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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
PCD PCD '(MOLYBDOPTERIN-CYTOSINE DINUCLEOTIDE' non-polymer 72 48 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PCD
#
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
PCD OM1 O O 0.000 0.000 0.000 0.000
PCD MO MO MO 0.000 1.563 -0.610 0.048
PCD "S8'" S S2 0.000 1.261 -2.711 -1.155
PCD OM2 O O 0.000 1.633 -1.576 1.442
PCD OR1 O O 0.000 3.072 0.870 0.908
PCD HR12 H H 0.000 3.514 0.289 1.517
PCD HR11 H H 0.000 3.191 1.688 1.377
PCD "S7'" S S2 0.000 2.272 0.040 -2.060
PCD "C7'" C C 0.000 1.795 -1.119 -3.316
PCD "C8'" C C 0.000 1.253 -2.293 -2.894
PCD "C6'" C CH1 0.000 1.934 -0.877 -4.810
PCD "H6'" H H 0.000 2.914 -0.418 -5.003
PCD "N5'" N NH1 0.000 0.880 0.157 -4.991
PCD "H5'" H H 0.000 0.448 0.715 -4.269
PCD C4A C CR6 0.000 0.605 0.200 -6.373
PCD "C4'" C CR6 0.000 -0.192 1.221 -6.832
PCD "O4'" O OH1 0.000 -0.786 2.238 -6.120
PCD "H4'" H H 0.000 -1.289 2.806 -6.721
PCD "N3'" N NRD6 0.000 -0.632 1.542 -8.073
PCD "C2'" C CR6 0.000 -0.226 0.719 -9.079
PCD "N2'" N NH2 0.000 -0.369 0.598 -10.417
PCD "H2'1" H H 0.000 0.079 -0.163 -10.905
PCD "H2'2" H H 0.000 -0.924 1.270 -10.927
PCD "N1'" N NRD6 0.000 0.576 -0.370 -8.818
PCD C4B C CR6 0.000 0.922 -0.548 -7.536
PCD "N8'" N NH1 0.000 1.715 -1.555 -6.933
PCD "H8'" H H 0.000 2.379 -1.945 -7.586
PCD C7 C CH1 0.000 1.826 -2.173 -5.629
PCD H7 H H 0.000 2.700 -2.832 -5.527
PCD "O9'" O O2 0.000 0.602 -2.775 -5.208
PCD "C9'" C CH1 0.000 0.653 -3.303 -3.885
PCD "H9'" H H 0.000 1.267 -4.213 -3.885
PCD C10 C CH2 0.000 -0.763 -3.670 -3.581
PCD H102 H H 0.000 -1.311 -2.739 -3.420
PCD H101 H H 0.000 -0.754 -4.251 -2.656
PCD O3B O O2 0.000 -1.387 -4.414 -4.597
PCD PB P P 0.000 -2.133 -5.753 -4.330
PCD O1B O OP -0.500 -2.303 -6.056 -2.888
PCD O2B O OP -0.500 -2.906 -5.988 -5.573
PCD O3A O O2 0.000 -0.871 -6.653 -4.696
PCD PA P P 0.000 -0.658 -8.176 -5.315
PCD O1A O OP -0.500 -1.395 -9.186 -4.517
PCD O2A O OP -0.500 0.759 -8.585 -5.160
PCD "O5'" O O2 0.000 -1.010 -8.320 -6.869
PCD "C5'" C CH2 0.000 -0.779 -7.093 -7.595
PCD "H5'2" H H 0.000 0.266 -6.815 -7.743
PCD "H5'1" H H 0.000 -1.341 -6.222 -7.251
PCD C4D C CH1 0.000 -1.380 -7.604 -8.943
