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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
NDC NDC 'NICOTINAMIDE ADENINE DINUCLEOTIDE CY' non-polymer 85 51 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NDC
#
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
NDC OC1 O O 0.000 0.000 0.000 0.000
NDC CC1 C C 0.000 0.000 0.000 0.000
NDC CC6 C CH1 0.000 0.000 0.000 0.000
NDC HC6 H H 0.000 0.000 0.000 0.000
NDC CC5 C CH2 0.000 0.000 0.000 0.000
NDC HC51 H H 0.000 0.000 0.000 0.000
NDC HC52 H H 0.000 0.000 0.000 0.000
NDC CC4 C CH2 0.000 0.000 0.000 0.000
NDC HC41 H H 0.000 0.000 0.000 0.000
NDC HC42 H H 0.000 0.000 0.000 0.000
NDC CC3 C CH2 0.000 0.000 0.000 0.000
NDC HC31 H H 0.000 0.000 0.000 0.000
NDC HC32 H H 0.000 0.000 0.000 0.000
NDC CC2 C CH2 0.000 0.000 0.000 0.000
NDC HC22 H H 0.000 0.000 0.000 0.000
NDC HC21 H H 0.000 0.000 0.000 0.000
NDC C4N C CR6 0.000 0.000 0.000 0.000
NDC C3N C CR6 0.000 0.000 0.000 0.000
NDC C7N C C 0.000 0.000 0.000 0.000
NDC N7N N NH2 0.000 0.000 0.000 0.000
NDC H7N2 H H 0.000 0.000 0.000 0.000
NDC H7N1 H H 0.000 0.000 0.000 0.000
NDC O7N O O 0.000 0.000 0.000 0.000
NDC C2N C CR16 0.000 0.000 0.000 0.000
NDC H2N H H 0.000 0.000 0.000 0.000
NDC C5N C CR16 0.000 0.000 0.000 0.000
NDC H5N H H 0.000 0.000 0.000 0.000
NDC C6N C CR16 0.000 0.000 0.000 0.000
NDC H6N H H 0.000 0.000 0.000 0.000
NDC N1N N NR6 1.000 0.000 0.000 0.000
NDC C1B C CH1 0.000 0.000 0.000 0.000
NDC H1B H H 0.000 0.000 0.000 0.000
NDC O4B O O2 0.000 0.000 0.000 0.000
NDC C2B C CH1 0.000 0.000 0.000 0.000
NDC H2B H H 0.000 0.000 0.000 0.000
NDC O2B O OH1 0.000 0.000 0.000 0.000
NDC HOB2 H H 0.000 0.000 0.000 0.000
NDC C3B C CH1 0.000 0.000 0.000 0.000
NDC H3B H H 0.000 0.000 0.000 0.000
NDC O3B O OH1 0.000 0.000 0.000 0.000
NDC HOA3 H H 0.000 0.000 0.000 0.000
NDC C4B C CH1 0.000 0.000 0.000 0.000
NDC H4B H H 0.000 0.000 0.000 0.000
NDC C5B C CH2 0.000 0.000 0.000 0.000
NDC H5A1 H H 0.000 0.000 0.000 0.000
NDC H5A2 H H 0.000 0.000 0.000 0.000
NDC O5B O O2 0.000 0.000 0.000 0.000
NDC PN P P 0.000 0.000 0.000 0.000
NDC O1N O OP -0.500 0.000 0.000 0.000
NDC O2N O OP -0.500 0.000 0.000 0.000
NDC OPP O O2 0.000 0.000 0.000 0.000
NDC PA P P 0.000 0.000 0.000 0.000
NDC O1A O OP -0.500 0.000 0.000 0.000
NDC O2A O OP -0.500 0.000 0.000 0.000
NDC "O5'" O O2 0.000 0.000 0.000 0.000
NDC "C5'" C CH2 0.000 0.000 0.000 0.000
NDC "H5'1" H H 0.000 0.000 0.000 0.000
