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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
MBP MBP '1-[(2-AMINO-6,9-DIHYDRO-1H-PURIN-6-Y' non-polymer 30 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MBP
#
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
MBP "O4'" O O 0.000 0.000 0.000 0.000
MBP "C4'" C C 0.000 -0.322 0.054 -1.163
MBP "C2'" C CH1 0.000 0.736 0.101 -2.235
MBP "H2'" H H 0.000 0.354 0.660 -3.101
MBP C12 C CH3 0.000 1.092 -1.322 -2.665
MBP H123 H H 0.000 0.228 -1.805 -3.043
MBP H122 H H 0.000 1.836 -1.289 -3.418
MBP H121 H H 0.000 1.460 -1.862 -1.831
MBP "C3'" C CH3 0.000 1.985 0.797 -1.691
MBP "H3'3" H H 0.000 1.739 1.784 -1.394
MBP "H3'2" H H 0.000 2.354 0.260 -0.856
MBP "H3'1" H H 0.000 2.729 0.831 -2.445
MBP C60 C CH2 0.000 -1.780 0.072 -1.540
MBP H601 H H 0.000 -2.003 -0.791 -2.171
MBP H602 H H 0.000 -2.001 0.990 -2.089
MBP O6 O O2 0.000 -2.580 0.019 -0.358
MBP C6 C CR6 0.000 -3.874 0.039 -0.760
MBP N1 N NRD6 0.000 -4.182 0.098 -2.050
MBP C2 C CR6 0.000 -5.446 0.118 -2.451
MBP N2 N NH2 0.000 -5.716 0.181 -3.808
MBP H2N2 H H 0.000 -4.959 0.210 -4.484
MBP H2N1 H H 0.000 -6.675 0.198 -4.144
MBP C5 C CR56 0.000 -4.907 -0.007 0.174
MBP N7 N NR15 0.000 -4.981 -0.064 1.552
MBP H7 H H 0.000 -4.178 -0.092 2.213
MBP C8 C CR15 0.000 -6.293 -0.078 1.880
MBP H8 H H 0.000 -6.678 -0.123 2.891
MBP N9 N NRD5 0.000 -7.025 -0.028 0.804
MBP C4 C CR56 0.000 -6.235 0.021 -0.285
MBP N3 N NRD6 0.000 -6.458 0.080 -1.600
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
MBP "O4'" n/a "C4'" START
MBP "C4'" "O4'" C60 .
MBP "C2'" "C4'" "C3'" .
MBP "H2'" "C2'" . .
MBP C12 "C2'" H121 .
MBP H123 C12 . .
MBP H122 C12 . .
MBP H121 C12 . .
MBP "C3'" "C2'" "H3'1" .
MBP "H3'3" "C3'" . .
MBP "H3'2" "C3'" . .
MBP "H3'1" "C3'" . .
MBP C60 "C4'" O6 .
MBP H601 C60 . .
MBP H602 C60 . .
MBP O6 C60 C6 .
MBP C6 O6 C5 .
MBP N1 C6 C2 .
MBP C2 N1 N2 .
MBP N2 C2 H2N1 .
MBP H2N2 N2 . .
MBP H2N1 N2 . .
MBP C5 C6 N7 .
MBP N7 C5 C8 .
MBP H7 N7 . .
MBP C8 N7 N9 .
MBP H8 C8 . .
MBP N9 C8 C4 .
MBP C4 N9 N3 .
MBP N3 C4 . END
MBP C2 N3 . ADD
MBP C4 C5 . 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
MBP C2 N3 double 1.350 0.020
MBP N2 C2 single 1.355 0.020
MBP C2 N1 single 1.350 0.020
MBP C4 C5 double 1.490 0.020
MBP C4 N9 single 1.350 0.020
MBP N3 C4 single 1.355 0.020
MBP C5 C6 single 1.490 0.020
MBP N7 C5 single 1.340 0.020
MBP "C4'" "O4'" double 1.220 0.020
MBP "C2'" "C4'" single 1.500 0.020
MBP C60 "C4'" single 1.510 0.020
MBP "C3'" "C2'" single 1.524 0.020
MBP "H3'1" "C3'" single 1.059 0.020
MBP "H3'2" "C3'" single 1.059 0.020
MBP "H3'3" "C3'" single 1.059 0.020
MBP C12 "C2'" single 1.524 0.020
MBP "H2'" "C2'" single 1.099 0.020
MBP H121 C12 single 1.059 0.020
MBP H122 C12 single 1.059 0.020
MBP H123 C12 single 1.059 0.020
MBP N9 C8 double 1.350 0.020
MBP H2N1 N2 single 1.010 0.020
MBP H2N2 N2 single 1.010 0.020
MBP N1 C6 double 1.350 0.020
MBP C6 O6 single 1.370 0.020
MBP O6 C60 single 1.426 0.020
MBP H601 C60 single 1.092 0.020
MBP H602 C60 single 1.092 0.020
MBP C8 N7 single 1.350 0.020
MBP H7 N7 single 1.040 0.020