PCD H4D H H 0.000 -1.357 -6.739 -9.621
PCD "C3'" C CH1 0.000 -2.900 -8.000 -8.818
PCD "H3'" H H 0.000 -3.435 -7.858 -7.869
PCD "O3'" O OH1 0.000 -3.538 -7.735 -10.035
PCD H3O1 H H 0.000 -3.883 -6.834 -10.020
PCD C2D C CH1 0.000 -2.565 -9.430 -9.323
PCD "H2'" H H 0.000 -2.345 -9.758 -8.297
PCD "O2'" O OH1 0.000 -3.604 -10.393 -9.431
PCD H2O1 H H 0.000 -4.431 -10.008 -9.113
PCD O4D O O2 0.000 -0.578 -8.611 -9.577
PCD "C1'" C CH1 0.000 -1.172 -9.885 -9.791
PCD "H1'" H H 0.000 -1.247 -10.001 -10.881
PCD N1 N NR6 0.000 -0.529 -11.092 -9.307
PCD C6 C CR16 0.000 -0.047 -11.100 -8.053
PCD H6 H H 0.000 -0.119 -10.223 -7.421
PCD C5 C CR16 0.000 0.536 -12.249 -7.600
PCD H5 H H 0.000 0.937 -12.279 -6.595
PCD C4 C CR6 0.000 0.634 -13.465 -8.462
PCD N4 N NH2 0.000 1.179 -14.582 -8.056
PCD H41 H H 0.000 1.218 -15.361 -8.683
PCD H42 H H 0.000 1.546 -14.636 -7.126
PCD N3 N NRD6 0.000 0.114 -13.300 -9.690
PCD C2 C CR6 0.000 -0.461 -12.166 -10.148
PCD O2 O O 0.000 -0.886 -12.218 -11.313
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
PCD OM1 n/a MO START
PCD MO OM1 "S7'" .
PCD "S8'" MO . .
PCD OM2 MO . .
PCD OR1 MO HR11 .
PCD HR12 OR1 . .
PCD HR11 OR1 . .
PCD "S7'" MO "C7'" .
PCD "C7'" "S7'" "C6'" .
PCD "C8'" "C7'" . .
PCD "C6'" "C7'" "N5'" .
PCD "H6'" "C6'" . .
PCD "N5'" "C6'" C4A .
PCD "H5'" "N5'" . .
PCD C4A "N5'" "C4'" .
PCD "C4'" C4A "N3'" .
PCD "O4'" "C4'" "H4'" .
PCD "H4'" "O4'" . .
PCD "N3'" "C4'" "C2'" .
PCD "C2'" "N3'" "N1'" .
PCD "N2'" "C2'" "H2'2" .
PCD "H2'1" "N2'" . .
PCD "H2'2" "N2'" . .
PCD "N1'" "C2'" C4B .
PCD C4B "N1'" "N8'" .
PCD "N8'" C4B C7 .
PCD "H8'" "N8'" . .
PCD C7 "N8'" "O9'" .
PCD H7 C7 . .
PCD "O9'" C7 "C9'" .
PCD "C9'" "O9'" C10 .
PCD "H9'" "C9'" . .
PCD C10 "C9'" O3B .
PCD H102 C10 . .
PCD H101 C10 . .
PCD O3B C10 PB .
PCD PB O3B O3A .
PCD O1B PB . .
PCD O2B PB . .
PCD O3A PB PA .
PCD PA O3A "O5'" .
PCD O1A PA . .
PCD O2A PA . .
PCD "O5'" PA "C5'" .
PCD "C5'" "O5'" C4D .
PCD "H5'2" "C5'" . .
PCD "H5'1" "C5'" . .
PCD C4D "C5'" O4D .
PCD H4D C4D . .
PCD "C3'" C4D C2D .
PCD "H3'" "C3'" . .
PCD "O3'" "C3'" H3O1 .
PCD H3O1 "O3'" . .
PCD C2D "C3'" "O2'" .
PCD "H2'" C2D . .
PCD "O2'" C2D H2O1 .
PCD H2O1 "O2'" . .
PCD O4D C4D "C1'" .
PCD "C1'" O4D N1 .
PCD "H1'" "C1'" . .
PCD N1 "C1'" C6 .
PCD C6 N1 C5 .
