 P O1P "O5'" .
ME6 O3P P . .
ME6 O2P P . .
ME6 "O5'" P "C5'" .
ME6 "C5'" "O5'" "C4'" .
ME6 "H5'" "C5'" . .
ME6 "H5'A" "C5'" . .
ME6 "C4'" "C5'" "C3'" .
ME6 "H4'" "C4'" . .
ME6 "O4'" "C4'" . .
ME6 "C3'" "C4'" "C2'" .
ME6 "H3'" "C3'" . .
ME6 "O3'" "C3'" "HO3'" .
ME6 "HO3'" "O3'" . .
ME6 "C2'" "C3'" "C1'" .
ME6 "H2'" "C2'" . .
ME6 "H2'A" "C2'" . .
ME6 "C1'" "C2'" N1 .
ME6 "H1'" "C1'" . .
ME6 N1 "C1'" C6 .
ME6 C2 N1 O2 .
ME6 O2 C2 . .
ME6 C6 N1 C5 .
ME6 H6 C6 . .
ME6 C5 C6 C4 .
ME6 H5 C5 . .
ME6 C4 C5 N3 .
ME6 N4 C4 HN4 .
ME6 H17 N4 . .
ME6 HN4 N4 . .
ME6 N3 C4 C20 .
ME6 C20 N3 H20 .
ME6 H20B C20 . .
ME6 H20A C20 . .
ME6 H20 C20 . END
ME6 C2 N3 . ADD
ME6 "C1'" "O4'" . 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
ME6 O2 C2 double 1.250 0.020
ME6 C2 N1 single 1.410 0.020
ME6 C2 N3 single 1.410 0.020
ME6 N3 C4 double 1.337 0.020
ME6 C20 N3 single 1.465 0.020
ME6 H20 C20 single 1.059 0.020
ME6 H20A C20 single 1.059 0.020
ME6 H20B C20 single 1.059 0.020
ME6 N4 C4 single 1.355 0.020
ME6 C4 C5 single 1.390 0.020
ME6 HN4 N4 single 1.010 0.020
ME6 H5 C5 single 1.083 0.020
ME6 C5 C6 double 1.390 0.020
ME6 H6 C6 single 1.083 0.020
ME6 C6 N1 single 1.337 0.020
ME6 N1 "C1'" single 1.465 0.020
ME6 "H1'" "C1'" single 1.099 0.020
ME6 "C1'" "O4'" single 1.426 0.020
ME6 "C1'" "C2'" single 1.524 0.020
ME6 "H2'" "C2'" single 1.092 0.020
ME6 "H2'A" "C2'" single 1.092 0.020
ME6 "C2'" "C3'" single 1.524 0.020
ME6 "O3'" "C3'" single 1.432 0.020
ME6 "H3'" "C3'" single 1.099 0.020
ME6 "HO3'" "O3'" single 0.967 0.020
ME6 "O4'" "C4'" single 1.426 0.020
ME6 "C3'" "C4'" single 1.524 0.020
ME6 "H4'" "C4'" single 1.099 0.020
ME6 "C4'" "C5'" single 1.524 0.020
ME6 "H5'" "C5'" single 1.092 0.020
ME6 "H5'A" "C5'" single 1.092 0.020
ME6 "C5'" "O5'" single 1.426 0.020
ME6 "O5'" P single 1.610 0.020
ME6 O3P P deloc 1.510 0.020
ME6 P O1P deloc 1.510 0.020
ME6 O2P P deloc 1.510 0.020
ME6 H17 N4 single 1.010 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
ME6 O1P P O3P 119.900 3.000
ME6 O1P P O2P 119.900 3.000
ME6 O1P P "O5'" 108.200 3.000
ME6 O3P P O2P 119.900 3.000
ME6 O3P P "O5'" 108.200 3.000
ME6 O2P P "O5'" 108.200 3.000
ME6 P "O5'" "C5'" 120.500 3.000
ME6 "O5'" "C5'" "H5'" 109.470 3.000
ME6 "O5'" "C5'" "H5'A" 109.470 3.000
ME6 "O5'" "C5'" "C4'" 109.470 3.000
ME6 "H5'" "C5'" "H5'A" 107.900 3.000
ME6 "H5'" "C5'" "C4'" 109.470 3.000
ME6 "H5'A" "C5'" "C4'" 109.470 3.000
ME6 "C5'" "C4'" "H4'" 108.340 3.000
ME6 "C5'" "C4'" "O4'" 109.470 3.000
ME6 "C5'" "C4'" "C3'" 111.000 3.000
ME6 "H4'" "C4'" "O4'" 109.470 3.000
ME6 "H4'" "C4'" "C3'" 108.340 3.000
ME6 "O4'" "C4'" "C3'" 109.470 3.000
ME6 "C4'" "O4'" "C1'" 111.800 3.000
ME6 "C4'" "C3'" "H3'" 108.340 3.000
ME6 "C4'" "C3'" "O3'" 109.470 3.000
ME6 "C4'" "C3'" "C2'" 111.000 3.000
ME6 "H3'" "C3'" "O3'" 109.470 3.000
ME6 "H3'" "C3'" "C2'" 108.340 3.000
