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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
MGP MGP '7-METHYL-GUANOSINE-5'-TRIPHOSPHATE ' non-polymer 48 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MGP
#
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
MGP O6 O O 0.000 0.000 0.000 0.000
MGP C6 C CR6 0.000 -0.740 0.703 0.666
MGP N1 N NR16 0.000 -0.280 1.358 1.754
MGP HN1 H H 0.000 0.717 1.264 2.032
MGP C2 C CR6 0.000 -1.118 2.141 2.491
MGP N2 N NH2 0.000 -0.623 2.796 3.591
MGP HN2A H H 0.000 -1.229 3.382 4.152
MGP HN2 H H 0.000 0.352 2.697 3.850
MGP N3 N NRD6 0.000 -2.386 2.288 2.179
MGP C4 C CR56 0.000 -2.911 1.674 1.112
MGP C5 C CR56 0.000 -2.104 0.853 0.318
MGP N7 N NR5 1.000 -2.884 0.360 -0.675
MGP CM7 C CH3 0.000 -2.435 -0.543 -1.737
MGP HM7B H H 0.000 -1.646 -1.145 -1.372
MGP HM7A H H 0.000 -3.243 -1.157 -2.037
MGP HM7 H H 0.000 -2.096 0.028 -2.560
MGP C8 C CR15 0.000 -4.094 0.817 -0.538
MGP H8 H H 0.000 -4.925 0.586 -1.194
MGP N9 N NR5 0.000 -4.161 1.632 0.555
MGP "C1'" C CH1 0.000 -5.350 2.336 1.040
MGP "H1'" H H 0.000 -5.337 2.408 2.137
MGP "O4'" O O2 0.000 -6.552 1.676 0.587
MGP "C2'" C CH1 0.000 -5.449 3.744 0.400
MGP "H2'" H H 0.000 -5.118 3.723 -0.648
MGP "O2'" O OH1 0.000 -4.698 4.700 1.152
MGP "HO2'" H H 0.000 -4.848 5.584 0.791
MGP "C3'" C CH1 0.000 -6.966 4.038 0.494
MGP "H3'" H H 0.000 -7.321 4.529 -0.423
MGP "O3'" O OH1 0.000 -7.250 4.847 1.636
MGP "HO3'" H H 0.000 -6.839 5.715 1.526
MGP "C4'" C CH1 0.000 -7.611 2.646 0.645
MGP "H4'" H H 0.000 -8.130 2.577 1.611
MGP "C5'" C CH2 0.000 -8.601 2.405 -0.497
MGP "H5'" H H 0.000 -8.062 2.381 -1.446
MGP "H5'A" H H 0.000 -9.336 3.212 -0.517
MGP "O5'" O O2 0.000 -9.266 1.157 -0.293
MGP PA P P 0.000 -10.378 0.581 -1.306
MGP O1A O OP -0.500 -9.751 0.293 -2.618
MGP O2A O OP -0.500 -11.453 1.587 -1.482
MGP O3A O O2 0.000 -11.004 -0.773 -0.701
MGP PB P P 0.000 -12.317 -1.645 -1.034
MGP O1B O OP -0.500 -12.056 -2.496 -2.221
MGP O2B O OP -0.500 -13.455 -0.737 -1.318
MGP O3B O O2 0.000 -12.676 -2.579 0.227
MGP PC P P 0.000 -13.976 -3.423 0.660
MGP O1C O OP -0.666 -13.927 -3.700 2.146
MGP O2C O OP -0.666 -15.223 -2.629 0.337
MGP O3C O OP -0.666 -14.003 -4.732 -0.098
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
MGP O6 n/a C6 START
MGP C6 O6 N1 .
MGP N1 C6 C2 .
MGP HN1 N1 . .
MGP C2 N1 N3 .
MGP N2 C2 HN2 .
MGP HN2A N2 . .
MGP HN2 N2 . .
MGP N3 C2 C4 .
MGP C4 N3 N9 .
MGP C5 C4 N7 .
MGP N7 C5 C8 .
MGP CM7 N7 HM7 .
