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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
UVC UVC 'URIDINE-2',3'-VANADATE ' non-polymer 33 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_UVC
#
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
UVC O2V O O 0.000 0.000 0.000 0.000
UVC V V V 0.000 -0.370 0.730 -1.354
UVC "O2'" O O2 0.000 -2.006 1.234 -0.669
UVC O1V O OH1 0.000 1.214 0.185 -2.113
UVC HOV1 H H 0.000 1.785 -0.331 -1.576
UVC O3V O OH1 0.000 0.092 2.491 -1.607
UVC HOV3 H H 0.000 -0.542 3.134 -1.355
UVC "O3'" O O2 0.000 -1.321 -0.165 -2.649
UVC "C3'" C CH1 0.000 -2.576 -0.566 -2.131
UVC "H3'" H H 0.000 -2.642 -1.662 -2.081
UVC "C2'" C CH1 0.000 -2.827 0.056 -0.743
UVC "H2'" H H 0.000 -2.616 -0.650 0.072
UVC "C4'" C CH1 0.000 -3.733 0.011 -2.974
UVC "H4'" H H 0.000 -3.479 1.012 -3.349
UVC "C5'" C CH2 0.000 -4.067 -0.929 -4.130
UVC "H5'1" H H 0.000 -4.327 -1.913 -3.734
UVC "H5'2" H H 0.000 -3.199 -1.020 -4.786
UVC "O5'" O OH1 0.000 -5.171 -0.404 -4.869
UVC "HO5'" H H 0.000 -5.380 -1.000 -5.600
UVC "O4'" O O2 0.000 -4.838 0.079 -2.050
UVC "C1'" C CH1 0.000 -4.305 0.482 -0.777
UVC "H1'" H H 0.000 -4.382 1.573 -0.667
UVC N1 N NR6 0.000 -5.042 -0.181 0.301
UVC C6 C CR16 0.000 -5.681 0.571 1.248
UVC H6 H H 0.000 -5.642 1.653 1.201
UVC C5 C CR16 0.000 -6.361 -0.040 2.241
UVC H5 H H 0.000 -6.871 0.544 2.997
UVC C4 C CR6 0.000 -6.398 -1.454 2.282
UVC O4 O O 0.000 -7.004 -2.029 3.167
UVC N3 N NR16 0.000 -5.755 -2.160 1.329
UVC HN3 H H 0.000 -5.774 -3.200 1.353
UVC C2 C CR6 0.000 -5.088 -1.525 0.347
UVC O2 O O 0.000 -4.513 -2.174 -0.505
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
UVC O2V n/a V START
UVC V O2V "O3'" .
UVC "O2'" V . .
UVC O1V V HOV1 .
UVC HOV1 O1V . .
UVC O3V V HOV3 .
UVC HOV3 O3V . .
UVC "O3'" V "C3'" .
UVC "C3'" "O3'" "C4'" .
UVC "H3'" "C3'" . .
UVC "C2'" "C3'" "H2'" .
UVC "H2'" "C2'" . .
UVC "C4'" "C3'" "O4'" .
UVC "H4'" "C4'" . .
UVC "C5'" "C4'" "O5'" .
UVC "H5'1" "C5'" . .
UVC "H5'2" "C5'" . .
UVC "O5'" "C5'" "HO5'" .
UVC "HO5'" "O5'" . .
UVC "O4'" "C4'" "C1'" .
UVC "C1'" "O4'" N1 .
UVC "H1'" "C1'" . .
UVC N1 "C1'" C6 .
UVC C6 N1 C5 .
UVC H6 C6 . .
UVC C5 C6 C4 .
UVC H5 C5 . .
UVC C4 C5 N3 .
UVC O4 C4 . .
UVC N3 C4 C2 .
UVC HN3 N3 . .
UVC C2 N3 O2 .
