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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
AD0 AD0 'DIGALACTURONIC ACID ' non-polymer 41 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AD0
#
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
AD0 OAP O OC -0.500 0.000 0.000 0.000
AD0 "C6'" C C 0.000 -0.580 -0.025 -1.108
AD0 "O6'" O OC -0.500 -0.011 -0.264 -2.196
AD0 "C5'" C CH1 0.000 -2.039 0.230 -1.320
AD0 "H5'" H H 0.000 -2.499 -0.653 -1.786
AD0 "O5'" O O2 0.000 -2.593 0.420 -0.018
AD0 "C1'" C CH1 0.000 -4.008 0.634 -0.038
AD0 "H1'" H H 0.000 -4.339 0.818 0.994
AD0 "O1'" O OH1 0.000 -4.709 -0.507 -0.531
AD0 HD H H 0.000 -5.531 -0.221 -0.952
AD0 "C4'" C CH1 0.000 -2.270 1.450 -2.208
AD0 "H4'" H H 0.000 -1.877 1.255 -3.216
AD0 "C3'" C CH1 0.000 -3.770 1.751 -2.287
AD0 "H3'" H H 0.000 -4.275 0.934 -2.820
AD0 "O3'" O OH1 0.000 -3.959 2.966 -3.007
AD0 HF H H 0.000 -3.489 3.681 -2.557
AD0 "C2'" C CH1 0.000 -4.356 1.870 -0.876
AD0 "H2'" H H 0.000 -3.932 2.759 -0.390
AD0 "O2'" O OH1 0.000 -5.771 2.008 -0.934
AD0 HE H H 0.000 -6.039 2.190 -1.844
AD0 O1 O O2 0.000 -1.594 2.572 -1.634
AD0 C1 C CH1 0.000 -0.627 3.110 -2.532
AD0 H1 H H 0.000 0.125 2.339 -2.753
AD0 O5 O O2 0.000 -1.251 3.514 -3.753
AD0 C5 C CH1 0.000 -0.365 4.077 -4.712
AD0 H5 H H 0.000 -0.995 4.487 -5.514
AD0 C6 C C 0.000 0.469 2.993 -5.336
AD0 O60 O OC -0.500 0.467 1.793 -4.984
AD0 O6 O OC -0.500 1.173 3.456 -6.261
AD0 C4 C CH1 0.000 0.424 5.254 -4.137
AD0 H4 H H 0.000 -0.291 6.073 -3.975
AD0 O4 O OH1 0.000 1.383 5.720 -5.076
AD0 HC H H 0.000 1.758 6.554 -4.764
AD0 C3 C CH1 0.000 1.075 4.954 -2.781
AD0 H3 H H 0.000 1.419 5.896 -2.331
AD0 O3 O OH1 0.000 2.188 4.078 -2.932
AD0 HB H H 0.000 1.883 3.162 -2.890
AD0 C2 C CH1 0.000 0.063 4.297 -1.846
AD0 H2 H H 0.000 0.579 3.944 -0.942
AD0 O2 O OH1 0.000 -0.914 5.272 -1.481
AD0 HA H H 0.000 -0.655 6.134 -1.833
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
AD0 OAP n/a "C6'" START
AD0 "C6'" OAP "C5'" .
AD0 "O6'" "C6'" . .
AD0 "C5'" "C6'" "C4'" .
AD0 "H5'" "C5'" . .
AD0 "O5'" "C5'" "C1'" .
AD0 "C1'" "O5'" "O1'" .
AD0 "H1'" "C1'" . .
AD0 "O1'" "C1'" HD .
AD0 HD "O1'" . .
AD0 "C4'" "C5'" O1 .
AD0 "H4'" "C4'" . .
AD0 "C3'" "C4'" "C2'" .
AD0 "H3'" "C3'" . .
AD0 "O3'" "C3'" HF .
AD0 HF "O3'" . .
AD0 "C2'" "C3'" "O2'" .
AD0 "H2'" "C2'" . .
AD0 "O2'" "C2'" HE .
AD0 HE "O2'" . .
AD0 O1 "C4'" C1 .
AD0 C1 O1 O5 .
AD0 H1 C1 . .
AD0 O5 C1 C5 .
AD0 C5 O5 C4 .
AD0 H5 C5 . .
AD0 C6 C5 O6 .
AD0 O60 C6 . .
AD0 O6 C6 . .
AD0 C4 C5 C3 .
AD0 H4 C4 . .
AD0 O4 C4 HC .
AD0 HC O4 . .
AD0 C3 C4 C2 .
AD0 H3 C3 . .
AD0 O3 C3 HB .
AD0 HB O3 . .
AD0 C2 C3 O2 .
AD0 H2 C2 . .
AD0 O2 C2 HA .