PCD H6 C6 . .
PCD C5 C6 C4 .
PCD H5 C5 . .
PCD C4 C5 N3 .
PCD N4 C4 H42 .
PCD H41 N4 . .
PCD H42 N4 . .
PCD N3 C4 C2 .
PCD C2 N3 O2 .
PCD O2 C2 . END
PCD N1 C2 . ADD
PCD "C1'" C2D . ADD
PCD "C9'" "C8'" . ADD
PCD "C8'" "S8'" . ADD
PCD "C6'" C7 . ADD
PCD C4A C4B . 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
PCD N1 C2 single 1.410 0.020
PCD C6 N1 single 1.337 0.020
PCD N1 "C1'" single 1.465 0.020
PCD C2 N3 single 1.350 0.020
PCD O2 C2 double 1.250 0.020
PCD N3 C4 double 1.350 0.020
PCD C4 C5 single 1.390 0.020
PCD N4 C4 single 1.355 0.020
PCD C5 C6 double 1.390 0.020
PCD H5 C5 single 1.083 0.020
PCD H6 C6 single 1.083 0.020
PCD H42 N4 single 1.010 0.020
PCD H41 N4 single 1.010 0.020
PCD "C1'" C2D single 1.524 0.020
PCD "C1'" O4D single 1.426 0.020
PCD "H1'" "C1'" single 1.099 0.020
PCD "O2'" C2D single 1.432 0.020
PCD C2D "C3'" single 1.524 0.020
PCD "H2'" C2D single 1.099 0.020
PCD H2O1 "O2'" single 0.967 0.020
PCD "C3'" C4D single 1.524 0.020
PCD "O3'" "C3'" single 1.432 0.020
PCD "H3'" "C3'" single 1.099 0.020
PCD O4D C4D single 1.426 0.020
PCD C4D "C5'" single 1.524 0.020
PCD H4D C4D single 1.099 0.020
PCD H3O1 "O3'" single 0.967 0.020
PCD "C5'" "O5'" single 1.426 0.020
PCD "H5'2" "C5'" single 1.092 0.020
PCD "H5'1" "C5'" single 1.092 0.020
PCD "O5'" PA single 1.610 0.020
PCD O1A PA deloc 1.510 0.020
PCD O2A PA deloc 1.510 0.020
PCD PA O3A single 1.610 0.020
PCD O3A PB single 1.610 0.020
PCD O1B PB deloc 1.510 0.020
PCD O2B PB deloc 1.510 0.020
PCD PB O3B single 1.610 0.020
PCD O3B C10 single 1.426 0.020
PCD C10 "C9'" single 1.524 0.020
PCD H102 C10 single 1.092 0.020
PCD H101 C10 single 1.092 0.020
PCD "C9'" "C8'" single 1.500 0.020
PCD "C9'" "O9'" single 1.426 0.020
PCD "H9'" "C9'" single 1.099 0.020
PCD "C8'" "S8'" single 1.665 0.020
PCD "C8'" "C7'" double 1.330 0.020
PCD "S8'" MO single 2.325 0.020
PCD "C7'" "S7'" single 1.665 0.020
PCD "C6'" "C7'" single 1.500 0.020
PCD "S7'" MO single 2.325 0.020
PCD "C6'" C7 single 1.524 0.020
PCD "N5'" "C6'" single 1.450 0.020
PCD "H6'" "C6'" single 1.099 0.020
PCD "O9'" C7 single 1.426 0.020
PCD C7 "N8'" single 1.450 0.020
PCD H7 C7 single 1.099 0.020
PCD C4A "N5'" single 1.350 0.020
PCD "H5'" "N5'" single 1.010 0.020
PCD C4A C4B double 1.487 0.020
PCD "C4'" C4A single 1.487 0.020
PCD "N8'" C4B single 1.350 0.020
PCD "H8'" "N8'" single 1.010 0.020
PCD C4B "N1'" single 1.350 0.020
PCD "N1'" "C2'" double 1.350 0.020
