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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
ADJ ADJ 'NICOTINAMIDE-ADENINE-DINUCLEOTIDE-AD' non-polymer 107 66 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ADJ
#
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
ADJ O3P O OP -0.500 0.000 0.000 0.000
ADJ P1 P P 0.000 0.000 0.000 0.000
ADJ O1P O OP -0.500 0.000 0.000 0.000
ADJ O5S O O2 0.000 0.000 0.000 0.000
ADJ C5S C CH2 0.000 0.000 0.000 0.000
ADJ H5S1 H H 0.000 0.000 0.000 0.000
ADJ H5S2 H H 0.000 0.000 0.000 0.000
ADJ C4S C CH1 0.000 0.000 0.000 0.000
ADJ H4S H H 0.000 0.000 0.000 0.000
ADJ C3S C CH1 0.000 0.000 0.000 0.000
ADJ H3S H H 0.000 0.000 0.000 0.000
ADJ O3S O OH1 0.000 0.000 0.000 0.000
ADJ HOS3 H H 0.000 0.000 0.000 0.000
ADJ C2S C CH1 0.000 0.000 0.000 0.000
ADJ H2S H H 0.000 0.000 0.000 0.000
ADJ O2S O OH1 0.000 0.000 0.000 0.000
ADJ HOS2 H H 0.000 0.000 0.000 0.000
ADJ C1S C CH1 0.000 0.000 0.000 0.000
ADJ H1S H H 0.000 0.000 0.000 0.000
ADJ N9X N NR5 0.000 0.000 0.000 0.000
ADJ C8X C CR15 0.000 0.000 0.000 0.000
ADJ H8X H H 0.000 0.000 0.000 0.000
ADJ N7X N NRD5 0.000 0.000 0.000 0.000
ADJ C5X C CR56 0.000 0.000 0.000 0.000
ADJ C6X C CR6 0.000 0.000 0.000 0.000
ADJ N6X N NH2 0.000 0.000 0.000 0.000
ADJ HX62 H H 0.000 0.000 0.000 0.000
ADJ HX61 H H 0.000 0.000 0.000 0.000
ADJ N1X N NRD6 0.000 0.000 0.000 0.000
ADJ C2X C CR16 0.000 0.000 0.000 0.000
ADJ H2X H H 0.000 0.000 0.000 0.000
ADJ N3X N NRD6 0.000 0.000 0.000 0.000
ADJ C4X C CR56 0.000 0.000 0.000 0.000
ADJ O4S O O2 0.000 0.000 0.000 0.000
ADJ O2P O O2 0.000 0.000 0.000 0.000
ADJ C7N C CH1 0.000 0.000 0.000 0.000
ADJ H7N H H 0.000 0.000 0.000 0.000
ADJ O7N O OH1 0.000 0.000 0.000 0.000
ADJ HON7 H H 0.000 0.000 0.000 0.000
ADJ C3N C C 0.000 0.000 0.000 0.000
ADJ C4N C C1 0.000 0.000 0.000 0.000
ADJ H4N H H 0.000 0.000 0.000 0.000
ADJ C5N C CH2 0.000 0.000 0.000 0.000
ADJ H5N H H 0.000 0.000 0.000 0.000
ADJ HC5N H H 0.000 0.000 0.000 0.000
ADJ C6N C CH2 0.000 0.000 0.000 0.000
ADJ HC6N H H 0.000 0.000 0.000 0.000
ADJ H6N H H 0.000 0.000 0.000 0.000
ADJ C2N C CH2 0.000 0.000 0.000 0.000
ADJ H2N H H 0.000 0.000 0.000 0.000
ADJ HC2N H H 0.000 0.000 0.000 0.000
ADJ N1N N N 0.000 0.000 0.000 0.000
ADJ C1R C CH1 0.000 0.000 0.000 0.000
ADJ H1R H H 0.000 0.000 0.000 0.000
ADJ O4R O O2 0.000 0.000 0.000 0.000
ADJ C2R C CH1 0.000 0.000 0.000 0.000
ADJ H2R H H 0.000 0.000 0.000 0.000
ADJ O2R O OH1 0.000 0.000 0.000 0.000
ADJ HOR2 H H 0.000 0.000 0.000 0.000
ADJ C3R C CH1 0.000 0.000 0.000 0.000
ADJ H3R H H 0.000 0.000 0.000 0.000
ADJ O3R O OH1 0.000 0.000 0.000 0.000
ADJ HOR3 H H 0.000 0.000 0.000 0.000
