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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
RTP RTP 'RIBAVIRIN TRIPHOSPHATE ' non-polymer 40 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RTP
#
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
RTP O3 O O 0.000 0.000 0.000 0.000
RTP C6 C C 0.000 -0.021 -0.160 -1.204
RTP N3 N NH2 0.000 1.026 0.239 -1.955
RTP HN32 H H 0.000 1.014 0.108 -2.959
RTP HN31 H H 0.000 1.831 0.673 -1.520
RTP C3 C CR5 0.000 -1.192 -0.793 -1.847
RTP N2 N NRD5 0.000 -2.270 -1.229 -1.232
RTP N4 N NRD5 0.000 -1.343 -1.029 -3.162
RTP C5 C CR15 0.000 -2.510 -1.598 -3.324
RTP H5 H H 0.000 -2.941 -1.918 -4.265
RTP N1 N NR5 0.000 -3.078 -1.714 -2.110
RTP "C1'" C CH1 0.000 -4.394 -2.298 -1.833
RTP "H1'" H H 0.000 -4.833 -2.706 -2.754
RTP "O4'" O O2 0.000 -5.272 -1.308 -1.253
RTP "C2'" C CH1 0.000 -4.276 -3.401 -0.758
RTP "H2'" H H 0.000 -3.385 -3.237 -0.135
RTP "O2'" O OH1 0.000 -4.232 -4.696 -1.362
RTP "HO2'" H H 0.000 -3.423 -4.779 -1.885
RTP "C3'" C CH1 0.000 -5.562 -3.240 0.086
RTP "H3'" H H 0.000 -5.312 -2.997 1.128
RTP "O3'" O OH1 0.000 -6.353 -4.428 0.025
RTP "HO3'" H H 0.000 -5.875 -5.155 0.447
RTP "C4'" C CH1 0.000 -6.305 -2.061 -0.582
RTP "H4'" H H 0.000 -7.039 -2.434 -1.310
RTP "C5'" C CH2 0.000 -6.994 -1.195 0.475
RTP "H5'1" H H 0.000 -6.243 -0.773 1.146
RTP "H5'2" H H 0.000 -7.690 -1.810 1.051
RTP "O5'" O O2 0.000 -7.709 -0.139 -0.168
RTP PA P P 0.000 -8.406 0.727 0.996
RTP O1A O OP -0.500 -9.235 -0.162 1.845
RTP O2A O OP -0.500 -7.359 1.370 1.828
RTP O3A O O2 0.000 -9.338 1.862 0.337
RTP PB P P 0.000 -10.296 2.416 1.508
RTP O1B O OP -0.500 -9.494 2.648 2.733
RTP O2B O OP -0.500 -11.357 1.419 1.791
RTP O3B O O2 0.000 -10.970 3.800 1.038
RTP PG P P 0.000 -11.459 4.556 2.374
RTP O1G O OP -0.666 -10.366 4.489 3.419
RTP O2G O OP -0.666 -11.761 6.003 2.052
RTP O3G O OP -0.666 -12.707 3.885 2.904
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
RTP O3 n/a C6 START
RTP C6 O3 C3 .
RTP N3 C6 HN31 .
RTP HN32 N3 . .
RTP HN31 N3 . .
RTP C3 C6 N4 .
RTP N2 C3 . .
RTP N4 C3 C5 .
RTP C5 N4 N1 .
RTP H5 C5 . .
RTP N1 C5 "C1'" .
RTP "C1'" N1 "C2'" .
RTP "H1'" "C1'" . .
RTP "O4'" "C1'" . .
RTP "C2'" "C1'" "C3'" .
RTP "H2'" "C2'" . .
RTP "O2'" "C2'" "HO2'" .
RTP "HO2'" "O2'" . .
RTP "C3'" "C2'" "C4'" .
RTP "H3'" "C3'" . .
RTP "O3'" "C3'" "HO3'" .
RTP "HO3'" "O3'" . .
RTP "C4'" "C3'" "C5'" .
RTP "H4'" "C4'" . .
RTP "C5'" "C4'" "O5'" .
RTP "H5'1" "C5'" . .
RTP "H5'2" "C5'" . .
RTP "O5'" "C5'" PA .
RTP PA "O5'" O3A .
RTP O1A PA . .
RTP O2A PA . .
RTP O3A PA PB .
RTP PB O3A O3B .
RTP O1B PB . .
RTP O2B PB . .
RTP O3B PB PG .
RTP PG O3B O3G .
RTP O1G PG . .
RTP O2G PG . .
