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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
PA7 PA7 'N-PROPYL CARBOXYAMIDO ADENOSINE ' non-polymer 41 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PA7
#
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
PA7 "O5'" O O 0.000 0.000 0.000 0.000
PA7 "C5'" C C 0.000 -0.346 -1.147 -0.190
PA7 "N5'" N NH1 0.000 0.523 -2.034 -0.716
PA7 "H5'" H H 0.000 0.235 -2.989 -0.875
PA7 C51 C CH2 0.000 1.884 -1.612 -1.057
PA7 H511 H H 0.000 2.387 -1.249 -0.159
PA7 H512 H H 0.000 1.841 -0.812 -1.798
PA7 C52 C CH2 0.000 2.657 -2.802 -1.631
PA7 H521 H H 0.000 2.151 -3.165 -2.528
PA7 H522 H H 0.000 2.697 -3.602 -0.889
PA7 C53 C CH3 0.000 4.078 -2.362 -1.987
PA7 H533 H H 0.000 4.617 -3.184 -2.386
PA7 H532 H H 0.000 4.041 -1.585 -2.708
PA7 H531 H H 0.000 4.571 -2.009 -1.118
PA7 "C4'" C CH1 0.000 -1.746 -1.581 0.160
PA7 "H4'" H H 0.000 -1.724 -2.437 0.849
PA7 "C3'" C CH1 0.000 -2.546 -1.931 -1.120
PA7 "H3'" H H 0.000 -2.290 -1.246 -1.940
PA7 "O3'" O OH1 0.000 -2.331 -3.290 -1.506
PA7 H2 H H 0.000 -1.414 -3.402 -1.790
PA7 "C2'" C CH1 0.000 -4.008 -1.712 -0.656
PA7 "H2'" H H 0.000 -4.593 -1.222 -1.447
PA7 "O2'" O OH1 0.000 -4.608 -2.956 -0.289
PA7 H1 H H 0.000 -4.679 -3.522 -1.069
PA7 "C1'" C CH1 0.000 -3.883 -0.790 0.572
PA7 "H1'" H H 0.000 -4.261 -1.305 1.466
PA7 "O4'" O O2 0.000 -2.488 -0.484 0.736
PA7 N9 N NR5 0.000 -4.640 0.444 0.351
PA7 C4 C CR56 0.000 -5.979 0.630 0.592
PA7 C5 C CR56 0.000 -6.255 1.961 0.236
PA7 N7 N NRD5 0.000 -5.096 2.506 -0.203
PA7 C8 C CR15 0.000 -4.147 1.618 -0.136
PA7 H8 H H 0.000 -3.117 1.787 -0.424
PA7 N3 N NRD6 0.000 -6.961 -0.130 1.064
PA7 C2 C CR16 0.000 -8.180 0.350 1.189
PA7 H3 H H 0.000 -8.958 -0.297 1.573
PA7 N1 N NRD6 0.000 -8.489 1.592 0.864
PA7 C6 C CR6 0.000 -7.572 2.428 0.387
PA7 N6 N NH2 0.000 -7.906 3.728 0.048
PA7 HN62 H H 0.000 -8.859 4.061 0.158
PA7 HN61 H H 0.000 -7.202 4.363 -0.315
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
PA7 "O5'" n/a "C5'" START
PA7 "C5'" "O5'" "C4'" .
PA7 "N5'" "C5'" C51 .
PA7 "H5'" "N5'" . .
PA7 C51 "N5'" C52 .
PA7 H511 C51 . .
PA7 H512 C51 . .
PA7 C52 C51 C53 .
PA7 H521 C52 . .
PA7 H522 C52 . .
PA7 C53 C52 H531 .
PA7 H533 C53 . .
PA7 H532 C53 . .
PA7 H531 C53 . .
PA7 "C4'" "C5'" "C3'" .
PA7 "H4'" "C4'" . .
PA7 "C3'" "C4'" "C2'" .
PA7 "H3'" "C3'" . .
PA7 "O3'" "C3'" H2 .
PA7 H2 "O3'" . .
PA7 "C2'" "C3'" "C1'" .
PA7 "H2'" "C2'" . .
PA7 "O2'" "C2'" H1 .
PA7 H1 "O2'" . .
PA7 "C1'" "C2'" N9 .
PA7 "H1'" "C1'" . .
PA7 "O4'" "C1'" . .
PA7 N9 "C1'" C4 .
PA7 C4 N9 N3 .
PA7 C5 C4 N7 .
PA7 N7 C5 C8 .
PA7 C8 N7 H8 .
PA7 H8 C8 . .
PA7 N3 C4 C2 .
PA7 C2 N3 N1 .
PA7 H3 C2 . .
PA7 N1 C2 C6 .
PA7 C6 N1 N6 .
PA7 N6 C6 HN61 .
PA7 HN62 N6 . .
