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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
T49 T49 '. ' non-polymer 34 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_T49
#
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
T49 O4 O O 0.000 0.000 0.000 0.000
T49 C4 C CR6 0.000 -1.177 -0.257 0.181
T49 N3 N NR16 0.000 -2.134 0.564 -0.298
T49 H3 H H 0.000 -1.866 1.421 -0.823
T49 C2 C CR6 0.000 -3.434 0.280 -0.098
T49 O2 O O 0.000 -4.285 1.032 -0.531
T49 C5 C CR6 0.000 -1.553 -1.425 0.885
T49 C5M C CH3 0.000 -0.504 -2.362 1.425
T49 H5M3 H H 0.000 -0.600 -2.430 2.478
T49 H5M2 H H 0.000 -0.633 -3.321 0.996
T49 H5M1 H H 0.000 0.458 -1.992 1.182
T49 C6 C CR16 0.000 -2.865 -1.685 1.071
T49 H6 H H 0.000 -3.172 -2.572 1.611
T49 N1 N NR6 0.000 -3.804 -0.823 0.573
T49 "C1'" C CH1 0.000 -5.227 -1.107 0.775
T49 "H1'" H H 0.000 -5.360 -2.047 1.329
T49 "C2'" C CH2 0.000 -5.915 0.059 1.511
T49 "H2'1" H H 0.000 -5.133 0.755 1.822
T49 "H2'2" H H 0.000 -6.403 -0.356 2.395
T49 "C3'" C CH1 0.000 -6.945 0.795 0.657
T49 "H3'" H H 0.000 -6.449 1.610 0.112
T49 "O3'" O OH1 0.000 -7.957 1.341 1.505
T49 HA H H 0.000 -7.558 1.976 2.115
T49 S S S2 0.000 -6.111 -1.173 -0.838
T49 "C4'" C CH1 0.000 -7.598 -0.180 -0.360
T49 "H4'" H H 0.000 -8.358 -0.809 0.124
T49 "C5'" C CH2 0.000 -8.180 0.570 -1.559
T49 "H5'1" H H 0.000 -7.383 1.117 -2.067
T49 "H5'2" H H 0.000 -8.940 1.273 -1.214
T49 "O5'" O O2 0.000 -8.770 -0.364 -2.465
T49 P P P 0.000 -9.358 0.491 -3.696
T49 O3P O OP -0.666 -8.234 1.251 -4.365
T49 O1P O OP -0.666 -10.000 -0.444 -4.698
T49 O2P O OP -0.666 -10.394 1.467 -3.183
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
T49 O4 n/a C4 START
T49 C4 O4 C5 .
T49 N3 C4 C2 .
T49 H3 N3 . .
T49 C2 N3 O2 .
T49 O2 C2 . .
T49 C5 C4 C6 .
T49 C5M C5 H5M1 .
T49 H5M3 C5M . .
T49 H5M2 C5M . .
T49 H5M1 C5M . .
T49 C6 C5 N1 .
T49 H6 C6 . .
T49 N1 C6 "C1'" .
T49 "C1'" N1 S .
T49 "H1'" "C1'" . .
T49 "C2'" "C1'" "C3'" .
T49 "H2'1" "C2'" . .
T49 "H2'2" "C2'" . .
T49 "C3'" "C2'" "O3'" .
T49 "H3'" "C3'" . .
T49 "O3'" "C3'" HA .
T49 HA "O3'" . .
T49 S "C1'" "C4'" .
T49 "C4'" S "C5'" .
T49 "H4'" "C4'" . .
T49 "C5'" "C4'" "O5'" .
T49 "H5'1" "C5'" . .
T49 "H5'2" "C5'" . .
T49 "O5'" "C5'" P .
T49 P "O5'" O2P .
T49 O3P P . .
T49 O1P P . .
T49 O2P P . END
T49 "C4'" "C3'" . ADD
T49 N1 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
T49 O3P P deloc 1.510 0.020
T49 O1P P deloc 1.510 0.020
T49 O2P P deloc 1.510 0.020
T49 P "O5'" single 1.610 0.020
T49 "O5'" "C5'" single 1.426 0.020
T49 "C5'" "C4'" single 1.524 0.020
T49 "H5'1" "C5'" single 1.092 0.020
T49 "H5'2" "C5'" single 1.092 0.020
T49 "C4'" "C3'" single 1.524 0.020
T49 "C4'" S single 1.765 0.020
T49 "H4'" "C4'" single 1.099 0.020
T49 "O3'" "C3'" single 1.432 0.020
T49 "C3'" "C2'" single 1.524 0.020
T49 "H3'" "C3'" single 1.099 0.020
T49 HA "O3'" single 0.967 0.020
T49 "C2'" "C1'" single 1.524 0.020
T49 "H2'1" "C2'" single 1.092 0.020
T49 "H2'2" "C2'" single 1.092 0.020
T49 "C1'" N1 single 1.465 0.020
T49 S "C1'" single 1.765 0.020
T49 "H1'" "C1'" single 1.099 0.020
T49 N1 C2 single 1.410 0.020
T49 N1 C6 single 1.337 0.020
T49 O2 C2 double 1.250 0.020
T49 C2 N3 single 1.337 0.020
T49 N3 C4 single 1.337 0.020
T49 H3 N3 single 1.040 0.020
T49 C4 O4 double 1.250 0.020
T49 C5 C4 single 1.487 0.020
T49 C5M C5 single 1.506 0.020
T49 C6 C5 double 1.390 0.020
T49 H5M1 C5M single 1.059 0.020
T49 H5M2 C5M single 1.059 0.020
