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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
PM6 PM6 '9H-purine-6-thiol ' non-polymer 14 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PM6
#
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
PM6 S6 S SH1 0.000 0.000 0.000 0.000
PM6 HS6 H H 0.000 0.440 0.057 -1.258
PM6 C6 C CR6 0.000 -1.755 -0.163 0.016
PM6 N1 N NRD6 0.000 -2.327 -1.363 0.008
PM6 C2 C CR16 0.000 -3.640 -1.494 0.019
PM6 H2 H H 0.000 -4.065 -2.490 0.011
PM6 N3 N NRD6 0.000 -4.454 -0.459 0.041
PM6 C5 C CR56 0.000 -2.581 0.973 0.039
PM6 C4 C CR56 0.000 -3.973 0.780 0.051
PM6 N7 N NRD5 0.000 -2.364 2.310 0.053
PM6 C8 C CR15 0.000 -3.506 2.935 0.073
PM6 H8 H H 0.000 -3.625 4.011 0.088
PM6 N9 N NR15 0.000 -4.529 2.035 0.072
PM6 HN9 H H 0.000 -5.545 2.259 0.086
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
PM6 S6 n/a C6 START
PM6 HS6 S6 . .
PM6 C6 S6 C5 .
PM6 N1 C6 C2 .
PM6 C2 N1 N3 .
PM6 H2 C2 . .
PM6 N3 C2 . .
PM6 C5 C6 N7 .
PM6 C4 C5 . .
PM6 N7 C5 C8 .
PM6 C8 N7 N9 .
PM6 H8 C8 . .
PM6 N9 C8 HN9 .
PM6 HN9 N9 . END
PM6 N9 C4 . ADD
PM6 C4 N3 . 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
PM6 N9 C4 single 1.340 0.020
PM6 N9 C8 single 1.350 0.020
PM6 C4 N3 double 1.355 0.020
PM6 C4 C5 single 1.490 0.020
PM6 N3 C2 single 1.337 0.020
PM6 C2 N1 double 1.337 0.020
PM6 N1 C6 single 1.350 0.020
PM6 C5 C6 double 1.490 0.020
PM6 C6 S6 single 1.720 0.020
PM6 N7 C5 single 1.350 0.020
PM6 C8 N7 double 1.350 0.020
PM6 HN9 N9 single 1.040 0.020
PM6 H2 C2 single 1.083 0.020
PM6 H8 C8 single 1.083 0.020
PM6 HS6 S6 single 1.330 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
PM6 HS6 S6 C6 109.500 3.000
PM6 S6 C6 N1 120.000 3.000
PM6 S6 C6 C5 120.000 3.000
PM6 N1 C6 C5 120.000 3.000
PM6 C6 N1 C2 120.000 3.000
PM6 N1 C2 H2 120.000 3.000
PM6 N1 C2 N3 120.000 3.000
PM6 H2 C2 N3 120.000 3.000
PM6 C2 N3 C4 120.000 3.000
PM6 C6 C5 C4 120.000 3.000
PM6 C6 C5 N7 132.000 3.000
PM6 C4 C5 N7 108.000 3.000
PM6 C5 C4 N9 108.000 3.000
PM6 C5 C4 N3 120.000 3.000
PM6 N9 C4 N3 132.000 3.000
PM6 C5 N7 C8 108.000 3.000
PM6 N7 C8 H8 126.000 3.000
PM6 N7 C8 N9 108.000 3.000
PM6 H8 C8 N9 126.000 3.000
PM6 C8 N9 HN9 126.000 3.000
PM6 C8 N9 C4 108.000 3.000
PM6 HN9 N9 C4 126.000 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
PM6 var_1 HS6 S6 C6 C5 -90.024 20.000 1
PM6 CONST_1 S6 C6 N1 C2 180.000 0.000 0
PM6 CONST_2 C6 N1 C2 N3 0.000 0.000 0
PM6 CONST_3 N1 C2 N3 C4 0.000 0.000 0
PM6 CONST_4 S6 C6 C5 N7 0.000 0.000 0
PM6 CONST_5 C6 C5 C4 N9 180.000 0.000 0
PM6 CONST_6 C5 C4 N3 C2 0.000 0.000 0
PM6 CONST_7 C6 C5 N7 C8 180.000 0.000 0
PM6 CONST_8 C5 N7 C8 N9 0.000 0.000 0
PM6 CONST_9 N7 C8 N9 C4 0.000 0.000 0
PM6 CONST_10 C8 N9 C4 C5 0.000 0.000 0
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
PM6 plan-1 N9 0.020
PM6 plan-1 C4 0.020
PM6 plan-1 C8 0.020
PM6 plan-1 HN9 0.020
PM6 plan-1 N7 0.020
PM6 plan-1 N3 0.020
PM6 plan-1 C5 0.020
PM6 plan-1 C2 0.020
PM6 plan-1 N1 0.020
PM6 plan-1 C6 0.020
PM6 plan-1 H2 0.020
PM6 plan-1 S6 0.020
PM6 plan-1 H8 0.020
# ------------------------------------------------------
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