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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
U2L U2L '. ' RNA 45 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_U2L
#
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
U2L OP3 O OP -0.666 0.000 0.000 0.000
U2L P P P 0.000 0.523 -0.307 1.386
U2L OP1 O OP -0.666 1.799 0.410 1.770
U2L OP2 O OP -0.666 0.612 -1.818 1.396
U2L "O5'" O O2 0.000 -0.743 -0.012 2.350
U2L "C5'" C CH2 0.000 -1.976 -0.647 2.059
U2L "H5'" H H 0.000 -1.852 -1.731 2.097
U2L "H5''" H H 0.000 -2.317 -0.355 1.064
U2L "C4'" C CH1 0.000 -3.003 -0.214 3.098
U2L "H4'" H H 0.000 -2.642 -0.465 4.105
U2L "C3'" C CH1 0.000 -4.379 -0.830 2.876
U2L "H3'" H H 0.000 -4.314 -1.841 2.449
U2L "C2'" C CH1 0.000 -5.014 0.152 1.915
U2L "H2'" H H 0.000 -4.647 -0.033 0.895
U2L "O2'" O OH1 0.000 -6.425 0.088 1.937
U2L "HO2'" H H 0.000 -6.786 0.840 1.449
U2L "C1'" C CH1 0.000 -4.481 1.481 2.422
U2L "H1'" H H 0.000 -5.148 1.872 3.203
U2L "O4'" O O2 0.000 -3.185 1.214 2.984
U2L N1 N NR6 0.000 -4.344 2.453 1.375
U2L C6 C CR16 0.000 -3.173 2.461 0.626
U2L H6 H H 0.000 -2.413 1.729 0.869
U2L C5 C CR6 0.000 -2.919 3.312 -0.377
U2L C7 C CH3 0.000 -1.651 3.303 -1.169
U2L H73 H H 0.000 -1.658 4.112 -1.851
U2L H72 H H 0.000 -0.827 3.399 -0.513
U2L H71 H H 0.000 -1.577 2.391 -1.701
U2L C4 C CR6 0.000 -3.952 4.324 -0.723
U2L N3 N NR16 0.000 -5.100 4.272 0.053
U2L H3 H H 0.000 -5.841 4.968 -0.168
U2L C2 C CR6 0.000 -5.369 3.385 1.101
U2L O2 O O 0.000 -6.431 3.437 1.723
U2L O4 O O 0.000 -3.782 5.134 -1.631
U2L "O3'" O O2 0.000 -5.071 -0.820 4.124
U2L "CA'" C CH2 0.000 -4.493 -1.733 5.042
U2L "HA'1" H H 0.000 -3.447 -1.471 5.211
U2L "HA'2" H H 0.000 -4.553 -2.746 4.640
U2L "CB'" C CH2 0.000 -5.251 -1.663 6.354
U2L "HB'1" H H 0.000 -4.823 -2.373 7.064
U2L "HB'2" H H 0.000 -6.302 -1.908 6.185
U2L "OC'" O O2 0.000 -5.149 -0.345 6.880
U2L "CD'" C CH3 0.000 -5.862 -0.215 8.101
U2L "HD'3" H H 0.000 -5.911 -1.156 8.582
U2L "HD'2" H H 0.000 -5.362 0.477 8.728
U2L "HD'1" H H 0.000 -6.842 0.132 7.901
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
U2L OP3 n/a P START
U2L P OP3 "O5'" .
U2L OP1 P . .
U2L OP2 P . .
U2L "O5'" P "C5'" .
U2L "C5'" "O5'" "C4'" .
U2L "H5'" "C5'" . .
U2L "H5''" "C5'" . .
U2L "C4'" "C5'" "C3'" .
U2L "H4'" "C4'" . .
U2L "C3'" "C4'" "O3'" .
U2L "H3'" "C3'" . .
U2L "C2'" "C3'" "C1'" .
U2L "H2'" "C2'" . .
U2L "O2'" "C2'" "HO2'" .
U2L "HO2'" "O2'" . .
U2L "C1'" "C2'" N1 .
U2L "H1'" "C1'" . .
U2L "O4'" "C1'" . .
U2L N1 "C1'" C6 .
U2L C6 N1 C5 .
U2L H6 C6 . .
U2L C5 C6 C4 .
U2L C7 C5 H71 .
U2L H73 C7 . .
U2L H72 C7 . .
U2L H71 C7 . .
U2L C4 C5 O4 .
U2L N3 C4 C2 .
U2L H3 N3 . .
U2L C2 N3 O2 .
U2L O2 C2 . .
U2L O4 C4 . .
U2L "O3'" "C3'" . END
U2L "CA'" "O3'" "CB'" .
U2L "HA'1" "CA'" . .
U2L "HA'2" "CA'" . .
U2L "CB'" "CA'" "OC'" .
U2L "HB'1" "CB'" . .
U2L "HB'2" "CB'" . .
U2L "OC'" "CB'" "CD'" .
U2L "CD'" "OC'" "HD'1" .
U2L "HD'3" "CD'" . .
U2L "HD'2" "CD'" . .
U2L "HD'1" "CD'" . .
