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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
DND DND 'NICOTINIC ACID ADENINE DINUCLEOTIDE ' non-polymer 68 44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DND
#
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
DND O14 O OP -0.500 0.000 0.000 0.000
DND PA P P 0.000 0.000 0.000 0.000
DND O13 O OP -0.500 0.000 0.000 0.000
DND O5B O O2 0.000 0.000 0.000 0.000
DND C5B C CH2 0.000 0.000 0.000 0.000
DND H5A1 H H 0.000 0.000 0.000 0.000
DND H5A2 H H 0.000 0.000 0.000 0.000
DND C4B C CH1 0.000 0.000 0.000 0.000
DND HB4 H H 0.000 0.000 0.000 0.000
DND C3B C CH1 0.000 0.000 0.000 0.000
DND H3AC H H 0.000 0.000 0.000 0.000
DND O3B O OH1 0.000 0.000 0.000 0.000
DND HB3 H H 0.000 0.000 0.000 0.000
DND C2B C CH1 0.000 0.000 0.000 0.000
DND HB2 H H 0.000 0.000 0.000 0.000
DND O2B O OH1 0.000 0.000 0.000 0.000
DND HBO H H 0.000 0.000 0.000 0.000
DND C1B C CH1 0.000 0.000 0.000 0.000
DND HB1 H H 0.000 0.000 0.000 0.000
DND N9A N NR5 0.000 0.000 0.000 0.000
DND C8A C CR15 0.000 0.000 0.000 0.000
DND H8AC H H 0.000 0.000 0.000 0.000
DND N7A N NRD5 0.000 0.000 0.000 0.000
DND C5A C CR56 0.000 0.000 0.000 0.000
DND C6A C CR6 0.000 0.000 0.000 0.000
DND N6A N NH2 0.000 0.000 0.000 0.000
DND HN62 H H 0.000 0.000 0.000 0.000
DND HN61 H H 0.000 0.000 0.000 0.000
DND N1A N NRD6 0.000 0.000 0.000 0.000
DND C2A C CR16 0.000 0.000 0.000 0.000
DND H2AC H H 0.000 0.000 0.000 0.000
DND N3A N NRD6 0.000 0.000 0.000 0.000
DND C4A C CR56 0.000 0.000 0.000 0.000
DND O4B O O2 0.000 0.000 0.000 0.000
DND O3P O O2 0.000 0.000 0.000 0.000
DND PN P P 0.000 0.000 0.000 0.000
DND O11 O OP -0.500 0.000 0.000 0.000
DND O12 O OP -0.500 0.000 0.000 0.000
DND O5D O O2 0.000 0.000 0.000 0.000
DND C5D C CH2 0.000 0.000 0.000 0.000
DND H5N1 H H 0.000 0.000 0.000 0.000
DND H5N2 H H 0.000 0.000 0.000 0.000
DND C4D C CH1 0.000 0.000 0.000 0.000
DND H4N1 H H 0.000 0.000 0.000 0.000
DND C3D C CH1 0.000 0.000 0.000 0.000
DND H3NC H H 0.000 0.000 0.000 0.000
DND O3D O OH1 0.000 0.000 0.000 0.000
DND H3NO H H 0.000 0.000 0.000 0.000
DND C2D C CH1 0.000 0.000 0.000 0.000
DND H2B H H 0.000 0.000 0.000 0.000
DND O2D O OH1 0.000 0.000 0.000 0.000
DND "H2'O" H H 0.000 0.000 0.000 0.000
DND C1D C CH1 0.000 0.000 0.000 0.000
DND H1NC H H 0.000 0.000 0.000 0.000
DND O4D O O2 0.000 0.000 0.000 0.000
DND N1N N NR6 1.000 0.000 0.000 0.000
DND C2N C CR16 0.000 0.000 0.000 0.000
DND H2NC H H 0.000 0.000 0.000 0.000
DND C3N C CR6 0.000 0.000 0.000 0.000
DND C7N C C 0.000 0.000 0.000 0.000
DND O8N O OC -0.500 0.000 0.000 0.000
DND O7N O OC -0.500 0.000 0.000 0.000
DND C4N C CR16 0.000 0.000 0.000 0.000
DND H4NC H H 0.000 0.000 0.000 0.000
DND C5N C CR16 0.000 0.000 0.000 0.000
DND H5NC H H 0.000 0.000 0.000 0.000
DND C6N C CR16 0.000 0.000 0.000 0.000
DND H6NC 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
DND O14 n/a PA START
DND PA O14 O3P .