PCD "N2'" "C2'" single 1.355 0.020
PCD "C2'" "N3'" single 1.350 0.020
PCD "H2'2" "N2'" single 1.010 0.020
PCD "H2'1" "N2'" single 1.010 0.020
PCD "N3'" "C4'" double 1.350 0.020
PCD "O4'" "C4'" single 1.362 0.020
PCD "H4'" "O4'" single 0.967 0.020
PCD OR1 MO single 1.865 0.020
PCD OM2 MO double 1.865 0.020
PCD MO OM1 double 1.865 0.020
PCD HR11 OR1 single 1.040 0.020
PCD HR12 OR1 single 1.040 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
PCD OM1 MO "S8'" 90.000 3.000
PCD OM1 MO OM2 90.000 3.000
PCD OM1 MO OR1 90.000 3.000
PCD OM1 MO "S7'" 90.000 3.000
PCD "S8'" MO OM2 144.000 3.000
PCD "S8'" MO OR1 144.000 3.000
PCD OM2 MO OR1 72.000 3.000
PCD "S8'" MO "S7'" 72.000 3.000
PCD OM2 MO "S7'" 72.000 3.000
PCD OR1 MO "S7'" 144.000 3.000
PCD MO "S8'" "C8'" 106.184 3.000
PCD MO OR1 HR12 120.000 3.000
PCD MO OR1 HR11 120.000 3.000
PCD HR12 OR1 HR11 120.000 3.000
PCD MO "S7'" "C7'" 112.244 3.000
PCD "S7'" "C7'" "C8'" 120.000 3.000
PCD "S7'" "C7'" "C6'" 120.000 3.000
PCD "C8'" "C7'" "C6'" 120.000 3.000
PCD "C7'" "C8'" "C9'" 120.000 3.000
PCD "C7'" "C8'" "S8'" 120.000 3.000
PCD "C9'" "C8'" "S8'" 120.000 3.000
PCD "C7'" "C6'" "H6'" 108.810 3.000
PCD "C7'" "C6'" "N5'" 111.600 3.000
PCD "C7'" "C6'" C7 109.470 3.000
PCD "H6'" "C6'" "N5'" 108.550 3.000
PCD "H6'" "C6'" C7 108.340 3.000
PCD "N5'" "C6'" C7 110.000 3.000
PCD "C6'" "N5'" "H5'" 118.500 3.000
PCD "C6'" "N5'" C4A 120.000 3.000
PCD "H5'" "N5'" C4A 120.000 3.000
PCD "N5'" C4A "C4'" 120.000 3.000
PCD "N5'" C4A C4B 120.000 3.000
PCD "C4'" C4A C4B 120.000 3.000
PCD C4A "C4'" "O4'" 120.000 3.000
PCD C4A "C4'" "N3'" 120.000 3.000
PCD "O4'" "C4'" "N3'" 120.000 3.000
PCD "C4'" "O4'" "H4'" 109.470 3.000
PCD "C4'" "N3'" "C2'" 120.000 3.000
PCD "N3'" "C2'" "N2'" 120.000 3.000
PCD "N3'" "C2'" "N1'" 120.000 3.000
PCD "N2'" "C2'" "N1'" 120.000 3.000
PCD "C2'" "N2'" "H2'1" 120.000 3.000
PCD "C2'" "N2'" "H2'2" 120.000 3.000
PCD "H2'1" "N2'" "H2'2" 120.000 3.000
PCD "C2'" "N1'" C4B 120.000 3.000
PCD "N1'" C4B "N8'" 120.000 3.000
PCD "N1'" C4B C4A 120.000 3.000
PCD "N8'" C4B C4A 120.000 3.000
PCD C4B "N8'" "H8'" 120.000 3.000
PCD C4B "N8'" C7 120.000 3.000
PCD "H8'" "N8'" C7 118.500 3.000
PCD "N8'" C7 H7 108.550 3.000
PCD "N8'" C7 "O9'" 109.500 3.000
PCD "N8'" C7 "C6'" 110.000 3.000
PCD H7 C7 "O9'" 109.470 3.000
PCD H7 C7 "C6'" 108.340 3.000
PCD "O9'" C7 "C6'" 109.470 3.000
PCD C7 "O9'" "C9'" 111.800 3.000
PCD "O9'" "C9'" "H9'" 109.470 3.000