RTP O3G PG . END
RTP "C4'" "O4'" . ADD
RTP N1 N2 . 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
RTP O1G PG deloc 1.510 0.020
RTP O2G PG deloc 1.510 0.020
RTP O3G PG deloc 1.510 0.020
RTP PG O3B single 1.610 0.020
RTP O3B PB single 1.610 0.020
RTP O1B PB deloc 1.510 0.020
RTP O2B PB deloc 1.510 0.020
RTP PB O3A single 1.610 0.020
RTP O3A PA single 1.610 0.020
RTP O1A PA deloc 1.510 0.020
RTP O2A PA deloc 1.510 0.020
RTP PA "O5'" single 1.610 0.020
RTP "O5'" "C5'" single 1.426 0.020
RTP "C5'" "C4'" single 1.524 0.020
RTP "H5'1" "C5'" single 1.092 0.020
RTP "H5'2" "C5'" single 1.092 0.020
RTP "C4'" "O4'" single 1.426 0.020
RTP "C4'" "C3'" single 1.524 0.020
RTP "H4'" "C4'" single 1.099 0.020
RTP "O4'" "C1'" single 1.426 0.020
RTP "C1'" N1 single 1.485 0.020
RTP "C2'" "C1'" single 1.524 0.020
RTP "H1'" "C1'" single 1.099 0.020
RTP N1 N2 single 1.402 0.020
RTP N1 C5 single 1.337 0.020
RTP N2 C3 double 1.350 0.020
RTP N3 C6 single 1.332 0.020
RTP HN31 N3 single 1.010 0.020
RTP HN32 N3 single 1.010 0.020
RTP C6 O3 double 1.220 0.020
RTP C3 C6 single 1.490 0.020
RTP N4 C3 single 1.350 0.020
RTP C5 N4 double 1.350 0.020
RTP H5 C5 single 1.083 0.020
RTP "O2'" "C2'" single 1.432 0.020
RTP "C3'" "C2'" single 1.524 0.020
RTP "H2'" "C2'" single 1.099 0.020
RTP "HO2'" "O2'" single 0.967 0.020
RTP "O3'" "C3'" single 1.432 0.020
RTP "H3'" "C3'" single 1.099 0.020
RTP "HO3'" "O3'" 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
RTP O3 C6 N3 123.000 3.000
RTP O3 C6 C3 120.500 3.000
RTP N3 C6 C3 120.000 3.000
RTP C6 N3 HN32 120.000 3.000
RTP C6 N3 HN31 120.000 3.000
RTP HN32 N3 HN31 120.000 3.000
RTP C6 C3 N2 126.000 3.000
RTP C6 C3 N4 126.000 3.000
RTP N2 C3 N4 108.000 3.000
RTP C3 N2 N1 108.000 3.000
RTP C3 N4 C5 108.000 3.000
RTP N4 C5 H5 126.000 3.000
RTP N4 C5 N1 108.000 3.000
RTP H5 C5 N1 126.000 3.000
RTP C5 N1 "C1'" 126.000 3.000
RTP C5 N1 N2 108.000 3.000
RTP "C1'" N1 N2 108.000 3.000
RTP N1 "C1'" "H1'" 109.470 3.000
RTP N1 "C1'" "O4'" 109.470 3.000
RTP N1 "C1'" "C2'" 109.470 3.000
RTP "H1'" "C1'" "O4'" 109.470 3.000
RTP "H1'" "C1'" "C2'" 108.340 3.000
RTP "O4'" "C1'" "C2'" 109.470 3.000
RTP "C1'" "O4'" "C4'" 111.800 3.000
RTP "C1'" "C2'" "H2'" 108.340 3.000
RTP "C1'" "C2'" "O2'" 109.470 3.000
RTP "C1'" "C2'" "C3'" 111.000 3.000
RTP "H2'" "C2'" "O2'" 109.470 3.000
RTP "H2'" "C2'" "C3'" 108.340 3.000
RTP "O2'" "C2'" "C3'" 109.470 3.000
RTP "C2'" "O2'" "HO2'" 109.470 3.000
RTP "C2'" "C3'" "H3'" 108.340 3.000
RTP "C2'" "C3'" "O3'" 109.470 3.000
RTP "C2'" "C3'" "C4'" 111.000 3.000
RTP "H3'" "C3'" "O3'" 109.470 3.000
RTP "H3'" "C3'" "C4'" 108.340 3.000
RTP "O3'" "C3'" "C4'" 109.470 3.000
RTP "C3'" "O3'" "HO3'" 109.470 3.000
RTP "C3'" "C4'" "H4'" 108.340 3.000
RTP "C3'" "C4'" "C5'" 111.000 3.000