DND O13 PA . .
DND O5B PA C5B .
DND C5B O5B C4B .
DND H5A1 C5B . .
DND H5A2 C5B . .
DND C4B C5B C3B .
DND HB4 C4B . .
DND C3B C4B C2B .
DND H3AC C3B . .
DND O3B C3B HB3 .
DND HB3 O3B . .
DND C2B C3B C1B .
DND HB2 C2B . .
DND O2B C2B HBO .
DND HBO O2B . .
DND C1B C2B O4B .
DND HB1 C1B . .
DND N9A C1B C8A .
DND C8A N9A N7A .
DND H8AC C8A . .
DND N7A C8A C5A .
DND C5A N7A C4A .
DND C6A C5A N1A .
DND N6A C6A HN61 .
DND HN62 N6A . .
DND HN61 N6A . .
DND N1A C6A C2A .
DND C2A N1A N3A .
DND H2AC C2A . .
DND N3A C2A . .
DND C4A C5A . .
DND O4B C1B . .
DND O3P PA PN .
DND PN O3P O5D .
DND O11 PN . .
DND O12 PN . .
DND O5D PN C5D .
DND C5D O5D C4D .
DND H5N1 C5D . .
DND H5N2 C5D . .
DND C4D C5D C3D .
DND H4N1 C4D . .
DND C3D C4D C2D .
DND H3NC C3D . .
DND O3D C3D H3NO .
DND H3NO O3D . .
DND C2D C3D C1D .
DND H2B C2D . .
DND O2D C2D "H2'O" .
DND "H2'O" O2D . .
DND C1D C2D N1N .
DND H1NC C1D . .
DND O4D C1D . .
DND N1N C1D C2N .
DND C2N N1N C3N .
DND H2NC C2N . .
DND C3N C2N C4N .
DND C7N C3N O7N .
DND O8N C7N . .
DND O7N C7N . .
DND C4N C3N C5N .
DND H4NC C4N . .
DND C5N C4N C6N .
DND H5NC C5N . .
DND C6N C5N H6NC .
DND H6NC C6N . END
DND C4D O4D . ADD
DND N1N C6N . ADD
DND C4B O4B . ADD
DND N9A C4A . ADD
DND C4A N3A . 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
DND O11 PN deloc 1.510 0.020
DND O12 PN deloc 1.510 0.020
DND PN O3P single 1.610 0.020
DND O5D PN single 1.610 0.020
DND O3P PA single 1.610 0.020
DND C5D O5D single 1.426 0.020
DND C4D C5D single 1.524 0.020
DND H5N1 C5D single 1.092 0.020
DND H5N2 C5D single 1.092 0.020
DND C4D O4D single 1.426 0.020
DND C3D C4D single 1.524 0.020
DND H4N1 C4D single 1.099 0.020
DND O4D C1D single 1.426 0.020
DND O3D C3D single 1.432 0.020
DND C2D C3D single 1.524 0.020
DND H3NC C3D single 1.099 0.020
DND H3NO O3D single 0.967 0.020
DND O2D C2D single 1.432 0.020
DND C1D C2D single 1.524 0.020
DND H2B C2D single 1.099 0.020
DND "H2'O" O2D single 0.967 0.020
DND N1N C1D single 1.465 0.020
DND H1NC C1D single 1.099 0.020
DND N1N C6N double 1.337 0.020
DND C2N N1N single 1.337 0.020
DND C6N C5N single 1.390 0.020
DND H6NC C6N single 1.083 0.020
DND C5N C4N double 1.390 0.020
DND H5NC C5N single 1.083 0.020
DND C4N C3N single 1.390 0.020
DND H4NC C4N single 1.083 0.020
DND C3N C2N double 1.390 0.020
DND C7N C3N single 1.500 0.020
DND H2NC C2N single 1.083 0.020
DND O7N C7N deloc 1.250 0.020
DND O8N C7N deloc 1.250 0.020
DND O13 PA deloc 1.510 0.020
DND PA O14 deloc 1.510 0.020
DND O5B PA single 1.610 0.020
DND C5B O5B single 1.426 0.020
DND C4B C5B single 1.524 0.020
DND H5A1 C5B single 1.092 0.020