PCD "O9'" "C9'" C10 109.470 3.000
PCD "O9'" "C9'" "C8'" 109.470 3.000
PCD "H9'" "C9'" C10 108.340 3.000
PCD "H9'" "C9'" "C8'" 108.810 3.000
PCD C10 "C9'" "C8'" 109.470 3.000
PCD "C9'" C10 H102 109.470 3.000
PCD "C9'" C10 H101 109.470 3.000
PCD "C9'" C10 O3B 109.470 3.000
PCD H102 C10 H101 107.900 3.000
PCD H102 C10 O3B 109.470 3.000
PCD H101 C10 O3B 109.470 3.000
PCD C10 O3B PB 120.500 3.000
PCD O3B PB O1B 108.200 3.000
PCD O3B PB O2B 108.200 3.000
PCD O3B PB O3A 102.600 3.000
PCD O1B PB O2B 119.900 3.000
PCD O1B PB O3A 108.200 3.000
PCD O2B PB O3A 108.200 3.000
PCD PB O3A PA 120.500 3.000
PCD O3A PA O1A 108.200 3.000
PCD O3A PA O2A 108.200 3.000
PCD O3A PA "O5'" 102.600 3.000
PCD O1A PA O2A 119.900 3.000
PCD O1A PA "O5'" 108.200 3.000
PCD O2A PA "O5'" 108.200 3.000
PCD PA "O5'" "C5'" 120.500 3.000
PCD "O5'" "C5'" "H5'2" 109.470 3.000
PCD "O5'" "C5'" "H5'1" 109.470 3.000
PCD "O5'" "C5'" C4D 109.470 3.000
PCD "H5'2" "C5'" "H5'1" 107.900 3.000
PCD "H5'2" "C5'" C4D 109.470 3.000
PCD "H5'1" "C5'" C4D 109.470 3.000
PCD "C5'" C4D H4D 108.340 3.000
PCD "C5'" C4D "C3'" 111.000 3.000
PCD "C5'" C4D O4D 109.470 3.000
PCD H4D C4D "C3'" 108.340 3.000
PCD H4D C4D O4D 109.470 3.000
PCD "C3'" C4D O4D 109.470 3.000
PCD C4D "C3'" "H3'" 108.340 3.000
PCD C4D "C3'" "O3'" 109.470 3.000
PCD C4D "C3'" C2D 111.000 3.000
PCD "H3'" "C3'" "O3'" 109.470 3.000
PCD "H3'" "C3'" C2D 108.340 3.000
PCD "O3'" "C3'" C2D 109.470 3.000
PCD "C3'" "O3'" H3O1 109.470 3.000
PCD "C3'" C2D "H2'" 108.340 3.000
PCD "C3'" C2D "O2'" 109.470 3.000
PCD "C3'" C2D "C1'" 111.000 3.000
PCD "H2'" C2D "O2'" 109.470 3.000
PCD "H2'" C2D "C1'" 108.340 3.000
PCD "O2'" C2D "C1'" 109.470 3.000
PCD C2D "O2'" H2O1 109.470 3.000
PCD C4D O4D "C1'" 111.800 3.000
PCD O4D "C1'" "H1'" 109.470 3.000
PCD O4D "C1'" N1 109.470 3.000
PCD O4D "C1'" C2D 109.470 3.000
PCD "H1'" "C1'" N1 109.470 3.000
PCD "H1'" "C1'" C2D 108.340 3.000
PCD N1 "C1'" C2D 109.470 3.000
PCD "C1'" N1 C6 120.000 3.000
PCD "C1'" N1 C2 120.000 3.000
PCD C6 N1 C2 120.000 3.000
PCD N1 C6 H6 120.000 3.000
PCD N1 C6 C5 120.000 3.000
PCD H6 C6 C5 120.000 3.000
PCD C6 C5 H5 120.000 3.000
PCD C6 C5 C4 120.000 3.000
PCD H5 C5 C4 120.000 3.000
PCD C5 C4 N4 120.000 3.000
PCD C5 C4 N3 120.000 3.000
PCD N4 C4 N3 120.000 3.000
PCD C4 N4 H41 120.000 3.000
PCD C4 N4 H42 120.000 3.000
PCD H41 N4 H42 120.000 3.000
PCD C4 N3 C2 120.000 3.000
PCD N3 C2 O2 120.000 3.000
PCD N3 C2 N1 120.000 3.000