T49 H5M3 C5M single 1.059 0.020
T49 H6 C6 single 1.083 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
T49 O4 C4 N3 120.000 3.000
T49 O4 C4 C5 120.000 3.000
T49 N3 C4 C5 120.000 3.000
T49 C4 N3 H3 120.000 3.000
T49 C4 N3 C2 120.000 3.000
T49 H3 N3 C2 120.000 3.000
T49 N3 C2 O2 120.000 3.000
T49 N3 C2 N1 120.000 3.000
T49 O2 C2 N1 120.000 3.000
T49 C4 C5 C5M 120.000 3.000
T49 C4 C5 C6 120.000 3.000
T49 C5M C5 C6 120.000 3.000
T49 C5 C5M H5M3 109.470 3.000
T49 C5 C5M H5M2 109.470 3.000
T49 C5 C5M H5M1 109.470 3.000
T49 H5M3 C5M H5M2 109.470 3.000
T49 H5M3 C5M H5M1 109.470 3.000
T49 H5M2 C5M H5M1 109.470 3.000
T49 C5 C6 H6 120.000 3.000
T49 C5 C6 N1 120.000 3.000
T49 H6 C6 N1 120.000 3.000
T49 C6 N1 "C1'" 120.000 3.000
T49 C6 N1 C2 120.000 3.000
T49 "C1'" N1 C2 120.000 3.000
T49 N1 "C1'" "H1'" 109.470 3.000
T49 N1 "C1'" "C2'" 109.470 3.000
T49 N1 "C1'" S 109.500 3.000
T49 "H1'" "C1'" "C2'" 108.340 3.000
T49 "H1'" "C1'" S 109.500 3.000
T49 "C2'" "C1'" S 109.500 3.000
T49 "C1'" "C2'" "H2'1" 109.470 3.000
T49 "C1'" "C2'" "H2'2" 109.470 3.000
T49 "C1'" "C2'" "C3'" 111.000 3.000
T49 "H2'1" "C2'" "H2'2" 107.900 3.000
T49 "H2'1" "C2'" "C3'" 109.470 3.000
T49 "H2'2" "C2'" "C3'" 109.470 3.000
T49 "C2'" "C3'" "H3'" 108.340 3.000
T49 "C2'" "C3'" "O3'" 109.470 3.000
T49 "C2'" "C3'" "C4'" 111.000 3.000
T49 "H3'" "C3'" "O3'" 109.470 3.000
T49 "H3'" "C3'" "C4'" 108.340 3.000
T49 "O3'" "C3'" "C4'" 109.470 3.000
T49 "C3'" "O3'" HA 109.470 3.000
T49 "C1'" S "C4'" 98.055 3.000
T49 S "C4'" "H4'" 109.500 3.000
T49 S "C4'" "C5'" 109.500 3.000
T49 S "C4'" "C3'" 109.500 3.000
T49 "H4'" "C4'" "C5'" 108.340 3.000
T49 "H4'" "C4'" "C3'" 108.340 3.000
T49 "C5'" "C4'" "C3'" 111.000 3.000
T49 "C4'" "C5'" "H5'1" 109.470 3.000
T49 "C4'" "C5'" "H5'2" 109.470 3.000
T49 "C4'" "C5'" "O5'" 109.470 3.000
T49 "H5'1" "C5'" "H5'2" 107.900 3.000
T49 "H5'1" "C5'" "O5'" 109.470 3.000
T49 "H5'2" "C5'" "O5'" 109.470 3.000
T49 "C5'" "O5'" P 120.500 3.000
T49 "O5'" P O3P 108.200 3.000
T49 "O5'" P O1P 108.200 3.000
T49 "O5'" P O2P 108.200 3.000
T49 O3P P O1P 119.900 3.000
T49 O3P P O2P 119.900 3.000
T49 O1P P O2P 119.900 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
T49 CONST_1 O4 C4 N3 C2 180.000 0.000 0
T49 CONST_2 C4 N3 C2 O2 180.000 0.000 0
T49 CONST_3 O4 C4 C5 C6 180.000 0.000 0
T49 var_1 C4 C5 C5M H5M1 -0.218 20.000 1
T49 CONST_4 C4 C5 C6 N1 0.000 0.000 0
T49 CONST_5 C5 C6 N1 "C1'" 180.000 0.000 0
T49 CONST_6 C6 N1 C2 N3 0.000 0.000 0
T49 var_2 C6 N1 "C1'" S -123.715 20.000 1
T49 var_3 N1 "C1'" "C2'" "C3'" 120.000 20.000 3
T49 var_4 "C1'" "C2'" "C3'" "O3'" 150.000 20.000 3
T49 var_5 "C2'" "C3'" "O3'" HA 61.499 20.000 1
T49 var_6 N1 "C1'" S "C4'" -150.000 20.000 1
T49 var_7 "C1'" S "C4'" "C5'" 150.000 20.000 1
T49 var_8 S "C4'" "C3'" "C2'" -30.000 20.000 3
T49 var_9 S "C4'" "C5'" "O5'" 69.659 20.000 3
T49 var_10 "C4'" "C5'" "O5'" P 179.998 20.000 1
T49 var_11 "C5'" "O5'" P O2P -60.049 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
T49 chir_01 "C4'" "C5'" "C3'" S positiv
T49 chir_02 "C3'" "C4'" "O3'" "C2'" negativ
T49 chir_03 "C1'" "C2'" N1 S 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
T49 plan-1 N1 0.020
T49 plan-1 "C1'" 0.020
T49 plan-1 C2 0.020
T49 plan-1 C6 0.020
T49 plan-1 N3 0.020
T49 plan-1 C4 0.020
T49 plan-1 C5 0.020
T49 plan-1 O2 0.020
T49 plan-1 H3 0.020
T49 plan-1 O4 0.020
T49 plan-1 C5M 0.020
T49 plan-1 H6 0.020
# ------------------------------------------------------
|