DND H5A2 C5B single 1.092 0.020
DND C4B O4B single 1.426 0.020
DND C3B C4B single 1.524 0.020
DND HB4 C4B single 1.099 0.020
DND O4B C1B single 1.426 0.020
DND O3B C3B single 1.432 0.020
DND C2B C3B single 1.524 0.020
DND H3AC C3B single 1.099 0.020
DND HB3 O3B single 0.967 0.020
DND O2B C2B single 1.432 0.020
DND C1B C2B single 1.524 0.020
DND HB2 C2B single 1.099 0.020
DND HBO O2B single 0.967 0.020
DND N9A C1B single 1.485 0.020
DND HB1 C1B single 1.099 0.020
DND N9A C4A single 1.337 0.020
DND C8A N9A single 1.337 0.020
DND C4A N3A single 1.355 0.020
DND C4A C5A double 1.490 0.020
DND N3A C2A double 1.337 0.020
DND C2A N1A single 1.337 0.020
DND H2AC C2A single 1.083 0.020
DND N1A C6A double 1.350 0.020
DND C6A C5A single 1.490 0.020
DND N6A C6A single 1.355 0.020
DND C5A N7A single 1.350 0.020
DND N7A C8A double 1.350 0.020
DND H8AC C8A single 1.083 0.020
DND HN61 N6A single 1.010 0.020
DND HN62 N6A 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
DND O14 PA O13 119.900 3.000
DND O14 PA O5B 108.200 3.000
DND O14 PA O3P 108.200 3.000
DND O13 PA O5B 108.200 3.000
DND O13 PA O3P 108.200 3.000
DND O5B PA O3P 102.600 3.000
DND PA O5B C5B 120.500 3.000
DND O5B C5B H5A1 109.470 3.000
DND O5B C5B H5A2 109.470 3.000
DND O5B C5B C4B 109.470 3.000
DND H5A1 C5B H5A2 107.900 3.000
DND H5A1 C5B C4B 109.470 3.000
DND H5A2 C5B C4B 109.470 3.000
DND C5B C4B HB4 108.340 3.000
DND C5B C4B C3B 111.000 3.000
DND C5B C4B O4B 109.470 3.000
DND HB4 C4B C3B 108.340 3.000
DND HB4 C4B O4B 109.470 3.000
DND C3B C4B O4B 109.470 3.000
DND C4B C3B H3AC 108.340 3.000
DND C4B C3B O3B 109.470 3.000
DND C4B C3B C2B 111.000 3.000
DND H3AC C3B O3B 109.470 3.000
DND H3AC C3B C2B 108.340 3.000
DND O3B C3B C2B 109.470 3.000
DND C3B O3B HB3 109.470 3.000
DND C3B C2B HB2 108.340 3.000
DND C3B C2B O2B 109.470 3.000
DND C3B C2B C1B 111.000 3.000
DND HB2 C2B O2B 109.470 3.000
DND HB2 C2B C1B 108.340 3.000
DND O2B C2B C1B 109.470 3.000
DND C2B O2B HBO 109.470 3.000
DND C2B C1B HB1 108.340 3.000
DND C2B C1B N9A 109.470 3.000
DND C2B C1B O4B 109.470 3.000
DND HB1 C1B N9A 109.470 3.000
DND HB1 C1B O4B 109.470 3.000
DND N9A C1B O4B 109.470 3.000
DND C1B N9A C8A 126.000 3.000
DND C1B N9A C4A 126.000 3.000
DND C8A N9A C4A 108.000 3.000
DND N9A C8A H8AC 126.000 3.000
DND N9A C8A N7A 108.000 3.000
DND H8AC C8A N7A 126.000 3.000
DND C8A N7A C5A 108.000 3.000
DND N7A C5A C6A 132.000 3.000
DND N7A C5A C4A 108.000 3.000
DND C6A C5A C4A 120.000 3.000
DND C5A C6A N6A 120.000 3.000
DND C5A C6A N1A 120.000 3.000
DND N6A C6A N1A 120.000 3.000
DND C6A N6A HN62 120.000 3.000
DND C6A N6A HN61 120.000 3.000