NDC "H5'2" H H 0.000 0.000 0.000 0.000
NDC "C4'" C CH1 0.000 0.000 0.000 0.000
NDC "H4'" H H 0.000 0.000 0.000 0.000
NDC "C3'" C CH1 0.000 0.000 0.000 0.000
NDC "H3'" H H 0.000 0.000 0.000 0.000
NDC "O3'" O OH1 0.000 0.000 0.000 0.000
NDC "HO'3" H H 0.000 0.000 0.000 0.000
NDC "C2'" C CH1 0.000 0.000 0.000 0.000
NDC "H2'" H H 0.000 0.000 0.000 0.000
NDC "O2'" O OH1 0.000 0.000 0.000 0.000
NDC "HO'2" H H 0.000 0.000 0.000 0.000
NDC "C1'" C CH1 0.000 0.000 0.000 0.000
NDC "H1'" H H 0.000 0.000 0.000 0.000
NDC "O4'" O O2 0.000 0.000 0.000 0.000
NDC N9A N NR5 0.000 0.000 0.000 0.000
NDC C4A C CR56 0.000 0.000 0.000 0.000
NDC C5A C CR56 0.000 0.000 0.000 0.000
NDC N7A N NRD5 0.000 0.000 0.000 0.000
NDC C8A C CR15 0.000 0.000 0.000 0.000
NDC H8A H H 0.000 0.000 0.000 0.000
NDC N3A N NRD6 0.000 0.000 0.000 0.000
NDC C2A C CR16 0.000 0.000 0.000 0.000
NDC H2A H H 0.000 0.000 0.000 0.000
NDC N1A N NRD6 0.000 0.000 0.000 0.000
NDC C6A C CR6 0.000 0.000 0.000 0.000
NDC N6A N NH2 0.000 0.000 0.000 0.000
NDC H6A2 H H 0.000 0.000 0.000 0.000
NDC H6A1 H H 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
NDC OC1 n/a CC1 START
NDC CC1 OC1 CC6 .
NDC CC6 CC1 C4N .
NDC HC6 CC6 . .
NDC CC5 CC6 CC4 .
NDC HC51 CC5 . .
NDC HC52 CC5 . .
NDC CC4 CC5 CC3 .
NDC HC41 CC4 . .
NDC HC42 CC4 . .
NDC CC3 CC4 CC2 .
NDC HC31 CC3 . .
NDC HC32 CC3 . .
NDC CC2 CC3 HC21 .
NDC HC22 CC2 . .
NDC HC21 CC2 . .
NDC C4N CC6 C5N .
NDC C3N C4N C2N .
NDC C7N C3N O7N .
NDC N7N C7N H7N1 .
NDC H7N2 N7N . .
NDC H7N1 N7N . .
NDC O7N C7N . .
NDC C2N C3N H2N .
NDC H2N C2N . .
NDC C5N C4N C6N .
NDC H5N C5N . .
NDC C6N C5N N1N .
NDC H6N C6N . .
NDC N1N C6N C1B .
NDC C1B N1N C2B .
NDC H1B C1B . .
NDC O4B C1B . .
NDC C2B C1B C3B .
NDC H2B C2B . .
NDC O2B C2B HOB2 .
NDC HOB2 O2B . .
NDC C3B C2B C4B .
NDC H3B C3B . .
NDC O3B C3B HOA3 .
NDC HOA3 O3B . .
NDC C4B C3B C5B .
NDC H4B C4B . .
NDC C5B C4B O5B .
NDC H5A1 C5B . .
NDC H5A2 C5B . .
NDC O5B C5B PN .
NDC PN O5B OPP .
NDC O1N PN . .
NDC O2N PN . .
NDC OPP PN PA .
NDC PA OPP "O5'" .
NDC O1A PA . .
NDC O2A PA . .
NDC "O5'" PA "C5'" .
NDC "C5'" "O5'" "C4'" .
NDC "H5'1" "C5'" . .
NDC "H5'2" "C5'" . .
NDC "C4'" "C5'" "C3'" .
NDC "H4'" "C4'" . .
NDC "C3'" "C4'" "C2'" .
NDC "H3'" "C3'" . .
NDC "O3'" "C3'" "HO'3" .
NDC "HO'3" "O3'" . .
NDC "C2'" "C3'" "C1'" .
NDC "H2'" "C2'" . .
NDC "O2'" "C2'" "HO'2" .
NDC "HO'2" "O2'" . .
NDC "C1'" "C2'" N9A .
NDC "H1'" "C1'" . .
NDC "O4'" "C1'" . .
