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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
CTN CTN '4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)' non-polymer 30 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CTN
#
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
CTN O2 O O 0.000 0.000 0.000 0.000
CTN C2 C CR6 0.000 -0.049 -0.417 -1.146
CTN N3 N NRD6 0.000 1.082 -0.623 -1.816
CTN C4 C CR6 0.000 1.057 -1.076 -3.063
CTN N4 N NH2 0.000 2.233 -1.285 -3.747
CTN HN42 H H 0.000 2.218 -1.631 -4.700
CTN HN41 H H 0.000 3.125 -1.094 -3.304
CTN C5 C CR16 0.000 -0.181 -1.336 -3.686
CTN H5 H H 0.000 -0.218 -1.698 -4.706
CTN C6 C CR16 0.000 -1.322 -1.127 -2.989
CTN H6 H H 0.000 -2.285 -1.328 -3.442
CTN N1 N NR6 0.000 -1.246 -0.661 -1.710
CTN "C1'" C CH1 0.000 -2.474 -0.425 -0.947
CTN "H1'" H H 0.000 -3.356 -0.576 -1.585
CTN "O4'" O O2 0.000 -2.475 0.910 -0.397
CTN "C2'" C CH1 0.000 -2.532 -1.361 0.282
CTN "H2'" H H 0.000 -1.521 -1.675 0.574
CTN "O2'" O OH1 0.000 -3.352 -2.500 0.012
CTN H1 H H 0.000 -3.424 -3.041 0.810
CTN "C3'" C CH1 0.000 -3.167 -0.485 1.388
CTN "H3'" H H 0.000 -2.472 -0.364 2.230
CTN "O3'" O OH1 0.000 -4.399 -1.057 1.833
CTN H2 H H 0.000 -4.811 -0.468 2.479
CTN "C4'" C CH1 0.000 -3.420 0.872 0.695
CTN "H4'" H H 0.000 -4.449 0.920 0.311
CTN "C5'" C CH2 0.000 -3.159 2.025 1.666
CTN "H5'1" H H 0.000 -2.113 2.006 1.980
CTN "H5'2" H H 0.000 -3.803 1.916 2.541
CTN "O5'" O OH1 0.000 -3.440 3.267 1.018
CTN "H5'" H H 0.000 -3.276 3.995 1.633
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
CTN O2 n/a C2 START
CTN C2 O2 N1 .
CTN N3 C2 C4 .
CTN C4 N3 C5 .
CTN N4 C4 HN41 .
CTN HN42 N4 . .
CTN HN41 N4 . .
CTN C5 C4 C6 .
CTN H5 C5 . .
CTN C6 C5 H6 .
CTN H6 C6 . .
CTN N1 C2 "C1'" .
CTN "C1'" N1 "C2'" .
CTN "H1'" "C1'" . .
CTN "O4'" "C1'" . .
CTN "C2'" "C1'" "C3'" .
CTN "H2'" "C2'" . .
CTN "O2'" "C2'" H1 .
CTN H1 "O2'" . .
CTN "C3'" "C2'" "C4'" .
CTN "H3'" "C3'" . .
CTN "O3'" "C3'" H2 .
CTN H2 "O3'" . .
CTN "C4'" "C3'" "C5'" .
CTN "H4'" "C4'" . .
CTN "C5'" "C4'" "O5'" .
CTN "H5'1" "C5'" . .
CTN "H5'2" "C5'" . .
CTN "O5'" "C5'" "H5'" .
CTN "H5'" "O5'" . END
CTN "C4'" "O4'" . ADD
CTN N1 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
CTN "O5'" "C5'" single 1.432 0.020
CTN "H5'" "O5'" single 0.967 0.020
CTN "C5'" "C4'" single 1.524 0.020
CTN "H5'1" "C5'" single 1.092 0.020
CTN "H5'2" "C5'" single 1.092 0.020
CTN "C4'" "O4'" single 1.426 0.020
CTN "C4'" "C3'" single 1.524 0.020
CTN "H4'" "C4'" single 1.099 0.020
CTN "O4'" "C1'" single 1.426 0.020
CTN "C1'" N1 single 1.465 0.020
CTN "C2'" "C1'" single 1.524 0.020
CTN "H1'" "C1'" single 1.099 0.020
CTN N1 C6 single 1.337 0.020
CTN N1 C2 single 1.410 0.020
CTN C6 C5 double 1.390 0.020
CTN H6 C6 single 1.083 0.020
CTN C5 C4 single 1.390 0.020
CTN H5 C5 single 1.083 0.020
CTN C4 N3 double 1.350 0.020
CTN N4 C4 single 1.355 0.020
CTN N3 C2 single 1.350 0.020
CTN C2 O2 double 1.250 0.020
CTN HN41 N4 single 1.010 0.020
CTN HN42 N4 single 1.010 0.020
CTN "O2'" "C2'" single 1.432 0.020
CTN "C3'" "C2'" single 1.524 0.020
CTN "H2'" "C2'" single 1.099 0.020
CTN H1 "O2'" single 0.967 0.020
CTN "O3'" "C3'" single 1.432 0.020
CTN "H3'" "C3'" single 1.099 0.020
CTN H2 "O3'" 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
