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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
9DA 9DA '9-DEAZAADENINE ' non-polymer 16 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_9DA
#
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
9DA N6 N NH2 0.000 0.000 0.000 0.000
9DA HN61 H H 0.000 0.393 0.000 -0.936
9DA HN62 H H 0.000 0.630 0.000 0.797
9DA C6 C CR6 0.000 -1.372 0.000 0.187
9DA N1 N NRD6 0.000 -1.891 0.000 1.411
9DA C5 C CR56 0.000 -2.242 0.005 -0.907
9DA N7 N NR15 0.000 -2.075 0.000 -2.273
9DA HN7 H H 0.000 -1.158 -0.003 -2.763
9DA C8 C CR15 0.000 -3.292 0.000 -2.888
9DA HC8 H H 0.000 -3.448 0.000 -3.959
9DA C9 C CR15 0.000 -4.271 0.000 -1.964
9DA HC9 H H 0.000 -5.337 0.000 -2.155
9DA C4 C CR56 0.000 -3.624 0.000 -0.656
9DA N3 N NRD6 0.000 -4.056 0.000 0.608
9DA C2 C CR16 0.000 -3.197 0.000 1.603
9DA HC2 H H 0.000 -3.575 0.000 2.618
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
9DA N6 n/a C6 START
9DA HN61 N6 . .
9DA HN62 N6 . .
9DA C6 N6 C5 .
9DA N1 C6 . .
9DA C5 C6 N7 .
9DA N7 C5 C8 .
9DA HN7 N7 . .
9DA C8 N7 C9 .
9DA HC8 C8 . .
9DA C9 C8 C4 .
9DA HC9 C9 . .
9DA C4 C9 N3 .
9DA N3 C4 C2 .
9DA C2 N3 HC2 .
9DA HC2 C2 . END
9DA N1 C2 . ADD
9DA 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
9DA N1 C2 double 1.337 0.020
9DA N1 C6 single 1.350 0.020
9DA C2 N3 single 1.337 0.020
9DA HC2 C2 single 1.083 0.020
9DA N3 C4 double 1.355 0.020
9DA C4 C5 single 1.490 0.020
9DA C4 C9 single 1.440 0.020
9DA C5 C6 double 1.490 0.020
9DA N7 C5 single 1.340 0.020
9DA C6 N6 single 1.355 0.020
9DA HN61 N6 single 1.010 0.020
9DA HN62 N6 single 1.010 0.020
9DA C8 N7 single 1.350 0.020
9DA HN7 N7 single 1.040 0.020
9DA C9 C8 double 1.380 0.020
9DA HC8 C8 single 1.083 0.020
9DA HC9 C9 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
9DA HN61 N6 HN62 120.000 3.000
9DA HN61 N6 C6 120.000 3.000
9DA HN62 N6 C6 120.000 3.000
9DA N6 C6 N1 120.000 3.000
9DA N6 C6 C5 120.000 3.000
9DA N1 C6 C5 120.000 3.000
9DA C6 N1 C2 120.000 3.000
9DA C6 C5 N7 132.000 3.000
9DA C6 C5 C4 120.000 3.000
9DA N7 C5 C4 108.000 3.000
9DA C5 N7 HN7 126.000 3.000
9DA C5 N7 C8 108.000 3.000
9DA HN7 N7 C8 126.000 3.000
9DA N7 C8 HC8 126.000 3.000
9DA N7 C8 C9 108.000 3.000
9DA HC8 C8 C9 126.000 3.000
9DA C8 C9 HC9 126.000 3.000
9DA C8 C9 C4 108.000 3.000
9DA HC9 C9 C4 108.000 3.000
9DA C9 C4 N3 120.000 3.000
9DA C9 C4 C5 120.000 3.000
9DA N3 C4 C5 120.000 3.000
9DA C4 N3 C2 120.000 3.000
9DA N3 C2 HC2 120.000 3.000
9DA N3 C2 N1 120.000 3.000
9DA HC2 C2 N1 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
9DA CONST_1 HN62 N6 C6 C5 179.762 0.000 0
9DA CONST_2 N6 C6 N1 C2 180.000 0.000 0
9DA CONST_3 C6 N1 C2 N3 0.000 0.000 0
9DA CONST_4 N6 C6 C5 N7 0.000 0.000 0
9DA CONST_5 C6 C5 N7 C8 180.000 0.000 0
9DA CONST_6 C5 N7 C8 C9 0.000 0.000 0
9DA CONST_7 N7 C8 C9 C4 0.000 0.000 0
9DA CONST_8 C8 C9 C4 N3 180.000 0.000 0
9DA CONST_9 C9 C4 C5 C6 180.000 0.000 0
9DA CONST_10 C9 C4 N3 C2 180.000 0.000 0
9DA CONST_11 C4 N3 C2 N1 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
9DA plan-1 N1 0.020
9DA plan-1 C2 0.020
9DA plan-1 C6 0.020
9DA plan-1 N3 0.020
9DA plan-1 HC2 0.020
9DA plan-1 C4 0.020
9DA plan-1 C5 0.020
9DA plan-1 C9 0.020
9DA plan-1 N7 0.020
9DA plan-1 C8 0.020
9DA plan-1 N6 0.020
9DA plan-1 HN7 0.020
9DA plan-1 HC8 0.020
9DA plan-1 HC9 0.020
9DA plan-1 HN61 0.020
9DA plan-1 HN62 0.020
9DA plan-2 N6 0.020
9DA plan-2 C6 0.020
9DA plan-2 HN61 0.020
9DA plan-2 HN62 0.020
# ------------------------------------------------------
|
