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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
C2L C2L '. ' RNA 46 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C2L
#
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
C2L OP3 O OP -0.666 0.000 0.000 0.000
C2L P P P 0.000 0.523 -0.307 1.386
C2L OP1 O OP -0.666 1.799 0.410 1.770
C2L OP2 O OP -0.666 0.612 -1.818 1.396
C2L "O5'" O O2 0.000 -0.743 -0.012 2.350
C2L "C5'" C CH2 0.000 -1.976 -0.647 2.059
C2L "H5'" H H 0.000 -1.852 -1.731 2.097
C2L "H5''" H H 0.000 -2.317 -0.355 1.064
C2L "C4'" C CH1 0.000 -3.003 -0.214 3.098
C2L "H4'" H H 0.000 -2.642 -0.465 4.105
C2L "C3'" C CH1 0.000 -4.379 -0.830 2.876
C2L "H3'" H H 0.000 -4.314 -1.841 2.449
C2L "C2'" C CH1 0.000 -5.014 0.152 1.915
C2L "H2'" H H 0.000 -4.647 -0.033 0.895
C2L "O2'" O OH1 0.000 -6.425 0.088 1.937
C2L "HO2'" H H 0.000 -6.786 0.840 1.449
C2L "C1'" C CH1 0.000 -4.481 1.481 2.422
C2L "H1'" H H 0.000 -5.148 1.872 3.203
C2L "O4'" O O2 0.000 -3.185 1.214 2.984
C2L N1 N NR6 0.000 -4.344 2.453 1.375
C2L C6 C CR16 0.000 -3.177 2.464 0.626
C2L H6 H H 0.000 -2.410 1.736 0.859
C2L C5 C CR6 0.000 -2.951 3.326 -0.369
C2L C7 C CH3 0.000 -1.700 3.347 -1.183
C2L H73 H H 0.000 -1.947 3.497 -2.200
C2L H72 H H 0.000 -1.078 4.136 -0.848
C2L H71 H H 0.000 -1.194 2.425 -1.072
C2L C4 C CR6 0.000 -4.053 4.304 -0.637
C2L N4 N NH2 0.000 -3.914 5.234 -1.645
C2L H42 H H 0.000 -4.425 6.110 -1.609
C2L H41 H H 0.000 -3.300 5.052 -2.431
C2L N3 N NRD6 0.000 -5.159 4.300 0.065
C2L C2 C CR6 0.000 -5.360 3.394 1.088
C2L O2 O O 0.000 -6.409 3.412 1.734
C2L "O3'" O O2 0.000 -5.071 -0.820 4.124
C2L "CA'" C CH2 0.000 -4.493 -1.733 5.042
C2L "HA'1" H H 0.000 -3.447 -1.471 5.211
C2L "HA'2" H H 0.000 -4.553 -2.746 4.640
C2L "CB'" C CH2 0.000 -5.251 -1.663 6.354
C2L "HB'1" H H 0.000 -4.823 -2.373 7.064
C2L "HB'2" H H 0.000 -6.302 -1.908 6.185
C2L "OC'" O O2 0.000 -5.149 -0.345 6.880
C2L "CD'" C CH3 0.000 -5.862 -0.215 8.101
C2L "HD'3" H H 0.000 -5.911 -1.156 8.582
C2L "HD'2" H H 0.000 -5.362 0.477 8.728
C2L "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
C2L OP3 n/a P START
C2L P OP3 "O5'" .
C2L OP1 P . .
C2L OP2 P . .
C2L "O5'" P "C5'" .
C2L "C5'" "O5'" "C4'" .
C2L "H5'" "C5'" . .
C2L "H5''" "C5'" . .
C2L "C4'" "C5'" "C3'" .
C2L "H4'" "C4'" . .
C2L "C3'" "C4'" "O3'" .
C2L "H3'" "C3'" . .
C2L "C2'" "C3'" "C1'" .
C2L "H2'" "C2'" . .
