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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
N6R N6R '. ' non-polymer 52 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_N6R
#
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
N6R O5B O OP -0.500 0.000 0.000 0.000
N6R P5 P P 0.000 -1.240 -0.443 0.682
N6R O5D O OP -0.500 -0.987 -0.608 2.134
N6R O5S O O2 0.000 -1.753 -1.846 0.046
N6R C5S C CH2 0.000 -2.588 -1.848 -1.137
N6R H5SA H H 0.000 -3.002 -2.842 -1.318
N6R H5S H H 0.000 -2.021 -1.526 -2.013
N6R O3S O O2 0.000 -2.430 0.647 0.444
N6R C3S C CH1 0.000 -3.133 0.568 -0.800
N6R H3S H H 0.000 -2.470 0.779 -1.651
N6R C4S C CH1 0.000 -3.716 -0.869 -0.876
N6R H4S H H 0.000 -4.198 -1.116 0.080
N6R O4S O O2 0.000 -4.711 -0.757 -1.890
N6R C2S C CH1 0.000 -4.416 1.407 -0.864
N6R H2S H H 0.000 -4.783 1.633 0.147
N6R O2S O OH1 0.000 -4.195 2.610 -1.602
N6R HO2S H H 0.000 -5.031 3.089 -1.694
N6R C1S C CH1 0.000 -5.409 0.481 -1.612
N6R H1S H H 0.000 -5.726 0.953 -2.552
N6R N9 N NR5 0.000 -6.577 0.217 -0.767
N6R C4 C CR56 0.000 -7.698 1.000 -0.664
N6R N3 N NRD6 0.000 -8.100 2.141 -1.215
N6R C2 C CR16 0.000 -9.269 2.660 -0.906
N6R H2 H H 0.000 -9.566 3.591 -1.372
N6R N1 N NRD6 0.000 -10.093 2.089 -0.047
N6R C8 C CR15 0.000 -6.740 -0.844 0.073
N6R H8 H H 0.000 -6.016 -1.635 0.223
N6R N7 N NRD5 0.000 -7.894 -0.764 0.670
N6R C5 C CR56 0.000 -8.537 0.356 0.261
N6R C6 C CR6 0.000 -9.778 0.947 0.554
N6R N6 N NH1 0.000 -10.649 0.356 1.453
N6R HN6 H H 0.000 -10.396 -0.512 1.904
N6R C5Y C CH1 0.000 -11.936 0.989 1.752
N6R H5Y H H 0.000 -12.324 1.474 0.845
N6R C5A C CH3 0.000 -11.746 2.037 2.849
N6R H5AB H H 0.000 -11.058 2.773 2.521
N6R H5AA H H 0.000 -12.676 2.496 3.066
N6R H5A H H 0.000 -11.372 1.570 3.724
N6R C5M C CH2 0.000 -12.929 -0.073 2.226
N6R H5M H H 0.000 -13.859 0.410 2.533
N6R H5MA H H 0.000 -12.504 -0.615 3.073
N6R C5U C CR6 0.000 -13.210 -1.036 1.101
N6R C5H C CR16 0.000 -14.256 -0.795 0.230
N6R H5H H H 0.000 -14.873 0.085 0.356
N6R C5I C CR16 0.000 -12.429 -2.167 0.948
N6R H5I H H 0.000 -11.615 -2.361 1.637
N6R C5G C CR16 0.000 -12.687 -3.050 -0.083
N6R H5G H H 0.000 -12.073 -3.934 -0.206
N6R C5E C CR16 0.000 -13.729 -2.806 -0.958
N6R H5E H H 0.000 -13.931 -3.498 -1.767
N6R C5F C CR16 0.000 -14.514 -1.679 -0.801
N6R H5F H H 0.000 -15.330 -1.488 -1.486
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
N6R O5B n/a P5 START
N6R P5 O5B O3S .
N6R O5D P5 . .
N6R O5S P5 C5S .
N6R C5S O5S H5S .
N6R H5SA C5S . .
N6R H5S C5S . .
N6R O3S P5 C3S .
N6R C3S O3S C2S .
N6R H3S C3S . .
N6R C4S C3S O4S .
N6R H4S C4S . .
N6R O4S C4S . .
N6R C2S C3S C1S .
N6R H2S C2S . .
N6R O2S C2S HO2S .
N6R HO2S O2S . .
N6R C1S C2S N9 .
N6R H1S C1S . .
N6R N9 C1S C8 .