PCD O2 C2 N1 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
PCD var_1 "C8'" "S8'" MO "S7'" 0.000 20.000 1
PCD var_2 HR12 OR1 MO "S8'" 0.000 20.000 1
PCD var_3 "C7'" "S7'" MO "S8'" 0.000 20.000 1
PCD var_4 MO "S7'" "C7'" "C6'" 180.000 20.000 1
PCD var_5 "S7'" "C7'" "C8'" "C9'" 180.000 20.000 1
PCD var_6 "C7'" "C8'" "S8'" MO 30.000 20.000 1
PCD var_7 "S7'" "C7'" "C6'" "N5'" -60.000 20.000 3
PCD var_8 "C7'" "C6'" C7 "N8'" 180.000 20.000 3
PCD var_9 "C7'" "C6'" "N5'" C4A -150.000 20.000 3
PCD var_10 "C6'" "N5'" C4A "C4'" 180.000 20.000 1
PCD CONST_1 "N5'" C4A C4B "N1'" 180.000 0.000 0
PCD CONST_2 "N5'" C4A "C4'" "N3'" 180.000 0.000 0
PCD var_11 C4A "C4'" "O4'" "H4'" -179.986 20.000 1
PCD CONST_3 C4A "C4'" "N3'" "C2'" 0.000 0.000 0
PCD CONST_4 "C4'" "N3'" "C2'" "N1'" 0.000 0.000 0
PCD CONST_5 "N3'" "C2'" "N2'" "H2'2" 0.140 0.000 0
PCD CONST_6 "N3'" "C2'" "N1'" C4B 0.000 0.000 0
PCD CONST_7 "C2'" "N1'" C4B "N8'" 180.000 0.000 0
PCD var_12 "N1'" C4B "N8'" C7 -150.000 20.000 1
PCD var_13 C4B "N8'" C7 "O9'" 60.000 20.000 3
PCD var_14 "N8'" C7 "O9'" "C9'" 180.000 20.000 1
PCD var_15 C7 "O9'" "C9'" C10 180.000 20.000 1
PCD var_16 "O9'" "C9'" "C8'" "C7'" 0.000 20.000 3
PCD var_17 "O9'" "C9'" C10 O3B 48.242 20.000 3
PCD var_18 "C9'" C10 O3B PB 128.849 20.000 1
PCD var_19 C10 O3B PB O3A -95.295 20.000 1
PCD var_20 O3B PB O3A PA -151.094 20.000 1
PCD var_21 PB O3A PA "O5'" 72.379 20.000 1
PCD var_22 O3A PA "O5'" "C5'" 29.965 20.000 1
PCD var_23 PA "O5'" "C5'" C4D -173.842 20.000 1
PCD var_24 "O5'" "C5'" C4D O4D -69.345 20.000 3
PCD var_25 "C5'" C4D "C3'" C2D -120.000 20.000 3
PCD var_26 C4D "C3'" "O3'" H3O1 -90.383 20.000 1
PCD var_27 C4D "C3'" C2D "O2'" 180.000 20.000 3
PCD var_28 "C3'" C2D "O2'" H2O1 -2.810 20.000 1
PCD var_29 "C5'" C4D O4D "C1'" 120.000 20.000 1
PCD var_30 C4D O4D "C1'" N1 -120.000 20.000 1
PCD var_31 O4D "C1'" C2D "C3'" 0.000 20.000 3
PCD var_32 O4D "C1'" N1 C6 45.884 20.000 1
PCD CONST_8 "C1'" N1 C2 N3 180.000 0.000 0
PCD CONST_9 "C1'" N1 C6 C5 180.000 0.000 0
PCD CONST_10 N1 C6 C5 C4 0.000 0.000 0
PCD CONST_11 C6 C5 C4 N3 0.000 0.000 0
PCD CONST_12 C5 C4 N4 H42 0.295 0.000 0
PCD CONST_13 C5 C4 N3 C2 0.000 0.000 0
PCD CONST_14 C4 N3 C2 O2 180.000 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
_chem_comp_chir.atom_id_4
_chem_comp_chir.atom_id_5
_chem_comp_chir.atom_id_6
_chem_comp_chir.atom_id_7
_chem_comp_chir.atom_id_8
PCD chir_01 "C1'" N1 C2D O4D negativ
. . . . .