NDC N9A "C1'" C4A .
NDC C4A N9A N3A .
NDC C5A C4A N7A .
NDC N7A C5A C8A .
NDC C8A N7A H8A .
NDC H8A C8A . .
NDC N3A C4A C2A .
NDC C2A N3A N1A .
NDC H2A C2A . .
NDC N1A C2A C6A .
NDC C6A N1A N6A .
NDC N6A C6A H6A1 .
NDC H6A2 N6A . .
NDC H6A1 N6A . END
NDC "C4'" "O4'" . ADD
NDC N9A C8A . ADD
NDC C5A C6A . ADD
NDC C4B O4B . ADD
NDC N1N C2N . ADD
NDC CC1 CC2 . 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
NDC O1A PA deloc 1.510 0.020
NDC O2A PA deloc 1.510 0.020
NDC "O5'" PA single 1.610 0.020
NDC PA OPP single 1.610 0.020
NDC "C5'" "O5'" single 1.426 0.020
NDC "C4'" "C5'" single 1.524 0.020
NDC "H5'1" "C5'" single 1.092 0.020
NDC "H5'2" "C5'" single 1.092 0.020
NDC "C4'" "O4'" single 1.426 0.020
NDC "C3'" "C4'" single 1.524 0.020
NDC "H4'" "C4'" single 1.099 0.020
NDC "O4'" "C1'" single 1.426 0.020
NDC "O3'" "C3'" single 1.432 0.020
NDC "C2'" "C3'" single 1.524 0.020
NDC "H3'" "C3'" single 1.099 0.020
NDC "HO'3" "O3'" single 0.967 0.020
NDC "O2'" "C2'" single 1.432 0.020
NDC "C1'" "C2'" single 1.524 0.020
NDC "H2'" "C2'" single 1.099 0.020
NDC "HO'2" "O2'" single 0.967 0.020
NDC N9A "C1'" single 1.485 0.020
NDC "H1'" "C1'" single 1.099 0.020
NDC N9A C8A single 1.337 0.020
NDC C4A N9A single 1.337 0.020
NDC C8A N7A double 1.350 0.020
NDC H8A C8A single 1.083 0.020
NDC N7A C5A single 1.350 0.020
NDC C5A C6A single 1.490 0.020
NDC C5A C4A double 1.490 0.020
NDC N6A C6A single 1.355 0.020
NDC C6A N1A double 1.350 0.020
NDC H6A1 N6A single 1.010 0.020
NDC H6A2 N6A single 1.010 0.020
NDC N1A C2A single 1.337 0.020
NDC C2A N3A double 1.337 0.020
NDC H2A C2A single 1.083 0.020
NDC N3A C4A single 1.355 0.020
NDC OPP PN single 1.610 0.020
NDC O1N PN deloc 1.510 0.020
NDC O2N PN deloc 1.510 0.020
NDC PN O5B single 1.610 0.020
NDC O5B C5B single 1.426 0.020
NDC C5B C4B single 1.524 0.020
NDC H5A1 C5B single 1.092 0.020
NDC H5A2 C5B single 1.092 0.020
NDC C4B O4B single 1.426 0.020
NDC C4B C3B single 1.524 0.020
NDC H4B C4B single 1.099 0.020
NDC O4B C1B single 1.426 0.020
NDC O3B C3B single 1.432 0.020
NDC C3B C2B single 1.524 0.020
NDC H3B C3B single 1.099 0.020
NDC HOA3 O3B single 0.967 0.020
NDC O2B C2B single 1.432 0.020
NDC C2B C1B single 1.524 0.020
NDC H2B C2B single 1.099 0.020
NDC HOB2 O2B single 0.967 0.020
NDC C1B N1N single 1.465 0.020
NDC H1B C1B single 1.099 0.020
NDC N1N C2N single 1.337 0.020
NDC N1N C6N double 1.337 0.020
NDC C2N C3N double 1.390 0.020
NDC H2N C2N single 1.083 0.020