N6R C4 N9 N3 .
N6R N3 C4 C2 .
N6R C2 N3 N1 .
N6R H2 C2 . .
N6R N1 C2 . .
N6R C8 N9 N7 .
N6R H8 C8 . .
N6R N7 C8 C5 .
N6R C5 N7 C6 .
N6R C6 C5 N6 .
N6R N6 C6 C5Y .
N6R HN6 N6 . .
N6R C5Y N6 C5M .
N6R H5Y C5Y . .
N6R C5A C5Y H5A .
N6R H5AB C5A . .
N6R H5AA C5A . .
N6R H5A C5A . .
N6R C5M C5Y C5U .
N6R H5M C5M . .
N6R H5MA C5M . .
N6R C5U C5M C5I .
N6R C5H C5U H5H .
N6R H5H C5H . .
N6R C5I C5U C5G .
N6R H5I C5I . .
N6R C5G C5I C5E .
N6R H5G C5G . .
N6R C5E C5G C5F .
N6R H5E C5E . .
N6R C5F C5E H5F .
N6R H5F C5F . END
N6R C5H C5F . ADD
N6R C6 N1 . ADD
N6R C4 C5 . ADD
N6R C1S O4S . ADD
N6R C4S C5S . 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
N6R C5H C5U double 1.390 0.020
N6R C5H C5F single 1.390 0.020
N6R H5H C5H single 1.083 0.020
N6R C5F C5E double 1.390 0.020
N6R H5F C5F single 1.083 0.020
N6R C5E C5G single 1.390 0.020
N6R H5E C5E single 1.083 0.020
N6R C5G C5I double 1.390 0.020
N6R H5G C5G single 1.083 0.020
N6R C5I C5U single 1.390 0.020
N6R H5I C5I single 1.083 0.020
N6R C5U C5M single 1.511 0.020
N6R C5M C5Y single 1.524 0.020
N6R H5M C5M single 1.092 0.020
N6R H5MA C5M single 1.092 0.020
N6R C5A C5Y single 1.524 0.020
N6R C5Y N6 single 1.450 0.020
N6R H5Y C5Y single 1.099 0.020
N6R H5A C5A single 1.059 0.020
N6R H5AA C5A single 1.059 0.020
N6R H5AB C5A single 1.059 0.020
N6R N6 C6 single 1.350 0.020
N6R HN6 N6 single 1.010 0.020
N6R C6 N1 double 1.350 0.020
N6R C6 C5 single 1.490 0.020
N6R N1 C2 single 1.337 0.020
N6R C2 N3 double 1.337 0.020
N6R H2 C2 single 1.083 0.020
N6R N3 C4 single 1.355 0.020
N6R C4 C5 double 1.490 0.020
N6R C4 N9 single 1.337 0.020
N6R C5 N7 single 1.350 0.020
N6R N7 C8 double 1.350 0.020
N6R C8 N9 single 1.337 0.020
N6R H8 C8 single 1.083 0.020
N6R N9 C1S single 1.485 0.020
N6R C1S C2S single 1.524 0.020
N6R C1S O4S single 1.426 0.020
N6R H1S C1S single 1.099 0.020
N6R O4S C4S single 1.426 0.020
N6R C4S C3S single 1.524 0.020
N6R C4S C5S single 1.524 0.020
N6R H4S C4S single 1.099 0.020
N6R C5S O5S single 1.426 0.020
N6R H5S C5S single 1.092 0.020
N6R H5SA C5S single 1.092 0.020
N6R O5S P5 single 1.610 0.020
N6R O5D P5 deloc 1.510 0.020
N6R O3S P5 single 1.610 0.020
N6R P5 O5B deloc 1.510 0.020
N6R C3S O3S single 1.426 0.020
N6R C2S C3S single 1.524 0.020
N6R H3S C3S single 1.099 0.020
N6R O2S C2S single 1.432 0.020
N6R H2S C2S single 1.099 0.020
N6R HO2S O2S 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
N6R O5B P5 O5D 119.900 3.000
N6R O5B P5 O5S 108.200 3.000
N6R O5B P5 O3S 108.200 3.000
N6R O5D P5 O5S 108.200 3.000
N6R O5D P5 O3S 108.200 3.000
N6R O5S P5 O3S 102.600 3.000