ADJ C4R C CH1 0.000 0.000 0.000 0.000
ADJ H4R H H 0.000 0.000 0.000 0.000
ADJ C5R C CH2 0.000 0.000 0.000 0.000
ADJ H5R1 H H 0.000 0.000 0.000 0.000
ADJ H5R2 H H 0.000 0.000 0.000 0.000
ADJ O5R O O2 0.000 0.000 0.000 0.000
ADJ PB P P 0.000 0.000 0.000 0.000
ADJ O1B O OP -0.500 0.000 0.000 0.000
ADJ O2B O OP -0.500 0.000 0.000 0.000
ADJ O3A O O2 0.000 0.000 0.000 0.000
ADJ PA P P 0.000 0.000 0.000 0.000
ADJ O1A O OP -0.500 0.000 0.000 0.000
ADJ O2A O OP -0.500 0.000 0.000 0.000
ADJ "O5'" O O2 0.000 0.000 0.000 0.000
ADJ "C5'" C CH2 0.000 0.000 0.000 0.000
ADJ "H5'1" H H 0.000 0.000 0.000 0.000
ADJ "H5'2" H H 0.000 0.000 0.000 0.000
ADJ "C4'" C CH1 0.000 0.000 0.000 0.000
ADJ "H4'" H H 0.000 0.000 0.000 0.000
ADJ "C3'" C CH1 0.000 0.000 0.000 0.000
ADJ "H3'" H H 0.000 0.000 0.000 0.000
ADJ "O3'" O OH1 0.000 0.000 0.000 0.000
ADJ "HO'3" H H 0.000 0.000 0.000 0.000
ADJ "C2'" C CH1 0.000 0.000 0.000 0.000
ADJ "H2'" H H 0.000 0.000 0.000 0.000
ADJ "O2'" O OH1 0.000 0.000 0.000 0.000
ADJ "HO'2" H H 0.000 0.000 0.000 0.000
ADJ "C1'" C CH1 0.000 0.000 0.000 0.000
ADJ "H1'" H H 0.000 0.000 0.000 0.000
ADJ "O4'" O O2 0.000 0.000 0.000 0.000
ADJ N9 N NR5 0.000 0.000 0.000 0.000
ADJ C8 C CR15 0.000 0.000 0.000 0.000
ADJ H8 H H 0.000 0.000 0.000 0.000
ADJ N7 N NRD5 0.000 0.000 0.000 0.000
ADJ C5 C CR56 0.000 0.000 0.000 0.000
ADJ C4 C CR56 0.000 0.000 0.000 0.000
ADJ C6 C CR6 0.000 0.000 0.000 0.000
ADJ N6 N NH2 0.000 0.000 0.000 0.000
ADJ HN62 H H 0.000 0.000 0.000 0.000
ADJ HN61 H H 0.000 0.000 0.000 0.000
ADJ N1 N NRD6 0.000 0.000 0.000 0.000
ADJ C2 C CR16 0.000 0.000 0.000 0.000
ADJ H2 H H 0.000 0.000 0.000 0.000
ADJ N3 N NRD6 0.000 0.000 0.000 0.000
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
ADJ O3P n/a P1 START
ADJ P1 O3P O2P .
ADJ O1P P1 . .
ADJ O5S P1 C5S .
ADJ C5S O5S C4S .
ADJ H5S1 C5S . .
ADJ H5S2 C5S . .
ADJ C4S C5S C3S .
ADJ H4S C4S . .
ADJ C3S C4S C2S .
ADJ H3S C3S . .
ADJ O3S C3S HOS3 .
ADJ HOS3 O3S . .
ADJ C2S C3S C1S .
ADJ H2S C2S . .
ADJ O2S C2S HOS2 .
ADJ HOS2 O2S . .
ADJ C1S C2S O4S .
ADJ H1S C1S . .
ADJ N9X C1S C8X .
ADJ C8X N9X N7X .
ADJ H8X C8X . .
ADJ N7X C8X C5X .
ADJ C5X N7X C4X .
ADJ C6X C5X N1X .
ADJ N6X C6X HX61 .
ADJ HX62 N6X . .
ADJ HX61 N6X . .
ADJ N1X C6X C2X .
ADJ C2X N1X N3X .
ADJ H2X C2X . .
ADJ N3X C2X . .
ADJ C4X C5X . .
ADJ O4S C1S . .
ADJ O2P P1 C7N .
ADJ C7N O2P C3N .
ADJ H7N C7N . .
ADJ O7N C7N HON7 .
ADJ HON7 O7N . .
ADJ C3N C7N C2N .
ADJ C4N C3N C5N .
ADJ H4N C4N . .
ADJ C5N C4N C6N .
ADJ H5N C5N . .
ADJ HC5N C5N . .
ADJ C6N C5N H6N .
ADJ HC6N C6N . .
ADJ H6N C6N . .
ADJ C2N C3N N1N .
ADJ H2N C2N . .
ADJ HC2N C2N . .
ADJ N1N C2N C1R .
ADJ C1R N1N C2R .
ADJ H1R C1R . .
ADJ O4R C1R . .
