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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
CPA CPA '2'-DEOXYCYTIDINE-2'-DEOXYADENOSINE-3' non-polymer 61 37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CPA
#
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
CPA O2C O O 0.000 0.000 0.000 0.000
CPA CC2 C CR6 0.000 0.789 0.698 -0.614
CPA N3C N NRD6 0.000 1.869 0.142 -1.160
CPA CC4 C CR6 0.000 2.744 0.879 -1.833
CPA N4C N NH2 0.000 3.857 0.293 -2.392
CPA H42C H H 0.000 4.527 0.854 -2.907
CPA H41C H H 0.000 4.016 -0.703 -2.295
CPA CC5 C CR16 0.000 2.530 2.265 -1.966
CPA H5C H H 0.000 3.239 2.882 -2.505
CPA CC6 C CR16 0.000 1.426 2.815 -1.409
CPA H6C H H 0.000 1.235 3.877 -1.505
CPA N1C N NR6 0.000 0.556 2.018 -0.728
CPA C1X C CH1 0.000 -0.641 2.601 -0.116
CPA H1D H H 0.000 -0.663 3.685 -0.298
CPA O4D O O2 0.000 -0.643 2.342 1.298
CPA C2X C CH2 0.000 -1.905 1.945 -0.706
CPA H21C H H 0.000 -1.660 1.149 -1.413
CPA H22C H H 0.000 -2.555 2.675 -1.193
CPA C3X C CH1 0.000 -2.628 1.343 0.521
CPA H3D H H 0.000 -2.394 0.275 0.629
CPA C4X C CH1 0.000 -2.023 2.161 1.689
CPA H4D H H 0.000 -2.528 3.133 1.782
CPA C5X C CH2 0.000 -2.116 1.380 3.001
CPA H51C H H 0.000 -1.568 0.441 2.905
CPA H52C H H 0.000 -3.164 1.168 3.223
CPA O5D O OH1 0.000 -1.552 2.157 4.059
CPA HO5C H H 0.000 -1.611 1.662 4.888
CPA O3D O O2 0.000 -4.040 1.549 0.432
CPA P P P 0.000 -4.726 0.093 0.470
CPA O1P O OP -0.500 -4.372 -0.586 1.740
CPA O2P O OP -0.500 -4.238 -0.713 -0.675
CPA O5B O O2 0.000 -6.325 0.250 0.373
CPA C5B C CH2 0.000 -6.873 -1.068 0.412
CPA H51A H H 0.000 -6.586 -1.552 1.348
CPA H52A H H 0.000 -6.487 -1.647 -0.429
CPA C4B C CH1 0.000 -8.398 -0.989 0.323
CPA H4B H H 0.000 -8.804 -0.399 1.156
CPA C3B C CH1 0.000 -9.017 -2.410 0.308
CPA H3B H H 0.000 -8.391 -3.104 -0.271
CPA O3B O OH1 0.000 -9.223 -2.897 1.635
CPA HO3A H H 0.000 -9.691 -3.742 1.599
CPA C2B C CH2 0.000 -10.372 -2.163 -0.406
CPA H21A H H 0.000 -11.193 -2.049 0.304
CPA H22A H H 0.000 -10.612 -2.960 -1.113
CPA C1B C CH1 0.000 -10.163 -0.843 -1.169
CPA H1B H H 0.000 -10.855 -0.078 -0.789
CPA O4B O O2 0.000 -8.805 -0.428 -0.942
CPA N9A N NR5 0.000 -10.388 -1.049 -2.600
CPA C4A C CR56 0.000 -11.583 -0.913 -3.262
CPA C5A C CR56 0.000 -11.314 -1.207 -4.610
CPA N7A N NRD5 0.000 -9.997 -1.511 -4.698
CPA C8A C CR15 0.000 -9.452 -1.419 -3.519
CPA H8A H H 0.000 -8.408 -1.609 -3.300
CPA N3A N NRD6 0.000 -12.818 -0.572 -2.909
CPA C2A C CR16 0.000 -13.781 -0.521 -3.805
CPA H2A H H 0.000 -14.777 -0.244 -3.483
CPA N1A N NRD6 0.000 -13.579 -0.795 -5.080
CPA C6A C CR6 0.000 -12.376 -1.139 -5.528
CPA N6A N NH2 0.000 -12.174 -1.424 -6.867
CPA H62A H H 0.000 -11.253 -1.686 -7.206
CPA H61A H H 0.000 -12.944 -1.374 -7.528
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
CPA O2C n/a CC2 START
CPA CC2 O2C N3C .
