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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
N5A N5A '. ' non-polymer 40 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_N5A
#
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
N5A "O5'" O O 0.000 0.000 0.000 0.000
N5A "C5'" C C 0.000 -0.347 -1.147 -0.186
N5A "N5'" N NH1 0.000 0.518 -2.037 -0.709
N5A "HN5'" H H 0.000 0.228 -2.992 -0.864
N5A C51 C CH2 0.000 1.880 -1.620 -1.054
N5A H511 H H 0.000 2.386 -1.254 -0.158
N5A H512 H H 0.000 1.839 -0.822 -1.798
N5A C52 C CH2 0.000 2.650 -2.813 -1.625
N5A H521 H H 0.000 2.143 -3.177 -2.521
N5A H522 H H 0.000 2.689 -3.610 -0.880
N5A N53 N NH2 0.000 4.015 -2.394 -1.968
N5A H532 H H 0.000 4.318 -2.381 -2.935
N5A H531 H H 0.000 4.663 -2.116 -1.241
N5A "C4'" C CH1 0.000 -1.748 -1.576 0.167
N5A "H4'" H H 0.000 -1.728 -2.430 0.858
N5A "C3'" C CH1 0.000 -2.550 -1.929 -1.111
N5A "H3'" H H 0.000 -2.292 -1.247 -1.934
N5A "O3'" O OH1 0.000 -2.339 -3.290 -1.494
N5A "HO3'" H H 0.000 -1.422 -3.405 -1.779
N5A "C2'" C CH1 0.000 -4.012 -1.705 -0.648
N5A "H2'" H H 0.000 -4.596 -1.216 -1.441
N5A "O2'" O OH1 0.000 -4.614 -2.946 -0.276
N5A "HO2'" H H 0.000 -4.686 -3.515 -1.055
N5A "C1'" C CH1 0.000 -3.884 -0.779 0.577
N5A "H1'" H H 0.000 -4.262 -1.291 1.473
N5A "O4'" O O2 0.000 -2.488 -0.477 0.740
N5A N9 N NR5 0.000 -4.638 0.456 0.354
N5A C4 C CR56 0.000 -5.977 0.645 0.594
N5A N3 N NRD6 0.000 -6.960 -0.112 1.071
N5A C2 C CR16 0.000 -8.178 0.372 1.195
N5A H2 H H 0.000 -8.958 -0.273 1.582
N5A N1 N NRD6 0.000 -8.485 1.613 0.865
N5A C6 C CR6 0.000 -7.566 2.445 0.386
N5A N6 N NH2 0.000 -7.898 3.745 0.043
N5A HN62 H H 0.000 -8.850 4.081 0.154
N5A HN61 H H 0.000 -7.193 4.377 -0.323
N5A C5 C CR56 0.000 -6.251 1.976 0.235
N5A N7 N NRD5 0.000 -5.090 2.517 -0.206
N5A C8 C CR15 0.000 -4.143 1.626 -0.137
N5A H8 H H 0.000 -3.113 1.792 -0.427
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
N5A "O5'" n/a "C5'" START
N5A "C5'" "O5'" "C4'" .
N5A "N5'" "C5'" C51 .
N5A "HN5'" "N5'" . .
N5A C51 "N5'" C52 .
N5A H511 C51 . .
N5A H512 C51 . .
N5A C52 C51 N53 .
N5A H521 C52 . .
N5A H522 C52 . .
N5A N53 C52 H531 .
N5A H532 N53 . .
N5A H531 N53 . .
N5A "C4'" "C5'" "C3'" .
N5A "H4'" "C4'" . .
N5A "C3'" "C4'" "C2'" .
N5A "H3'" "C3'" . .
N5A "O3'" "C3'" "HO3'" .
N5A "HO3'" "O3'" . .
N5A "C2'" "C3'" "C1'" .
N5A "H2'" "C2'" . .
N5A "O2'" "C2'" "HO2'" .
N5A "HO2'" "O2'" . .
N5A "C1'" "C2'" N9 .
N5A "H1'" "C1'" . .
N5A "O4'" "C1'" . .
N5A N9 "C1'" C4 .
N5A C4 N9 N3 .
N5A N3 C4 C2 .
N5A C2 N3 N1 .
N5A H2 C2 . .
N5A N1 C2 C6 .
N5A C6 N1 C5 .
N5A N6 C6 HN61 .
N5A HN62 N6 . .
N5A HN61 N6 . .
N5A C5 C6 N7 .
N5A N7 C5 C8 .
N5A C8 N7 H8 .