NDC C7N C3N single 1.500 0.020
NDC C3N C4N single 1.487 0.020
NDC O7N C7N double 1.220 0.020
NDC N7N C7N single 1.332 0.020
NDC H7N1 N7N single 1.010 0.020
NDC H7N2 N7N single 1.010 0.020
NDC C5N C4N double 1.390 0.020
NDC C4N CC6 single 1.480 0.020
NDC C6N C5N single 1.390 0.020
NDC H5N C5N single 1.083 0.020
NDC H6N C6N single 1.083 0.020
NDC CC1 OC1 double 1.220 0.020
NDC CC1 CC2 single 1.510 0.020
NDC CC6 CC1 single 1.500 0.020
NDC CC2 CC3 single 1.524 0.020
NDC HC21 CC2 single 1.092 0.020
NDC HC22 CC2 single 1.092 0.020
NDC CC3 CC4 single 1.524 0.020
NDC HC31 CC3 single 1.092 0.020
NDC HC32 CC3 single 1.092 0.020
NDC CC4 CC5 single 1.524 0.020
NDC HC41 CC4 single 1.092 0.020
NDC HC42 CC4 single 1.092 0.020
NDC CC5 CC6 single 1.524 0.020
NDC HC51 CC5 single 1.092 0.020
NDC HC52 CC5 single 1.092 0.020
NDC HC6 CC6 single 1.099 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
NDC OC1 CC1 CC6 120.500 3.000
NDC OC1 CC1 CC2 120.500 3.000
NDC CC6 CC1 CC2 120.000 3.000
NDC CC1 CC6 HC6 108.810 3.000
NDC CC1 CC6 CC5 109.470 3.000
NDC CC1 CC6 C4N 109.500 3.000
NDC HC6 CC6 CC5 108.340 3.000
NDC HC6 CC6 C4N 109.470 3.000
NDC CC5 CC6 C4N 109.470 3.000
NDC CC6 CC5 HC51 109.470 3.000
NDC CC6 CC5 HC52 109.470 3.000
NDC CC6 CC5 CC4 111.000 3.000
NDC HC51 CC5 HC52 107.900 3.000
NDC HC51 CC5 CC4 109.470 3.000
NDC HC52 CC5 CC4 109.470 3.000
NDC CC5 CC4 HC41 109.470 3.000
NDC CC5 CC4 HC42 109.470 3.000
NDC CC5 CC4 CC3 111.000 3.000
NDC HC41 CC4 HC42 107.900 3.000
NDC HC41 CC4 CC3 109.470 3.000
NDC HC42 CC4 CC3 109.470 3.000
NDC CC4 CC3 HC31 109.470 3.000
NDC CC4 CC3 HC32 109.470 3.000
NDC CC4 CC3 CC2 111.000 3.000
NDC HC31 CC3 HC32 107.900 3.000
NDC HC31 CC3 CC2 109.470 3.000
NDC HC32 CC3 CC2 109.470 3.000
NDC CC3 CC2 HC22 109.470 3.000
NDC CC3 CC2 HC21 109.470 3.000
NDC CC3 CC2 CC1 109.470 3.000
NDC HC22 CC2 HC21 107.900 3.000
NDC HC22 CC2 CC1 109.470 3.000
NDC HC21 CC2 CC1 109.470 3.000
NDC CC6 C4N C3N 120.000 3.000
NDC CC6 C4N C5N 120.000 3.000
NDC C3N C4N C5N 120.000 3.000
NDC C4N C3N C7N 120.000 3.000
NDC C4N C3N C2N 120.000 3.000
NDC C7N C3N C2N 120.000 3.000
NDC C3N C7N N7N 120.000 3.000
NDC C3N C7N O7N 120.500 3.000
NDC N7N C7N O7N 123.000 3.000
NDC C7N N7N H7N2 120.000 3.000
NDC C7N N7N H7N1 120.000 3.000
NDC H7N2 N7N H7N1 120.000 3.000
NDC C3N C2N H2N 120.000 3.000
NDC C3N C2N N1N 120.000 3.000
NDC H2N C2N N1N 120.000 3.000
NDC C4N C5N H5N 120.000 3.000
NDC C4N C5N C6N 120.000 3.000
