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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
T48 T48 '. ' non-polymer 37 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_T48
#
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
T48 O4 O O 0.000 0.000 0.000 0.000
T48 C4 C CR6 0.000 -1.205 -0.013 0.170
T48 N3 N NR16 0.000 -2.037 0.360 -0.823
T48 H3 H H 0.000 -1.648 0.660 -1.740
T48 C2 C CR6 0.000 -3.369 0.347 -0.634
T48 O2 O O 0.000 -4.107 0.689 -1.538
T48 C5 C CR6 0.000 -1.747 -0.426 1.410
T48 C5M C CH3 0.000 -0.839 -0.851 2.536
T48 H5M3 H H 0.000 -0.992 -0.218 3.371
T48 H5M2 H H 0.000 -1.057 -1.851 2.807
T48 H5M1 H H 0.000 0.170 -0.782 2.221
T48 C6 C CR16 0.000 -3.086 -0.429 1.573
T48 H6 H H 0.000 -3.518 -0.738 2.517
T48 N1 N NR6 0.000 -3.897 -0.041 0.541
T48 "C1'" C CH1 0.000 -5.351 -0.044 0.717
T48 "H1'" H H 0.000 -5.619 -0.371 1.732
T48 "C2'" C CH2 0.000 -5.944 1.354 0.419
T48 "H2'1" H H 0.000 -5.441 1.842 -0.418
T48 "H2'2" H H 0.000 -5.910 2.008 1.293
T48 "C3'" C CH1 0.000 -7.412 1.070 0.045
T48 "H3'" H H 0.000 -7.734 1.748 -0.758
T48 "O3'" O OH1 0.000 -8.251 1.236 1.190
T48 HA H H 0.000 -8.192 2.149 1.502
T48 C C CH1 0.000 -6.030 -0.942 -0.346
T48 H H H 0.000 -5.517 -0.847 -1.313
T48 O O OH1 0.000 -6.049 -2.307 0.077
T48 HB H H 0.000 -5.142 -2.639 0.133
T48 "C4'" C CH1 0.000 -7.468 -0.387 -0.444
T48 "H4'" H H 0.000 -8.140 -0.972 0.199
T48 "C5'" C CH2 0.000 -7.955 -0.436 -1.892
T48 "H5'1" H H 0.000 -7.964 -1.472 -2.236
T48 "H5'2" H H 0.000 -7.281 0.149 -2.521
T48 "O5'" O O2 0.000 -9.274 0.106 -1.971
T48 P P P 0.000 -9.721 0.024 -3.515
T48 O3P O OP -0.666 -11.118 0.585 -3.667
T48 O1P O OP -0.666 -9.705 -1.420 -3.968
T48 O2P O OP -0.666 -8.759 0.827 -4.362
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
T48 O4 n/a C4 START
T48 C4 O4 C5 .
T48 N3 C4 C2 .
T48 H3 N3 . .
T48 C2 N3 O2 .
T48 O2 C2 . .
T48 C5 C4 C6 .
T48 C5M C5 H5M1 .
T48 H5M3 C5M . .
T48 H5M2 C5M . .
T48 H5M1 C5M . .
T48 C6 C5 N1 .
T48 H6 C6 . .
T48 N1 C6 "C1'" .
T48 "C1'" N1 C .
T48 "H1'" "C1'" . .
T48 "C2'" "C1'" "C3'" .
T48 "H2'1" "C2'" . .
T48 "H2'2" "C2'" . .
T48 "C3'" "C2'" "O3'" .
T48 "H3'" "C3'" . .
T48 "O3'" "C3'" HA .
T48 HA "O3'" . .
T48 C "C1'" "C4'" .
T48 H C . .
T48 O C HB .
T48 HB O . .
T48 "C4'" C "C5'" .
T48 "H4'" "C4'" . .
T48 "C5'" "C4'" "O5'" .
T48 "H5'1" "C5'" . .
T48 "H5'2" "C5'" . .
T48 "O5'" "C5'" P .
T48 P "O5'" O2P .
T48 O3P P . .
T48 O1P P . .