ADJ C2R C1R C3R .
ADJ H2R C2R . .
ADJ O2R C2R HOR2 .
ADJ HOR2 O2R . .
ADJ C3R C2R C4R .
ADJ H3R C3R . .
ADJ O3R C3R HOR3 .
ADJ HOR3 O3R . .
ADJ C4R C3R C5R .
ADJ H4R C4R . .
ADJ C5R C4R O5R .
ADJ H5R1 C5R . .
ADJ H5R2 C5R . .
ADJ O5R C5R PB .
ADJ PB O5R O3A .
ADJ O1B PB . .
ADJ O2B PB . .
ADJ O3A PB PA .
ADJ PA O3A "O5'" .
ADJ O1A PA . .
ADJ O2A PA . .
ADJ "O5'" PA "C5'" .
ADJ "C5'" "O5'" "C4'" .
ADJ "H5'1" "C5'" . .
ADJ "H5'2" "C5'" . .
ADJ "C4'" "C5'" "C3'" .
ADJ "H4'" "C4'" . .
ADJ "C3'" "C4'" "C2'" .
ADJ "H3'" "C3'" . .
ADJ "O3'" "C3'" "HO'3" .
ADJ "HO'3" "O3'" . .
ADJ "C2'" "C3'" "C1'" .
ADJ "H2'" "C2'" . .
ADJ "O2'" "C2'" "HO'2" .
ADJ "HO'2" "O2'" . .
ADJ "C1'" "C2'" N9 .
ADJ "H1'" "C1'" . .
ADJ "O4'" "C1'" . .
ADJ N9 "C1'" C8 .
ADJ C8 N9 N7 .
ADJ H8 C8 . .
ADJ N7 C8 C5 .
ADJ C5 N7 C6 .
ADJ C4 C5 . .
ADJ C6 C5 N1 .
ADJ N6 C6 HN61 .
ADJ HN62 N6 . .
ADJ HN61 N6 . .
ADJ N1 C6 C2 .
ADJ C2 N1 N3 .
ADJ H2 C2 . .
ADJ N3 C2 . END
ADJ "C4'" "O4'" . ADD
ADJ N9 C4 . ADD
ADJ C4 N3 . ADD
ADJ N1N C6N . ADD
ADJ C4R O4R . ADD
ADJ C4S O4S . ADD
ADJ N9X C4X . ADD
ADJ C4X N3X . 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
ADJ O1B PB deloc 1.510 0.020
ADJ O2B PB deloc 1.510 0.020
ADJ O3A PB single 1.610 0.020
ADJ PB O5R single 1.610 0.020
ADJ O1A PA deloc 1.510 0.020
ADJ O2A PA deloc 1.510 0.020
ADJ PA O3A single 1.610 0.020
ADJ "O5'" PA single 1.610 0.020
ADJ "C5'" "O5'" single 1.426 0.020
ADJ "C4'" "C5'" single 1.524 0.020
ADJ "H5'1" "C5'" single 1.092 0.020
ADJ "H5'2" "C5'" single 1.092 0.020
ADJ "C4'" "O4'" single 1.426 0.020
ADJ "C3'" "C4'" single 1.524 0.020
ADJ "H4'" "C4'" single 1.099 0.020
ADJ "O4'" "C1'" single 1.426 0.020
ADJ N9 "C1'" single 1.485 0.020
ADJ "C1'" "C2'" single 1.524 0.020
ADJ "H1'" "C1'" single 1.099 0.020
ADJ N9 C4 single 1.337 0.020
ADJ C8 N9 single 1.337 0.020
ADJ C4 N3 double 1.355 0.020
ADJ C4 C5 single 1.490 0.020
ADJ N3 C2 single 1.337 0.020
ADJ C2 N1 double 1.337 0.020
ADJ H2 C2 single 1.083 0.020
ADJ N1 C6 single 1.350 0.020
ADJ N6 C6 single 1.355 0.020
ADJ C6 C5 double 1.490 0.020
ADJ HN61 N6 single 1.010 0.020
ADJ HN62 N6 single 1.010 0.020
ADJ C5 N7 single 1.350 0.020
ADJ N7 C8 double 1.350 0.020
ADJ H8 C8 single 1.083 0.020
ADJ "O2'" "C2'" single 1.432 0.020
ADJ "C2'" "C3'" single 1.524 0.020
ADJ "H2'" "C2'" single 1.099 0.020
ADJ "HO'2" "O2'" single 0.967 0.020
ADJ "O3'" "C3'" single 1.432 0.020
ADJ "H3'" "C3'" single 1.099 0.020
ADJ "HO'3" "O3'" single 0.967 0.020
ADJ N1N C6N single 1.455 0.020
ADJ N1N C2N single 1.455 0.020
ADJ C1R N1N single 1.455 0.020
ADJ C6N C5N single 1.524 0.020
ADJ H6N C6N single 1.092 0.020
ADJ HC6N C6N single 1.092 0.020