C2L "O2'" "C2'" "HO2'" .
C2L "HO2'" "O2'" . .
C2L "C1'" "C2'" N1 .
C2L "H1'" "C1'" . .
C2L "O4'" "C1'" . .
C2L N1 "C1'" C6 .
C2L C6 N1 C5 .
C2L H6 C6 . .
C2L C5 C6 C4 .
C2L C7 C5 H71 .
C2L H73 C7 . .
C2L H72 C7 . .
C2L H71 C7 . .
C2L C4 C5 N3 .
C2L N4 C4 H41 .
C2L H42 N4 . .
C2L H41 N4 . .
C2L N3 C4 C2 .
C2L C2 N3 O2 .
C2L O2 C2 . .
C2L "O3'" "C3'" . END
C2L "CA'" "O3'" "CB'" .
C2L "HA'1" "CA'" . .
C2L "HA'2" "CA'" . .
C2L "CB'" "CA'" "OC'" .
C2L "HB'1" "CB'" . .
C2L "HB'2" "CB'" . .
C2L "OC'" "CB'" "CD'" .
C2L "CD'" "OC'" "HD'1" .
C2L "HD'3" "CD'" . .
C2L "HD'2" "CD'" . .
C2L "HD'1" "CD'" . .
C2L "C4'" "O4'" . ADD
C2L 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
C2L P OP3 deloc 1.510 0.020
C2L OP1 P deloc 1.510 0.020
C2L OP2 P deloc 1.510 0.020
C2L "O5'" P single 1.610 0.020
C2L "C5'" "O5'" single 1.426 0.020
C2L "C4'" "C5'" single 1.524 0.020
C2L "H5'" "C5'" single 1.092 0.020
C2L "H5''" "C5'" single 1.092 0.020
C2L "C4'" "O4'" single 1.426 0.020
C2L "C3'" "C4'" single 1.524 0.020
C2L "H4'" "C4'" single 1.099 0.020
C2L "O4'" "C1'" single 1.426 0.020
C2L "O3'" "C3'" single 1.426 0.020
C2L "C2'" "C3'" single 1.524 0.020
C2L "H3'" "C3'" single 1.099 0.020
C2L "CA'" "O3'" single 1.426 0.020
C2L "O2'" "C2'" single 1.432 0.020
C2L "C1'" "C2'" single 1.524 0.020
C2L "H2'" "C2'" single 1.099 0.020
C2L "HO2'" "O2'" single 0.967 0.020
C2L N1 "C1'" single 1.465 0.020
C2L "H1'" "C1'" single 1.099 0.020
C2L N1 C2 single 1.410 0.020
C2L C6 N1 single 1.337 0.020
C2L O2 C2 double 1.250 0.020
C2L C2 N3 single 1.350 0.020
C2L N3 C4 double 1.350 0.020
C2L N4 C4 single 1.355 0.020
C2L C4 C5 single 1.487 0.020
C2L H41 N4 single 1.010 0.020
C2L H42 N4 single 1.010 0.020
C2L C5 C6 double 1.390 0.020
C2L C7 C5 single 1.506 0.020
C2L H6 C6 single 1.083 0.020
C2L "CB'" "CA'" single 1.524 0.020
C2L "HA'1" "CA'" single 1.092 0.020
C2L "HA'2" "CA'" single 1.092 0.020
C2L "OC'" "CB'" single 1.426 0.020
C2L "HB'1" "CB'" single 1.092 0.020
C2L "HB'2" "CB'" single 1.092 0.020
C2L "CD'" "OC'" single 1.426 0.020
C2L "HD'1" "CD'" single 1.059 0.020
C2L "HD'2" "CD'" single 1.059 0.020
C2L "HD'3" "CD'" single 1.059 0.020
C2L H71 C7 single 1.059 0.020
C2L H72 C7 single 1.059 0.020
C2L 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