DND HN62 N6A HN61 120.000 3.000
DND C6A N1A C2A 120.000 3.000
DND N1A C2A H2AC 120.000 3.000
DND N1A C2A N3A 120.000 3.000
DND H2AC C2A N3A 120.000 3.000
DND C2A N3A C4A 120.000 3.000
DND C5A C4A N9A 108.000 3.000
DND C5A C4A N3A 120.000 3.000
DND N9A C4A N3A 132.000 3.000
DND C1B O4B C4B 111.800 3.000
DND PA O3P PN 120.500 3.000
DND O3P PN O11 108.200 3.000
DND O3P PN O12 108.200 3.000
DND O3P PN O5D 102.600 3.000
DND O11 PN O12 119.900 3.000
DND O11 PN O5D 108.200 3.000
DND O12 PN O5D 108.200 3.000
DND PN O5D C5D 120.500 3.000
DND O5D C5D H5N1 109.470 3.000
DND O5D C5D H5N2 109.470 3.000
DND O5D C5D C4D 109.470 3.000
DND H5N1 C5D H5N2 107.900 3.000
DND H5N1 C5D C4D 109.470 3.000
DND H5N2 C5D C4D 109.470 3.000
DND C5D C4D H4N1 108.340 3.000
DND C5D C4D C3D 111.000 3.000
DND C5D C4D O4D 109.470 3.000
DND H4N1 C4D C3D 108.340 3.000
DND H4N1 C4D O4D 109.470 3.000
DND C3D C4D O4D 109.470 3.000
DND C4D C3D H3NC 108.340 3.000
DND C4D C3D O3D 109.470 3.000
DND C4D C3D C2D 111.000 3.000
DND H3NC C3D O3D 109.470 3.000
DND H3NC C3D C2D 108.340 3.000
DND O3D C3D C2D 109.470 3.000
DND C3D O3D H3NO 109.470 3.000
DND C3D C2D H2B 108.340 3.000
DND C3D C2D O2D 109.470 3.000
DND C3D C2D C1D 111.000 3.000
DND H2B C2D O2D 109.470 3.000
DND H2B C2D C1D 108.340 3.000
DND O2D C2D C1D 109.470 3.000
DND C2D O2D "H2'O" 109.470 3.000
DND C2D C1D H1NC 108.340 3.000
DND C2D C1D O4D 109.470 3.000
DND C2D C1D N1N 109.470 3.000
DND H1NC C1D O4D 109.470 3.000
DND H1NC C1D N1N 109.470 3.000
DND O4D C1D N1N 109.470 3.000
DND C1D O4D C4D 111.800 3.000
DND C1D N1N C2N 120.000 3.000
DND C1D N1N C6N 120.000 3.000
DND C2N N1N C6N 120.000 3.000
DND N1N C2N H2NC 120.000 3.000
DND N1N C2N C3N 120.000 3.000
DND H2NC C2N C3N 120.000 3.000
DND C2N C3N C7N 120.000 3.000
DND C2N C3N C4N 120.000 3.000
DND C7N C3N C4N 120.000 3.000
DND C3N C7N O8N 120.000 3.000
DND C3N C7N O7N 120.000 3.000
DND O8N C7N O7N 123.000 3.000
DND C3N C4N H4NC 120.000 3.000
DND C3N C4N C5N 120.000 3.000
DND H4NC C4N C5N 120.000 3.000
DND C4N C5N H5NC 120.000 3.000
DND C4N C5N C6N 120.000 3.000
DND H5NC C5N C6N 120.000 3.000
DND C5N C6N H6NC 120.000 3.000
DND C5N C6N N1N 120.000 3.000
DND H6NC C6N N1N 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
DND var_1 O14 PA O5B C5B 0.000 20.000 1
DND var_2 PA O5B C5B C4B 0.000 20.000 1
DND var_3 O5B C5B C4B C3B 0.000 20.000 3
DND var_4 C5B C4B O4B C1B 0.000 20.000 1
DND var_5 C5B C4B C3B C2B 0.000 20.000 3
DND var_6 C4B C3B O3B HB3 0.000 20.000 1
DND var_7 C4B C3B C2B C1B 0.000 20.000 3
DND var_8 C3B C2B O2B HBO 0.000 20.000 1
DND var_9 C3B C2B C1B O4B 0.000 20.000 3
DND var_10 C2B C1B N9A C8A 0.000 20.000 1
