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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
XMP XMP 'XANTHOSINE-5'-MONOPHOSPHATE ' non-polymer 36 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XMP
#
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
XMP O6 O O 0.000 0.000 0.000 0.000
XMP C6 C CR6 0.000 -1.018 -0.593 -0.309
XMP N1 N NR16 0.000 -0.958 -1.793 -0.924
XMP H1 H H 0.000 -0.031 -2.216 -1.136
XMP C2 C CR6 0.000 -2.079 -2.450 -1.267
XMP O2 O O 0.000 -1.982 -3.529 -1.820
XMP N3 N NR16 0.000 -3.305 -1.957 -1.019
XMP H3 H H 0.000 -4.145 -2.501 -1.303
XMP C5 C CR56 0.000 -2.334 -0.020 -0.021
XMP C4 C CR56 0.000 -3.462 -0.740 -0.395
XMP N7 N NR15 1.000 -2.759 1.125 0.565
XMP H7 H H 0.000 -2.145 1.868 0.954
XMP C8 C CR15 0.000 -4.062 1.145 0.562
XMP H8 H H 0.000 -4.675 1.944 0.960
XMP N9 N NR5 0.000 -4.535 0.005 -0.018
XMP "C1'" C CH1 0.000 -5.944 -0.350 -0.206
XMP "H1'" H H 0.000 -6.079 -0.919 -1.137
XMP "O4'" O O2 0.000 -6.770 0.833 -0.209
XMP "C2'" C CH1 0.000 -6.471 -1.156 1.008
XMP "H2'" H H 0.000 -6.040 -0.777 1.946
XMP "O2'" O OH1 0.000 -6.201 -2.551 0.851
XMP H2O1 H H 0.000 -6.537 -3.032 1.619
XMP "C3'" C CH1 0.000 -7.992 -0.877 0.948
XMP "H3'" H H 0.000 -8.395 -0.720 1.958
XMP "O3'" O OH1 0.000 -8.672 -1.954 0.299
XMP H3O1 H H 0.000 -8.590 -2.755 0.834
XMP "C4'" C CH1 0.000 -8.106 0.413 0.113
XMP "H4'" H H 0.000 -8.668 0.214 -0.810
XMP "C5'" C CH2 0.000 -8.811 1.498 0.929
XMP "H5'2" H H 0.000 -8.198 1.756 1.795
XMP "H5'1" H H 0.000 -9.780 1.127 1.267
XMP "O5'" O O2 0.000 -9.001 2.658 0.116
XMP P P P 0.000 -9.713 3.998 0.652
XMP O1P O OP -0.666 -9.644 5.068 -0.415
XMP O2P O OP -0.666 -11.162 3.704 0.978
XMP O3P O OP -0.666 -9.005 4.483 1.898
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
XMP O6 n/a C6 START
XMP C6 O6 C5 .
XMP N1 C6 C2 .
XMP H1 N1 . .
XMP C2 N1 N3 .
XMP O2 C2 . .
XMP N3 C2 H3 .
XMP H3 N3 . .
XMP C5 C6 N7 .
XMP C4 C5 . .
XMP N7 C5 C8 .
XMP H7 N7 . .
XMP C8 N7 N9 .
XMP H8 C8 . .
XMP N9 C8 "C1'" .
XMP "C1'" N9 "C2'" .
XMP "H1'" "C1'" . .
XMP "O4'" "C1'" . .
XMP "C2'" "C1'" "C3'" .
XMP "H2'" "C2'" . .
XMP "O2'" "C2'" H2O1 .
XMP H2O1 "O2'" . .
XMP "C3'" "C2'" "C4'" .
XMP "H3'" "C3'" . .
XMP "O3'" "C3'" H3O1 .
XMP H3O1 "O3'" . .
XMP "C4'" "C3'" "C5'" .
XMP "H4'" "C4'" . .
XMP "C5'" "C4'" "O5'" .
XMP "H5'2" "C5'" . .
XMP "H5'1" "C5'" . .
XMP "O5'" "C5'" P .
XMP P "O5'" O3P .
XMP O1P P . .
XMP O2P P . .
