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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
ADZ ADZ '9-METHYL-9H-PURIN-6-AMINE ' non-polymer 18 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ADZ
#
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
ADZ N6 N NH2 0.000 0.000 0.000 0.000
ADZ H6N1 H H 0.000 0.600 0.000 -0.819
ADZ H6N2 H H 0.000 0.426 0.000 0.921
ADZ C6 C CR6 0.000 -1.377 0.000 -0.137
ADZ N1 N NRD6 0.000 -1.939 0.000 -1.340
ADZ C2 C CR16 0.000 -3.252 0.000 -1.481
ADZ H2 H H 0.000 -3.669 0.000 -2.481
ADZ N3 N NRD6 0.000 -4.072 0.000 -0.453
ADZ C4 C CR56 0.000 -3.601 -0.004 0.790
ADZ N9 N NR5 0.000 -4.166 0.000 2.040
ADZ "C1'" C CH3 0.000 -5.599 0.000 2.345
ADZ "H1'3" H H 0.000 -6.119 -0.500 1.572
ADZ "H1'2" H H 0.000 -5.759 -0.499 3.263
ADZ "H1'1" H H 0.000 -5.939 0.998 2.417
ADZ C5 C CR56 0.000 -2.212 0.000 0.992
ADZ N7 N NRD5 0.000 -2.003 0.000 2.331
ADZ C8 C CR15 0.000 -3.149 0.000 2.947
ADZ H8 H H 0.000 -3.276 0.000 4.022
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
ADZ N6 n/a C6 START
ADZ H6N1 N6 . .
ADZ H6N2 N6 . .
ADZ C6 N6 N1 .
ADZ N1 C6 C2 .
ADZ C2 N1 N3 .
ADZ H2 C2 . .
ADZ N3 C2 C4 .
ADZ C4 N3 C5 .
ADZ N9 C4 "C1'" .
ADZ "C1'" N9 "H1'1" .
ADZ "H1'3" "C1'" . .
ADZ "H1'2" "C1'" . .
ADZ "H1'1" "C1'" . .
ADZ C5 C4 N7 .
ADZ N7 C5 C8 .
ADZ C8 N7 H8 .
ADZ H8 C8 . END
ADZ N9 C8 . ADD
ADZ 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
ADZ N9 C8 single 1.337 0.020
ADZ N9 C4 single 1.337 0.020
ADZ "C1'" N9 single 1.485 0.020
ADZ C8 N7 double 1.350 0.020
ADZ H8 C8 single 1.083 0.020
ADZ N7 C5 single 1.350 0.020
ADZ C5 C6 double 1.490 0.020
ADZ C5 C4 single 1.490 0.020
ADZ C6 N6 single 1.355 0.020
ADZ N1 C6 single 1.350 0.020
ADZ H6N1 N6 single 1.010 0.020
ADZ H6N2 N6 single 1.010 0.020
ADZ C2 N1 double 1.337 0.020
ADZ N3 C2 single 1.337 0.020
ADZ H2 C2 single 1.083 0.020
ADZ C4 N3 double 1.355 0.020
ADZ "H1'1" "C1'" single 1.059 0.020
ADZ "H1'2" "C1'" single 1.059 0.020
ADZ "H1'3" "C1'" single 1.059 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
ADZ H6N1 N6 H6N2 120.000 3.000
ADZ H6N1 N6 C6 120.000 3.000
ADZ H6N2 N6 C6 120.000 3.000
ADZ N6 C6 N1 120.000 3.000
ADZ N6 C6 C5 120.000 3.000
ADZ N1 C6 C5 120.000 3.000
ADZ C6 N1 C2 120.000 3.000
ADZ N1 C2 H2 120.000 3.000
ADZ N1 C2 N3 120.000 3.000
ADZ H2 C2 N3 120.000 3.000
ADZ C2 N3 C4 120.000 3.000
ADZ N3 C4 N9 132.000 3.000
ADZ N3 C4 C5 120.000 3.000
ADZ N9 C4 C5 108.000 3.000
ADZ C4 N9 "C1'" 126.000 3.000
ADZ C4 N9 C8 108.000 3.000
ADZ "C1'" N9 C8 126.000 3.000
ADZ N9 "C1'" "H1'3" 109.470 3.000
ADZ N9 "C1'" "H1'2" 109.470 3.000
ADZ N9 "C1'" "H1'1" 109.470 3.000
ADZ "H1'3" "C1'" "H1'2" 109.470 3.000
ADZ "H1'3" "C1'" "H1'1" 109.470 3.000
ADZ "H1'2" "C1'" "H1'1" 109.470 3.000
ADZ C4 C5 N7 108.000 3.000
ADZ C4 C5 C6 120.000 3.000
ADZ N7 C5 C6 132.000 3.000
ADZ C5 N7 C8 108.000 3.000
ADZ N7 C8 H8 126.000 3.000
ADZ N7 C8 N9 108.000 3.000
ADZ H8 C8 N9 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
ADZ CONST_1 H6N2 N6 C6 N1 180.000 0.000 0
ADZ CONST_2 N6 C6 N1 C2 180.000 0.000 0
ADZ CONST_3 C6 N1 C2 N3 0.000 0.000 0
ADZ CONST_4 N1 C2 N3 C4 0.000 0.000 0
ADZ CONST_5 C2 N3 C4 C5 0.000 0.000 0
ADZ CONST_6 N3 C4 N9 "C1'" 0.000 0.000 0
ADZ CONST_7 C4 N9 C8 N7 0.000 0.000 0
ADZ var_1 C4 N9 "C1'" "H1'1" -90.167 20.000 1
ADZ CONST_8 N3 C4 C5 N7 180.000 0.000 0
ADZ CONST_9 C4 C5 C6 N6 180.000 0.000 0
ADZ CONST_10 C4 C5 N7 C8 0.000 0.000 0
ADZ CONST_11 C5 N7 C8 N9 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
ADZ plan-1 N9 0.020
ADZ plan-1 C8 0.020
ADZ plan-1 C4 0.020
ADZ plan-1 "C1'" 0.020
ADZ plan-1 N7 0.020
ADZ plan-1 H8 0.020
ADZ plan-1 C5 0.020
ADZ plan-1 C6 0.020
ADZ plan-1 N1 0.020
ADZ plan-1 C2 0.020
ADZ plan-1 N3 0.020
ADZ plan-1 N6 0.020
ADZ plan-1 H2 0.020
ADZ plan-1 H6N1 0.020
ADZ plan-1 H6N2 0.020
ADZ plan-2 N6 0.020
ADZ plan-2 C6 0.020
ADZ plan-2 H6N1 0.020
ADZ plan-2 H6N2 0.020
# ------------------------------------------------------
|