U2L "C4'" "O4'" . ADD
U2L 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
U2L P OP3 deloc 1.510 0.020
U2L OP1 P deloc 1.510 0.020
U2L OP2 P deloc 1.510 0.020
U2L "O5'" P single 1.610 0.020
U2L "C5'" "O5'" single 1.426 0.020
U2L "C4'" "C5'" single 1.524 0.020
U2L "H5'" "C5'" single 1.092 0.020
U2L "H5''" "C5'" single 1.092 0.020
U2L "C4'" "O4'" single 1.426 0.020
U2L "C3'" "C4'" single 1.524 0.020
U2L "H4'" "C4'" single 1.099 0.020
U2L "O4'" "C1'" single 1.426 0.020
U2L "O3'" "C3'" single 1.426 0.020
U2L "C2'" "C3'" single 1.524 0.020
U2L "H3'" "C3'" single 1.099 0.020
U2L "CA'" "O3'" single 1.426 0.020
U2L "O2'" "C2'" single 1.432 0.020
U2L "C1'" "C2'" single 1.524 0.020
U2L "H2'" "C2'" single 1.099 0.020
U2L "HO2'" "O2'" single 0.967 0.020
U2L N1 "C1'" single 1.465 0.020
U2L "H1'" "C1'" single 1.099 0.020
U2L N1 C2 single 1.410 0.020
U2L C6 N1 single 1.337 0.020
U2L O2 C2 double 1.250 0.020
U2L C2 N3 single 1.337 0.020
U2L N3 C4 single 1.337 0.020
U2L H3 N3 single 1.040 0.020
U2L O4 C4 double 1.250 0.020
U2L C4 C5 single 1.487 0.020
U2L C5 C6 double 1.390 0.020
U2L C7 C5 single 1.506 0.020
U2L H6 C6 single 1.083 0.020
U2L "CB'" "CA'" single 1.524 0.020
U2L "HA'1" "CA'" single 1.092 0.020
U2L "HA'2" "CA'" single 1.092 0.020
U2L "OC'" "CB'" single 1.426 0.020
U2L "HB'1" "CB'" single 1.092 0.020
U2L "HB'2" "CB'" single 1.092 0.020
U2L "CD'" "OC'" single 1.426 0.020
U2L "HD'1" "CD'" single 1.059 0.020
U2L "HD'2" "CD'" single 1.059 0.020
U2L "HD'3" "CD'" single 1.059 0.020
U2L H71 C7 single 1.059 0.020
U2L H72 C7 single 1.059 0.020
U2L H73 C7 single 1.059 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
U2L OP3 P OP1 119.900 3.000
U2L OP3 P OP2 119.900 3.000
U2L OP3 P "O5'" 108.200 3.000
U2L OP1 P OP2 119.900 3.000
U2L OP1 P "O5'" 108.200 3.000
U2L OP2 P "O5'" 108.200 3.000
U2L P "O5'" "C5'" 120.500 3.000
U2L "O5'" "C5'" "H5'" 109.470 3.000
U2L "O5'" "C5'" "H5''" 109.470 3.000
U2L "O5'" "C5'" "C4'" 109.470 3.000
U2L "H5'" "C5'" "H5''" 107.900 3.000
U2L "H5'" "C5'" "C4'" 109.470 3.000
U2L "H5''" "C5'" "C4'" 109.470 3.000
U2L "C5'" "C4'" "H4'" 108.340 3.000
U2L "C5'" "C4'" "C3'" 111.000 3.000
U2L "C5'" "C4'" "O4'" 109.470 3.000
U2L "H4'" "C4'" "C3'" 108.340 3.000
U2L "H4'" "C4'" "O4'" 109.470 3.000
U2L "C3'" "C4'" "O4'" 109.470 3.000
U2L "C4'" "C3'" "H3'" 108.340 3.000
U2L "C4'" "C3'" "C2'" 111.000 3.000
U2L "C4'" "C3'" "O3'" 109.470 3.000
U2L "H3'" "C3'" "C2'" 108.340 3.000
U2L "H3'" "C3'" "O3'" 109.470 3.000
U2L "C2'" "C3'" "O3'" 109.470 3.000
U2L "C3'" "C2'" "H2'" 108.340 3.000
U2L "C3'" "C2'" "O2'" 109.470 3.000
U2L "C3'" "C2'" "C1'" 111.000 3.000
U2L "H2'" "C2'" "O2'" 109.470 3.000
U2L "H2'" "C2'" "C1'" 108.340 3.000
U2L "O2'" "C2'" "C1'" 109.470 3.000
U2L "C2'" "O2'" "HO2'" 109.470 3.000
U2L "C2'" "C1'" "H1'" 108.340 3.000
U2L "C2'" "C1'" "O4'" 109.470 3.000
U2L "C2'" "C1'" N1 109.470 3.000
U2L "H1'" "C1'" "O4'" 109.470 3.000
U2L "H1'" "C1'" N1 109.470 3.000
U2L "O4'" "C1'" N1 109.470 3.000
U2L "C1'" "O4'" "C4'" 111.800 3.000
