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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
NA7 NA7 '"[(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-' non-polymer 59 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NA7
#
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
NA7 O3X O OP -0.666 0.000 0.000 0.000
NA7 P2B P P 0.000 -1.364 0.628 0.181
NA7 O1X O OP -0.666 -1.390 1.891 1.014
NA7 O2X O OP -0.666 -2.051 1.044 -1.102
NA7 O2B O O2 0.000 -2.466 -0.325 0.893
NA7 C2B C CH1 0.000 -3.767 0.184 1.101
NA7 "HC2'" H H 0.000 -4.247 0.397 0.135
NA7 C1B C CH1 0.000 -4.628 -0.774 1.910
NA7 "HC1'" H H 0.000 -4.006 -1.245 2.685
NA7 N9A N NR5 0.000 -5.265 -1.821 1.114
NA7 C4A C CR56 0.000 -6.455 -1.735 0.447
NA7 N3A N NRD6 0.000 -7.283 -0.681 0.384
NA7 C2A C CR16 0.000 -8.363 -0.973 -0.371
NA7 HC2 H H 0.000 -9.089 -0.176 -0.478
NA7 N1A N NRD6 0.000 -8.663 -2.128 -1.013
NA7 C6A C CR6 0.000 -7.781 -3.151 -0.908
NA7 N6A N NH2 0.000 -8.037 -4.374 -1.551
NA7 HN62 H H 0.000 -7.535 -4.635 -2.399
NA7 HN61 H H 0.000 -8.729 -5.025 -1.183
NA7 C5A C CR56 0.000 -6.625 -2.972 -0.153
NA7 N7A N NRD5 0.000 -5.571 -3.801 0.133
NA7 C8A C CR15 0.000 -4.773 -3.082 0.895
NA7 HC8 H H 0.000 -3.836 -3.444 1.301
NA7 O4B O O2 0.000 -5.636 0.034 2.547
NA7 C3B C CH1 0.000 -3.789 1.421 1.976
NA7 "HC3'" H H 0.000 -3.568 2.333 1.403
NA7 O3B O OH1 0.000 -2.888 1.247 3.071
NA7 "HO3'" H H 0.000 -3.324 0.740 3.768
NA7 C4B C CH1 0.000 -5.217 1.417 2.510
NA7 "HC4'" H H 0.000 -5.233 1.836 3.526
NA7 C5B C CH2 0.000 -6.185 2.187 1.623
NA7 "H5'1" H H 0.000 -6.198 1.746 0.624
NA7 "H5'2" H H 0.000 -5.869 3.230 1.554
NA7 O5B O O2 0.000 -7.483 2.121 2.188
NA7 PA P P 0.000 -8.697 2.869 1.424
NA7 O1A O OP -0.500 -8.379 4.312 1.556
NA7 O2A O OP -0.500 -8.977 2.414 0.041
NA7 O3 O O2 0.000 -9.906 2.654 2.474
NA7 PN P P 0.000 -10.664 1.310 2.959
NA7 O1N O OP -0.500 -9.777 0.312 3.605
NA7 O2N O OP -0.500 -11.743 1.826 3.835
NA7 O5D O O2 0.000 -11.434 0.779 1.639
NA7 C5D C CH2 0.000 -12.310 1.642 0.935
NA7 "H51'" H H 0.000 -11.759 2.515 0.581
NA7 "H52'" H H 0.000 -13.117 1.965 1.595
NA7 C4D C CH1 0.000 -12.894 0.894 -0.252
NA7 "HN4'" H H 0.000 -13.551 1.568 -0.819
NA7 C3D C CH1 0.000 -13.673 -0.351 0.146
NA7 "HN3'" H H 0.000 -13.184 -0.835 1.003
NA7 O3D O OH1 0.000 -15.014 -0.055 0.468
NA7 "HN5'" H H 0.000 -15.225 -0.438 1.329
NA7 C2D C CH1 0.000 -13.527 -1.222 -1.083
NA7 "HN6'" H H 0.000 -13.659 -2.285 -0.835
NA7 O2D O OH1 0.000 -14.419 -0.820 -2.117
NA7 "HN7'" H H 0.000 -15.220 -0.449 -1.724
NA7 C1D C CH2 0.000 -12.097 -0.926 -1.492
NA7 "H1'2" H H 0.000 -11.973 -1.031 -2.572
NA7 "H1'1" H H 0.000 -11.401 -1.594 -0.981
NA7 O4D O O2 0.000 -11.830 0.437 -1.106
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
NA7 O3X n/a P2B START
NA7 P2B O3X O2B .