T48 O2P P . END
T48 "C4'" "C3'" . ADD
T48 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
T48 O3P P deloc 1.510 0.020
T48 O1P P deloc 1.510 0.020
T48 O2P P deloc 1.510 0.020
T48 P "O5'" single 1.610 0.020
T48 "O5'" "C5'" single 1.426 0.020
T48 "C5'" "C4'" single 1.524 0.020
T48 "H5'1" "C5'" single 1.092 0.020
T48 "H5'2" "C5'" single 1.092 0.020
T48 "C4'" "C3'" single 1.524 0.020
T48 "C4'" C single 1.524 0.020
T48 "H4'" "C4'" single 1.099 0.020
T48 "O3'" "C3'" single 1.432 0.020
T48 "C3'" "C2'" single 1.524 0.020
T48 "H3'" "C3'" single 1.099 0.020
T48 HA "O3'" single 0.967 0.020
T48 "C2'" "C1'" single 1.524 0.020
T48 "H2'1" "C2'" single 1.092 0.020
T48 "H2'2" "C2'" single 1.092 0.020
T48 "C1'" N1 single 1.465 0.020
T48 C "C1'" single 1.524 0.020
T48 "H1'" "C1'" single 1.099 0.020
T48 N1 C2 single 1.410 0.020
T48 N1 C6 single 1.337 0.020
T48 O2 C2 double 1.250 0.020
T48 C2 N3 single 1.337 0.020
T48 N3 C4 single 1.337 0.020
T48 H3 N3 single 1.040 0.020
T48 C4 O4 double 1.250 0.020
T48 C5 C4 single 1.487 0.020
T48 C5M C5 single 1.506 0.020
T48 C6 C5 double 1.390 0.020
T48 H5M1 C5M single 1.059 0.020
T48 H5M2 C5M single 1.059 0.020
T48 H5M3 C5M single 1.059 0.020
T48 O C single 1.432 0.020
T48 H C single 1.099 0.020
T48 H6 C6 single 1.083 0.020
T48 HB O 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
T48 O4 C4 N3 120.000 3.000
T48 O4 C4 C5 120.000 3.000
T48 N3 C4 C5 120.000 3.000
T48 C4 N3 H3 120.000 3.000
T48 C4 N3 C2 120.000 3.000
T48 H3 N3 C2 120.000 3.000
T48 N3 C2 O2 120.000 3.000
T48 N3 C2 N1 120.000 3.000
T48 O2 C2 N1 120.000 3.000
T48 C4 C5 C5M 120.000 3.000
T48 C4 C5 C6 120.000 3.000
T48 C5M C5 C6 120.000 3.000
T48 C5 C5M H5M3 109.470 3.000
T48 C5 C5M H5M2 109.470 3.000
T48 C5 C5M H5M1 109.470 3.000
T48 H5M3 C5M H5M2 109.470 3.000
T48 H5M3 C5M H5M1 109.470 3.000
T48 H5M2 C5M H5M1 109.470 3.000
T48 C5 C6 H6 120.000 3.000
T48 C5 C6 N1 120.000 3.000
T48 H6 C6 N1 120.000 3.000
T48 C6 N1 "C1'" 120.000 3.000
T48 C6 N1 C2 120.000 3.000
T48 "C1'" N1 C2 120.000 3.000
T48 N1 "C1'" "H1'" 109.470 3.000
T48 N1 "C1'" "C2'" 109.470 3.000
T48 N1 "C1'" C 109.470 3.000
T48 "H1'" "C1'" "C2'" 108.340 3.000
T48 "H1'" "C1'" C 108.340 3.000
T48 "C2'" "C1'" C 111.000 3.000
T48 "C1'" "C2'" "H2'1" 109.470 3.000
T48 "C1'" "C2'" "H2'2" 109.470 3.000
T48 "C1'" "C2'" "C3'" 111.000 3.000
T48 "H2'1" "C2'" "H2'2" 107.900 3.000
T48 "H2'1" "C2'" "C3'" 109.470 3.000
T48 "H2'2" "C2'" "C3'" 109.470 3.000