U2L "C1'" N1 C6 120.000 3.000
U2L "C1'" N1 C2 120.000 3.000
U2L C6 N1 C2 120.000 3.000
U2L N1 C6 H6 120.000 3.000
U2L N1 C6 C5 120.000 3.000
U2L H6 C6 C5 120.000 3.000
U2L C6 C5 C7 120.000 3.000
U2L C6 C5 C4 120.000 3.000
U2L C7 C5 C4 120.000 3.000
U2L C5 C7 H73 109.470 3.000
U2L C5 C7 H72 109.470 3.000
U2L C5 C7 H71 109.470 3.000
U2L H73 C7 H72 109.470 3.000
U2L H73 C7 H71 109.470 3.000
U2L H72 C7 H71 109.470 3.000
U2L C5 C4 N3 120.000 3.000
U2L C5 C4 O4 120.000 3.000
U2L N3 C4 O4 120.000 3.000
U2L C4 N3 H3 120.000 3.000
U2L C4 N3 C2 120.000 3.000
U2L H3 N3 C2 120.000 3.000
U2L N3 C2 O2 120.000 3.000
U2L N3 C2 N1 120.000 3.000
U2L O2 C2 N1 120.000 3.000
U2L "C3'" "O3'" "CA'" 111.800 3.000
U2L "O3'" "CA'" "HA'1" 109.470 3.000
U2L "O3'" "CA'" "HA'2" 109.470 3.000
U2L "O3'" "CA'" "CB'" 109.470 3.000
U2L "HA'1" "CA'" "HA'2" 107.900 3.000
U2L "HA'1" "CA'" "CB'" 109.470 3.000
U2L "HA'2" "CA'" "CB'" 109.470 3.000
U2L "CA'" "CB'" "HB'1" 109.470 3.000
U2L "CA'" "CB'" "HB'2" 109.470 3.000
U2L "CA'" "CB'" "OC'" 109.470 3.000
U2L "HB'1" "CB'" "HB'2" 107.900 3.000
U2L "HB'1" "CB'" "OC'" 109.470 3.000
U2L "HB'2" "CB'" "OC'" 109.470 3.000
U2L "CB'" "OC'" "CD'" 111.800 3.000
U2L "OC'" "CD'" "HD'3" 109.470 3.000
U2L "OC'" "CD'" "HD'2" 109.470 3.000
U2L "OC'" "CD'" "HD'1" 109.470 3.000
U2L "HD'3" "CD'" "HD'2" 109.470 3.000
U2L "HD'3" "CD'" "HD'1" 109.470 3.000
U2L "HD'2" "CD'" "HD'1" 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
U2L var_1 OP3 P "O5'" "C5'" 53.194 20.000 1
U2L var_2 P "O5'" "C5'" "C4'" -179.986 20.000 1
U2L var_3 "O5'" "C5'" "C4'" "C3'" 179.497 20.000 3
U2L var_4 "C5'" "C4'" "O4'" "C1'" 120.000 20.000 1
U2L var_5 "C5'" "C4'" "C3'" "O3'" 150.000 20.000 3
U2L var_6 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
U2L var_7 "C3'" "C2'" "O2'" "HO2'" 168.831 20.000 1
U2L var_8 "C3'" "C2'" "C1'" N1 150.000 20.000 3
U2L var_9 "C2'" "C1'" "O4'" "C4'" 0.000 20.000 1
U2L var_10 "C2'" "C1'" N1 C6 -85.625 20.000 1
U2L CONST_1 "C1'" N1 C2 N3 180.000 0.000 0
U2L CONST_2 "C1'" N1 C6 C5 180.000 0.000 0
U2L CONST_3 N1 C6 C5 C4 0.000 0.000 0
U2L var_11 C6 C5 C7 H71 64.230 20.000 1
U2L CONST_4 C6 C5 C4 O4 180.000 0.000 0
U2L CONST_5 C5 C4 N3 C2 0.000 0.000 0
U2L CONST_6 C4 N3 C2 O2 180.000 0.000 0
U2L var_12 "C3'" "O3'" "CA'" "CB'" 179.044 20.000 1
U2L var_13 "O3'" "CA'" "CB'" "OC'" -60.887 20.000 3
U2L var_14 "CA'" "CB'" "OC'" "CD'" 179.024 20.000 1
U2L var_15 "CB'" "OC'" "CD'" "HD'1" -92.985 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
U2L chir_01 "C4'" "C5'" "O4'" "C3'" negativ
U2L chir_02 "C3'" "C4'" "O3'" "C2'" negativ
U2L chir_03 "C2'" "C3'" "O2'" "C1'" negativ
U2L chir_04 "C1'" "O4'" "C2'" N1 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
U2L plan-1 N1 0.020
U2L plan-1 "C1'" 0.020
U2L plan-1 C2 0.020
U2L plan-1 C6 0.020
U2L plan-1 N3 0.020
U2L plan-1 C4 0.020
U2L plan-1 C5 0.020
U2L plan-1 O2 0.020
U2L plan-1 H3 0.020
U2L plan-1 O4 0.020
U2L plan-1 C7 0.020
U2L plan-1 H6 0.020
# ------------------------------------------------------
|