XMP O3P P . END
XMP "C4'" "O4'" . ADD
XMP N9 C4 . ADD
XMP C4 N3 . 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
XMP O1P P deloc 1.510 0.020
XMP O2P P deloc 1.510 0.020
XMP P "O5'" single 1.610 0.020
XMP O3P P deloc 1.510 0.020
XMP "O5'" "C5'" single 1.426 0.020
XMP "C5'" "C4'" single 1.524 0.020
XMP "H5'2" "C5'" single 1.092 0.020
XMP "H5'1" "C5'" single 1.092 0.020
XMP "C4'" "O4'" single 1.426 0.020
XMP "C4'" "C3'" single 1.524 0.020
XMP "H4'" "C4'" single 1.099 0.020
XMP "O4'" "C1'" single 1.426 0.020
XMP "C1'" N9 single 1.485 0.020
XMP "C2'" "C1'" single 1.524 0.020
XMP "H1'" "C1'" single 1.099 0.020
XMP N9 C4 single 1.337 0.020
XMP N9 C8 single 1.337 0.020
XMP C4 N3 single 1.337 0.020
XMP C4 C5 double 1.490 0.020
XMP N3 C2 single 1.337 0.020
XMP H3 N3 single 1.040 0.020
XMP C2 N1 single 1.337 0.020
XMP N1 C6 single 1.337 0.020
XMP H1 N1 single 1.040 0.020
XMP O2 C2 double 1.250 0.020
XMP C6 O6 double 1.250 0.020
XMP C5 C6 single 1.490 0.020
XMP N7 C5 single 1.340 0.020
XMP C8 N7 double 1.350 0.020
XMP H7 N7 single 1.040 0.020
XMP H8 C8 single 1.083 0.020
XMP "O2'" "C2'" single 1.432 0.020
XMP "C3'" "C2'" single 1.524 0.020
XMP "H2'" "C2'" single 1.099 0.020
XMP H2O1 "O2'" single 0.967 0.020
XMP "O3'" "C3'" single 1.432 0.020
XMP "H3'" "C3'" single 1.099 0.020
XMP H3O1 "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
XMP O6 C6 N1 120.000 3.000
XMP O6 C6 C5 120.000 3.000
XMP N1 C6 C5 120.000 3.000
XMP C6 N1 H1 120.000 3.000
XMP C6 N1 C2 120.000 3.000
XMP H1 N1 C2 120.000 3.000
XMP N1 C2 O2 120.000 3.000
XMP N1 C2 N3 120.000 3.000
XMP O2 C2 N3 120.000 3.000
XMP C2 N3 H3 120.000 3.000
XMP C2 N3 C4 120.000 3.000
XMP H3 N3 C4 120.000 3.000
XMP C6 C5 C4 120.000 3.000
XMP C6 C5 N7 132.000 3.000
XMP C4 C5 N7 108.000 3.000
XMP C5 C4 N9 108.000 3.000
XMP C5 C4 N3 120.000 3.000
XMP N9 C4 N3 132.000 3.000
XMP C5 N7 H7 126.000 3.000
XMP C5 N7 C8 108.000 3.000
XMP H7 N7 C8 126.000 3.000
XMP N7 C8 H8 126.000 3.000
XMP N7 C8 N9 108.000 3.000
XMP H8 C8 N9 126.000 3.000
XMP C8 N9 "C1'" 126.000 3.000
XMP C8 N9 C4 108.000 3.000
XMP "C1'" N9 C4 126.000 3.000
XMP N9 "C1'" "H1'" 109.470 3.000
XMP N9 "C1'" "O4'" 109.470 3.000
XMP N9 "C1'" "C2'" 109.470 3.000
XMP "H1'" "C1'" "O4'" 109.470 3.000
XMP "H1'" "C1'" "C2'" 108.340 3.000
XMP "O4'" "C1'" "C2'" 109.470 3.000
XMP "C1'" "O4'" "C4'" 111.800 3.000
XMP "C1'" "C2'" "H2'" 108.340 3.000
XMP "C1'" "C2'" "O2'" 109.470 3.000
XMP "C1'" "C2'" "C3'" 111.000 3.000
XMP "H2'" "C2'" "O2'" 109.470 3.000
XMP "H2'" "C2'" "C3'" 108.340 3.000
XMP "O2'" "C2'" "C3'" 109.470 3.000