PA7 HN61 N6 . END
PA7 "C4'" "O4'" . ADD
PA7 N9 C8 . ADD
PA7 C5 C6 . 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
PA7 "C5'" "O5'" double 1.220 0.020
PA7 "N5'" "C5'" single 1.330 0.020
PA7 "C4'" "C5'" single 1.500 0.020
PA7 C51 "N5'" single 1.450 0.020
PA7 "H5'" "N5'" single 1.010 0.020
PA7 C52 C51 single 1.524 0.020
PA7 H511 C51 single 1.092 0.020
PA7 H512 C51 single 1.092 0.020
PA7 C53 C52 single 1.513 0.020
PA7 H521 C52 single 1.092 0.020
PA7 H522 C52 single 1.092 0.020
PA7 H531 C53 single 1.059 0.020
PA7 H532 C53 single 1.059 0.020
PA7 H533 C53 single 1.059 0.020
PA7 "C4'" "O4'" single 1.426 0.020
PA7 "C3'" "C4'" single 1.524 0.020
PA7 "H4'" "C4'" single 1.099 0.020
PA7 "O4'" "C1'" single 1.426 0.020
PA7 "O3'" "C3'" single 1.432 0.020
PA7 "C2'" "C3'" single 1.524 0.020
PA7 "H3'" "C3'" single 1.099 0.020
PA7 H2 "O3'" single 0.967 0.020
PA7 "O2'" "C2'" single 1.432 0.020
PA7 "C1'" "C2'" single 1.524 0.020
PA7 "H2'" "C2'" single 1.099 0.020
PA7 H1 "O2'" single 0.967 0.020
PA7 N9 "C1'" single 1.485 0.020
PA7 "H1'" "C1'" single 1.099 0.020
PA7 N9 C8 single 1.337 0.020
PA7 C4 N9 single 1.337 0.020
PA7 C8 N7 double 1.350 0.020
PA7 H8 C8 single 1.083 0.020
PA7 N7 C5 single 1.350 0.020
PA7 C5 C6 single 1.490 0.020
PA7 C5 C4 double 1.490 0.020
PA7 N6 C6 single 1.355 0.020
PA7 C6 N1 double 1.350 0.020
PA7 HN61 N6 single 1.010 0.020
PA7 HN62 N6 single 1.010 0.020
PA7 N1 C2 single 1.337 0.020
PA7 C2 N3 double 1.337 0.020
PA7 H3 C2 single 1.083 0.020
PA7 N3 C4 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
PA7 "O5'" "C5'" "N5'" 123.000 3.000
PA7 "O5'" "C5'" "C4'" 120.500 3.000
PA7 "N5'" "C5'" "C4'" 116.500 3.000
PA7 "C5'" "N5'" "H5'" 120.000 3.000
PA7 "C5'" "N5'" C51 121.500 3.000
PA7 "H5'" "N5'" C51 118.500 3.000
PA7 "N5'" C51 H511 109.470 3.000
PA7 "N5'" C51 H512 109.470 3.000
PA7 "N5'" C51 C52 112.000 3.000
PA7 H511 C51 H512 107.900 3.000
PA7 H511 C51 C52 109.470 3.000
PA7 H512 C51 C52 109.470 3.000
PA7 C51 C52 H521 109.470 3.000
PA7 C51 C52 H522 109.470 3.000
PA7 C51 C52 C53 111.000 3.000
PA7 H521 C52 H522 107.900 3.000
PA7 H521 C52 C53 109.470 3.000
PA7 H522 C52 C53 109.470 3.000
PA7 C52 C53 H533 109.470 3.000
PA7 C52 C53 H532 109.470 3.000
PA7 C52 C53 H531 109.470 3.000
PA7 H533 C53 H532 109.470 3.000
PA7 H533 C53 H531 109.470 3.000
PA7 H532 C53 H531 109.470 3.000
PA7 "C5'" "C4'" "H4'" 108.810 3.000
PA7 "C5'" "C4'" "C3'" 109.470 3.000
PA7 "C5'" "C4'" "O4'" 109.470 3.000
PA7 "H4'" "C4'" "C3'" 108.340 3.000
PA7 "H4'" "C4'" "O4'" 109.470 3.000
PA7 "C3'" "C4'" "O4'" 109.470 3.000
PA7 "C4'" "C3'" "H3'" 108.340 3.000
PA7 "C4'" "C3'" "O3'" 109.470 3.000
PA7 "C4'" "C3'" "C2'" 111.000 3.000
PA7 "H3'" "C3'" "O3'" 109.470 3.000
PA7 "H3'" "C3'" "C2'" 108.340 3.000
PA7 "O3'" "C3'" "C2'" 109.470 3.000
PA7 "C3'" "O3'" H2 109.470 3.000
PA7 "C3'" "C2'" "H2'" 108.340 3.000
PA7 "C3'" "C2'" "O2'" 109.470 3.000
PA7 "C3'" "C2'" "C1'" 111.000 3.000
PA7 "H2'" "C2'" "O2'" 109.470 3.000
PA7 "H2'" "C2'" "C1'" 108.340 3.000
PA7 "O2'" "C2'" "C1'" 109.470 3.000