T48 "C2'" "C3'" "H3'" 108.340 3.000
T48 "C2'" "C3'" "O3'" 109.470 3.000
T48 "C2'" "C3'" "C4'" 111.000 3.000
T48 "H3'" "C3'" "O3'" 109.470 3.000
T48 "H3'" "C3'" "C4'" 108.340 3.000
T48 "O3'" "C3'" "C4'" 109.470 3.000
T48 "C3'" "O3'" HA 109.470 3.000
T48 "C1'" C H 108.340 3.000
T48 "C1'" C O 109.470 3.000
T48 "C1'" C "C4'" 111.000 3.000
T48 H C O 109.470 3.000
T48 H C "C4'" 108.340 3.000
T48 O C "C4'" 109.470 3.000
T48 C O HB 109.470 3.000
T48 C "C4'" "H4'" 108.340 3.000
T48 C "C4'" "C5'" 111.000 3.000
T48 C "C4'" "C3'" 111.000 3.000
T48 "H4'" "C4'" "C5'" 108.340 3.000
T48 "H4'" "C4'" "C3'" 108.340 3.000
T48 "C5'" "C4'" "C3'" 111.000 3.000
T48 "C4'" "C5'" "H5'1" 109.470 3.000
T48 "C4'" "C5'" "H5'2" 109.470 3.000
T48 "C4'" "C5'" "O5'" 109.470 3.000
T48 "H5'1" "C5'" "H5'2" 107.900 3.000
T48 "H5'1" "C5'" "O5'" 109.470 3.000
T48 "H5'2" "C5'" "O5'" 109.470 3.000
T48 "C5'" "O5'" P 120.500 3.000
T48 "O5'" P O3P 108.200 3.000
T48 "O5'" P O1P 108.200 3.000
T48 "O5'" P O2P 108.200 3.000
T48 O3P P O1P 119.900 3.000
T48 O3P P O2P 119.900 3.000
T48 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
T48 CONST_1 O4 C4 N3 C2 180.000 0.000 0
T48 CONST_2 C4 N3 C2 O2 180.000 0.000 0
T48 CONST_3 O4 C4 C5 C6 180.000 0.000 0
T48 var_1 C4 C5 C5M H5M1 -0.297 20.000 1
T48 CONST_4 C4 C5 C6 N1 0.000 0.000 0
T48 CONST_5 C5 C6 N1 "C1'" 180.000 0.000 0
T48 CONST_6 C6 N1 C2 N3 0.000 0.000 0
T48 var_2 C6 N1 "C1'" C -122.602 20.000 1
T48 var_3 N1 "C1'" "C2'" "C3'" 150.000 20.000 3
T48 var_4 "C1'" "C2'" "C3'" "O3'" 90.000 20.000 3
T48 var_5 "C2'" "C3'" "O3'" HA 61.404 20.000 1
T48 var_6 N1 "C1'" C "C4'" -150.000 20.000 3
T48 var_7 "C1'" C O HB -65.084 20.000 1
T48 var_8 "C1'" C "C4'" "C5'" 150.000 20.000 3
T48 var_9 C "C4'" "C3'" "C2'" 0.000 20.000 3
T48 var_10 C "C4'" "C5'" "O5'" -178.804 20.000 3
T48 var_11 "C4'" "C5'" "O5'" P 179.995 20.000 1
T48 var_12 "C5'" "O5'" P O2P -59.990 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
T48 chir_01 "C4'" "C5'" "C3'" C positiv
T48 chir_02 "C3'" "C4'" "O3'" "C2'" negativ
T48 chir_03 "C1'" "C2'" N1 C positiv
T48 chir_04 C "C4'" "C1'" O 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
T48 plan-1 N1 0.020
T48 plan-1 "C1'" 0.020
T48 plan-1 C2 0.020
T48 plan-1 C6 0.020
T48 plan-1 N3 0.020
T48 plan-1 C4 0.020
T48 plan-1 C5 0.020
T48 plan-1 O2 0.020
T48 plan-1 H3 0.020
T48 plan-1 O4 0.020
T48 plan-1 C5M 0.020
T48 plan-1 H6 0.020
# ------------------------------------------------------
|