NDC H5N C5N C6N 120.000 3.000
NDC C5N C6N H6N 120.000 3.000
NDC C5N C6N N1N 120.000 3.000
NDC H6N C6N N1N 120.000 3.000
NDC C6N N1N C1B 120.000 3.000
NDC C6N N1N C2N 120.000 3.000
NDC C1B N1N C2N 120.000 3.000
NDC N1N C1B H1B 109.470 3.000
NDC N1N C1B O4B 109.470 3.000
NDC N1N C1B C2B 109.470 3.000
NDC H1B C1B O4B 109.470 3.000
NDC H1B C1B C2B 108.340 3.000
NDC O4B C1B C2B 109.470 3.000
NDC C1B O4B C4B 111.800 3.000
NDC C1B C2B H2B 108.340 3.000
NDC C1B C2B O2B 109.470 3.000
NDC C1B C2B C3B 111.000 3.000
NDC H2B C2B O2B 109.470 3.000
NDC H2B C2B C3B 108.340 3.000
NDC O2B C2B C3B 109.470 3.000
NDC C2B O2B HOB2 109.470 3.000
NDC C2B C3B H3B 108.340 3.000
NDC C2B C3B O3B 109.470 3.000
NDC C2B C3B C4B 111.000 3.000
NDC H3B C3B O3B 109.470 3.000
NDC H3B C3B C4B 108.340 3.000
NDC O3B C3B C4B 109.470 3.000
NDC C3B O3B HOA3 109.470 3.000
NDC C3B C4B H4B 108.340 3.000
NDC C3B C4B C5B 111.000 3.000
NDC C3B C4B O4B 109.470 3.000
NDC H4B C4B C5B 108.340 3.000
NDC H4B C4B O4B 109.470 3.000
NDC C5B C4B O4B 109.470 3.000
NDC C4B C5B H5A1 109.470 3.000
NDC C4B C5B H5A2 109.470 3.000
NDC C4B C5B O5B 109.470 3.000
NDC H5A1 C5B H5A2 107.900 3.000
NDC H5A1 C5B O5B 109.470 3.000
NDC H5A2 C5B O5B 109.470 3.000
NDC C5B O5B PN 120.500 3.000
NDC O5B PN O1N 108.200 3.000
NDC O5B PN O2N 108.200 3.000
NDC O5B PN OPP 102.600 3.000
NDC O1N PN O2N 119.900 3.000
NDC O1N PN OPP 108.200 3.000
NDC O2N PN OPP 108.200 3.000
NDC PN OPP PA 120.500 3.000
NDC OPP PA O1A 108.200 3.000
NDC OPP PA O2A 108.200 3.000
NDC OPP PA "O5'" 102.600 3.000
NDC O1A PA O2A 119.900 3.000
NDC O1A PA "O5'" 108.200 3.000
NDC O2A PA "O5'" 108.200 3.000
NDC PA "O5'" "C5'" 120.500 3.000
NDC "O5'" "C5'" "H5'1" 109.470 3.000
NDC "O5'" "C5'" "H5'2" 109.470 3.000
NDC "O5'" "C5'" "C4'" 109.470 3.000
NDC "H5'1" "C5'" "H5'2" 107.900 3.000
NDC "H5'1" "C5'" "C4'" 109.470 3.000
NDC "H5'2" "C5'" "C4'" 109.470 3.000
NDC "C5'" "C4'" "H4'" 108.340 3.000
NDC "C5'" "C4'" "C3'" 111.000 3.000
NDC "C5'" "C4'" "O4'" 109.470 3.000
NDC "H4'" "C4'" "C3'" 108.340 3.000
NDC "H4'" "C4'" "O4'" 109.470 3.000
NDC "C3'" "C4'" "O4'" 109.470 3.000
NDC "C4'" "C3'" "H3'" 108.340 3.000
NDC "C4'" "C3'" "O3'" 109.470 3.000
NDC "C4'" "C3'" "C2'" 111.000 3.000
NDC "H3'" "C3'" "O3'" 109.470 3.000
NDC "H3'" "C3'" "C2'" 108.340 3.000
NDC "O3'" "C3'" "C2'" 109.470 3.000
NDC "C3'" "O3'" "HO'3" 109.470 3.000
NDC "C3'" "C2'" "H2'" 108.340 3.000
NDC "C3'" "C2'" "O2'" 109.470 3.000
NDC "C3'" "C2'" "C1'" 111.000 3.000