NA7 O1X P2B . .
NA7 O2X P2B . .
NA7 O2B P2B C2B .
NA7 C2B O2B C3B .
NA7 "HC2'" C2B . .
NA7 C1B C2B O4B .
NA7 "HC1'" C1B . .
NA7 N9A C1B C4A .
NA7 C4A N9A C5A .
NA7 N3A C4A C2A .
NA7 C2A N3A N1A .
NA7 HC2 C2A . .
NA7 N1A C2A C6A .
NA7 C6A N1A N6A .
NA7 N6A C6A HN61 .
NA7 HN62 N6A . .
NA7 HN61 N6A . .
NA7 C5A C4A N7A .
NA7 N7A C5A C8A .
NA7 C8A N7A HC8 .
NA7 HC8 C8A . .
NA7 O4B C1B . .
NA7 C3B C2B C4B .
NA7 "HC3'" C3B . .
NA7 O3B C3B "HO3'" .
NA7 "HO3'" O3B . .
NA7 C4B C3B C5B .
NA7 "HC4'" C4B . .
NA7 C5B C4B O5B .
NA7 "H5'1" C5B . .
NA7 "H5'2" C5B . .
NA7 O5B C5B PA .
NA7 PA O5B O3 .
NA7 O1A PA . .
NA7 O2A PA . .
NA7 O3 PA PN .
NA7 PN O3 O5D .
NA7 O1N PN . .
NA7 O2N PN . .
NA7 O5D PN C5D .
NA7 C5D O5D C4D .
NA7 "H51'" C5D . .
NA7 "H52'" C5D . .
NA7 C4D C5D C3D .
NA7 "HN4'" C4D . .
NA7 C3D C4D C2D .
NA7 "HN3'" C3D . .
NA7 O3D C3D "HN5'" .
NA7 "HN5'" O3D . .
NA7 C2D C3D C1D .
NA7 "HN6'" C2D . .
NA7 O2D C2D "HN7'" .
NA7 "HN7'" O2D . .
NA7 C1D C2D O4D .
NA7 "H1'2" C1D . .
NA7 "H1'1" C1D . .
NA7 O4D C1D . END
NA7 C4B O4B . ADD
NA7 N9A C8A . ADD
NA7 C5A C6A . ADD
NA7 C4D O4D . 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
NA7 PA O5B single 1.610 0.020
NA7 O2A PA deloc 1.510 0.020
NA7 O1A PA deloc 1.510 0.020
NA7 O3 PA single 1.610 0.020
NA7 O5B C5B single 1.426 0.020
NA7 C5B C4B single 1.524 0.020
NA7 "H5'1" C5B single 1.092 0.020
NA7 "H5'2" C5B single 1.092 0.020
NA7 C4B C3B single 1.524 0.020
NA7 C4B O4B single 1.426 0.020
NA7 "HC4'" C4B single 1.099 0.020
NA7 O4B C1B single 1.426 0.020
NA7 O3B C3B single 1.432 0.020
NA7 C3B C2B single 1.524 0.020
NA7 "HC3'" C3B single 1.099 0.020
NA7 "HO3'" O3B single 0.967 0.020
NA7 C2B O2B single 1.426 0.020
NA7 C1B C2B single 1.524 0.020
NA7 "HC2'" C2B single 1.099 0.020
NA7 O2B P2B single 1.610 0.020
NA7 N9A C1B single 1.485 0.020
NA7 "HC1'" C1B single 1.099 0.020
NA7 C4A N9A single 1.337 0.020
NA7 N9A C8A single 1.337 0.020
NA7 C8A N7A double 1.350 0.020
NA7 HC8 C8A single 1.083 0.020
NA7 N7A C5A single 1.350 0.020
NA7 C5A C4A double 1.490 0.020
NA7 C5A C6A single 1.490 0.020
NA7 C6A N1A double 1.350 0.020
NA7 N6A C6A single 1.355 0.020
NA7 HN61 N6A single 1.010 0.020
NA7 HN62 N6A single 1.010 0.020
NA7 N1A C2A single 1.337 0.020
NA7 C2A N3A double 1.337 0.020