ADJ C5N C4N single 1.510 0.020
ADJ H5N C5N single 1.092 0.020
ADJ HC5N C5N single 1.092 0.020
ADJ C4N C3N double 1.340 0.020
ADJ H4N C4N single 1.077 0.020
ADJ C2N C3N single 1.510 0.020
ADJ C3N C7N single 1.500 0.020
ADJ H2N C2N single 1.092 0.020
ADJ HC2N C2N single 1.092 0.020
ADJ O7N C7N single 1.432 0.020
ADJ C7N O2P single 1.426 0.020
ADJ H7N C7N single 1.099 0.020
ADJ HON7 O7N single 0.967 0.020
ADJ O5R C5R single 1.426 0.020
ADJ C5R C4R single 1.524 0.020
ADJ H5R1 C5R single 1.092 0.020
ADJ H5R2 C5R single 1.092 0.020
ADJ C4R O4R single 1.426 0.020
ADJ C4R C3R single 1.524 0.020
ADJ H4R C4R single 1.099 0.020
ADJ O4R C1R single 1.426 0.020
ADJ C2R C1R single 1.524 0.020
ADJ H1R C1R single 1.099 0.020
ADJ O2R C2R single 1.432 0.020
ADJ C3R C2R single 1.524 0.020
ADJ H2R C2R single 1.099 0.020
ADJ HOR2 O2R single 0.967 0.020
ADJ O3R C3R single 1.432 0.020
ADJ H3R C3R single 1.099 0.020
ADJ HOR3 O3R single 0.967 0.020
ADJ O1P P1 deloc 1.510 0.020
ADJ O2P P1 single 1.610 0.020
ADJ P1 O3P deloc 1.510 0.020
ADJ O5S P1 single 1.610 0.020
ADJ C5S O5S single 1.426 0.020
ADJ C4S C5S single 1.524 0.020
ADJ H5S1 C5S single 1.092 0.020
ADJ H5S2 C5S single 1.092 0.020
ADJ C4S O4S single 1.426 0.020
ADJ C3S C4S single 1.524 0.020
ADJ H4S C4S single 1.099 0.020
ADJ O4S C1S single 1.426 0.020
ADJ N9X C1S single 1.485 0.020
ADJ C1S C2S single 1.524 0.020
ADJ H1S C1S single 1.099 0.020
ADJ N9X C4X single 1.337 0.020
ADJ C8X N9X single 1.337 0.020
ADJ C4X N3X double 1.355 0.020
ADJ C4X C5X single 1.490 0.020
ADJ N3X C2X single 1.337 0.020
ADJ C2X N1X double 1.337 0.020
ADJ H2X C2X single 1.083 0.020
ADJ N1X C6X single 1.350 0.020
ADJ N6X C6X single 1.355 0.020
ADJ C6X C5X double 1.490 0.020
ADJ HX61 N6X single 1.010 0.020
ADJ HX62 N6X single 1.010 0.020
ADJ C5X N7X single 1.350 0.020
ADJ N7X C8X double 1.350 0.020
ADJ H8X C8X single 1.083 0.020
ADJ O2S C2S single 1.432 0.020
ADJ C2S C3S single 1.524 0.020
ADJ H2S C2S single 1.099 0.020
ADJ HOS2 O2S single 0.967 0.020
ADJ O3S C3S single 1.432 0.020
ADJ H3S C3S single 1.099 0.020
ADJ HOS3 O3S single 0.967 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
ADJ O3P P1 O1P 119.900 3.000
ADJ O3P P1 O5S 108.200 3.000
ADJ O3P P1 O2P 108.200 3.000
ADJ O1P P1 O5S 108.200 3.000
ADJ O1P P1 O2P 108.200 3.000
ADJ O5S P1 O2P 102.600 3.000
ADJ P1 O5S C5S 120.500 3.000
ADJ O5S C5S H5S1 109.470 3.000
ADJ O5S C5S H5S2 109.470 3.000
ADJ O5S C5S C4S 109.470 3.000
ADJ H5S1 C5S H5S2 107.900 3.000
ADJ H5S1 C5S C4S 109.470 3.000
ADJ H5S2 C5S C4S 109.470 3.000
ADJ C5S C4S H4S 108.340 3.000
ADJ C5S C4S C3S 111.000 3.000
ADJ C5S C4S O4S 109.470 3.000