AD0 HA O2 . END
AD0 C1 C2 . ADD
AD0 "C1'" "C2'" . 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
AD0 C1 C2 single 1.524 0.020
AD0 C2 C3 single 1.524 0.020
AD0 C3 C4 single 1.524 0.020
AD0 C4 C5 single 1.524 0.020
AD0 C6 C5 single 1.500 0.020
AD0 C1 O1 single 1.426 0.020
AD0 O2 C2 single 1.432 0.020
AD0 O3 C3 single 1.432 0.020
AD0 O4 C4 single 1.432 0.020
AD0 C5 O5 single 1.426 0.020
AD0 O5 C1 single 1.426 0.020
AD0 O6 C6 deloc 1.250 0.020
AD0 O60 C6 deloc 1.250 0.020
AD0 "C1'" "C2'" single 1.524 0.020
AD0 "C2'" "C3'" single 1.524 0.020
AD0 O1 "C4'" single 1.426 0.020
AD0 "C3'" "C4'" single 1.524 0.020
AD0 "C4'" "C5'" single 1.524 0.020
AD0 "C5'" "C6'" single 1.500 0.020
AD0 "O1'" "C1'" single 1.432 0.020
AD0 "O2'" "C2'" single 1.432 0.020
AD0 "O3'" "C3'" single 1.432 0.020
AD0 "C1'" "O5'" single 1.426 0.020
AD0 "O5'" "C5'" single 1.426 0.020
AD0 "O6'" "C6'" deloc 1.250 0.020
AD0 "C6'" OAP deloc 1.250 0.020
AD0 H1 C1 single 1.099 0.020
AD0 H2 C2 single 1.099 0.020
AD0 H3 C3 single 1.099 0.020
AD0 HA O2 single 0.967 0.020
AD0 H4 C4 single 1.099 0.020
AD0 HB O3 single 0.967 0.020
AD0 H5 C5 single 1.099 0.020
AD0 HC O4 single 0.967 0.020
AD0 "H4'" "C4'" single 1.099 0.020
AD0 "H1'" "C1'" single 1.099 0.020
AD0 "H2'" "C2'" single 1.099 0.020
AD0 HD "O1'" single 0.967 0.020
AD0 "H3'" "C3'" single 1.099 0.020
AD0 HE "O2'" single 0.967 0.020
AD0 HF "O3'" single 0.967 0.020
AD0 "H5'" "C5'" single 1.099 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
AD0 OAP "C6'" "O6'" 123.000 3.000
AD0 OAP "C6'" "C5'" 118.500 3.000
AD0 "O6'" "C6'" "C5'" 118.500 3.000
AD0 "C6'" "C5'" "H5'" 108.810 3.000
AD0 "C6'" "C5'" "O5'" 109.470 3.000
AD0 "C6'" "C5'" "C4'" 109.470 3.000
AD0 "H5'" "C5'" "O5'" 109.470 3.000
AD0 "H5'" "C5'" "C4'" 108.340 3.000
AD0 "O5'" "C5'" "C4'" 109.470 3.000
AD0 "C5'" "O5'" "C1'" 111.800 3.000
AD0 "O5'" "C1'" "H1'" 109.470 3.000
AD0 "O5'" "C1'" "O1'" 109.470 3.000
AD0 "O5'" "C1'" "C2'" 109.470 3.000
AD0 "H1'" "C1'" "O1'" 109.470 3.000
AD0 "H1'" "C1'" "C2'" 108.340 3.000
AD0 "O1'" "C1'" "C2'" 109.470 3.000
AD0 "C1'" "O1'" HD 109.470 3.000
AD0 "C5'" "C4'" "H4'" 108.340 3.000
AD0 "C5'" "C4'" "C3'" 111.000 3.000
AD0 "C5'" "C4'" O1 109.470 3.000
AD0 "H4'" "C4'" "C3'" 108.340 3.000
AD0 "H4'" "C4'" O1 109.470 3.000
AD0 "C3'" "C4'" O1 109.470 3.000
AD0 "C4'" "C3'" "H3'" 108.340 3.000
AD0 "C4'" "C3'" "O3'" 109.470 3.000
AD0 "C4'" "C3'" "C2'" 111.000 3.000
AD0 "H3'" "C3'" "O3'" 109.470 3.000
AD0 "H3'" "C3'" "C2'" 108.340 3.000
AD0 "O3'" "C3'" "C2'" 109.470 3.000
AD0 "C3'" "O3'" HF 109.470 3.000
AD0 "C3'" "C2'" "H2'" 108.340 3.000
AD0 "C3'" "C2'" "O2'" 109.470 3.000
AD0 "C3'" "C2'" "C1'" 111.000 3.000
AD0 "H2'" "C2'" "O2'" 109.470 3.000
AD0 "H2'" "C2'" "C1'" 108.340 3.000
AD0 "O2'" "C2'" "C1'" 109.470 3.000
AD0 "C2'" "O2'" HE 109.470 3.000