MGP HM7B CM7 . .
MGP HM7A CM7 . .
MGP HM7 CM7 . .
MGP C8 N7 H8 .
MGP H8 C8 . .
MGP N9 C4 "C1'" .
MGP "C1'" N9 "C2'" .
MGP "H1'" "C1'" . .
MGP "O4'" "C1'" . .
MGP "C2'" "C1'" "C3'" .
MGP "H2'" "C2'" . .
MGP "O2'" "C2'" "HO2'" .
MGP "HO2'" "O2'" . .
MGP "C3'" "C2'" "C4'" .
MGP "H3'" "C3'" . .
MGP "O3'" "C3'" "HO3'" .
MGP "HO3'" "O3'" . .
MGP "C4'" "C3'" "C5'" .
MGP "H4'" "C4'" . .
MGP "C5'" "C4'" "O5'" .
MGP "H5'" "C5'" . .
MGP "H5'A" "C5'" . .
MGP "O5'" "C5'" PA .
MGP PA "O5'" O3A .
MGP O1A PA . .
MGP O2A PA . .
MGP O3A PA PB .
MGP PB O3A O3B .
MGP O1B PB . .
MGP O2B PB . .
MGP O3B PB PC .
MGP PC O3B O3C .
MGP O1C PC . .
MGP O2C PC . .
MGP O3C PC . END
MGP "C4'" "O4'" . ADD
MGP N9 C8 . ADD
MGP C5 C6 . 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
MGP O1A PA deloc 1.510 0.020
MGP O2A PA deloc 1.510 0.020
MGP O3A PA single 1.610 0.020
MGP PA "O5'" single 1.610 0.020
MGP PB O3A single 1.610 0.020
MGP "O5'" "C5'" single 1.426 0.020
MGP O1B PB deloc 1.510 0.020
MGP O2B PB deloc 1.510 0.020
MGP O3B PB single 1.610 0.020
MGP PC O3B single 1.610 0.020
MGP O1C PC deloc 1.510 0.020
MGP O2C PC deloc 1.510 0.020
MGP O3C PC deloc 1.510 0.020
MGP "C5'" "C4'" single 1.524 0.020
MGP "H5'" "C5'" single 1.092 0.020
MGP "H5'A" "C5'" single 1.092 0.020
MGP "C4'" "O4'" single 1.426 0.020
MGP "C4'" "C3'" single 1.524 0.020
MGP "H4'" "C4'" single 1.099 0.020
MGP "O4'" "C1'" single 1.426 0.020
MGP "O3'" "C3'" single 1.432 0.020
MGP "C3'" "C2'" single 1.524 0.020
MGP "H3'" "C3'" single 1.099 0.020
MGP "HO3'" "O3'" single 0.967 0.020
MGP "O2'" "C2'" single 1.432 0.020
MGP "C2'" "C1'" single 1.524 0.020
MGP "H2'" "C2'" single 1.099 0.020
MGP "HO2'" "O2'" single 0.967 0.020
MGP "C1'" N9 single 1.485 0.020
MGP "H1'" "C1'" single 1.099 0.020
MGP N9 C8 single 1.337 0.020
MGP N9 C4 single 1.337 0.020
MGP C8 N7 double 1.337 0.020
MGP H8 C8 single 1.083 0.020
MGP CM7 N7 single 1.485 0.020
MGP N7 C5 single 1.337 0.020
MGP HM7 CM7 single 1.059 0.020
MGP HM7A CM7 single 1.059 0.020
MGP HM7B CM7 single 1.059 0.020
MGP C5 C6 single 1.490 0.020
MGP C5 C4 double 1.490 0.020
MGP C6 O6 double 1.250 0.020
MGP N1 C6 single 1.337 0.020
MGP C2 N1 single 1.337 0.020
MGP HN1 N1 single 1.040 0.020
MGP N2 C2 single 1.355 0.020
MGP N3 C2 double 1.350 0.020
MGP HN2 N2 single 1.010 0.020