ADJ H4S C4S C3S 108.340 3.000
ADJ H4S C4S O4S 109.470 3.000
ADJ C3S C4S O4S 109.470 3.000
ADJ C4S C3S H3S 108.340 3.000
ADJ C4S C3S O3S 109.470 3.000
ADJ C4S C3S C2S 111.000 3.000
ADJ H3S C3S O3S 109.470 3.000
ADJ H3S C3S C2S 108.340 3.000
ADJ O3S C3S C2S 109.470 3.000
ADJ C3S O3S HOS3 109.470 3.000
ADJ C3S C2S H2S 108.340 3.000
ADJ C3S C2S O2S 109.470 3.000
ADJ C3S C2S C1S 111.000 3.000
ADJ H2S C2S O2S 109.470 3.000
ADJ H2S C2S C1S 108.340 3.000
ADJ O2S C2S C1S 109.470 3.000
ADJ C2S O2S HOS2 109.470 3.000
ADJ C2S C1S H1S 108.340 3.000
ADJ C2S C1S N9X 109.470 3.000
ADJ C2S C1S O4S 109.470 3.000
ADJ H1S C1S N9X 109.470 3.000
ADJ H1S C1S O4S 109.470 3.000
ADJ N9X C1S O4S 109.470 3.000
ADJ C1S N9X C8X 126.000 3.000
ADJ C1S N9X C4X 126.000 3.000
ADJ C8X N9X C4X 108.000 3.000
ADJ N9X C8X H8X 126.000 3.000
ADJ N9X C8X N7X 108.000 3.000
ADJ H8X C8X N7X 126.000 3.000
ADJ C8X N7X C5X 108.000 3.000
ADJ N7X C5X C6X 132.000 3.000
ADJ N7X C5X C4X 108.000 3.000
ADJ C6X C5X C4X 120.000 3.000
ADJ C5X C6X N6X 120.000 3.000
ADJ C5X C6X N1X 120.000 3.000
ADJ N6X C6X N1X 120.000 3.000
ADJ C6X N6X HX62 120.000 3.000
ADJ C6X N6X HX61 120.000 3.000
ADJ HX62 N6X HX61 120.000 3.000
ADJ C6X N1X C2X 120.000 3.000
ADJ N1X C2X H2X 120.000 3.000
ADJ N1X C2X N3X 120.000 3.000
ADJ H2X C2X N3X 120.000 3.000
ADJ C2X N3X C4X 120.000 3.000
ADJ C5X C4X N9X 108.000 3.000
ADJ C5X C4X N3X 120.000 3.000
ADJ N9X C4X N3X 132.000 3.000
ADJ C1S O4S C4S 111.800 3.000
ADJ P1 O2P C7N 120.500 3.000
ADJ O2P C7N H7N 109.470 3.000
ADJ O2P C7N O7N 109.470 3.000
ADJ O2P C7N C3N 109.470 3.000
ADJ H7N C7N O7N 109.470 3.000
ADJ H7N C7N C3N 108.810 3.000
ADJ O7N C7N C3N 109.470 3.000
ADJ C7N O7N HON7 109.470 3.000
ADJ C7N C3N C4N 120.000 3.000
ADJ C7N C3N C2N 120.000 3.000
ADJ C4N C3N C2N 120.000 3.000
ADJ C3N C4N H4N 120.000 3.000
ADJ C3N C4N C5N 120.500 3.000
ADJ H4N C4N C5N 120.000 3.000
ADJ C4N C5N H5N 109.470 3.000
ADJ C4N C5N HC5N 109.470 3.000
ADJ C4N C5N C6N 109.470 3.000
ADJ H5N C5N HC5N 107.900 3.000
ADJ H5N C5N C6N 109.470 3.000
ADJ HC5N C5N C6N 109.470 3.000
ADJ C5N C6N HC6N 109.470 3.000
ADJ C5N C6N H6N 109.470 3.000
ADJ C5N C6N N1N 105.000 3.000
ADJ HC6N C6N H6N 107.900 3.000
ADJ HC6N C6N N1N 109.470 3.000
ADJ H6N C6N N1N 109.470 3.000
ADJ C3N C2N H2N 109.470 3.000
ADJ C3N C2N HC2N 109.470 3.000
ADJ C3N C2N N1N 109.500 3.000
ADJ H2N C2N HC2N 107.900 3.000
ADJ H2N C2N N1N 109.470 3.000
ADJ HC2N C2N N1N 109.470 3.000
ADJ C2N N1N C1R 112.000 3.000
ADJ C2N N1N C6N 120.000 3.000
ADJ C1R N1N C6N 112.000 3.000
ADJ N1N C1R H1R 109.470 3.000
ADJ N1N C1R O4R 109.500 3.000
ADJ N1N C1R C2R 105.000 3.000