N5A H8 C8 . END
N5A "C4'" "O4'" . ADD
N5A N9 C8 . ADD
N5A C5 C4 . 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
N5A N53 C52 single 1.450 0.020
N5A H531 N53 single 1.010 0.020
N5A H532 N53 single 1.010 0.020
N5A C52 C51 single 1.524 0.020
N5A H521 C52 single 1.092 0.020
N5A H522 C52 single 1.092 0.020
N5A C51 "N5'" single 1.450 0.020
N5A H511 C51 single 1.092 0.020
N5A H512 C51 single 1.092 0.020
N5A "N5'" "C5'" single 1.330 0.020
N5A "HN5'" "N5'" single 1.010 0.020
N5A "C5'" "O5'" double 1.220 0.020
N5A "C4'" "C5'" single 1.500 0.020
N5A "C4'" "O4'" single 1.426 0.020
N5A "C3'" "C4'" single 1.524 0.020
N5A "H4'" "C4'" single 1.099 0.020
N5A "O4'" "C1'" single 1.426 0.020
N5A "O3'" "C3'" single 1.432 0.020
N5A "C2'" "C3'" single 1.524 0.020
N5A "H3'" "C3'" single 1.099 0.020
N5A "HO3'" "O3'" single 0.967 0.020
N5A "O2'" "C2'" single 1.432 0.020
N5A "C1'" "C2'" single 1.524 0.020
N5A "H2'" "C2'" single 1.099 0.020
N5A "HO2'" "O2'" single 0.967 0.020
N5A N9 "C1'" single 1.485 0.020
N5A "H1'" "C1'" single 1.099 0.020
N5A N9 C8 single 1.337 0.020
N5A C4 N9 single 1.337 0.020
N5A C8 N7 double 1.350 0.020
N5A H8 C8 single 1.083 0.020
N5A N7 C5 single 1.350 0.020
N5A C5 C4 double 1.490 0.020
N5A C5 C6 single 1.490 0.020
N5A N3 C4 single 1.355 0.020
N5A C2 N3 double 1.337 0.020
N5A N1 C2 single 1.337 0.020
N5A H2 C2 single 1.083 0.020
N5A C6 N1 double 1.350 0.020
N5A N6 C6 single 1.355 0.020
N5A HN61 N6 single 1.010 0.020
N5A HN62 N6 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
N5A "O5'" "C5'" "N5'" 123.000 3.000
N5A "O5'" "C5'" "C4'" 120.500 3.000
N5A "N5'" "C5'" "C4'" 116.500 3.000
N5A "C5'" "N5'" "HN5'" 120.000 3.000
N5A "C5'" "N5'" C51 121.500 3.000
N5A "HN5'" "N5'" C51 118.500 3.000
N5A "N5'" C51 H511 109.470 3.000
N5A "N5'" C51 H512 109.470 3.000
N5A "N5'" C51 C52 112.000 3.000
N5A H511 C51 H512 107.900 3.000
N5A H511 C51 C52 109.470 3.000
N5A H512 C51 C52 109.470 3.000
N5A C51 C52 H521 109.470 3.000
N5A C51 C52 H522 109.470 3.000
N5A C51 C52 N53 109.470 3.000
N5A H521 C52 H522 107.900 3.000
N5A H521 C52 N53 109.470 3.000
N5A H522 C52 N53 109.470 3.000
N5A C52 N53 H532 120.000 3.000
N5A C52 N53 H531 120.000 3.000
N5A H532 N53 H531 120.000 3.000
N5A "C5'" "C4'" "H4'" 108.810 3.000
N5A "C5'" "C4'" "C3'" 109.470 3.000
N5A "C5'" "C4'" "O4'" 109.470 3.000
N5A "H4'" "C4'" "C3'" 108.340 3.000
N5A "H4'" "C4'" "O4'" 109.470 3.000
N5A "C3'" "C4'" "O4'" 109.470 3.000
N5A "C4'" "C3'" "H3'" 108.340 3.000
N5A "C4'" "C3'" "O3'" 109.470 3.000
N5A "C4'" "C3'" "C2'" 111.000 3.000
N5A "H3'" "C3'" "O3'" 109.470 3.000
N5A "H3'" "C3'" "C2'" 108.340 3.000
N5A "O3'" "C3'" "C2'" 109.470 3.000
N5A "C3'" "O3'" "HO3'" 109.470 3.000
N5A "C3'" "C2'" "H2'" 108.340 3.000
N5A "C3'" "C2'" "O2'" 109.470 3.000
N5A "C3'" "C2'" "C1'" 111.000 3.000
N5A "H2'" "C2'" "O2'" 109.470 3.000
N5A "H2'" "C2'" "C1'" 108.340 3.000
N5A "O2'" "C2'" "C1'" 109.470 3.000
N5A "C2'" "O2'" "HO2'" 109.470 3.000
N5A "C2'" "C1'" "H1'" 108.340 3.000
N5A "C2'" "C1'" "O4'" 109.470 3.000