CPA N3C CC2 CC4 .
CPA CC4 N3C CC5 .
CPA N4C CC4 H41C .
CPA H42C N4C . .
CPA H41C N4C . .
CPA CC5 CC4 CC6 .
CPA H5C CC5 . .
CPA CC6 CC5 N1C .
CPA H6C CC6 . .
CPA N1C CC6 C1X .
CPA C1X N1C C2X .
CPA H1D C1X . .
CPA O4D C1X . .
CPA C2X C1X C3X .
CPA H21C C2X . .
CPA H22C C2X . .
CPA C3X C2X O3D .
CPA H3D C3X . .
CPA C4X C3X C5X .
CPA H4D C4X . .
CPA C5X C4X O5D .
CPA H51C C5X . .
CPA H52C C5X . .
CPA O5D C5X HO5C .
CPA HO5C O5D . .
CPA O3D C3X P .
CPA P O3D O5B .
CPA O1P P . .
CPA O2P P . .
CPA O5B P C5B .
CPA C5B O5B C4B .
CPA H51A C5B . .
CPA H52A C5B . .
CPA C4B C5B C3B .
CPA H4B C4B . .
CPA C3B C4B C2B .
CPA H3B C3B . .
CPA O3B C3B HO3A .
CPA HO3A O3B . .
CPA C2B C3B C1B .
CPA H21A C2B . .
CPA H22A C2B . .
CPA C1B C2B N9A .
CPA H1B C1B . .
CPA O4B C1B . .
CPA N9A C1B C4A .
CPA C4A N9A N3A .
CPA C5A C4A N7A .
CPA N7A C5A C8A .
CPA C8A N7A H8A .
CPA H8A C8A . .
CPA N3A C4A C2A .
CPA C2A N3A N1A .
CPA H2A C2A . .
CPA N1A C2A C6A .
CPA C6A N1A N6A .
CPA N6A C6A H61A .
CPA H62A N6A . .
CPA H61A N6A . END
CPA C4X O4D . ADD
CPA N1C CC2 . ADD
CPA C4B O4B . ADD
CPA N9A C8A . ADD
CPA C5A C6A . 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
CPA O1P P deloc 1.510 0.020
CPA O2P P deloc 1.510 0.020
CPA P O3D single 1.610 0.020
CPA O5B P single 1.610 0.020
CPA O5D C5X single 1.432 0.020
CPA HO5C O5D single 0.967 0.020
CPA C5X C4X single 1.524 0.020
CPA H51C C5X single 1.092 0.020
CPA H52C C5X single 1.092 0.020
CPA C4X O4D single 1.426 0.020
CPA C4X C3X single 1.524 0.020
CPA H4D C4X single 1.099 0.020
CPA O4D C1X single 1.426 0.020
CPA O3D C3X single 1.426 0.020
CPA C3X C2X single 1.524 0.020
CPA H3D C3X single 1.099 0.020
CPA C2X C1X single 1.524 0.020
CPA H21C C2X single 1.092 0.020
CPA H22C C2X single 1.092 0.020
CPA C1X N1C single 1.465 0.020
CPA H1D C1X single 1.099 0.020
CPA N1C CC2 single 1.410 0.020
CPA N1C CC6 single 1.337 0.020
CPA N3C CC2 single 1.350 0.020
CPA CC2 O2C double 1.250 0.020
CPA CC4 N3C double 1.350 0.020
CPA CC5 CC4 single 1.390 0.020
CPA N4C CC4 single 1.355 0.020
CPA CC6 CC5 double 1.390 0.020
CPA H5C CC5 single 1.083 0.020
CPA H6C CC6 single 1.083 0.020
CPA H41C N4C single 1.010 0.020
CPA H42C N4C single 1.010 0.020
CPA C5B O5B single 1.426 0.020
CPA C4B C5B single 1.524 0.020
CPA H51A C5B single 1.092 0.020
CPA H52A C5B single 1.092 0.020
CPA C4B O4B single 1.426 0.020
CPA C3B C4B single 1.524 0.020
CPA H4B C4B single 1.099 0.020