ADJ H1R C1R O4R 109.470 3.000
ADJ H1R C1R C2R 108.340 3.000
ADJ O4R C1R C2R 109.470 3.000
ADJ C1R O4R C4R 111.800 3.000
ADJ C1R C2R H2R 108.340 3.000
ADJ C1R C2R O2R 109.470 3.000
ADJ C1R C2R C3R 111.000 3.000
ADJ H2R C2R O2R 109.470 3.000
ADJ H2R C2R C3R 108.340 3.000
ADJ O2R C2R C3R 109.470 3.000
ADJ C2R O2R HOR2 109.470 3.000
ADJ C2R C3R H3R 108.340 3.000
ADJ C2R C3R O3R 109.470 3.000
ADJ C2R C3R C4R 111.000 3.000
ADJ H3R C3R O3R 109.470 3.000
ADJ H3R C3R C4R 108.340 3.000
ADJ O3R C3R C4R 109.470 3.000
ADJ C3R O3R HOR3 109.470 3.000
ADJ C3R C4R H4R 108.340 3.000
ADJ C3R C4R C5R 111.000 3.000
ADJ C3R C4R O4R 109.470 3.000
ADJ H4R C4R C5R 108.340 3.000
ADJ H4R C4R O4R 109.470 3.000
ADJ C5R C4R O4R 109.470 3.000
ADJ C4R C5R H5R1 109.470 3.000
ADJ C4R C5R H5R2 109.470 3.000
ADJ C4R C5R O5R 109.470 3.000
ADJ H5R1 C5R H5R2 107.900 3.000
ADJ H5R1 C5R O5R 109.470 3.000
ADJ H5R2 C5R O5R 109.470 3.000
ADJ C5R O5R PB 120.500 3.000
ADJ O5R PB O1B 108.200 3.000
ADJ O5R PB O2B 108.200 3.000
ADJ O5R PB O3A 102.600 3.000
ADJ O1B PB O2B 119.900 3.000
ADJ O1B PB O3A 108.200 3.000
ADJ O2B PB O3A 108.200 3.000
ADJ PB O3A PA 120.500 3.000
ADJ O3A PA O1A 108.200 3.000
ADJ O3A PA O2A 108.200 3.000
ADJ O3A PA "O5'" 102.600 3.000
ADJ O1A PA O2A 119.900 3.000
ADJ O1A PA "O5'" 108.200 3.000
ADJ O2A PA "O5'" 108.200 3.000
ADJ PA "O5'" "C5'" 120.500 3.000
ADJ "O5'" "C5'" "H5'1" 109.470 3.000
ADJ "O5'" "C5'" "H5'2" 109.470 3.000
ADJ "O5'" "C5'" "C4'" 109.470 3.000
ADJ "H5'1" "C5'" "H5'2" 107.900 3.000
ADJ "H5'1" "C5'" "C4'" 109.470 3.000
ADJ "H5'2" "C5'" "C4'" 109.470 3.000
ADJ "C5'" "C4'" "H4'" 108.340 3.000
ADJ "C5'" "C4'" "C3'" 111.000 3.000
ADJ "C5'" "C4'" "O4'" 109.470 3.000
ADJ "H4'" "C4'" "C3'" 108.340 3.000
ADJ "H4'" "C4'" "O4'" 109.470 3.000
ADJ "C3'" "C4'" "O4'" 109.470 3.000
ADJ "C4'" "C3'" "H3'" 108.340 3.000
ADJ "C4'" "C3'" "O3'" 109.470 3.000
ADJ "C4'" "C3'" "C2'" 111.000 3.000
ADJ "H3'" "C3'" "O3'" 109.470 3.000
ADJ "H3'" "C3'" "C2'" 108.340 3.000
ADJ "O3'" "C3'" "C2'" 109.470 3.000
ADJ "C3'" "O3'" "HO'3" 109.470 3.000
ADJ "C3'" "C2'" "H2'" 108.340 3.000
ADJ "C3'" "C2'" "O2'" 109.470 3.000
ADJ "C3'" "C2'" "C1'" 111.000 3.000
ADJ "H2'" "C2'" "O2'" 109.470 3.000
ADJ "H2'" "C2'" "C1'" 108.340 3.000
ADJ "O2'" "C2'" "C1'" 109.470 3.000
ADJ "C2'" "O2'" "HO'2" 109.470 3.000
ADJ "C2'" "C1'" "H1'" 108.340 3.000
ADJ "C2'" "C1'" "O4'" 109.470 3.000
ADJ "C2'" "C1'" N9 109.470 3.000
ADJ "H1'" "C1'" "O4'" 109.470 3.000
ADJ "H1'" "C1'" N9 109.470 3.000
ADJ "O4'" "C1'" N9 109.470 3.000
ADJ "C1'" "O4'" "C4'" 111.800 3.000
ADJ "C1'" N9 C8 126.000 3.000
ADJ "C1'" N9 C4 126.000 3.000
ADJ C8 N9 C4 108.000 3.000