NDC "H2'" "C2'" "O2'" 109.470 3.000
NDC "H2'" "C2'" "C1'" 108.340 3.000
NDC "O2'" "C2'" "C1'" 109.470 3.000
NDC "C2'" "O2'" "HO'2" 109.470 3.000
NDC "C2'" "C1'" "H1'" 108.340 3.000
NDC "C2'" "C1'" "O4'" 109.470 3.000
NDC "C2'" "C1'" N9A 109.470 3.000
NDC "H1'" "C1'" "O4'" 109.470 3.000
NDC "H1'" "C1'" N9A 109.470 3.000
NDC "O4'" "C1'" N9A 109.470 3.000
NDC "C1'" "O4'" "C4'" 111.800 3.000
NDC "C1'" N9A C4A 126.000 3.000
NDC "C1'" N9A C8A 126.000 3.000
NDC C4A N9A C8A 108.000 3.000
NDC N9A C4A C5A 108.000 3.000
NDC N9A C4A N3A 132.000 3.000
NDC C5A C4A N3A 120.000 3.000
NDC C4A C5A N7A 108.000 3.000
NDC C4A C5A C6A 120.000 3.000
NDC N7A C5A C6A 132.000 3.000
NDC C5A N7A C8A 108.000 3.000
NDC N7A C8A H8A 126.000 3.000
NDC N7A C8A N9A 108.000 3.000
NDC H8A C8A N9A 126.000 3.000
NDC C4A N3A C2A 120.000 3.000
NDC N3A C2A H2A 120.000 3.000
NDC N3A C2A N1A 120.000 3.000
NDC H2A C2A N1A 120.000 3.000
NDC C2A N1A C6A 120.000 3.000
NDC N1A C6A N6A 120.000 3.000
NDC N1A C6A C5A 120.000 3.000
NDC N6A C6A C5A 120.000 3.000
NDC C6A N6A H6A2 120.000 3.000
NDC C6A N6A H6A1 120.000 3.000
NDC H6A2 N6A H6A1 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
NDC var_1 OC1 CC1 CC2 CC3 0.000 20.000 3
NDC var_2 OC1 CC1 CC6 C4N 0.000 20.000 3
NDC var_3 CC1 CC6 CC5 CC4 0.000 20.000 3
NDC var_4 CC6 CC5 CC4 CC3 0.000 20.000 3
NDC var_5 CC5 CC4 CC3 CC2 0.000 20.000 3
NDC var_6 CC4 CC3 CC2 CC1 0.000 20.000 3
NDC var_7 CC1 CC6 C4N C5N 0.000 20.000 1
NDC CONST_1 CC6 C4N C3N C2N 0.000 0.000 0
NDC var_8 C4N C3N C7N O7N 0.000 20.000 1
NDC CONST_2 C3N C7N N7N H7N1 0.000 0.000 0
NDC CONST_3 C4N C3N C2N N1N 0.000 0.000 0
NDC CONST_4 CC6 C4N C5N C6N 0.000 0.000 0
NDC CONST_5 C4N C5N C6N N1N 0.000 0.000 0
NDC CONST_6 C5N C6N N1N C1B 0.000 0.000 0
NDC CONST_7 C6N N1N C2N C3N 0.000 0.000 0
NDC var_9 C6N N1N C1B C2B 0.000 20.000 1
NDC var_10 N1N C1B O4B C4B 0.000 20.000 1
NDC var_11 N1N C1B C2B C3B 0.000 20.000 3
NDC var_12 C1B C2B O2B HOB2 0.000 20.000 1
NDC var_13 C1B C2B C3B C4B 0.000 20.000 3
NDC var_14 C2B C3B O3B HOA3 0.000 20.000 1
NDC var_15 C2B C3B C4B C5B 0.000 20.000 3
NDC var_16 C3B C4B O4B C1B 0.000 20.000 1
NDC var_17 C3B C4B C5B O5B 0.000 20.000 3
NDC var_18 C4B C5B O5B PN 0.000 20.000 1
NDC var_19 C5B O5B PN OPP 0.000 20.000 1
NDC var_20 O5B PN OPP PA 0.000 20.000 1
NDC var_21 PN OPP PA "O5'" 0.000 20.000 1
NDC var_22 OPP PA "O5'" "C5'" 0.000 20.000 1
NDC var_23 PA "O5'" "C5'" "C4'" 0.000 20.000 1