CPA O4B C1B single 1.426 0.020
CPA O3B C3B single 1.432 0.020
CPA C2B C3B single 1.524 0.020
CPA H3B C3B single 1.099 0.020
CPA HO3A O3B single 0.967 0.020
CPA C1B C2B single 1.524 0.020
CPA H21A C2B single 1.092 0.020
CPA H22A C2B single 1.092 0.020
CPA N9A C1B single 1.485 0.020
CPA H1B C1B single 1.099 0.020
CPA N9A C8A single 1.337 0.020
CPA C4A N9A single 1.337 0.020
CPA C8A N7A double 1.350 0.020
CPA H8A C8A single 1.083 0.020
CPA N7A C5A single 1.350 0.020
CPA C5A C6A single 1.490 0.020
CPA C5A C4A double 1.490 0.020
CPA N6A C6A single 1.355 0.020
CPA C6A N1A double 1.350 0.020
CPA H61A N6A single 1.010 0.020
CPA H62A N6A single 1.010 0.020
CPA N1A C2A single 1.337 0.020
CPA C2A N3A double 1.337 0.020
CPA H2A C2A single 1.083 0.020
CPA N3A C4A single 1.355 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
CPA O2C CC2 N3C 120.000 3.000
CPA O2C CC2 N1C 120.000 3.000
CPA N3C CC2 N1C 120.000 3.000
CPA CC2 N3C CC4 120.000 3.000
CPA N3C CC4 N4C 120.000 3.000
CPA N3C CC4 CC5 120.000 3.000
CPA N4C CC4 CC5 120.000 3.000
CPA CC4 N4C H42C 120.000 3.000
CPA CC4 N4C H41C 120.000 3.000
CPA H42C N4C H41C 120.000 3.000
CPA CC4 CC5 H5C 120.000 3.000
CPA CC4 CC5 CC6 120.000 3.000
CPA H5C CC5 CC6 120.000 3.000
CPA CC5 CC6 H6C 120.000 3.000
CPA CC5 CC6 N1C 120.000 3.000
CPA H6C CC6 N1C 120.000 3.000
CPA CC6 N1C C1X 120.000 3.000
CPA CC6 N1C CC2 120.000 3.000
CPA C1X N1C CC2 120.000 3.000
CPA N1C C1X H1D 109.470 3.000
CPA N1C C1X O4D 109.470 3.000
CPA N1C C1X C2X 109.470 3.000
CPA H1D C1X O4D 109.470 3.000
CPA H1D C1X C2X 108.340 3.000
CPA O4D C1X C2X 109.470 3.000
CPA C1X O4D C4X 111.800 3.000
CPA C1X C2X H21C 109.470 3.000
CPA C1X C2X H22C 109.470 3.000
CPA C1X C2X C3X 111.000 3.000
CPA H21C C2X H22C 107.900 3.000
CPA H21C C2X C3X 109.470 3.000
CPA H22C C2X C3X 109.470 3.000
CPA C2X C3X H3D 108.340 3.000
CPA C2X C3X C4X 111.000 3.000
CPA C2X C3X O3D 109.470 3.000
CPA H3D C3X C4X 108.340 3.000
CPA H3D C3X O3D 109.470 3.000
CPA C4X C3X O3D 109.470 3.000
CPA C3X C4X H4D 108.340 3.000
CPA C3X C4X C5X 111.000 3.000
CPA C3X C4X O4D 109.470 3.000
CPA H4D C4X C5X 108.340 3.000
CPA H4D C4X O4D 109.470 3.000
CPA C5X C4X O4D 109.470 3.000
CPA C4X C5X H51C 109.470 3.000
CPA C4X C5X H52C 109.470 3.000
CPA C4X C5X O5D 109.470 3.000
CPA H51C C5X H52C 107.900 3.000
CPA H51C C5X O5D 109.470 3.000
CPA H52C C5X O5D 109.470 3.000
CPA C5X O5D HO5C 109.470 3.000