XMP "C2'" "O2'" H2O1 109.470 3.000
XMP "C2'" "C3'" "H3'" 108.340 3.000
XMP "C2'" "C3'" "O3'" 109.470 3.000
XMP "C2'" "C3'" "C4'" 111.000 3.000
XMP "H3'" "C3'" "O3'" 109.470 3.000
XMP "H3'" "C3'" "C4'" 108.340 3.000
XMP "O3'" "C3'" "C4'" 109.470 3.000
XMP "C3'" "O3'" H3O1 109.470 3.000
XMP "C3'" "C4'" "H4'" 108.340 3.000
XMP "C3'" "C4'" "C5'" 111.000 3.000
XMP "C3'" "C4'" "O4'" 109.470 3.000
XMP "H4'" "C4'" "C5'" 108.340 3.000
XMP "H4'" "C4'" "O4'" 109.470 3.000
XMP "C5'" "C4'" "O4'" 109.470 3.000
XMP "C4'" "C5'" "H5'2" 109.470 3.000
XMP "C4'" "C5'" "H5'1" 109.470 3.000
XMP "C4'" "C5'" "O5'" 109.470 3.000
XMP "H5'2" "C5'" "H5'1" 107.900 3.000
XMP "H5'2" "C5'" "O5'" 109.470 3.000
XMP "H5'1" "C5'" "O5'" 109.470 3.000
XMP "C5'" "O5'" P 120.500 3.000
XMP "O5'" P O1P 108.200 3.000
XMP "O5'" P O2P 108.200 3.000
XMP "O5'" P O3P 108.200 3.000
XMP O1P P O2P 119.900 3.000
XMP O1P P O3P 119.900 3.000
XMP O2P P O3P 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
XMP CONST_1 O6 C6 N1 C2 180.000 0.000 0
XMP CONST_2 C6 N1 C2 N3 0.000 0.000 0
XMP CONST_3 N1 C2 N3 C4 0.000 0.000 0
XMP CONST_4 O6 C6 C5 N7 0.000 0.000 0
XMP CONST_5 C6 C5 C4 N9 180.000 0.000 0
XMP CONST_6 C5 C4 N3 C2 0.000 0.000 0
XMP CONST_7 C6 C5 N7 C8 180.000 0.000 0
XMP CONST_8 C5 N7 C8 N9 0.000 0.000 0
XMP CONST_9 N7 C8 N9 "C1'" 180.000 0.000 0
XMP CONST_10 C8 N9 C4 C5 0.000 0.000 0
XMP var_1 C8 N9 "C1'" "C2'" -90.829 20.000 1
XMP var_2 N9 "C1'" "O4'" "C4'" -150.000 20.000 1
XMP var_3 N9 "C1'" "C2'" "C3'" 150.000 20.000 3
XMP var_4 "C1'" "C2'" "O2'" H2O1 179.970 20.000 1
XMP var_5 "C1'" "C2'" "C3'" "C4'" -30.000 20.000 3
XMP var_6 "C2'" "C3'" "O3'" H3O1 65.245 20.000 1
XMP var_7 "C2'" "C3'" "C4'" "C5'" -120.000 20.000 3
XMP var_8 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
XMP var_9 "C3'" "C4'" "C5'" "O5'" -175.752 20.000 3
XMP var_10 "C4'" "C5'" "O5'" P -179.998 20.000 1
XMP var_11 "C5'" "O5'" P O3P 55.027 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
XMP chir_01 "C4'" "C5'" "O4'" "C3'" negativ
XMP chir_02 "C1'" "O4'" N9 "C2'" negativ
XMP chir_03 "C2'" "C1'" "O2'" "C3'" positiv
XMP 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
XMP plan-1 N9 0.020
XMP plan-1 "C1'" 0.020
XMP plan-1 C4 0.020
XMP plan-1 C8 0.020
XMP plan-1 N7 0.020
XMP plan-1 N3 0.020
XMP plan-1 C5 0.020
XMP plan-1 N1 0.020
XMP plan-1 C2 0.020
XMP plan-1 C6 0.020
XMP plan-1 H3 0.020
XMP plan-1 H1 0.020
XMP plan-1 O2 0.020
XMP plan-1 O6 0.020
XMP plan-1 H7 0.020
XMP plan-1 H8 0.020
# ------------------------------------------------------
|