PCD chir_02 C2D "C1'" "O2'" "C3'" positiv
. . . . .
PCD chir_03 "C3'" C2D C4D "O3'" negativ
. . . . .
PCD chir_04 C4D "C3'" O4D "C5'" positiv
. . . . .
PCD chir_05 "C9'" C10 "C8'" "O9'" positiv
. . . . .
PCD chir_06 "C6'" "C7'" C7 "N5'" negativ
. . . . .
PCD chir_07 C7 "C6'" "O9'" "N8'" negativ
. . . . .
PCD chir_08 MO . . "S8'" cross5
"S7'" OM2 OR1 . .
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
PCD plan-1 N1 0.020
PCD plan-1 C2 0.020
PCD plan-1 C6 0.020
PCD plan-1 "C1'" 0.020
PCD plan-1 N3 0.020
PCD plan-1 C4 0.020
PCD plan-1 C5 0.020
PCD plan-1 O2 0.020
PCD plan-1 N4 0.020
PCD plan-1 H5 0.020
PCD plan-1 H6 0.020
PCD plan-1 H41 0.020
PCD plan-1 H42 0.020
PCD plan-2 N4 0.020
PCD plan-2 C4 0.020
PCD plan-2 H42 0.020
PCD plan-2 H41 0.020
PCD plan-3 "C8'" 0.020
PCD plan-3 "C9'" 0.020
PCD plan-3 "S8'" 0.020
PCD plan-3 "C7'" 0.020
PCD plan-4 "C7'" 0.020
PCD plan-4 "C8'" 0.020
PCD plan-4 "S7'" 0.020
PCD plan-4 "C6'" 0.020
PCD plan-5 "N5'" 0.020
PCD plan-5 "C6'" 0.020
PCD plan-5 C4A 0.020
PCD plan-5 "H5'" 0.020
PCD plan-6 C4A 0.020
PCD plan-6 "N5'" 0.020
PCD plan-6 C4B 0.020
PCD plan-6 "C4'" 0.020
PCD plan-6 "N1'" 0.020
PCD plan-6 "C2'" 0.020
PCD plan-6 "N3'" 0.020
PCD plan-6 "N8'" 0.020
PCD plan-6 "N2'" 0.020
PCD plan-6 "O4'" 0.020
PCD plan-6 "H5'" 0.020
PCD plan-6 "H8'" 0.020
PCD plan-6 "H2'1" 0.020
PCD plan-6 "H2'2" 0.020
PCD plan-7 "N8'" 0.020
PCD plan-7 C7 0.020
PCD plan-7 C4B 0.020
PCD plan-7 "H8'" 0.020
PCD plan-8 "N2'" 0.020
PCD plan-8 "C2'" 0.020
PCD plan-8 "H2'2" 0.020
PCD plan-8 "H2'1" 0.020
# ------------------------------------------------------
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