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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
ARP ARP '9-HYDROXYPROPYLADENINE, R-ISOMER ' non-polymer 25 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ARP
#
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
ARP O1 O OH1 0.000 0.000 0.000 0.000
ARP H1 H H 0.000 0.527 -0.770 -0.254
ARP C8 C CH1 0.000 -0.950 -0.382 0.994
ARP H8 H H 0.000 -1.550 0.492 1.283
ARP C9 C CH3 0.000 -0.216 -0.925 2.222
ARP H91 H H 0.000 -0.921 -1.208 2.960
ARP H92 H H 0.000 0.362 -1.769 1.945
ARP H93 H H 0.000 0.422 -0.175 2.614
ARP C7 C CH2 0.000 -1.870 -1.466 0.430
ARP H72 H H 0.000 -2.595 -1.759 1.192
ARP H71 H H 0.000 -1.274 -2.335 0.143
ARP N4 N NR5 0.000 -2.575 -0.947 -0.743
ARP C6 C CR15 0.000 -2.148 -1.018 -2.037
ARP H6 H H 0.000 -1.220 -1.473 -2.361
ARP N3 N NRD5 0.000 -3.019 -0.457 -2.823
ARP C3 C CR56 0.000 -4.057 0.007 -2.088
ARP C4 C CR56 0.000 -3.787 -0.307 -0.746
ARP N1 N NRD6 0.000 -4.660 0.051 0.189
ARP C1 C CR16 0.000 -5.771 0.681 -0.135
ARP H1C1 H H 0.000 -6.464 0.953 0.651
ARP N2 N NRD6 0.000 -6.069 0.993 -1.383
ARP C2 C CR6 0.000 -5.254 0.680 -2.384
ARP N5 N NH2 0.000 -5.577 1.011 -3.689
ARP H51 H H 0.000 -4.951 0.772 -4.452
ARP H52 H H 0.000 -6.443 1.498 -3.898
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
ARP O1 n/a C8 START
ARP H1 O1 . .
ARP C8 O1 C7 .
ARP H8 C8 . .
ARP C9 C8 H93 .
ARP H91 C9 . .
ARP H92 C9 . .
ARP H93 C9 . .
ARP C7 C8 N4 .
ARP H72 C7 . .
ARP H71 C7 . .
ARP N4 C7 C4 .
ARP C6 N4 N3 .
ARP H6 C6 . .
ARP N3 C6 C3 .
ARP C3 N3 . .
ARP C4 N4 N1 .
ARP N1 C4 C1 .
ARP C1 N1 N2 .
ARP H1C1 C1 . .
ARP N2 C1 C2 .
ARP C2 N2 N5 .
ARP N5 C2 H52 .
ARP H51 N5 . .
ARP H52 N5 . END
ARP C4 C3 . ADD
ARP C3 C2 . 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
ARP C7 C8 single 1.524 0.020
ARP N4 C7 single 1.462 0.020
ARP H72 C7 single 1.092 0.020
ARP H71 C7 single 1.092 0.020
ARP C8 O1 single 1.432 0.020
ARP C9 C8 single 1.524 0.020
ARP H8 C8 single 1.099 0.020
ARP H1 O1 single 0.967 0.020
ARP H93 C9 single 1.059 0.020
ARP H92 C9 single 1.059 0.020
ARP H91 C9 single 1.059 0.020
ARP C4 C3 double 1.490 0.020
ARP C4 N4 single 1.337 0.020
ARP N1 C4 single 1.355 0.020
ARP C3 C2 single 1.490 0.020
ARP C3 N3 single 1.350 0.020
ARP C2 N2 double 1.350 0.020
ARP N5 C2 single 1.355 0.020
ARP N2 C1 single 1.337 0.020
ARP C1 N1 double 1.337 0.020
ARP H1C1 C1 single 1.083 0.020
ARP H52 N5 single 1.010 0.020
ARP H51 N5 single 1.010 0.020
ARP C6 N4 single 1.337 0.020