NA7 HC2 C2A single 1.083 0.020
NA7 N3A C4A single 1.355 0.020
NA7 PN O3 single 1.610 0.020
NA7 O5D PN single 1.610 0.020
NA7 O1N PN deloc 1.510 0.020
NA7 O2N PN deloc 1.510 0.020
NA7 C5D O5D single 1.426 0.020
NA7 C4D C5D single 1.524 0.020
NA7 "H51'" C5D single 1.092 0.020
NA7 "H52'" C5D single 1.092 0.020
NA7 C4D O4D single 1.426 0.020
NA7 C3D C4D single 1.524 0.020
NA7 "HN4'" C4D single 1.099 0.020
NA7 O4D C1D single 1.426 0.020
NA7 C2D C3D single 1.524 0.020
NA7 O3D C3D single 1.432 0.020
NA7 "HN3'" C3D single 1.099 0.020
NA7 "HN5'" O3D single 0.967 0.020
NA7 O2D C2D single 1.432 0.020
NA7 C1D C2D single 1.524 0.020
NA7 "HN6'" C2D single 1.099 0.020
NA7 "HN7'" O2D single 0.967 0.020
NA7 "H1'1" C1D single 1.092 0.020
NA7 "H1'2" C1D single 1.092 0.020
NA7 P2B O3X deloc 1.510 0.020
NA7 O2X P2B deloc 1.510 0.020
NA7 O1X P2B deloc 1.510 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
NA7 O3X P2B O1X 119.900 3.000
NA7 O3X P2B O2X 119.900 3.000
NA7 O3X P2B O2B 108.200 3.000
NA7 O1X P2B O2X 119.900 3.000
NA7 O1X P2B O2B 108.200 3.000
NA7 O2X P2B O2B 108.200 3.000
NA7 P2B O2B C2B 120.500 3.000
NA7 O2B C2B "HC2'" 109.470 3.000
NA7 O2B C2B C1B 109.470 3.000
NA7 O2B C2B C3B 109.470 3.000
NA7 "HC2'" C2B C1B 108.340 3.000
NA7 "HC2'" C2B C3B 108.340 3.000
NA7 C1B C2B C3B 111.000 3.000
NA7 C2B C1B "HC1'" 108.340 3.000
NA7 C2B C1B N9A 109.470 3.000
NA7 C2B C1B O4B 109.470 3.000
NA7 "HC1'" C1B N9A 109.470 3.000
NA7 "HC1'" C1B O4B 109.470 3.000
NA7 N9A C1B O4B 109.470 3.000
NA7 C1B N9A C4A 126.000 3.000
NA7 C1B N9A C8A 126.000 3.000
NA7 C4A N9A C8A 108.000 3.000
NA7 N9A C4A N3A 132.000 3.000
NA7 N9A C4A C5A 108.000 3.000
NA7 N3A C4A C5A 120.000 3.000
NA7 C4A N3A C2A 120.000 3.000
NA7 N3A C2A HC2 120.000 3.000
NA7 N3A C2A N1A 120.000 3.000
NA7 HC2 C2A N1A 120.000 3.000
NA7 C2A N1A C6A 120.000 3.000
NA7 N1A C6A N6A 120.000 3.000
NA7 N1A C6A C5A 120.000 3.000
NA7 N6A C6A C5A 120.000 3.000
NA7 C6A N6A HN62 120.000 3.000
NA7 C6A N6A HN61 120.000 3.000
NA7 HN62 N6A HN61 120.000 3.000
NA7 C4A C5A N7A 108.000 3.000
NA7 C4A C5A C6A 120.000 3.000
NA7 N7A C5A C6A 132.000 3.000
NA7 C5A N7A C8A 108.000 3.000
NA7 N7A C8A HC8 126.000 3.000
NA7 N7A C8A N9A 108.000 3.000
NA7 HC8 C8A N9A 126.000 3.000
NA7 C1B O4B C4B 111.800 3.000