UVC O2 C2 . END
UVC N1 C2 . ADD
UVC "C1'" "C2'" . ADD
UVC "C2'" "O2'" . 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
UVC N1 C2 single 1.410 0.020
UVC C6 N1 single 1.337 0.020
UVC N1 "C1'" single 1.465 0.020
UVC C2 N3 single 1.337 0.020
UVC O2 C2 double 1.250 0.020
UVC N3 C4 single 1.337 0.020
UVC HN3 N3 single 1.040 0.020
UVC C4 C5 single 1.390 0.020
UVC O4 C4 double 1.250 0.020
UVC C5 C6 double 1.390 0.020
UVC H5 C5 single 1.083 0.020
UVC H6 C6 single 1.083 0.020
UVC "C1'" "C2'" single 1.524 0.020
UVC "C1'" "O4'" single 1.426 0.020
UVC "H1'" "C1'" single 1.099 0.020
UVC "C2'" "O2'" single 1.426 0.020
UVC "C2'" "C3'" single 1.524 0.020
UVC "H2'" "C2'" single 1.099 0.020
UVC "O2'" V single 2.004 0.020
UVC "C4'" "C3'" single 1.524 0.020
UVC "C3'" "O3'" single 1.426 0.020
UVC "H3'" "C3'" single 1.099 0.020
UVC "O4'" "C4'" single 1.426 0.020
UVC "C5'" "C4'" single 1.524 0.020
UVC "H4'" "C4'" single 1.099 0.020
UVC "O3'" V single 2.004 0.020
UVC "O5'" "C5'" single 1.432 0.020
UVC "H5'1" "C5'" single 1.092 0.020
UVC "H5'2" "C5'" single 1.092 0.020
UVC "HO5'" "O5'" single 0.967 0.020
UVC O1V V single 2.105 0.020
UVC V O2V double 1.910 0.020
UVC O3V V single 2.105 0.020
UVC HOV1 O1V single 0.967 0.020
UVC HOV3 O3V 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
UVC O2V V "O2'" 90.000 3.000
UVC O2V V O1V 90.000 3.000
UVC O2V V O3V 120.000 3.000
UVC O2V V "O3'" 120.000 3.000
UVC "O2'" V O1V 180.000 3.000
UVC "O2'" V O3V 90.000 3.000
UVC O1V V O3V 90.000 3.000
UVC "O2'" V "O3'" 90.000 3.000
UVC O1V V "O3'" 90.000 3.000
UVC O3V V "O3'" 120.000 3.000
UVC V "O2'" "C2'" 120.000 3.000
UVC V O1V HOV1 120.000 3.000
UVC V O3V HOV3 120.000 3.000
UVC V "O3'" "C3'" 120.000 3.000
UVC "O3'" "C3'" "H3'" 109.470 3.000
UVC "O3'" "C3'" "C2'" 109.470 3.000
UVC "O3'" "C3'" "C4'" 109.470 3.000
UVC "H3'" "C3'" "C2'" 108.340 3.000
UVC "H3'" "C3'" "C4'" 108.340 3.000
UVC "C2'" "C3'" "C4'" 111.000 3.000
UVC "C3'" "C2'" "H2'" 108.340 3.000
UVC "C3'" "C2'" "C1'" 111.000 3.000
UVC "C3'" "C2'" "O2'" 109.470 3.000
UVC "C1'" "C2'" "O2'" 109.470 3.000
UVC "H2'" "C2'" "C1'" 108.340 3.000
UVC "H2'" "C2'" "O2'" 109.470 3.000
UVC "C3'" "C4'" "H4'" 108.340 3.000
UVC "C3'" "C4'" "C5'" 111.000 3.000
UVC "C3'" "C4'" "O4'" 109.470 3.000
UVC "H4'" "C4'" "C5'" 108.340 3.000
UVC "H4'" "C4'" "O4'" 109.470 3.000
UVC "C5'" "C4'" "O4'" 109.470 3.000
UVC "C4'" "C5'" "H5'1" 109.470 3.000
UVC "C4'" "C5'" "H5'2" 109.470 3.000
UVC "C4'" "C5'" "O5'" 109.470 3.000
UVC "H5'1" "C5'" "H5'2" 107.900 3.000
UVC "H5'1" "C5'" "O5'" 109.470 3.000
UVC "H5'2" "C5'" "O5'" 109.470 3.000