AD0 "C4'" O1 C1 111.800 3.000
AD0 O1 C1 H1 109.470 3.000
AD0 O1 C1 O5 109.470 3.000
AD0 O1 C1 C2 109.470 3.000
AD0 H1 C1 O5 109.470 3.000
AD0 H1 C1 C2 108.340 3.000
AD0 O5 C1 C2 109.470 3.000
AD0 C1 O5 C5 111.800 3.000
AD0 O5 C5 H5 109.470 3.000
AD0 O5 C5 C6 109.470 3.000
AD0 O5 C5 C4 109.470 3.000
AD0 H5 C5 C6 108.810 3.000
AD0 H5 C5 C4 108.340 3.000
AD0 C6 C5 C4 109.470 3.000
AD0 C5 C6 O60 118.500 3.000
AD0 C5 C6 O6 118.500 3.000
AD0 O60 C6 O6 123.000 3.000
AD0 C5 C4 H4 108.340 3.000
AD0 C5 C4 O4 109.470 3.000
AD0 C5 C4 C3 111.000 3.000
AD0 H4 C4 O4 109.470 3.000
AD0 H4 C4 C3 108.340 3.000
AD0 O4 C4 C3 109.470 3.000
AD0 C4 O4 HC 109.470 3.000
AD0 C4 C3 H3 108.340 3.000
AD0 C4 C3 O3 109.470 3.000
AD0 C4 C3 C2 111.000 3.000
AD0 H3 C3 O3 109.470 3.000
AD0 H3 C3 C2 108.340 3.000
AD0 O3 C3 C2 109.470 3.000
AD0 C3 O3 HB 109.470 3.000
AD0 C3 C2 H2 108.340 3.000
AD0 C3 C2 O2 109.470 3.000
AD0 C3 C2 C1 111.000 3.000
AD0 H2 C2 O2 109.470 3.000
AD0 H2 C2 C1 108.340 3.000
AD0 O2 C2 C1 109.470 3.000
AD0 C2 O2 HA 109.470 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
AD0 var_1 OAP "C6'" "C5'" "C4'" 118.165 20.000 3
AD0 var_2 "C6'" "C5'" "O5'" "C1'" 180.000 20.000 1
AD0 var_3 "C5'" "O5'" "C1'" "O1'" 60.000 20.000 1
AD0 var_4 "O5'" "C1'" "C2'" "C3'" 60.000 20.000 3
AD0 var_5 "O5'" "C1'" "O1'" HD -151.232 20.000 1
AD0 var_6 "C6'" "C5'" "C4'" O1 -60.000 20.000 3
AD0 var_7 "C5'" "C4'" "C3'" "C2'" 60.000 20.000 3
AD0 var_8 "C4'" "C3'" "O3'" HF -58.894 20.000 1
AD0 var_9 "C4'" "C3'" "C2'" "O2'" 180.000 20.000 3
AD0 var_10 "C3'" "C2'" "O2'" HE -12.245 20.000 1
AD0 var_11 "C5'" "C4'" O1 C1 120.567 20.000 1
AD0 var_12 "C4'" O1 C1 O5 58.614 20.000 1
AD0 var_13 O1 C1 C2 C3 180.000 20.000 3
AD0 var_14 O1 C1 O5 C5 180.000 20.000 1
AD0 var_15 C1 O5 C5 C4 -60.000 20.000 1
AD0 var_16 O5 C5 C6 O6 174.422 20.000 3
AD0 var_17 O5 C5 C4 C3 60.000 20.000 3
AD0 var_18 C5 C4 O4 HC 169.924 20.000 1
AD0 var_19 C5 C4 C3 C2 -60.000 20.000 3
AD0 var_20 C4 C3 O3 HB -88.182 20.000 1
AD0 var_21 C4 C3 C2 O2 -60.000 20.000 3
AD0 var_22 C3 C2 O2 HA -5.912 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
AD0 chir_01 C1 C2 O1 O5 negativ
AD0 chir_02 C2 C1 C3 O2 negativ
AD0 chir_03 C3 C2 C4 O3 positiv
AD0 chir_04 C4 C3 C5 O4 positiv
AD0 chir_05 C5 C4 C6 O5 negativ
AD0 chir_06 "C1'" "C2'" "O1'" "O5'" negativ
AD0 chir_07 "C2'" "C1'" "C3'" "O2'" negativ
AD0 chir_08 "C3'" "C2'" "C4'" "O3'" positiv
AD0 chir_09 "C4'" O1 "C3'" "C5'" positiv
AD0 chir_10 "C5'" "C4'" "C6'" "O5'" 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
AD0 plan-1 C6 0.020
AD0 plan-1 C5 0.020
AD0 plan-1 O6 0.020
AD0 plan-1 O60 0.020
AD0 plan-2 "C6'" 0.020
AD0 plan-2 "C5'" 0.020
AD0 plan-2 "O6'" 0.020
AD0 plan-2 OAP 0.020
# ------------------------------------------------------
|