MBP H8 C8 single 1.083 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
MBP "O4'" "C4'" "C2'" 120.500 3.000
MBP "O4'" "C4'" C60 120.500 3.000
MBP "C2'" "C4'" C60 120.000 3.000
MBP "C4'" "C2'" "H2'" 108.810 3.000
MBP "C4'" "C2'" C12 109.470 3.000
MBP "C4'" "C2'" "C3'" 109.470 3.000
MBP "H2'" "C2'" C12 108.340 3.000
MBP "H2'" "C2'" "C3'" 108.340 3.000
MBP C12 "C2'" "C3'" 111.000 3.000
MBP "C2'" C12 H123 109.470 3.000
MBP "C2'" C12 H122 109.470 3.000
MBP "C2'" C12 H121 109.470 3.000
MBP H123 C12 H122 109.470 3.000
MBP H123 C12 H121 109.470 3.000
MBP H122 C12 H121 109.470 3.000
MBP "C2'" "C3'" "H3'3" 109.470 3.000
MBP "C2'" "C3'" "H3'2" 109.470 3.000
MBP "C2'" "C3'" "H3'1" 109.470 3.000
MBP "H3'3" "C3'" "H3'2" 109.470 3.000
MBP "H3'3" "C3'" "H3'1" 109.470 3.000
MBP "H3'2" "C3'" "H3'1" 109.470 3.000
MBP "C4'" C60 H601 109.470 3.000
MBP "C4'" C60 H602 109.470 3.000
MBP "C4'" C60 O6 109.470 3.000
MBP H601 C60 H602 107.900 3.000
MBP H601 C60 O6 109.470 3.000
MBP H602 C60 O6 109.470 3.000
MBP C60 O6 C6 120.000 3.000
MBP O6 C6 N1 120.000 3.000
MBP O6 C6 C5 120.000 3.000
MBP N1 C6 C5 120.000 3.000
MBP C6 N1 C2 120.000 3.000
MBP N1 C2 N2 120.000 3.000
MBP N1 C2 N3 120.000 3.000
MBP N2 C2 N3 120.000 3.000
MBP C2 N2 H2N2 120.000 3.000
MBP C2 N2 H2N1 120.000 3.000
MBP H2N2 N2 H2N1 120.000 3.000
MBP C6 C5 N7 132.000 3.000
MBP C6 C5 C4 120.000 3.000
MBP N7 C5 C4 108.000 3.000
MBP C5 N7 H7 126.000 3.000
MBP C5 N7 C8 108.000 3.000
MBP H7 N7 C8 126.000 3.000
MBP N7 C8 H8 126.000 3.000
MBP N7 C8 N9 108.000 3.000
MBP H8 C8 N9 126.000 3.000
MBP C8 N9 C4 108.000 3.000
MBP N9 C4 N3 120.000 3.000
MBP N9 C4 C5 108.000 3.000
MBP N3 C4 C5 120.000 3.000
MBP C4 N3 C2 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
MBP var_1 "O4'" "C4'" "C2'" "C3'" -30.069 20.000 3
MBP var_2 "C4'" "C2'" C12 H121 -60.016 20.000 3
MBP var_3 "C4'" "C2'" "C3'" "H3'1" -179.970 20.000 3
MBP var_4 "O4'" "C4'" C60 O6 0.018 20.000 3
MBP var_5 "C4'" C60 O6 C6 179.954 20.000 1
MBP var_6 C60 O6 C6 C5 179.761 20.000 1
MBP CONST_1 O6 C6 N1 C2 180.000 0.000 0
MBP CONST_2 C6 N1 C2 N2 180.000 0.000 0
MBP CONST_3 N1 C2 N3 C4 0.000 0.000 0
MBP CONST_4 N1 C2 N2 H2N1 -179.970 0.000 0
MBP CONST_5 O6 C6 C5 N7 0.000 0.000 0
MBP CONST_6 C6 C5 N7 C8 180.000 0.000 0
MBP CONST_7 C5 N7 C8 N9 0.000 0.000 0
MBP CONST_8 N7 C8 N9 C4 0.000 0.000 0
MBP CONST_9 C8 N9 C4 N3 180.000 0.000 0
MBP CONST_10 N9 C4 C5 C6 180.000 0.000 0
MBP CONST_11 N9 C4 N3 C2 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
MBP chir_01 "C2'" "C4'" "C3'" C12 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
MBP plan-1 C2 0.020
MBP plan-1 N3 0.020
MBP plan-1 N2 0.020
MBP plan-1 N1 0.020
MBP plan-1 C6 0.020
MBP plan-1 C4 0.020
MBP plan-1 C5 0.020
MBP plan-1 O6 0.020
MBP plan-1 N9 0.020
MBP plan-1 N7 0.020
MBP plan-1 C8 0.020
MBP plan-1 H7 0.020
MBP plan-1 H8 0.020
MBP plan-1 H2N2 0.020
MBP plan-1 H2N1 0.020
MBP plan-2 "C4'" 0.020
MBP plan-2 "O4'" 0.020
MBP plan-2 "C2'" 0.020
MBP plan-2 C60 0.020
MBP plan-3 N2 0.020
MBP plan-3 C2 0.020
MBP plan-3 H2N1 0.020
MBP plan-3 H2N2 0.020
# ------------------------------------------------------
|