NA7 C2B C3B "HC3'" 108.340 3.000
NA7 C2B C3B O3B 109.470 3.000
NA7 C2B C3B C4B 111.000 3.000
NA7 "HC3'" C3B O3B 109.470 3.000
NA7 "HC3'" C3B C4B 108.340 3.000
NA7 O3B C3B C4B 109.470 3.000
NA7 C3B O3B "HO3'" 109.470 3.000
NA7 C3B C4B "HC4'" 108.340 3.000
NA7 C3B C4B C5B 111.000 3.000
NA7 C3B C4B O4B 109.470 3.000
NA7 "HC4'" C4B C5B 108.340 3.000
NA7 "HC4'" C4B O4B 109.470 3.000
NA7 C5B C4B O4B 109.470 3.000
NA7 C4B C5B "H5'1" 109.470 3.000
NA7 C4B C5B "H5'2" 109.470 3.000
NA7 C4B C5B O5B 109.470 3.000
NA7 "H5'1" C5B "H5'2" 107.900 3.000
NA7 "H5'1" C5B O5B 109.470 3.000
NA7 "H5'2" C5B O5B 109.470 3.000
NA7 C5B O5B PA 120.500 3.000
NA7 O5B PA O1A 108.200 3.000
NA7 O5B PA O2A 108.200 3.000
NA7 O5B PA O3 102.600 3.000
NA7 O1A PA O2A 119.900 3.000
NA7 O1A PA O3 108.200 3.000
NA7 O2A PA O3 108.200 3.000
NA7 PA O3 PN 120.500 3.000
NA7 O3 PN O1N 108.200 3.000
NA7 O3 PN O2N 108.200 3.000
NA7 O3 PN O5D 102.600 3.000
NA7 O1N PN O2N 119.900 3.000
NA7 O1N PN O5D 108.200 3.000
NA7 O2N PN O5D 108.200 3.000
NA7 PN O5D C5D 120.500 3.000
NA7 O5D C5D "H51'" 109.470 3.000
NA7 O5D C5D "H52'" 109.470 3.000
NA7 O5D C5D C4D 109.470 3.000
NA7 "H51'" C5D "H52'" 107.900 3.000
NA7 "H51'" C5D C4D 109.470 3.000
NA7 "H52'" C5D C4D 109.470 3.000
NA7 C5D C4D "HN4'" 108.340 3.000
NA7 C5D C4D C3D 111.000 3.000
NA7 C5D C4D O4D 109.470 3.000
NA7 "HN4'" C4D C3D 108.340 3.000
NA7 "HN4'" C4D O4D 109.470 3.000
NA7 C3D C4D O4D 109.470 3.000
NA7 C4D C3D "HN3'" 108.340 3.000
NA7 C4D C3D O3D 109.470 3.000
NA7 C4D C3D C2D 111.000 3.000
NA7 "HN3'" C3D O3D 109.470 3.000
NA7 "HN3'" C3D C2D 108.340 3.000
NA7 O3D C3D C2D 109.470 3.000
NA7 C3D O3D "HN5'" 109.470 3.000
NA7 C3D C2D "HN6'" 108.340 3.000
NA7 C3D C2D O2D 109.470 3.000
NA7 C3D C2D C1D 111.000 3.000
NA7 "HN6'" C2D O2D 109.470 3.000
NA7 "HN6'" C2D C1D 108.340 3.000
NA7 O2D C2D C1D 109.470 3.000
NA7 C2D O2D "HN7'" 109.470 3.000
NA7 C2D C1D "H1'2" 109.470 3.000
NA7 C2D C1D "H1'1" 109.470 3.000
NA7 C2D C1D O4D 109.470 3.000
NA7 "H1'2" C1D "H1'1" 107.900 3.000
NA7 "H1'2" C1D O4D 109.470 3.000
NA7 "H1'1" C1D O4D 109.470 3.000
NA7 C1D O4D C4D 111.800 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
NA7 var_1 O3X P2B O2B C2B 179.994 20.000 1
NA7 var_2 P2B O2B C2B C3B -60.000 20.000 1