ADJ N9 C8 H8 126.000 3.000
ADJ N9 C8 N7 108.000 3.000
ADJ H8 C8 N7 126.000 3.000
ADJ C8 N7 C5 108.000 3.000
ADJ N7 C5 C4 108.000 3.000
ADJ N7 C5 C6 132.000 3.000
ADJ C4 C5 C6 120.000 3.000
ADJ C5 C4 N9 108.000 3.000
ADJ C5 C4 N3 120.000 3.000
ADJ N9 C4 N3 132.000 3.000
ADJ C5 C6 N6 120.000 3.000
ADJ C5 C6 N1 120.000 3.000
ADJ N6 C6 N1 120.000 3.000
ADJ C6 N6 HN62 120.000 3.000
ADJ C6 N6 HN61 120.000 3.000
ADJ HN62 N6 HN61 120.000 3.000
ADJ C6 N1 C2 120.000 3.000
ADJ N1 C2 H2 120.000 3.000
ADJ N1 C2 N3 120.000 3.000
ADJ H2 C2 N3 120.000 3.000
ADJ C2 N3 C4 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
ADJ var_1 O3P P1 O5S C5S 0.000 20.000 1
ADJ var_2 P1 O5S C5S C4S 0.000 20.000 1
ADJ var_3 O5S C5S C4S C3S 0.000 20.000 3
ADJ var_4 C5S C4S O4S C1S 0.000 20.000 1
ADJ var_5 C5S C4S C3S C2S 0.000 20.000 3
ADJ var_6 C4S C3S O3S HOS3 0.000 20.000 1
ADJ var_7 C4S C3S C2S C1S 0.000 20.000 3
ADJ var_8 C3S C2S O2S HOS2 0.000 20.000 1
ADJ var_9 C3S C2S C1S O4S 0.000 20.000 3
ADJ var_10 C2S C1S N9X C8X 0.000 20.000 1
ADJ CONST_1 C1S N9X C4X C5X 0.000 0.000 0
ADJ CONST_2 C1S N9X C8X N7X 0.000 0.000 0
ADJ CONST_3 N9X C8X N7X C5X 0.000 0.000 0
ADJ CONST_4 C8X N7X C5X C4X 0.000 0.000 0
ADJ CONST_5 N7X C5X C6X N1X 0.000 0.000 0
ADJ CONST_6 C5X C6X N6X HX61 0.000 0.000 0
ADJ CONST_7 C5X C6X N1X C2X 0.000 0.000 0
ADJ CONST_8 C6X N1X C2X N3X 0.000 0.000 0
ADJ CONST_9 N1X C2X N3X C4X 0.000 0.000 0
ADJ CONST_10 N7X C5X C4X N9X 0.000 0.000 0
ADJ CONST_11 C5X C4X N3X C2X 0.000 0.000 0
ADJ var_11 C2S C1S O4S C4S 0.000 20.000 1
ADJ var_12 O3P P1 O2P C7N 0.000 20.000 1
ADJ var_13 P1 O2P C7N C3N 0.000 20.000 1
ADJ var_14 O2P C7N O7N HON7 0.000 20.000 1
ADJ var_15 O2P C7N C3N C2N 0.000 20.000 3
ADJ var_16 C7N C3N C4N C5N 0.000 20.000 1
ADJ var_17 C3N C4N C5N C6N 0.000 20.000 1
ADJ var_18 C4N C5N C6N N1N 0.000 20.000 3
ADJ var_19 C7N C3N C2N N1N 0.000 20.000 3
ADJ var_20 C3N C2N N1N C1R 0.000 20.000 1
ADJ var_21 C2N N1N C6N C5N 0.000 20.000 1
ADJ var_22 C2N N1N C1R C2R 0.000 20.000 3
ADJ var_23 N1N C1R O4R C4R 0.000 20.000 1
ADJ var_24 N1N C1R C2R C3R 0.000 20.000 3
ADJ var_25 C1R C2R O2R HOR2 0.000 20.000 1
ADJ var_26 C1R C2R C3R C4R 0.000 20.000 3
ADJ var_27 C2R C3R O3R HOR3 0.000 20.000 1
ADJ var_28 C2R C3R C4R C5R 0.000 20.000 3
ADJ var_29 C3R C4R O4R C1R 0.000 20.000 1
ADJ var_30 C3R C4R C5R O5R 0.000 20.000 3
ADJ var_31 C4R C5R O5R PB 0.000 20.000 1
ADJ var_32 C5R O5R PB O3A 0.000 20.000 1
ADJ var_33 O5R PB O3A PA 0.000 20.000 1
ADJ var_34 PB O3A PA "O5'" 0.000 20.000 1
ADJ var_35 O3A PA "O5'" "C5'" 0.000 20.000 1
ADJ var_36 PA "O5'" "C5'" "C4'" 0.000 20.000 1
ADJ var_37 "O5'" "C5'" "C4'" "C3'" 0.000 20.000 3