N6R P5 O5S C5S 120.500 3.000
N6R O5S C5S H5SA 109.470 3.000
N6R O5S C5S H5S 109.470 3.000
N6R O5S C5S C4S 109.470 3.000
N6R H5SA C5S H5S 107.900 3.000
N6R H5SA C5S C4S 109.470 3.000
N6R H5S C5S C4S 109.470 3.000
N6R P5 O3S C3S 120.500 3.000
N6R O3S C3S H3S 109.470 3.000
N6R O3S C3S C4S 109.470 3.000
N6R O3S C3S C2S 109.470 3.000
N6R H3S C3S C4S 108.340 3.000
N6R H3S C3S C2S 108.340 3.000
N6R C4S C3S C2S 111.000 3.000
N6R C3S C4S H4S 108.340 3.000
N6R C3S C4S O4S 109.470 3.000
N6R C3S C4S C5S 111.000 3.000
N6R H4S C4S O4S 109.470 3.000
N6R H4S C4S C5S 108.340 3.000
N6R O4S C4S C5S 109.470 3.000
N6R C4S O4S C1S 111.800 3.000
N6R C3S C2S H2S 108.340 3.000
N6R C3S C2S O2S 109.470 3.000
N6R C3S C2S C1S 111.000 3.000
N6R H2S C2S O2S 109.470 3.000
N6R H2S C2S C1S 108.340 3.000
N6R O2S C2S C1S 109.470 3.000
N6R C2S O2S HO2S 109.470 3.000
N6R C2S C1S H1S 108.340 3.000
N6R C2S C1S N9 109.470 3.000
N6R C2S C1S O4S 109.470 3.000
N6R H1S C1S N9 109.470 3.000
N6R H1S C1S O4S 109.470 3.000
N6R N9 C1S O4S 109.470 3.000
N6R C1S N9 C4 126.000 3.000
N6R C1S N9 C8 126.000 3.000
N6R C4 N9 C8 108.000 3.000
N6R N9 C4 N3 132.000 3.000
N6R N9 C4 C5 108.000 3.000
N6R N3 C4 C5 120.000 3.000
N6R C4 N3 C2 120.000 3.000
N6R N3 C2 H2 120.000 3.000
N6R N3 C2 N1 120.000 3.000
N6R H2 C2 N1 120.000 3.000
N6R C2 N1 C6 120.000 3.000
N6R N9 C8 H8 126.000 3.000
N6R N9 C8 N7 108.000 3.000
N6R H8 C8 N7 126.000 3.000
N6R C8 N7 C5 108.000 3.000
N6R N7 C5 C6 132.000 3.000
N6R N7 C5 C4 108.000 3.000
N6R C6 C5 C4 120.000 3.000
N6R C5 C6 N6 120.000 3.000
N6R C5 C6 N1 120.000 3.000
N6R N6 C6 N1 120.000 3.000
N6R C6 N6 HN6 120.000 3.000
N6R C6 N6 C5Y 120.000 3.000
N6R HN6 N6 C5Y 118.500 3.000
N6R N6 C5Y H5Y 108.550 3.000
N6R N6 C5Y C5A 110.000 3.000
N6R N6 C5Y C5M 110.000 3.000
N6R H5Y C5Y C5A 108.340 3.000
N6R H5Y C5Y C5M 108.340 3.000
N6R C5A C5Y C5M 111.000 3.000
N6R C5Y C5A H5AB 109.470 3.000
N6R C5Y C5A H5AA 109.470 3.000
N6R C5Y C5A H5A 109.470 3.000
N6R H5AB C5A H5AA 109.470 3.000
N6R H5AB C5A H5A 109.470 3.000
N6R H5AA C5A H5A 109.470 3.000
N6R C5Y C5M H5M 109.470 3.000
N6R C5Y C5M H5MA 109.470 3.000
N6R C5Y C5M C5U 109.470 3.000
N6R H5M C5M H5MA 107.900 3.000
N6R H5M C5M C5U 109.470 3.000
N6R H5MA C5M C5U 109.470 3.000
N6R C5M C5U C5H 120.000 3.000
N6R C5M C5U C5I 120.000 3.000
N6R C5H C5U C5I 120.000 3.000
N6R C5U C5H H5H 120.000 3.000
N6R C5U C5H C5F 120.000 3.000
N6R H5H C5H C5F 120.000 3.000
N6R C5U C5I H5I 120.000 3.000
N6R C5U C5I C5G 120.000 3.000
N6R H5I C5I C5G 120.000 3.000
N6R C5I C5G H5G 120.000 3.000
N6R C5I C5G C5E 120.000 3.000
N6R H5G C5G C5E 120.000 3.000