DND CONST_1 C1B N9A C4A C5A 0.000 0.000 0
DND CONST_2 C1B N9A C8A N7A 0.000 0.000 0
DND CONST_3 N9A C8A N7A C5A 0.000 0.000 0
DND CONST_4 C8A N7A C5A C4A 0.000 0.000 0
DND CONST_5 N7A C5A C6A N1A 0.000 0.000 0
DND CONST_6 C5A C6A N6A HN61 0.000 0.000 0
DND CONST_7 C5A C6A N1A C2A 0.000 0.000 0
DND CONST_8 C6A N1A C2A N3A 0.000 0.000 0
DND CONST_9 N1A C2A N3A C4A 0.000 0.000 0
DND CONST_10 N7A C5A C4A N9A 0.000 0.000 0
DND CONST_11 C5A C4A N3A C2A 0.000 0.000 0
DND var_11 C2B C1B O4B C4B 0.000 20.000 1
DND var_12 O14 PA O3P PN 0.000 20.000 1
DND var_13 PA O3P PN O5D 0.000 20.000 1
DND var_14 O3P PN O5D C5D 0.000 20.000 1
DND var_15 PN O5D C5D C4D 0.000 20.000 1
DND var_16 O5D C5D C4D C3D 0.000 20.000 3
DND var_17 C5D C4D O4D C1D 0.000 20.000 1
DND var_18 C5D C4D C3D C2D 0.000 20.000 3
DND var_19 C4D C3D O3D H3NO 0.000 20.000 1
DND var_20 C4D C3D C2D C1D 0.000 20.000 3
DND var_21 C3D C2D O2D "H2'O" 0.000 20.000 1
DND var_22 C3D C2D C1D N1N 0.000 20.000 3
DND var_23 C2D C1D O4D C4D 0.000 20.000 1
DND var_24 C2D C1D N1N C2N 0.000 20.000 1
DND CONST_12 C1D N1N C6N C5N 0.000 0.000 0
DND CONST_13 C1D N1N C2N C3N 0.000 0.000 0
DND CONST_14 N1N C2N C3N C4N 0.000 0.000 0
DND var_25 C2N C3N C7N O7N 0.000 20.000 1
DND CONST_15 C2N C3N C4N C5N 0.000 0.000 0
DND CONST_16 C3N C4N C5N C6N 0.000 0.000 0
DND CONST_17 C4N C5N C6N N1N 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
DND chir_01 C4D C5D O4D C3D positiv
DND chir_02 C3D C4D O3D C2D positiv
DND chir_03 C2D C3D O2D C1D positiv
DND chir_04 C1D O4D C2D N1N positiv
DND chir_05 C4B C5B O4B C3B positiv
DND chir_06 C3B C4B O3B C2B positiv
DND chir_07 C2B C3B O2B C1B positiv
DND chir_08 C1B O4B C2B N9A 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
DND plan-1 N1N 0.020
DND plan-1 C1D 0.020
DND plan-1 C6N 0.020
DND plan-1 C2N 0.020
DND plan-1 C5N 0.020
DND plan-1 C4N 0.020
DND plan-1 C3N 0.020
DND plan-1 H6NC 0.020
DND plan-1 H5NC 0.020
DND plan-1 H4NC 0.020
DND plan-1 C7N 0.020
DND plan-1 H2NC 0.020
DND plan-2 C7N 0.020
DND plan-2 C3N 0.020
DND plan-2 O7N 0.020
DND plan-2 O8N 0.020
DND plan-3 N9A 0.020
DND plan-3 C1B 0.020
DND plan-3 C4A 0.020
DND plan-3 C8A 0.020
DND plan-3 N7A 0.020
DND plan-3 N3A 0.020
DND plan-3 C5A 0.020
DND plan-3 C2A 0.020
DND plan-3 N1A 0.020
DND plan-3 C6A 0.020
DND plan-3 H2AC 0.020
DND plan-3 N6A 0.020
DND plan-3 H8AC 0.020
DND plan-3 HN62 0.020
DND plan-3 HN61 0.020
DND plan-4 N6A 0.020
DND plan-4 C6A 0.020
DND plan-4 HN61 0.020
DND plan-4 HN62 0.020
# ------------------------------------------------------
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