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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
CTP CTP 'CYTIDINE-5'-TRIPHOSPHATE ' non-polymer 41 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CTP
#
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
CTP O3G O OP -0.666 0.000 0.000 0.000
CTP PG P P 0.000 -0.352 0.245 -1.451
CTP O1G O OP -0.666 -0.510 -1.080 -2.164
CTP O2G O OP -0.666 0.753 1.044 -2.108
CTP O3B O O2 0.000 -1.732 1.068 -1.536
CTP PB P P 0.000 -2.858 0.165 -0.822
CTP O1B O OP -0.500 -2.974 -1.132 -1.530
CTP O2B O OP -0.500 -2.475 -0.074 0.591
CTP O3A O O2 0.000 -4.272 0.932 -0.871
CTP PA P P 0.000 -5.345 -0.021 -0.143
CTP O1A O OP -0.500 -5.423 -1.316 -0.862
CTP O2A O OP -0.500 -4.924 -0.259 1.258
CTP "O5'" O O2 0.000 -6.791 0.686 -0.156
CTP "C5'" C CH2 0.000 -7.693 -0.204 0.501
CTP "H5'1" H H 0.000 -7.353 -0.376 1.524
CTP "H5'2" H H 0.000 -7.720 -1.155 -0.036
CTP "C4'" C CH1 0.000 -9.093 0.412 0.523
CTP "H4'" H H 0.000 -9.083 1.363 1.073
CTP "C3'" C CH1 0.000 -10.104 -0.567 1.159
CTP "H3'" H H 0.000 -9.749 -1.603 1.067
CTP "O3'" O OH1 0.000 -10.327 -0.234 2.532
CTP "HO3'" H H 0.000 -10.961 -0.855 2.914
CTP "C2'" C CH1 0.000 -11.397 -0.361 0.334
CTP "H2'" H H 0.000 -11.684 -1.295 -0.169
CTP "O2'" O OH1 0.000 -12.457 0.101 1.173
CTP "HO2'" H H 0.000 -12.642 -0.562 1.852
CTP "O4'" O O2 0.000 -9.573 0.615 -0.824
CTP "C1'" C CH1 0.000 -11.010 0.715 -0.704
CTP "H1'" H H 0.000 -11.295 1.713 -0.345
CTP N1 N NR6 0.000 -11.649 0.433 -1.991
CTP C6 C CR16 0.000 -12.476 1.360 -2.553
CTP H6 H H 0.000 -12.666 2.300 -2.050
CTP C5 C CR16 0.000 -13.057 1.091 -3.747
CTP H5 H H 0.000 -13.711 1.817 -4.216
CTP C4 C CR6 0.000 -12.798 -0.146 -4.369
CTP N4 N NH2 0.000 -13.378 -0.447 -5.579
CTP HN42 H H 0.000 -13.999 0.216 -6.030
CTP HN41 H H 0.000 -13.190 -1.335 -6.031
CTP N3 N NRD6 0.000 -11.986 -1.018 -3.784
CTP C2 C CR6 0.000 -11.417 -0.736 -2.612
CTP O2 O O 0.000 -10.674 -1.553 -2.095
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
CTP O3G n/a PG START
CTP PG O3G O3B .
CTP O1G PG . .
CTP O2G PG . .
CTP O3B PG PB .
CTP PB O3B O3A .
CTP O1B PB . .
CTP O2B PB . .
CTP O3A PB PA .
CTP PA O3A "O5'" .
CTP O1A PA . .
CTP O2A PA . .
CTP "O5'" PA "C5'" .
CTP "C5'" "O5'" "C4'" .
CTP "H5'1" "C5'" . .
CTP "H5'2" "C5'" . .
CTP "C4'" "C5'" "O4'" .
CTP "H4'" "C4'" . .
CTP "C3'" "C4'" "C2'" .
CTP "H3'" "C3'" . .
CTP "O3'" "C3'" "HO3'" .
CTP "HO3'" "O3'" . .
CTP "C2'" "C3'" "O2'" .
CTP "H2'" "C2'" . .
CTP "O2'" "C2'" "HO2'" .
CTP "HO2'" "O2'" . .
CTP "O4'" "C4'" "C1'" .
CTP "C1'" "O4'" N1 .
CTP "H1'" "C1'" . .
CTP N1 "C1'" C6 .
CTP C6 N1 C5 .
CTP H6 C6 . .
CTP C5 C6 C4 .
CTP H5 C5 . .
CTP C4 C5 N3 .
CTP N4 C4 HN41 .
CTP HN42 N4 . .
CTP HN41 N4 . .
CTP N3 C4 C2 .