N6R C5G C5E H5E 120.000 3.000
N6R C5G C5E C5F 120.000 3.000
N6R H5E C5E C5F 120.000 3.000
N6R C5E C5F H5F 120.000 3.000
N6R C5E C5F C5H 120.000 3.000
N6R H5F C5F C5H 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
N6R var_1 O5B P5 O5S C5S -90.000 20.000 1
N6R var_2 P5 O5S C5S C4S -60.000 20.000 1
N6R var_3 O5B P5 O3S C3S 90.000 20.000 1
N6R var_4 P5 O3S C3S C2S 180.000 20.000 1
N6R var_5 O3S C3S C4S O4S 150.000 20.000 3
N6R var_6 C3S C4S C5S O5S 60.000 20.000 3
N6R var_7 C3S C4S O4S C1S -30.000 20.000 1
N6R var_8 O3S C3S C2S C1S -150.000 20.000 3
N6R var_9 C3S C2S O2S HO2S 175.328 20.000 1
N6R var_10 C3S C2S C1S N9 120.000 20.000 3
N6R var_11 C2S C1S O4S C4S 30.000 20.000 1
N6R var_12 C2S C1S N9 C8 -93.237 20.000 1
N6R CONST_1 C1S N9 C4 N3 0.000 0.000 0
N6R CONST_2 N9 C4 C5 N7 0.000 0.000 0
N6R CONST_3 N9 C4 N3 C2 180.000 0.000 0
N6R CONST_4 C4 N3 C2 N1 0.000 0.000 0
N6R CONST_5 N3 C2 N1 C6 0.000 0.000 0
N6R CONST_6 C1S N9 C8 N7 180.000 0.000 0
N6R CONST_7 N9 C8 N7 C5 0.000 0.000 0
N6R CONST_8 C8 N7 C5 C6 180.000 0.000 0
N6R CONST_9 N7 C5 C6 N6 0.000 0.000 0
N6R CONST_10 C5 C6 N1 C2 0.000 0.000 0
N6R var_13 C5 C6 N6 C5Y 179.744 20.000 1
N6R var_14 C6 N6 C5Y C5M 154.949 20.000 3
N6R var_15 N6 C5Y C5A H5A -60.033 20.000 3
N6R var_16 N6 C5Y C5M C5U -64.988 20.000 3
N6R var_17 C5Y C5M C5U C5I 90.003 20.000 2
N6R CONST_11 C5M C5U C5H C5F 180.000 0.000 0
N6R CONST_12 C5U C5H C5F C5E 0.000 0.000 0
N6R CONST_13 C5M C5U C5I C5G 180.000 0.000 0
N6R CONST_14 C5U C5I C5G C5E 0.000 0.000 0
N6R CONST_15 C5I C5G C5E C5F 0.000 0.000 0
N6R CONST_16 C5G C5E C5F C5H 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
N6R chir_01 C5Y C5M C5A N6 negativ
N6R chir_02 C1S N9 O4S C2S positiv
N6R chir_03 C4S O4S C5S C3S negativ
N6R chir_04 C3S C4S O3S C2S positiv
N6R chir_05 C2S C1S C3S O2S 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
N6R plan-1 C5H 0.020
N6R plan-1 C5F 0.020
N6R plan-1 C5U 0.020
N6R plan-1 H5H 0.020
N6R plan-1 C5E 0.020
N6R plan-1 C5G 0.020
N6R plan-1 C5I 0.020
N6R plan-1 H5F 0.020
N6R plan-1 H5E 0.020
N6R plan-1 H5G 0.020
N6R plan-1 H5I 0.020
N6R plan-1 C5M 0.020
N6R plan-2 N6 0.020
N6R plan-2 C5Y 0.020
N6R plan-2 C6 0.020
N6R plan-2 HN6 0.020
N6R plan-3 C6 0.020
N6R plan-3 N6 0.020
N6R plan-3 N1 0.020
N6R plan-3 C5 0.020
N6R plan-3 C2 0.020
N6R plan-3 N3 0.020
N6R plan-3 H2 0.020
N6R plan-3 C4 0.020
N6R plan-3 N9 0.020
N6R plan-3 N7 0.020
N6R plan-3 C8 0.020
N6R plan-3 H8 0.020
N6R plan-3 C1S 0.020
N6R plan-3 HN6 0.020
# ------------------------------------------------------
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