PA7 "C2'" "O2'" H1 109.470 3.000
PA7 "C2'" "C1'" "H1'" 108.340 3.000
PA7 "C2'" "C1'" "O4'" 109.470 3.000
PA7 "C2'" "C1'" N9 109.470 3.000
PA7 "H1'" "C1'" "O4'" 109.470 3.000
PA7 "H1'" "C1'" N9 109.470 3.000
PA7 "O4'" "C1'" N9 109.470 3.000
PA7 "C1'" "O4'" "C4'" 111.800 3.000
PA7 "C1'" N9 C4 126.000 3.000
PA7 "C1'" N9 C8 126.000 3.000
PA7 C4 N9 C8 108.000 3.000
PA7 N9 C4 C5 108.000 3.000
PA7 N9 C4 N3 132.000 3.000
PA7 C5 C4 N3 120.000 3.000
PA7 C4 C5 N7 108.000 3.000
PA7 C4 C5 C6 120.000 3.000
PA7 N7 C5 C6 132.000 3.000
PA7 C5 N7 C8 108.000 3.000
PA7 N7 C8 H8 126.000 3.000
PA7 N7 C8 N9 108.000 3.000
PA7 H8 C8 N9 126.000 3.000
PA7 C4 N3 C2 120.000 3.000
PA7 N3 C2 H3 120.000 3.000
PA7 N3 C2 N1 120.000 3.000
PA7 H3 C2 N1 120.000 3.000
PA7 C2 N1 C6 120.000 3.000
PA7 N1 C6 N6 120.000 3.000
PA7 N1 C6 C5 120.000 3.000
PA7 N6 C6 C5 120.000 3.000
PA7 C6 N6 HN62 120.000 3.000
PA7 C6 N6 HN61 120.000 3.000
PA7 HN62 N6 HN61 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
PA7 CONST_1 "O5'" "C5'" "N5'" C51 0.000 0.000 0
PA7 var_1 "C5'" "N5'" C51 C52 179.998 20.000 3
PA7 var_2 "N5'" C51 C52 C53 179.986 20.000 3
PA7 var_3 C51 C52 C53 H531 60.006 20.000 3
PA7 var_4 "O5'" "C5'" "C4'" "C3'" 112.786 20.000 3
PA7 var_5 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
PA7 var_6 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
PA7 var_7 "C4'" "C3'" "O3'" H2 -67.237 20.000 1
PA7 var_8 "C4'" "C3'" "C2'" "C1'" 30.000 20.000 3
PA7 var_9 "C3'" "C2'" "O2'" H1 -65.102 20.000 1
PA7 var_10 "C3'" "C2'" "C1'" N9 120.000 20.000 3
PA7 var_11 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
PA7 var_12 "C2'" "C1'" N9 C4 85.339 20.000 1
PA7 CONST_2 "C1'" N9 C8 N7 180.000 0.000 0
PA7 CONST_3 "C1'" N9 C4 N3 0.000 0.000 0
PA7 CONST_4 N9 C4 C5 N7 0.000 0.000 0
PA7 CONST_5 C4 C5 C6 N1 0.000 0.000 0
PA7 CONST_6 C4 C5 N7 C8 0.000 0.000 0
PA7 CONST_7 C5 N7 C8 N9 0.000 0.000 0
PA7 CONST_8 N9 C4 N3 C2 180.000 0.000 0
PA7 CONST_9 C4 N3 C2 N1 0.000 0.000 0
PA7 CONST_10 N3 C2 N1 C6 0.000 0.000 0
PA7 CONST_11 C2 N1 C6 N6 180.000 0.000 0
PA7 CONST_12 N1 C6 N6 HN61 179.951 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
PA7 chir_01 "C4'" "C5'" "O4'" "C3'" negativ
PA7 chir_02 "C3'" "C4'" "O3'" "C2'" negativ
PA7 chir_03 "C2'" "C3'" "O2'" "C1'" negativ
PA7 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
PA7 plan-1 "C5'" 0.020
PA7 plan-1 "O5'" 0.020
PA7 plan-1 "N5'" 0.020
PA7 plan-1 "C4'" 0.020
PA7 plan-1 "H5'" 0.020
PA7 plan-2 "N5'" 0.020
PA7 plan-2 "C5'" 0.020
PA7 plan-2 C51 0.020
PA7 plan-2 "H5'" 0.020
PA7 plan-3 N9 0.020
PA7 plan-3 "C1'" 0.020
PA7 plan-3 C8 0.020
PA7 plan-3 C4 0.020
PA7 plan-3 N7 0.020
PA7 plan-3 H8 0.020
PA7 plan-3 C5 0.020
PA7 plan-3 C6 0.020
PA7 plan-3 N1 0.020
PA7 plan-3 C2 0.020
PA7 plan-3 N3 0.020
PA7 plan-3 N6 0.020
PA7 plan-3 H3 0.020
PA7 plan-3 HN62 0.020
PA7 plan-3 HN61 0.020
PA7 plan-4 N6 0.020
PA7 plan-4 C6 0.020
PA7 plan-4 HN61 0.020
PA7 plan-4 HN62 0.020
# ------------------------------------------------------
|