CTN O2 C2 N3 120.000 3.000
CTN O2 C2 N1 120.000 3.000
CTN N3 C2 N1 120.000 3.000
CTN C2 N3 C4 120.000 3.000
CTN N3 C4 N4 120.000 3.000
CTN N3 C4 C5 120.000 3.000
CTN N4 C4 C5 120.000 3.000
CTN C4 N4 HN42 120.000 3.000
CTN C4 N4 HN41 120.000 3.000
CTN HN42 N4 HN41 120.000 3.000
CTN C4 C5 H5 120.000 3.000
CTN C4 C5 C6 120.000 3.000
CTN H5 C5 C6 120.000 3.000
CTN C5 C6 H6 120.000 3.000
CTN C5 C6 N1 120.000 3.000
CTN H6 C6 N1 120.000 3.000
CTN C2 N1 "C1'" 120.000 3.000
CTN C2 N1 C6 120.000 3.000
CTN "C1'" N1 C6 120.000 3.000
CTN N1 "C1'" "H1'" 109.470 3.000
CTN N1 "C1'" "O4'" 109.470 3.000
CTN N1 "C1'" "C2'" 109.470 3.000
CTN "H1'" "C1'" "O4'" 109.470 3.000
CTN "H1'" "C1'" "C2'" 108.340 3.000
CTN "O4'" "C1'" "C2'" 109.470 3.000
CTN "C1'" "O4'" "C4'" 111.800 3.000
CTN "C1'" "C2'" "H2'" 108.340 3.000
CTN "C1'" "C2'" "O2'" 109.470 3.000
CTN "C1'" "C2'" "C3'" 111.000 3.000
CTN "H2'" "C2'" "O2'" 109.470 3.000
CTN "H2'" "C2'" "C3'" 108.340 3.000
CTN "O2'" "C2'" "C3'" 109.470 3.000
CTN "C2'" "O2'" H1 109.470 3.000
CTN "C2'" "C3'" "H3'" 108.340 3.000
CTN "C2'" "C3'" "O3'" 109.470 3.000
CTN "C2'" "C3'" "C4'" 111.000 3.000
CTN "H3'" "C3'" "O3'" 109.470 3.000
CTN "H3'" "C3'" "C4'" 108.340 3.000
CTN "O3'" "C3'" "C4'" 109.470 3.000
CTN "C3'" "O3'" H2 109.470 3.000
CTN "C3'" "C4'" "H4'" 108.340 3.000
CTN "C3'" "C4'" "C5'" 111.000 3.000
CTN "C3'" "C4'" "O4'" 109.470 3.000
CTN "H4'" "C4'" "C5'" 108.340 3.000
CTN "H4'" "C4'" "O4'" 109.470 3.000
CTN "C5'" "C4'" "O4'" 109.470 3.000
CTN "C4'" "C5'" "H5'1" 109.470 3.000
CTN "C4'" "C5'" "H5'2" 109.470 3.000
CTN "C4'" "C5'" "O5'" 109.470 3.000
CTN "H5'1" "C5'" "H5'2" 107.900 3.000
CTN "H5'1" "C5'" "O5'" 109.470 3.000
CTN "H5'2" "C5'" "O5'" 109.470 3.000
CTN "C5'" "O5'" "H5'" 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
CTN CONST_1 O2 C2 N3 C4 180.000 0.000 0
CTN CONST_2 C2 N3 C4 C5 0.000 0.000 0
CTN CONST_3 N3 C4 N4 HN41 -0.063 0.000 0
CTN CONST_4 N3 C4 C5 C6 0.000 0.000 0
CTN CONST_5 C4 C5 C6 N1 0.000 0.000 0
CTN CONST_6 O2 C2 N1 "C1'" 0.000 0.000 0
CTN CONST_7 C2 N1 C6 C5 0.000 0.000 0
CTN var_1 C2 N1 "C1'" "C2'" -63.481 20.000 1
CTN var_2 N1 "C1'" "O4'" "C4'" -150.000 20.000 1
CTN var_3 N1 "C1'" "C2'" "C3'" 150.000 20.000 3
CTN var_4 "C1'" "C2'" "O2'" H1 -176.182 20.000 1
CTN var_5 "C1'" "C2'" "C3'" "C4'" 0.000 20.000 3
CTN var_6 "C2'" "C3'" "O3'" H2 -176.185 20.000 1
CTN var_7 "C2'" "C3'" "C4'" "C5'" -150.000 20.000 3
CTN var_8 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
CTN var_9 "C3'" "C4'" "C5'" "O5'" -178.122 20.000 3
CTN var_10 "C4'" "C5'" "O5'" "H5'" 179.960 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
CTN chir_01 "C4'" "C5'" "O4'" "C3'" negativ
CTN chir_02 "C1'" "O4'" N1 "C2'" negativ
CTN chir_03 "C2'" "C1'" "O2'" "C3'" positiv
CTN chir_04 "C3'" "C4'" "C2'" "O3'" 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
CTN plan-1 N1 0.020
CTN plan-1 "C1'" 0.020
CTN plan-1 C6 0.020
CTN plan-1 C2 0.020
CTN plan-1 C5 0.020
CTN plan-1 C4 0.020
CTN plan-1 N3 0.020
CTN plan-1 H6 0.020
CTN plan-1 H5 0.020
CTN plan-1 N4 0.020
CTN plan-1 O2 0.020
CTN plan-1 HN42 0.020
CTN plan-1 HN41 0.020
CTN plan-2 N4 0.020
CTN plan-2 C4 0.020
CTN plan-2 HN41 0.020
CTN plan-2 HN42 0.020
# ------------------------------------------------------
|