ME6 "O3'" "C3'" "C2'" 109.470 3.000
ME6 "C3'" "O3'" "HO3'" 109.470 3.000
ME6 "C3'" "C2'" "H2'" 109.470 3.000
ME6 "C3'" "C2'" "H2'A" 109.470 3.000
ME6 "C3'" "C2'" "C1'" 111.000 3.000
ME6 "H2'" "C2'" "H2'A" 107.900 3.000
ME6 "H2'" "C2'" "C1'" 109.470 3.000
ME6 "H2'A" "C2'" "C1'" 109.470 3.000
ME6 "C2'" "C1'" "H1'" 108.340 3.000
ME6 "C2'" "C1'" N1 109.470 3.000
ME6 "C2'" "C1'" "O4'" 109.470 3.000
ME6 "H1'" "C1'" N1 109.470 3.000
ME6 "H1'" "C1'" "O4'" 109.470 3.000
ME6 N1 "C1'" "O4'" 109.470 3.000
ME6 "C1'" N1 C2 120.000 3.000
ME6 "C1'" N1 C6 120.000 3.000
ME6 C2 N1 C6 120.000 3.000
ME6 N1 C2 O2 120.000 3.000
ME6 N1 C2 N3 120.000 3.000
ME6 O2 C2 N3 120.000 3.000
ME6 N1 C6 H6 120.000 3.000
ME6 N1 C6 C5 120.000 3.000
ME6 H6 C6 C5 120.000 3.000
ME6 C6 C5 H5 120.000 3.000
ME6 C6 C5 C4 120.000 3.000
ME6 H5 C5 C4 120.000 3.000
ME6 C5 C4 N4 120.000 3.000
ME6 C5 C4 N3 120.000 3.000
ME6 N4 C4 N3 120.000 3.000
ME6 C4 N4 H17 120.000 3.000
ME6 C4 N4 HN4 120.000 3.000
ME6 H17 N4 HN4 120.000 3.000
ME6 C4 N3 C20 120.000 3.000
ME6 C4 N3 C2 120.000 3.000
ME6 C20 N3 C2 120.000 3.000
ME6 N3 C20 H20B 109.470 3.000
ME6 N3 C20 H20A 109.470 3.000
ME6 N3 C20 H20 109.470 3.000
ME6 H20B C20 H20A 109.470 3.000
ME6 H20B C20 H20 109.470 3.000
ME6 H20A C20 H20 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
ME6 var_1 O1P P "O5'" "C5'" -54.958 20.000 1
ME6 var_2 P "O5'" "C5'" "C4'" 179.977 20.000 1
ME6 var_3 "O5'" "C5'" "C4'" "C3'" -178.143 20.000 3
ME6 var_4 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
ME6 var_5 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
ME6 var_6 "C4'" "C3'" "O3'" "HO3'" 176.111 20.000 1
ME6 var_7 "C4'" "C3'" "C2'" "C1'" 0.000 20.000 3
ME6 var_8 "C3'" "C2'" "C1'" N1 150.000 20.000 3
ME6 var_9 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
ME6 var_10 "C2'" "C1'" N1 C6 -63.194 20.000 1
ME6 CONST_1 "C1'" N1 C2 O2 0.000 0.000 0
ME6 CONST_2 N1 C2 N3 C4 0.000 0.000 0
ME6 CONST_3 "C1'" N1 C6 C5 180.000 0.000 0
ME6 CONST_4 N1 C6 C5 C4 0.000 0.000 0
ME6 CONST_5 C6 C5 C4 N3 0.000 0.000 0
ME6 CONST_6 C5 C4 N4 HN4 -179.989 0.000 0
ME6 CONST_7 C5 C4 N3 C20 180.000 0.000 0
ME6 var_11 C4 N3 C20 H20 -90.019 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
ME6 chir_01 "C1'" N1 "O4'" "C2'" positiv
ME6 chir_02 "C3'" "C2'" "O3'" "C4'" positiv
ME6 chir_03 "C4'" "O4'" "C3'" "C5'" negativ
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
ME6 plan-1 C2 0.020
ME6 plan-1 O2 0.020
ME6 plan-1 N3 0.020
ME6 plan-1 N1 0.020
ME6 plan-1 C4 0.020
ME6 plan-1 C5 0.020
ME6 plan-1 C6 0.020
ME6 plan-1 C20 0.020
ME6 plan-1 N4 0.020
ME6 plan-1 H5 0.020
ME6 plan-1 H6 0.020
ME6 plan-1 "C1'" 0.020
ME6 plan-1 H17 0.020
ME6 plan-1 HN4 0.020
ME6 plan-2 N4 0.020
ME6 plan-2 C4 0.020
ME6 plan-2 HN4 0.020
ME6 plan-2 H17 0.020
# ------------------------------------------------------
|