ADJ var_38 "C5'" "C4'" "O4'" "C1'" 0.000 20.000 1
ADJ var_39 "C5'" "C4'" "C3'" "C2'" 0.000 20.000 3
ADJ var_40 "C4'" "C3'" "O3'" "HO'3" 0.000 20.000 1
ADJ var_41 "C4'" "C3'" "C2'" "C1'" 0.000 20.000 3
ADJ var_42 "C3'" "C2'" "O2'" "HO'2" 0.000 20.000 1
ADJ var_43 "C3'" "C2'" "C1'" N9 0.000 20.000 3
ADJ var_44 "C2'" "C1'" "O4'" "C4'" 0.000 20.000 1
ADJ var_45 "C2'" "C1'" N9 C8 0.000 20.000 1
ADJ CONST_12 "C1'" N9 C4 C5 0.000 0.000 0
ADJ CONST_13 "C1'" N9 C8 N7 0.000 0.000 0
ADJ CONST_14 N9 C8 N7 C5 0.000 0.000 0
ADJ CONST_15 C8 N7 C5 C6 0.000 0.000 0
ADJ CONST_16 N7 C5 C4 N9 0.000 0.000 0
ADJ CONST_17 C5 C4 N3 C2 0.000 0.000 0
ADJ CONST_18 N7 C5 C6 N1 0.000 0.000 0
ADJ CONST_19 C5 C6 N6 HN61 0.000 0.000 0
ADJ CONST_20 C5 C6 N1 C2 0.000 0.000 0
ADJ CONST_21 C6 N1 C2 N3 0.000 0.000 0
ADJ CONST_22 N1 C2 N3 C4 0.000 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
ADJ chir_01 "C4'" "C5'" "O4'" "C3'" positiv
ADJ chir_02 "C1'" "O4'" N9 "C2'" positiv
ADJ chir_03 "C2'" "C1'" "O2'" "C3'" positiv
ADJ chir_04 "C3'" "C4'" "C2'" "O3'" positiv
ADJ chir_05 C7N C3N O7N O2P positiv
ADJ chir_06 C4R C5R O4R C3R positiv
ADJ chir_07 C1R N1N O4R C2R positiv
ADJ chir_08 C2R C1R O2R C3R positiv
ADJ chir_09 C3R C4R C2R O3R positiv
ADJ chir_10 C4S C5S O4S C3S positiv
ADJ chir_11 C1S O4S N9X C2S positiv
ADJ chir_12 C2S C1S O2S C3S positiv
ADJ chir_13 C3S C4S C2S O3S 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
ADJ plan-1 N9 0.020
ADJ plan-1 "C1'" 0.020
ADJ plan-1 C4 0.020
ADJ plan-1 C8 0.020
ADJ plan-1 N7 0.020
ADJ plan-1 N3 0.020
ADJ plan-1 C5 0.020
ADJ plan-1 C2 0.020
ADJ plan-1 N1 0.020
ADJ plan-1 C6 0.020
ADJ plan-1 H2 0.020
ADJ plan-1 N6 0.020
ADJ plan-1 H8 0.020
ADJ plan-1 HN62 0.020
ADJ plan-1 HN61 0.020
ADJ plan-2 N6 0.020
ADJ plan-2 C6 0.020
ADJ plan-2 HN61 0.020
ADJ plan-2 HN62 0.020
ADJ plan-3 N1N 0.020
ADJ plan-3 C6N 0.020
ADJ plan-3 C2N 0.020
ADJ plan-3 C1R 0.020
ADJ plan-4 C4N 0.020
ADJ plan-4 C5N 0.020
ADJ plan-4 C3N 0.020
ADJ plan-4 H4N 0.020
ADJ plan-5 C3N 0.020
ADJ plan-5 C4N 0.020
ADJ plan-5 C2N 0.020
ADJ plan-5 C7N 0.020
ADJ plan-5 H4N 0.020
ADJ plan-6 N9X 0.020
ADJ plan-6 C1S 0.020
ADJ plan-6 C4X 0.020
ADJ plan-6 C8X 0.020
ADJ plan-6 N7X 0.020
ADJ plan-6 N3X 0.020
ADJ plan-6 C5X 0.020
ADJ plan-6 C2X 0.020
ADJ plan-6 N1X 0.020
ADJ plan-6 C6X 0.020
ADJ plan-6 H2X 0.020
ADJ plan-6 N6X 0.020
ADJ plan-6 H8X 0.020
ADJ plan-6 HX62 0.020
ADJ plan-6 HX61 0.020
ADJ plan-7 N6X 0.020
ADJ plan-7 C6X 0.020
ADJ plan-7 HX61 0.020
ADJ plan-7 HX62 0.020
# ------------------------------------------------------
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