C2L OP3 P OP1 119.900 3.000
C2L OP3 P OP2 119.900 3.000
C2L OP3 P "O5'" 108.200 3.000
C2L OP1 P OP2 119.900 3.000
C2L OP1 P "O5'" 108.200 3.000
C2L OP2 P "O5'" 108.200 3.000
C2L P "O5'" "C5'" 120.500 3.000
C2L "O5'" "C5'" "H5'" 109.470 3.000
C2L "O5'" "C5'" "H5''" 109.470 3.000
C2L "O5'" "C5'" "C4'" 109.470 3.000
C2L "H5'" "C5'" "H5''" 107.900 3.000
C2L "H5'" "C5'" "C4'" 109.470 3.000
C2L "H5''" "C5'" "C4'" 109.470 3.000
C2L "C5'" "C4'" "H4'" 108.340 3.000
C2L "C5'" "C4'" "C3'" 111.000 3.000
C2L "C5'" "C4'" "O4'" 109.470 3.000
C2L "H4'" "C4'" "C3'" 108.340 3.000
C2L "H4'" "C4'" "O4'" 109.470 3.000
C2L "C3'" "C4'" "O4'" 109.470 3.000
C2L "C4'" "C3'" "H3'" 108.340 3.000
C2L "C4'" "C3'" "C2'" 111.000 3.000
C2L "C4'" "C3'" "O3'" 109.470 3.000
C2L "H3'" "C3'" "C2'" 108.340 3.000
C2L "H3'" "C3'" "O3'" 109.470 3.000
C2L "C2'" "C3'" "O3'" 109.470 3.000
C2L "C3'" "C2'" "H2'" 108.340 3.000
C2L "C3'" "C2'" "O2'" 109.470 3.000
C2L "C3'" "C2'" "C1'" 111.000 3.000
C2L "H2'" "C2'" "O2'" 109.470 3.000
C2L "H2'" "C2'" "C1'" 108.340 3.000
C2L "O2'" "C2'" "C1'" 109.470 3.000
C2L "C2'" "O2'" "HO2'" 109.470 3.000
C2L "C2'" "C1'" "H1'" 108.340 3.000
C2L "C2'" "C1'" "O4'" 109.470 3.000
C2L "C2'" "C1'" N1 109.470 3.000
C2L "H1'" "C1'" "O4'" 109.470 3.000
C2L "H1'" "C1'" N1 109.470 3.000
C2L "O4'" "C1'" N1 109.470 3.000
C2L "C1'" "O4'" "C4'" 111.800 3.000
C2L "C1'" N1 C6 120.000 3.000
C2L "C1'" N1 C2 120.000 3.000
C2L C6 N1 C2 120.000 3.000
C2L N1 C6 H6 120.000 3.000
C2L N1 C6 C5 120.000 3.000
C2L H6 C6 C5 120.000 3.000
C2L C6 C5 C7 120.000 3.000
C2L C6 C5 C4 120.000 3.000
C2L C7 C5 C4 120.000 3.000
C2L C5 C7 H73 109.470 3.000
C2L C5 C7 H72 109.470 3.000
C2L C5 C7 H71 109.470 3.000
C2L H73 C7 H72 109.470 3.000
C2L H73 C7 H71 109.470 3.000
C2L H72 C7 H71 109.470 3.000
C2L C5 C4 N4 120.000 3.000
C2L C5 C4 N3 120.000 3.000
C2L N4 C4 N3 120.000 3.000
C2L C4 N4 H42 120.000 3.000
C2L C4 N4 H41 120.000 3.000
C2L H42 N4 H41 120.000 3.000
C2L C4 N3 C2 120.000 3.000
C2L N3 C2 O2 120.000 3.000
C2L N3 C2 N1 120.000 3.000
C2L O2 C2 N1 120.000 3.000
C2L "C3'" "O3'" "CA'" 111.800 3.000
C2L "O3'" "CA'" "HA'1" 109.470 3.000
C2L "O3'" "CA'" "HA'2" 109.470 3.000
C2L "O3'" "CA'" "CB'" 109.470 3.000