CTP C2 N3 O2 .
CTP O2 C2 . END
CTP N1 C2 . ADD
CTP "C1'" "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
CTP N1 C2 single 1.410 0.020
CTP C6 N1 single 1.337 0.020
CTP N1 "C1'" single 1.465 0.020
CTP C2 N3 single 1.350 0.020
CTP O2 C2 double 1.250 0.020
CTP N3 C4 double 1.350 0.020
CTP C4 C5 single 1.390 0.020
CTP N4 C4 single 1.355 0.020
CTP C5 C6 double 1.390 0.020
CTP H5 C5 single 1.083 0.020
CTP H6 C6 single 1.083 0.020
CTP HN41 N4 single 1.010 0.020
CTP HN42 N4 single 1.010 0.020
CTP "C1'" "C2'" single 1.524 0.020
CTP "C1'" "O4'" single 1.426 0.020
CTP "H1'" "C1'" single 1.099 0.020
CTP "O2'" "C2'" single 1.432 0.020
CTP "C2'" "C3'" single 1.524 0.020
CTP "H2'" "C2'" single 1.099 0.020
CTP "HO2'" "O2'" single 0.967 0.020
CTP "C3'" "C4'" single 1.524 0.020
CTP "O3'" "C3'" single 1.432 0.020
CTP "H3'" "C3'" single 1.099 0.020
CTP "O4'" "C4'" single 1.426 0.020
CTP "C4'" "C5'" single 1.524 0.020
CTP "H4'" "C4'" single 1.099 0.020
CTP "HO3'" "O3'" single 0.967 0.020
CTP "C5'" "O5'" single 1.426 0.020
CTP "H5'1" "C5'" single 1.092 0.020
CTP "H5'2" "C5'" single 1.092 0.020
CTP "O5'" PA single 1.610 0.020
CTP O1A PA deloc 1.510 0.020
CTP O2A PA deloc 1.510 0.020
CTP PA O3A single 1.610 0.020
CTP O3A PB single 1.610 0.020
CTP O1B PB deloc 1.510 0.020
CTP O2B PB deloc 1.510 0.020
CTP PB O3B single 1.610 0.020
CTP O3B PG single 1.610 0.020
CTP O1G PG deloc 1.510 0.020
CTP O2G PG deloc 1.510 0.020
CTP PG O3G deloc 1.510 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
CTP O3G PG O1G 119.900 3.000
CTP O3G PG O2G 119.900 3.000
CTP O3G PG O3B 108.200 3.000
CTP O1G PG O2G 119.900 3.000
CTP O1G PG O3B 108.200 3.000
CTP O2G PG O3B 108.200 3.000
CTP PG O3B PB 120.500 3.000
CTP O3B PB O1B 108.200 3.000
CTP O3B PB O2B 108.200 3.000
CTP O3B PB O3A 102.600 3.000
CTP O1B PB O2B 119.900 3.000
CTP O1B PB O3A 108.200 3.000
CTP O2B PB O3A 108.200 3.000
CTP PB O3A PA 120.500 3.000
CTP O3A PA O1A 108.200 3.000
CTP O3A PA O2A 108.200 3.000
CTP O3A PA "O5'" 102.600 3.000
CTP O1A PA O2A 119.900 3.000
CTP O1A PA "O5'" 108.200 3.000
CTP O2A PA "O5'" 108.200 3.000
CTP PA "O5'" "C5'" 120.500 3.000
CTP "O5'" "C5'" "H5'1" 109.470 3.000
CTP "O5'" "C5'" "H5'2" 109.470 3.000
CTP "O5'" "C5'" "C4'" 109.470 3.000
CTP "H5'1" "C5'" "H5'2" 107.900 3.000
CTP "H5'1" "C5'" "C4'" 109.470 3.000
CTP "H5'2" "C5'" "C4'" 109.470 3.000
CTP "C5'" "C4'" "H4'" 108.340 3.000
CTP "C5'" "C4'" "C3'" 111.000 3.000
CTP "C5'" "C4'" "O4'" 109.470 3.000
CTP "H4'" "C4'" "C3'" 108.340 3.000
CTP "H4'" "C4'" "O4'" 109.470 3.000
CTP "C3'" "C4'" "O4'" 109.470 3.000
CTP "C4'" "C3'" "H3'" 108.340 3.000
CTP "C4'" "C3'" "O3'" 109.470 3.000
CTP "C4'" "C3'" "C2'" 111.000 3.000
CTP "H3'" "C3'" "O3'" 109.470 3.000
CTP "H3'" "C3'" "C2'" 108.340 3.000
CTP "O3'" "C3'" "C2'" 109.470 3.000