ARP N3 C6 double 1.350 0.020
ARP H6 C6 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
ARP H1 O1 C8 109.470 3.000
ARP O1 C8 H8 109.470 3.000
ARP O1 C8 C9 109.470 3.000
ARP O1 C8 C7 109.470 3.000
ARP H8 C8 C9 108.340 3.000
ARP H8 C8 C7 108.340 3.000
ARP C9 C8 C7 111.000 3.000
ARP C8 C9 H91 109.470 3.000
ARP C8 C9 H92 109.470 3.000
ARP C8 C9 H93 109.470 3.000
ARP H91 C9 H92 109.470 3.000
ARP H91 C9 H93 109.470 3.000
ARP H92 C9 H93 109.470 3.000
ARP C8 C7 H72 109.470 3.000
ARP C8 C7 H71 109.470 3.000
ARP C8 C7 N4 109.500 3.000
ARP H72 C7 H71 107.900 3.000
ARP H72 C7 N4 109.500 3.000
ARP H71 C7 N4 109.500 3.000
ARP C7 N4 C6 126.000 3.000
ARP C7 N4 C4 126.000 3.000
ARP C6 N4 C4 108.000 3.000
ARP N4 C6 H6 126.000 3.000
ARP N4 C6 N3 108.000 3.000
ARP H6 C6 N3 126.000 3.000
ARP C6 N3 C3 108.000 3.000
ARP N3 C3 C4 108.000 3.000
ARP N3 C3 C2 132.000 3.000
ARP C4 C3 C2 120.000 3.000
ARP N4 C4 N1 132.000 3.000
ARP N4 C4 C3 108.000 3.000
ARP N1 C4 C3 120.000 3.000
ARP C4 N1 C1 120.000 3.000
ARP N1 C1 H1C1 120.000 3.000
ARP N1 C1 N2 120.000 3.000
ARP H1C1 C1 N2 120.000 3.000
ARP C1 N2 C2 120.000 3.000
ARP N2 C2 N5 120.000 3.000
ARP N2 C2 C3 120.000 3.000
ARP N5 C2 C3 120.000 3.000
ARP C2 N5 H51 120.000 3.000
ARP C2 N5 H52 120.000 3.000
ARP H51 N5 H52 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
ARP var_1 H1 O1 C8 C7 -60.048 20.000 1
ARP var_2 O1 C8 C9 H93 59.959 20.000 3
ARP var_3 O1 C8 C7 N4 -60.025 20.000 3
ARP var_4 C8 C7 N4 C4 -90.244 20.000 1
ARP CONST_1 C7 N4 C6 N3 180.000 0.000 0
ARP CONST_2 N4 C6 N3 C3 0.000 0.000 0
ARP CONST_3 C6 N3 C3 C4 0.000 0.000 0
ARP CONST_4 N3 C3 C2 N2 180.000 0.000 0
ARP CONST_5 C7 N4 C4 N1 0.000 0.000 0
ARP CONST_6 N4 C4 C3 N3 0.000 0.000 0
ARP CONST_7 N4 C4 N1 C1 180.000 0.000 0
ARP CONST_8 C4 N1 C1 N2 0.000 0.000 0
ARP CONST_9 N1 C1 N2 C2 0.000 0.000 0
ARP CONST_10 C1 N2 C2 N5 180.000 0.000 0
ARP CONST_11 N2 C2 N5 H52 -0.107 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
ARP chir_01 C8 C7 O1 C9 positiv
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
ARP plan-1 C4 0.020
ARP plan-1 C3 0.020
ARP plan-1 N4 0.020
ARP plan-1 N1 0.020
ARP plan-1 N3 0.020
ARP plan-1 C6 0.020
ARP plan-1 C2 0.020
ARP plan-1 N2 0.020
ARP plan-1 N5 0.020
ARP plan-1 C1 0.020
ARP plan-1 H1C1 0.020
ARP plan-1 C7 0.020
ARP plan-1 H6 0.020
ARP plan-1 H51 0.020
ARP plan-1 H52 0.020
ARP plan-2 N5 0.020
ARP plan-2 C2 0.020
ARP plan-2 H52 0.020
ARP plan-2 H51 0.020
# ------------------------------------------------------
|