CPA C3X O3D P 120.500 3.000
CPA O3D P O1P 108.200 3.000
CPA O3D P O2P 108.200 3.000
CPA O3D P O5B 102.600 3.000
CPA O1P P O2P 119.900 3.000
CPA O1P P O5B 108.200 3.000
CPA O2P P O5B 108.200 3.000
CPA P O5B C5B 120.500 3.000
CPA O5B C5B H51A 109.470 3.000
CPA O5B C5B H52A 109.470 3.000
CPA O5B C5B C4B 109.470 3.000
CPA H51A C5B H52A 107.900 3.000
CPA H51A C5B C4B 109.470 3.000
CPA H52A C5B C4B 109.470 3.000
CPA C5B C4B H4B 108.340 3.000
CPA C5B C4B C3B 111.000 3.000
CPA C5B C4B O4B 109.470 3.000
CPA H4B C4B C3B 108.340 3.000
CPA H4B C4B O4B 109.470 3.000
CPA C3B C4B O4B 109.470 3.000
CPA C4B C3B H3B 108.340 3.000
CPA C4B C3B O3B 109.470 3.000
CPA C4B C3B C2B 111.000 3.000
CPA H3B C3B O3B 109.470 3.000
CPA H3B C3B C2B 108.340 3.000
CPA O3B C3B C2B 109.470 3.000
CPA C3B O3B HO3A 109.470 3.000
CPA C3B C2B H21A 109.470 3.000
CPA C3B C2B H22A 109.470 3.000
CPA C3B C2B C1B 111.000 3.000
CPA H21A C2B H22A 107.900 3.000
CPA H21A C2B C1B 109.470 3.000
CPA H22A C2B C1B 109.470 3.000
CPA C2B C1B H1B 108.340 3.000
CPA C2B C1B O4B 109.470 3.000
CPA C2B C1B N9A 109.470 3.000
CPA H1B C1B O4B 109.470 3.000
CPA H1B C1B N9A 109.470 3.000
CPA O4B C1B N9A 109.470 3.000
CPA C1B O4B C4B 111.800 3.000
CPA C1B N9A C4A 126.000 3.000
CPA C1B N9A C8A 126.000 3.000
CPA C4A N9A C8A 108.000 3.000
CPA N9A C4A C5A 108.000 3.000
CPA N9A C4A N3A 132.000 3.000
CPA C5A C4A N3A 120.000 3.000
CPA C4A C5A N7A 108.000 3.000
CPA C4A C5A C6A 120.000 3.000
CPA N7A C5A C6A 132.000 3.000
CPA C5A N7A C8A 108.000 3.000
CPA N7A C8A H8A 126.000 3.000
CPA N7A C8A N9A 108.000 3.000
CPA H8A C8A N9A 126.000 3.000
CPA C4A N3A C2A 120.000 3.000
CPA N3A C2A H2A 120.000 3.000
CPA N3A C2A N1A 120.000 3.000
CPA H2A C2A N1A 120.000 3.000
CPA C2A N1A C6A 120.000 3.000
CPA N1A C6A N6A 120.000 3.000
CPA N1A C6A C5A 120.000 3.000
CPA N6A C6A C5A 120.000 3.000
CPA C6A N6A H62A 120.000 3.000
CPA C6A N6A H61A 120.000 3.000
CPA H62A N6A H61A 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
CPA CONST_1 O2C CC2 N3C CC4 180.000 0.000 0
CPA CONST_2 CC2 N3C CC4 CC5 0.000 0.000 0
CPA CONST_3 N3C CC4 N4C H41C -0.016 0.000 0
CPA CONST_4 N3C CC4 CC5 CC6 0.000 0.000 0
CPA CONST_5 CC4 CC5 CC6 N1C 0.000 0.000 0
CPA CONST_6 CC5 CC6 N1C C1X 180.000 0.000 0
CPA CONST_7 CC6 N1C CC2 O2C 180.000 0.000 0
CPA var_1 CC6 N1C C1X C2X 120.292 20.000 1
CPA var_2 N1C C1X O4D C4X -150.000 20.000 1
CPA var_3 N1C C1X C2X C3X 120.000 20.000 3