NA7 var_3 O2B C2B C1B O4B 150.000 20.000 3
NA7 var_4 C2B C1B N9A C4A -85.966 20.000 1
NA7 CONST_1 C1B N9A C8A N7A 180.000 0.000 0
NA7 CONST_2 C1B N9A C4A C5A 180.000 0.000 0
NA7 CONST_3 N9A C4A N3A C2A 180.000 0.000 0
NA7 CONST_4 C4A N3A C2A N1A 0.000 0.000 0
NA7 CONST_5 N3A C2A N1A C6A 0.000 0.000 0
NA7 CONST_6 C2A N1A C6A N6A 180.000 0.000 0
NA7 CONST_7 N1A C6A N6A HN61 -75.127 0.000 0
NA7 CONST_8 N9A C4A C5A N7A 0.000 0.000 0
NA7 CONST_9 C4A C5A C6A N1A 0.000 0.000 0
NA7 CONST_10 C4A C5A N7A C8A 0.000 0.000 0
NA7 CONST_11 C5A N7A C8A N9A 0.000 0.000 0
NA7 var_5 C2B C1B O4B C4B -30.000 20.000 1
NA7 var_6 O2B C2B C3B C4B -150.000 20.000 3
NA7 var_7 C2B C3B O3B "HO3'" -82.523 20.000 1
NA7 var_8 C2B C3B C4B C5B -90.000 20.000 3
NA7 var_9 C3B C4B O4B C1B 0.000 20.000 1
NA7 var_10 C3B C4B C5B O5B 179.516 20.000 3
NA7 var_11 C4B C5B O5B PA 179.981 20.000 1
NA7 var_12 C5B O5B PA O3 -174.749 20.000 1
NA7 var_13 O5B PA O3 PN -65.993 20.000 1
NA7 var_14 PA O3 PN O5D -66.171 20.000 1
NA7 var_15 O3 PN O5D C5D -54.155 20.000 1
NA7 var_16 PN O5D C5D C4D -179.982 20.000 1
NA7 var_17 O5D C5D C4D C3D 59.524 20.000 3
NA7 var_18 C5D C4D O4D C1D 150.000 20.000 1
NA7 var_19 C5D C4D C3D C2D -150.000 20.000 3
NA7 var_20 C4D C3D O3D "HN5'" -128.637 20.000 1
NA7 var_21 C4D C3D C2D C1D 30.000 20.000 3
NA7 var_22 C3D C2D O2D "HN7'" -30.889 20.000 1
NA7 var_23 C3D C2D C1D O4D -30.000 20.000 3
NA7 var_24 C2D C1D O4D C4D 0.000 20.000 1
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
NA7 chir_01 C4B C5B O4B C3B negativ
NA7 chir_02 C3B C4B O3B C2B negativ
NA7 chir_03 C2B C3B O2B C1B negativ
NA7 chir_04 C1B O4B C2B N9A positiv
NA7 chir_05 C4D C5D O4D C3D negativ
NA7 chir_06 C3D C4D O3D C2D negativ
NA7 chir_07 C2D C3D O2D C1D negativ
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
NA7 plan-1 N9A 0.020
NA7 plan-1 C1B 0.020
NA7 plan-1 C8A 0.020
NA7 plan-1 C4A 0.020
NA7 plan-1 N7A 0.020
NA7 plan-1 HC8 0.020
NA7 plan-1 C5A 0.020
NA7 plan-1 C6A 0.020
NA7 plan-1 N1A 0.020
NA7 plan-1 C2A 0.020
NA7 plan-1 N3A 0.020
NA7 plan-1 N6A 0.020
NA7 plan-1 HC2 0.020
NA7 plan-1 HN62 0.020
NA7 plan-1 HN61 0.020
NA7 plan-2 N6A 0.020
NA7 plan-2 C6A 0.020
NA7 plan-2 HN61 0.020
NA7 plan-2 HN62 0.020
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