C2L "HA'1" "CA'" "HA'2" 107.900 3.000
C2L "HA'1" "CA'" "CB'" 109.470 3.000
C2L "HA'2" "CA'" "CB'" 109.470 3.000
C2L "CA'" "CB'" "HB'1" 109.470 3.000
C2L "CA'" "CB'" "HB'2" 109.470 3.000
C2L "CA'" "CB'" "OC'" 109.470 3.000
C2L "HB'1" "CB'" "HB'2" 107.900 3.000
C2L "HB'1" "CB'" "OC'" 109.470 3.000
C2L "HB'2" "CB'" "OC'" 109.470 3.000
C2L "CB'" "OC'" "CD'" 111.800 3.000
C2L "OC'" "CD'" "HD'3" 109.470 3.000
C2L "OC'" "CD'" "HD'2" 109.470 3.000
C2L "OC'" "CD'" "HD'1" 109.470 3.000
C2L "HD'3" "CD'" "HD'2" 109.470 3.000
C2L "HD'3" "CD'" "HD'1" 109.470 3.000
C2L "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
C2L var_1 OP3 P "O5'" "C5'" 53.194 20.000 1
C2L var_2 P "O5'" "C5'" "C4'" -179.986 20.000 1
C2L var_3 "O5'" "C5'" "C4'" "C3'" 179.497 20.000 3
C2L var_4 "C5'" "C4'" "O4'" "C1'" 120.000 20.000 1
C2L var_5 "C5'" "C4'" "C3'" "O3'" 150.000 20.000 3
C2L var_6 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
C2L var_7 "C3'" "C2'" "O2'" "HO2'" 168.831 20.000 1
C2L var_8 "C3'" "C2'" "C1'" N1 150.000 20.000 3
C2L var_9 "C2'" "C1'" "O4'" "C4'" 0.000 20.000 1
C2L var_10 "C2'" "C1'" N1 C6 -85.619 20.000 1
C2L CONST_1 "C1'" N1 C2 N3 180.000 0.000 0
C2L CONST_2 "C1'" N1 C6 C5 180.000 0.000 0
C2L CONST_3 N1 C6 C5 C4 0.000 0.000 0
C2L var_11 C6 C5 C7 H71 18.175 20.000 1
C2L CONST_4 C6 C5 C4 N3 0.000 0.000 0
C2L CONST_5 C5 C4 N4 H41 25.336 0.000 0
C2L CONST_6 C5 C4 N3 C2 0.000 0.000 0
C2L CONST_7 C4 N3 C2 O2 180.000 0.000 0
C2L var_12 "C3'" "O3'" "CA'" "CB'" 179.044 20.000 1
C2L var_13 "O3'" "CA'" "CB'" "OC'" -60.887 20.000 3
C2L var_14 "CA'" "CB'" "OC'" "CD'" 179.024 20.000 1
C2L 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
C2L chir_01 "C4'" "C5'" "O4'" "C3'" negativ
C2L chir_02 "C3'" "C4'" "O3'" "C2'" negativ
C2L chir_03 "C2'" "C3'" "O2'" "C1'" negativ
C2L 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
C2L plan-1 N1 0.020
C2L plan-1 "C1'" 0.020
C2L plan-1 C2 0.020
C2L plan-1 C6 0.020
C2L plan-1 N3 0.020
C2L plan-1 C4 0.020
C2L plan-1 C5 0.020
C2L plan-1 O2 0.020
C2L plan-1 N4 0.020
C2L plan-1 C7 0.020
C2L plan-1 H6 0.020
C2L plan-1 H42 0.020
C2L plan-1 H41 0.020
C2L plan-2 N4 0.020
C2L plan-2 C4 0.020
C2L plan-2 H41 0.020
C2L plan-2 H42 0.020
# ------------------------------------------------------
|