N5A "C2'" "C1'" N9 109.470 3.000
N5A "H1'" "C1'" "O4'" 109.470 3.000
N5A "H1'" "C1'" N9 109.470 3.000
N5A "O4'" "C1'" N9 109.470 3.000
N5A "C1'" "O4'" "C4'" 111.800 3.000
N5A "C1'" N9 C4 126.000 3.000
N5A "C1'" N9 C8 126.000 3.000
N5A C4 N9 C8 108.000 3.000
N5A N9 C4 N3 132.000 3.000
N5A N9 C4 C5 108.000 3.000
N5A N3 C4 C5 120.000 3.000
N5A C4 N3 C2 120.000 3.000
N5A N3 C2 H2 120.000 3.000
N5A N3 C2 N1 120.000 3.000
N5A H2 C2 N1 120.000 3.000
N5A C2 N1 C6 120.000 3.000
N5A N1 C6 N6 120.000 3.000
N5A N1 C6 C5 120.000 3.000
N5A N6 C6 C5 120.000 3.000
N5A C6 N6 HN62 120.000 3.000
N5A C6 N6 HN61 120.000 3.000
N5A HN62 N6 HN61 120.000 3.000
N5A C6 C5 N7 132.000 3.000
N5A C6 C5 C4 120.000 3.000
N5A N7 C5 C4 108.000 3.000
N5A C5 N7 C8 108.000 3.000
N5A N7 C8 H8 126.000 3.000
N5A N7 C8 N9 108.000 3.000
N5A H8 C8 N9 126.000 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
N5A CONST_1 "O5'" "C5'" "N5'" C51 0.000 0.000 0
N5A var_1 "C5'" "N5'" C51 C52 -180.000 20.000 3
N5A var_2 "N5'" C51 C52 N53 -179.950 20.000 3
N5A var_3 C51 C52 N53 H531 66.228 20.000 1
N5A var_4 "O5'" "C5'" "C4'" "C3'" 112.794 20.000 3
N5A var_5 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
N5A var_6 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
N5A var_7 "C4'" "C3'" "O3'" "HO3'" -67.195 20.000 1
N5A var_8 "C4'" "C3'" "C2'" "C1'" 30.000 20.000 3
N5A var_9 "C3'" "C2'" "O2'" "HO2'" -65.133 20.000 1
N5A var_10 "C3'" "C2'" "C1'" N9 120.000 20.000 3
N5A var_11 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
N5A var_12 "C2'" "C1'" N9 C4 85.359 20.000 1
N5A CONST_2 "C1'" N9 C8 N7 180.000 0.000 0
N5A CONST_3 "C1'" N9 C4 N3 0.000 0.000 0
N5A CONST_4 N9 C4 N3 C2 180.000 0.000 0
N5A CONST_5 C4 N3 C2 N1 0.000 0.000 0
N5A CONST_6 N3 C2 N1 C6 0.000 0.000 0
N5A CONST_7 C2 N1 C6 C5 0.000 0.000 0
N5A CONST_8 N1 C6 N6 HN61 -179.947 0.000 0
N5A CONST_9 N1 C6 C5 N7 180.000 0.000 0
N5A CONST_10 C6 C5 C4 N9 180.000 0.000 0
N5A CONST_11 C6 C5 N7 C8 180.000 0.000 0
N5A CONST_12 C5 N7 C8 N9 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
N5A chir_01 "C4'" "C5'" "O4'" "C3'" negativ
N5A chir_02 "C3'" "C4'" "O3'" "C2'" negativ
N5A chir_03 "C2'" "C3'" "O2'" "C1'" negativ
N5A chir_04 "C1'" "O4'" "C2'" N9 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
N5A plan-1 N53 0.020
N5A plan-1 C52 0.020
N5A plan-1 H531 0.020
N5A plan-1 H532 0.020
N5A plan-2 "N5'" 0.020
N5A plan-2 C51 0.020
N5A plan-2 "C5'" 0.020
N5A plan-2 "HN5'" 0.020
N5A plan-3 "C5'" 0.020
N5A plan-3 "N5'" 0.020
N5A plan-3 "O5'" 0.020
N5A plan-3 "C4'" 0.020
N5A plan-3 "HN5'" 0.020
N5A plan-4 N9 0.020
N5A plan-4 "C1'" 0.020
N5A plan-4 C8 0.020
N5A plan-4 C4 0.020
N5A plan-4 N7 0.020
N5A plan-4 H8 0.020
N5A plan-4 C5 0.020
N5A plan-4 C6 0.020
N5A plan-4 N3 0.020
N5A plan-4 C2 0.020
N5A plan-4 N1 0.020
N5A plan-4 H2 0.020
N5A plan-4 N6 0.020
N5A plan-4 HN62 0.020
N5A plan-4 HN61 0.020
N5A plan-5 N6 0.020
N5A plan-5 C6 0.020
N5A plan-5 HN61 0.020
N5A plan-5 HN62 0.020
# ------------------------------------------------------
|