NDC var_24 "O5'" "C5'" "C4'" "C3'" 0.000 20.000 3
NDC var_25 "C5'" "C4'" "O4'" "C1'" 0.000 20.000 1
NDC var_26 "C5'" "C4'" "C3'" "C2'" 0.000 20.000 3
NDC var_27 "C4'" "C3'" "O3'" "HO'3" 0.000 20.000 1
NDC var_28 "C4'" "C3'" "C2'" "C1'" 0.000 20.000 3
NDC var_29 "C3'" "C2'" "O2'" "HO'2" 0.000 20.000 1
NDC var_30 "C3'" "C2'" "C1'" N9A 0.000 20.000 3
NDC var_31 "C2'" "C1'" "O4'" "C4'" 0.000 20.000 1
NDC var_32 "C2'" "C1'" N9A C4A 0.000 20.000 1
NDC CONST_8 "C1'" N9A C8A N7A 0.000 0.000 0
NDC CONST_9 "C1'" N9A C4A N3A 0.000 0.000 0
NDC CONST_10 N9A C4A C5A N7A 0.000 0.000 0
NDC CONST_11 C4A C5A C6A N1A 0.000 0.000 0
NDC CONST_12 C4A C5A N7A C8A 0.000 0.000 0
NDC CONST_13 C5A N7A C8A N9A 0.000 0.000 0
NDC CONST_14 N9A C4A N3A C2A 0.000 0.000 0
NDC CONST_15 C4A N3A C2A N1A 0.000 0.000 0
NDC CONST_16 N3A C2A N1A C6A 0.000 0.000 0
NDC CONST_17 C2A N1A C6A N6A 0.000 0.000 0
NDC CONST_18 N1A C6A N6A H6A1 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
NDC chir_01 "C4'" "C5'" "O4'" "C3'" positiv
NDC chir_02 "C3'" "C4'" "O3'" "C2'" positiv
NDC chir_03 "C2'" "C3'" "O2'" "C1'" positiv
NDC chir_04 "C1'" "O4'" "C2'" N9A positiv
NDC chir_05 C4B C5B O4B C3B positiv
NDC chir_06 C3B C4B O3B C2B positiv
NDC chir_07 C2B C3B O2B C1B positiv
NDC chir_08 C1B O4B C2B N1N positiv
NDC chir_09 CC6 C4N CC1 CC5 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
NDC plan-1 N9A 0.020
NDC plan-1 "C1'" 0.020
NDC plan-1 C8A 0.020
NDC plan-1 C4A 0.020
NDC plan-1 N7A 0.020
NDC plan-1 H8A 0.020
NDC plan-1 C5A 0.020
NDC plan-1 C6A 0.020
NDC plan-1 N1A 0.020
NDC plan-1 C2A 0.020
NDC plan-1 N3A 0.020
NDC plan-1 N6A 0.020
NDC plan-1 H2A 0.020
NDC plan-1 H6A2 0.020
NDC plan-1 H6A1 0.020
NDC plan-2 N6A 0.020
NDC plan-2 C6A 0.020
NDC plan-2 H6A1 0.020
NDC plan-2 H6A2 0.020
NDC plan-3 N1N 0.020
NDC plan-3 C1B 0.020
NDC plan-3 C2N 0.020
NDC plan-3 C6N 0.020
NDC plan-3 C3N 0.020
NDC plan-3 C4N 0.020
NDC plan-3 C5N 0.020
NDC plan-3 H2N 0.020
NDC plan-3 C7N 0.020
NDC plan-3 CC6 0.020
NDC plan-3 H5N 0.020
NDC plan-3 H6N 0.020
NDC plan-4 C7N 0.020
NDC plan-4 C3N 0.020
NDC plan-4 O7N 0.020
NDC plan-4 N7N 0.020
NDC plan-4 H7N2 0.020
NDC plan-4 H7N1 0.020
NDC plan-5 N7N 0.020
NDC plan-5 C7N 0.020
NDC plan-5 H7N1 0.020
NDC plan-5 H7N2 0.020
NDC plan-6 CC1 0.020
NDC plan-6 OC1 0.020
NDC plan-6 CC2 0.020
NDC plan-6 CC6 0.020
# ------------------------------------------------------
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