CPA var_4 C1X C2X C3X O3D 150.000 20.000 3
CPA var_5 C2X C3X C4X C5X -150.000 20.000 3
CPA var_6 C3X C4X O4D C1X 30.000 20.000 1
CPA var_7 C3X C4X C5X O5D 179.998 20.000 3
CPA var_8 C4X C5X O5D HO5C -179.957 20.000 1
CPA var_9 C2X C3X O3D P 121.460 20.000 1
CPA var_10 C3X O3D P O5B -179.969 20.000 1
CPA var_11 O3D P O5B C5B -179.962 20.000 1
CPA var_12 P O5B C5B C4B -179.989 20.000 1
CPA var_13 O5B C5B C4B C3B 177.780 20.000 3
CPA var_14 C5B C4B O4B C1B 150.000 20.000 1
CPA var_15 C5B C4B C3B C2B -150.000 20.000 3
CPA var_16 C4B C3B O3B HO3A 174.242 20.000 1
CPA var_17 C4B C3B C2B C1B 30.000 20.000 3
CPA var_18 C3B C2B C1B N9A 120.000 20.000 3
CPA var_19 C2B C1B O4B C4B -30.000 20.000 1
CPA var_20 C2B C1B N9A C4A 90.284 20.000 1
CPA CONST_8 C1B N9A C8A N7A 180.000 0.000 0
CPA CONST_9 C1B N9A C4A N3A 0.000 0.000 0
CPA CONST_10 N9A C4A C5A N7A 0.000 0.000 0
CPA CONST_11 C4A C5A C6A N1A 0.000 0.000 0
CPA CONST_12 C4A C5A N7A C8A 0.000 0.000 0
CPA CONST_13 C5A N7A C8A N9A 0.000 0.000 0
CPA CONST_14 N9A C4A N3A C2A 180.000 0.000 0
CPA CONST_15 C4A N3A C2A N1A 0.000 0.000 0
CPA CONST_16 N3A C2A N1A C6A 0.000 0.000 0
CPA CONST_17 C2A N1A C6A N6A 180.000 0.000 0
CPA CONST_18 N1A C6A N6A H61A -0.025 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
CPA chir_01 C4X C5X O4D C3X negativ
CPA chir_02 C3X C4X O3D C2X negativ
CPA chir_03 C1X O4D C2X N1C positiv
CPA chir_04 C4B C5B O4B C3B negativ
CPA chir_05 C3B C4B O3B C2B negativ
CPA chir_06 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
CPA plan-1 N1C 0.020
CPA plan-1 C1X 0.020
CPA plan-1 CC2 0.020
CPA plan-1 CC6 0.020
CPA plan-1 N3C 0.020
CPA plan-1 CC4 0.020
CPA plan-1 CC5 0.020
CPA plan-1 O2C 0.020
CPA plan-1 N4C 0.020
CPA plan-1 H5C 0.020
CPA plan-1 H6C 0.020
CPA plan-1 H42C 0.020
CPA plan-1 H41C 0.020
CPA plan-2 N4C 0.020
CPA plan-2 CC4 0.020
CPA plan-2 H41C 0.020
CPA plan-2 H42C 0.020
CPA plan-3 N9A 0.020
CPA plan-3 C1B 0.020
CPA plan-3 C8A 0.020
CPA plan-3 C4A 0.020
CPA plan-3 N7A 0.020
CPA plan-3 H8A 0.020
CPA plan-3 C5A 0.020
CPA plan-3 C6A 0.020
CPA plan-3 N1A 0.020
CPA plan-3 C2A 0.020
CPA plan-3 N3A 0.020
CPA plan-3 N6A 0.020
CPA plan-3 H2A 0.020
CPA plan-3 H62A 0.020
CPA plan-3 H61A 0.020
CPA plan-4 N6A 0.020
CPA plan-4 C6A 0.020
CPA plan-4 H61A 0.020
CPA plan-4 H62A 0.020
# ------------------------------------------------------
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