RTP "C3'" "C4'" "O4'" 109.470 3.000
RTP "H4'" "C4'" "C5'" 108.340 3.000
RTP "H4'" "C4'" "O4'" 109.470 3.000
RTP "C5'" "C4'" "O4'" 109.470 3.000
RTP "C4'" "C5'" "H5'1" 109.470 3.000
RTP "C4'" "C5'" "H5'2" 109.470 3.000
RTP "C4'" "C5'" "O5'" 109.470 3.000
RTP "H5'1" "C5'" "H5'2" 107.900 3.000
RTP "H5'1" "C5'" "O5'" 109.470 3.000
RTP "H5'2" "C5'" "O5'" 109.470 3.000
RTP "C5'" "O5'" PA 120.500 3.000
RTP "O5'" PA O1A 108.200 3.000
RTP "O5'" PA O2A 108.200 3.000
RTP "O5'" PA O3A 102.600 3.000
RTP O1A PA O2A 119.900 3.000
RTP O1A PA O3A 108.200 3.000
RTP O2A PA O3A 108.200 3.000
RTP PA O3A PB 120.500 3.000
RTP O3A PB O1B 108.200 3.000
RTP O3A PB O2B 108.200 3.000
RTP O3A PB O3B 102.600 3.000
RTP O1B PB O2B 119.900 3.000
RTP O1B PB O3B 108.200 3.000
RTP O2B PB O3B 108.200 3.000
RTP PB O3B PG 120.500 3.000
RTP O3B PG O1G 108.200 3.000
RTP O3B PG O2G 108.200 3.000
RTP O3B PG O3G 108.200 3.000
RTP O1G PG O2G 119.900 3.000
RTP O1G PG O3G 119.900 3.000
RTP O2G PG O3G 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
RTP CONST_1 O3 C6 N3 HN31 0.000 0.000 0
RTP var_1 O3 C6 C3 N4 -179.950 20.000 1
RTP CONST_2 C6 C3 N2 N1 180.000 0.000 0
RTP CONST_3 C6 C3 N4 C5 180.000 0.000 0
RTP CONST_4 C3 N4 C5 N1 0.000 0.000 0
RTP CONST_5 N4 C5 N1 "C1'" 180.000 0.000 0
RTP CONST_6 C5 N1 N2 C3 0.000 0.000 0
RTP var_2 C5 N1 "C1'" "C2'" 126.585 20.000 1
RTP var_3 N1 "C1'" "O4'" "C4'" -150.000 20.000 1
RTP var_4 N1 "C1'" "C2'" "C3'" 150.000 20.000 3
RTP var_5 "C1'" "C2'" "O2'" "HO2'" 65.252 20.000 1
RTP var_6 "C1'" "C2'" "C3'" "C4'" 0.000 20.000 3
RTP var_7 "C2'" "C3'" "O3'" "HO3'" 65.357 20.000 1
RTP var_8 "C2'" "C3'" "C4'" "C5'" -150.000 20.000 3
RTP var_9 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
RTP var_10 "C3'" "C4'" "C5'" "O5'" -178.117 20.000 3
RTP var_11 "C4'" "C5'" "O5'" PA -179.993 20.000 1
RTP var_12 "C5'" "O5'" PA O3A -174.994 20.000 1
RTP var_13 "O5'" PA O3A PB 164.988 20.000 1
RTP var_14 PA O3A PB O3B 164.995 20.000 1
RTP var_15 O3A PB O3B PG -160.018 20.000 1
RTP var_16 PB O3B PG O3G -74.980 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
RTP chir_01 "C4'" "C5'" "O4'" "C3'" negativ
RTP chir_02 "C1'" "O4'" N1 "C2'" negativ
RTP chir_03 "C2'" "C1'" "O2'" "C3'" positiv
RTP chir_04 "C3'" "C4'" "C2'" "O3'" 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
RTP plan-1 N1 0.020
RTP plan-1 "C1'" 0.020
RTP plan-1 N2 0.020
RTP plan-1 C5 0.020
RTP plan-1 C3 0.020
RTP plan-1 N4 0.020
RTP plan-1 C6 0.020
RTP plan-1 H5 0.020
RTP plan-2 N3 0.020
RTP plan-2 C6 0.020
RTP plan-2 HN31 0.020
RTP plan-2 HN32 0.020
RTP plan-3 C6 0.020
RTP plan-3 N3 0.020
RTP plan-3 O3 0.020
RTP plan-3 C3 0.020
RTP plan-3 HN32 0.020
RTP plan-3 HN31 0.020
# ------------------------------------------------------
|