UVC "C5'" "O5'" "HO5'" 109.470 3.000
UVC "C4'" "O4'" "C1'" 111.800 3.000
UVC "O4'" "C1'" "H1'" 109.470 3.000
UVC "O4'" "C1'" N1 109.470 3.000
UVC "O4'" "C1'" "C2'" 109.470 3.000
UVC "H1'" "C1'" N1 109.470 3.000
UVC "H1'" "C1'" "C2'" 108.340 3.000
UVC N1 "C1'" "C2'" 109.470 3.000
UVC "C1'" N1 C6 120.000 3.000
UVC "C1'" N1 C2 120.000 3.000
UVC C6 N1 C2 120.000 3.000
UVC N1 C6 H6 120.000 3.000
UVC N1 C6 C5 120.000 3.000
UVC H6 C6 C5 120.000 3.000
UVC C6 C5 H5 120.000 3.000
UVC C6 C5 C4 120.000 3.000
UVC H5 C5 C4 120.000 3.000
UVC C5 C4 O4 120.000 3.000
UVC C5 C4 N3 120.000 3.000
UVC O4 C4 N3 120.000 3.000
UVC C4 N3 HN3 120.000 3.000
UVC C4 N3 C2 120.000 3.000
UVC HN3 N3 C2 120.000 3.000
UVC N3 C2 O2 120.000 3.000
UVC N3 C2 N1 120.000 3.000
UVC O2 C2 N1 120.000 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
UVC var_1 "C2'" "O2'" V "O3'" 0.000 20.000 1
UVC var_2 HOV1 O1V V O2V 0.000 20.000 1
UVC var_3 HOV3 O3V V "O2'" 0.000 20.000 1
UVC var_4 "C3'" "O3'" V "O2'" 0.000 20.000 1
UVC var_5 V "O3'" "C3'" "C4'" 120.000 20.000 1
UVC var_6 "O3'" "C3'" "C2'" "C1'" 150.000 20.000 3
UVC var_7 "C3'" "C2'" "O2'" V -30.000 20.000 1
UVC var_8 "O3'" "C3'" "C4'" "O4'" -150.000 20.000 3
UVC var_9 "C3'" "C4'" "C5'" "O5'" 177.864 20.000 3
UVC var_10 "C4'" "C5'" "O5'" "HO5'" 179.954 20.000 1
UVC var_11 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
UVC var_12 "C4'" "O4'" "C1'" N1 -150.000 20.000 1
UVC var_13 "O4'" "C1'" "C2'" "C3'" 0.000 20.000 3
UVC var_14 "O4'" "C1'" N1 C6 -121.461 20.000 1
UVC CONST_1 "C1'" N1 C2 N3 180.000 0.000 0
UVC CONST_2 "C1'" N1 C6 C5 180.000 0.000 0
UVC CONST_3 N1 C6 C5 C4 0.000 0.000 0
UVC CONST_4 C6 C5 C4 N3 0.000 0.000 0
UVC CONST_5 C5 C4 N3 C2 0.000 0.000 0
UVC CONST_6 C4 N3 C2 O2 180.000 0.000 0
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
_chem_comp_chir.atom_id_4
_chem_comp_chir.atom_id_5
_chem_comp_chir.atom_id_6
_chem_comp_chir.atom_id_7
_chem_comp_chir.atom_id_8
UVC chir_01 "C1'" N1 "C2'" "O4'" negativ
. . . . .
UVC chir_02 "C2'" "C1'" "O2'" "C3'" positiv
. . . . .
UVC chir_03 "C3'" "C2'" "C4'" "O3'" negativ
. . . . .
UVC chir_04 "C4'" "C3'" "O4'" "C5'" positiv
. . . . .
UVC chir_05 V "O2'" O1V O2V cross3
O3V "O3'" . . .
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
UVC plan-1 N1 0.020
UVC plan-1 C2 0.020
UVC plan-1 C6 0.020
UVC plan-1 "C1'" 0.020
UVC plan-1 N3 0.020
UVC plan-1 C4 0.020
UVC plan-1 C5 0.020
UVC plan-1 O2 0.020
UVC plan-1 HN3 0.020
UVC plan-1 O4 0.020
UVC plan-1 H5 0.020
UVC plan-1 H6 0.020
# ------------------------------------------------------
|