CTP "C3'" "O3'" "HO3'" 109.470 3.000
CTP "C3'" "C2'" "H2'" 108.340 3.000
CTP "C3'" "C2'" "O2'" 109.470 3.000
CTP "C3'" "C2'" "C1'" 111.000 3.000
CTP "H2'" "C2'" "O2'" 109.470 3.000
CTP "H2'" "C2'" "C1'" 108.340 3.000
CTP "O2'" "C2'" "C1'" 109.470 3.000
CTP "C2'" "O2'" "HO2'" 109.470 3.000
CTP "C4'" "O4'" "C1'" 111.800 3.000
CTP "O4'" "C1'" "H1'" 109.470 3.000
CTP "O4'" "C1'" N1 109.470 3.000
CTP "O4'" "C1'" "C2'" 109.470 3.000
CTP "H1'" "C1'" N1 109.470 3.000
CTP "H1'" "C1'" "C2'" 108.340 3.000
CTP N1 "C1'" "C2'" 109.470 3.000
CTP "C1'" N1 C6 120.000 3.000
CTP "C1'" N1 C2 120.000 3.000
CTP C6 N1 C2 120.000 3.000
CTP N1 C6 H6 120.000 3.000
CTP N1 C6 C5 120.000 3.000
CTP H6 C6 C5 120.000 3.000
CTP C6 C5 H5 120.000 3.000
CTP C6 C5 C4 120.000 3.000
CTP H5 C5 C4 120.000 3.000
CTP C5 C4 N4 120.000 3.000
CTP C5 C4 N3 120.000 3.000
CTP N4 C4 N3 120.000 3.000
CTP C4 N4 HN42 120.000 3.000
CTP C4 N4 HN41 120.000 3.000
CTP HN42 N4 HN41 120.000 3.000
CTP C4 N3 C2 120.000 3.000
CTP N3 C2 O2 120.000 3.000
CTP N3 C2 N1 120.000 3.000
CTP 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
CTP var_1 O3G PG O3B PB -60.092 20.000 1
CTP var_2 PG O3B PB O3A 179.996 20.000 1
CTP var_3 O3B PB O3A PA -179.998 20.000 1
CTP var_4 PB O3A PA "O5'" -179.976 20.000 1
CTP var_5 O3A PA "O5'" "C5'" -179.957 20.000 1
CTP var_6 PA "O5'" "C5'" "C4'" 179.996 20.000 1
CTP var_7 "O5'" "C5'" "C4'" "O4'" 61.435 20.000 3
CTP var_8 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
CTP var_9 "C4'" "C3'" "O3'" "HO3'" -179.989 20.000 1
CTP var_10 "C4'" "C3'" "C2'" "O2'" -120.000 20.000 3
CTP var_11 "C3'" "C2'" "O2'" "HO2'" -61.415 20.000 1
CTP var_12 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
CTP var_13 "C4'" "O4'" "C1'" N1 -150.000 20.000 1
CTP var_14 "O4'" "C1'" "C2'" "C3'" 30.000 20.000 3
CTP var_15 "O4'" "C1'" N1 C6 -122.984 20.000 1
CTP CONST_1 "C1'" N1 C2 N3 180.000 0.000 0
CTP CONST_2 "C1'" N1 C6 C5 180.000 0.000 0
CTP CONST_3 N1 C6 C5 C4 0.000 0.000 0
CTP CONST_4 C6 C5 C4 N3 0.000 0.000 0
CTP CONST_5 C5 C4 N4 HN41 179.724 0.000 0
CTP CONST_6 C5 C4 N3 C2 0.000 0.000 0
CTP CONST_7 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
CTP chir_01 "C1'" N1 "C2'" "O4'" negativ
CTP chir_02 "C2'" "C1'" "O2'" "C3'" positiv
CTP chir_03 "C3'" "C2'" "C4'" "O3'" negativ
CTP chir_04 "C4'" "C3'" "O4'" "C5'" 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
CTP plan-1 N1 0.020
CTP plan-1 C2 0.020
CTP plan-1 C6 0.020
CTP plan-1 "C1'" 0.020
CTP plan-1 N3 0.020
CTP plan-1 C4 0.020
CTP plan-1 C5 0.020
CTP plan-1 O2 0.020
CTP plan-1 N4 0.020
CTP plan-1 H5 0.020
CTP plan-1 H6 0.020
CTP plan-1 HN42 0.020
CTP plan-1 HN41 0.020
CTP plan-2 N4 0.020
CTP plan-2 C4 0.020
CTP plan-2 HN41 0.020
CTP plan-2 HN42 0.020
# ------------------------------------------------------
|
