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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
PRF PRF '7-DEAZA-7-AMINOMETHYL-GUANINE ' non-polymer 22 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PRF
#
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
PRF O6 O O 0.000 0.000 0.000 0.000
PRF C6 C CR6 0.000 -1.096 0.000 -0.534
PRF N1 N NR16 0.000 -1.213 0.005 -1.881
PRF H91 H H 0.000 -0.359 0.008 -2.475
PRF C5 C CR56 0.000 -2.278 0.000 0.237
PRF C7 C CR5 0.000 -2.568 -0.011 1.670
PRF C10 C CH2 0.000 -1.561 -0.014 2.792
PRF H101 H H 0.000 -0.935 0.878 2.721
PRF H102 H H 0.000 -0.933 -0.905 2.715
PRF N11 N NH2 0.000 -2.265 -0.020 4.081
PRF H112 H H 0.000 -3.278 -0.022 4.111
PRF H111 H H 0.000 -1.743 -0.022 4.950
PRF C8 C CR15 0.000 -3.905 -0.014 1.794
PRF H81 H H 0.000 -4.444 -0.020 2.733
PRF N9 N NR15 0.000 -4.483 -0.010 0.549
PRF HN91 H H 0.000 -5.506 -0.010 0.367
PRF C4 C CR56 0.000 -3.518 -0.005 -0.414
PRF N3 N NRD6 0.000 -3.551 0.000 -1.755
PRF C2 C CR6 0.000 -2.445 0.006 -2.463
PRF N2 N NH2 0.000 -2.533 0.012 -3.832
PRF HN22 H H 0.000 -1.693 0.016 -4.399
PRF HN21 H H 0.000 -3.439 0.012 -4.286
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
PRF O6 n/a C6 START
PRF C6 O6 C5 .
PRF N1 C6 H91 .
PRF H91 N1 . .
PRF C5 C6 C7 .
PRF C7 C5 C8 .
PRF C10 C7 N11 .
PRF H101 C10 . .
PRF H102 C10 . .
PRF N11 C10 H111 .
PRF H112 N11 . .
PRF H111 N11 . .
PRF C8 C7 N9 .
PRF H81 C8 . .
PRF N9 C8 C4 .
PRF HN91 N9 . .
PRF C4 N9 N3 .
PRF N3 C4 C2 .
PRF C2 N3 N2 .
PRF N2 C2 HN21 .
PRF HN22 N2 . .
PRF HN21 N2 . END
PRF N1 C2 . ADD
PRF 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
PRF N1 C2 single 1.337 0.020
PRF N1 C6 single 1.337 0.020
PRF H91 N1 single 1.040 0.020
PRF C2 N3 double 1.350 0.020
PRF N2 C2 single 1.355 0.020
PRF N3 C4 single 1.355 0.020
PRF C4 C5 double 1.490 0.020
PRF C4 N9 single 1.340 0.020
PRF C5 C6 single 1.490 0.020
PRF C7 C5 single 1.490 0.020
PRF C6 O6 double 1.250 0.020
PRF C10 C7 single 1.510 0.020
PRF C8 C7 double 1.387 0.020
PRF N11 C10 single 1.450 0.020
PRF H101 C10 single 1.092 0.020
PRF H102 C10 single 1.092 0.020
PRF H111 N11 single 1.010 0.020
PRF H112 N11 single 1.010 0.020
PRF N9 C8 single 1.350 0.020
PRF H81 C8 single 1.083 0.020
PRF HN91 N9 single 1.040 0.020
PRF HN21 N2 single 1.010 0.020
PRF HN22 N2 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
PRF O6 C6 N1 120.000 3.000
PRF O6 C6 C5 120.000 3.000
PRF N1 C6 C5 120.000 3.000
PRF C6 N1 H91 120.000 3.000
PRF C6 N1 C2 120.000 3.000
PRF H91 N1 C2 120.000 3.000
PRF C6 C5 C7 132.000 3.000
PRF C6 C5 C4 120.000 3.000
PRF C7 C5 C4 108.000 3.000
PRF C5 C7 C10 126.000 3.000
PRF C5 C7 C8 108.000 3.000
PRF C10 C7 C8 126.000 3.000
PRF C7 C10 H101 109.470 3.000
PRF C7 C10 H102 109.470 3.000
PRF C7 C10 N11 109.500 3.000
PRF H101 C10 H102 107.900 3.000
PRF H101 C10 N11 109.470 3.000
PRF H102 C10 N11 109.470 3.000
PRF C10 N11 H112 120.000 3.000
PRF C10 N11 H111 120.000 3.000
PRF H112 N11 H111 120.000 3.000
PRF C7 C8 H81 126.000 3.000
PRF C7 C8 N9 108.000 3.000
PRF H81 C8 N9 126.000 3.000
PRF C8 N9 HN91 126.000 3.000
PRF C8 N9 C4 108.000 3.000
PRF HN91 N9 C4 126.000 3.000
PRF N9 C4 N3 132.000 3.000
PRF N9 C4 C5 108.000 3.000
PRF N3 C4 C5 120.000 3.000
PRF C4 N3 C2 120.000 3.000
PRF N3 C2 N2 120.000 3.000
PRF N3 C2 N1 120.000 3.000
PRF N2 C2 N1 120.000 3.000
PRF C2 N2 HN22 120.000 3.000
PRF C2 N2 HN21 120.000 3.000
PRF HN22 N2 HN21 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
PRF CONST_1 O6 C6 N1 C2 180.000 0.000 0
PRF CONST_2 C6 N1 C2 N3 0.000 0.000 0
PRF CONST_3 O6 C6 C5 C7 0.000 0.000 0
PRF CONST_4 C6 C5 C7 C8 180.000 0.000 0
PRF var_1 C5 C7 C10 N11 179.729 20.000 2
PRF var_2 C7 C10 N11 H111 -179.968 20.000 1
PRF CONST_5 C5 C7 C8 N9 0.000 0.000 0
PRF CONST_6 C7 C8 N9 C4 0.000 0.000 0
PRF CONST_7 C8 N9 C4 N3 180.000 0.000 0
PRF CONST_8 N9 C4 C5 C6 180.000 0.000 0
PRF CONST_9 N9 C4 N3 C2 180.000 0.000 0
PRF CONST_10 C4 N3 C2 N2 180.000 0.000 0
PRF CONST_11 N3 C2 N2 HN21 0.034 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
PRF plan-1 N1 0.020
PRF plan-1 C2 0.020
PRF plan-1 C6 0.020
PRF plan-1 H91 0.020
PRF plan-1 N3 0.020
PRF plan-1 N2 0.020
PRF plan-1 C4 0.020
PRF plan-1 C5 0.020
PRF plan-1 N9 0.020
PRF plan-1 C7 0.020
PRF plan-1 C8 0.020
PRF plan-1 O6 0.020
PRF plan-1 C10 0.020
PRF plan-1 H81 0.020
PRF plan-1 HN91 0.020
PRF plan-1 HN22 0.020
PRF plan-1 HN21 0.020
PRF plan-2 N11 0.020
PRF plan-2 C10 0.020
PRF plan-2 H111 0.020
PRF plan-2 H112 0.020
PRF plan-3 N2 0.020
PRF plan-3 C2 0.020
PRF plan-3 HN21 0.020
PRF plan-3 HN22 0.020
# ------------------------------------------------------
|