MGP HN2A N2 single 1.010 0.020
MGP C4 N3 single 1.355 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
MGP O6 C6 N1 120.000 3.000
MGP O6 C6 C5 120.000 3.000
MGP N1 C6 C5 120.000 3.000
MGP C6 N1 HN1 120.000 3.000
MGP C6 N1 C2 120.000 3.000
MGP HN1 N1 C2 120.000 3.000
MGP N1 C2 N2 120.000 3.000
MGP N1 C2 N3 120.000 3.000
MGP N2 C2 N3 120.000 3.000
MGP C2 N2 HN2A 120.000 3.000
MGP C2 N2 HN2 120.000 3.000
MGP HN2A N2 HN2 120.000 3.000
MGP C2 N3 C4 120.000 3.000
MGP N3 C4 C5 120.000 3.000
MGP N3 C4 N9 132.000 3.000
MGP C5 C4 N9 108.000 3.000
MGP C4 C5 N7 108.000 3.000
MGP C4 C5 C6 120.000 3.000
MGP N7 C5 C6 120.000 3.000
MGP C5 N7 CM7 126.000 3.000
MGP C5 N7 C8 108.000 3.000
MGP CM7 N7 C8 126.000 3.000
MGP N7 CM7 HM7B 109.470 3.000
MGP N7 CM7 HM7A 109.470 3.000
MGP N7 CM7 HM7 109.470 3.000
MGP HM7B CM7 HM7A 109.470 3.000
MGP HM7B CM7 HM7 109.470 3.000
MGP HM7A CM7 HM7 109.470 3.000
MGP N7 C8 H8 126.000 3.000
MGP N7 C8 N9 108.000 3.000
MGP H8 C8 N9 126.000 3.000
MGP C4 N9 "C1'" 126.000 3.000
MGP C4 N9 C8 108.000 3.000
MGP "C1'" N9 C8 126.000 3.000
MGP N9 "C1'" "H1'" 109.470 3.000
MGP N9 "C1'" "O4'" 109.470 3.000
MGP N9 "C1'" "C2'" 109.470 3.000
MGP "H1'" "C1'" "O4'" 109.470 3.000
MGP "H1'" "C1'" "C2'" 108.340 3.000
MGP "O4'" "C1'" "C2'" 109.470 3.000
MGP "C1'" "O4'" "C4'" 111.800 3.000
MGP "C1'" "C2'" "H2'" 108.340 3.000
MGP "C1'" "C2'" "O2'" 109.470 3.000
MGP "C1'" "C2'" "C3'" 111.000 3.000
MGP "H2'" "C2'" "O2'" 109.470 3.000
MGP "H2'" "C2'" "C3'" 108.340 3.000
MGP "O2'" "C2'" "C3'" 109.470 3.000
MGP "C2'" "O2'" "HO2'" 109.470 3.000
MGP "C2'" "C3'" "H3'" 108.340 3.000
MGP "C2'" "C3'" "O3'" 109.470 3.000
MGP "C2'" "C3'" "C4'" 111.000 3.000
MGP "H3'" "C3'" "O3'" 109.470 3.000
MGP "H3'" "C3'" "C4'" 108.340 3.000
MGP "O3'" "C3'" "C4'" 109.470 3.000
MGP "C3'" "O3'" "HO3'" 109.470 3.000
MGP "C3'" "C4'" "H4'" 108.340 3.000
MGP "C3'" "C4'" "C5'" 111.000 3.000
MGP "C3'" "C4'" "O4'" 109.470 3.000
MGP "H4'" "C4'" "C5'" 108.340 3.000
MGP "H4'" "C4'" "O4'" 109.470 3.000
MGP "C5'" "C4'" "O4'" 109.470 3.000
MGP "C4'" "C5'" "H5'" 109.470 3.000
MGP "C4'" "C5'" "H5'A" 109.470 3.000
MGP "C4'" "C5'" "O5'" 109.470 3.000
MGP "H5'" "C5'" "H5'A" 107.900 3.000
MGP "H5'" "C5'" "O5'" 109.470 3.000
MGP "H5'A" "C5'" "O5'" 109.470 3.000
MGP "C5'" "O5'" PA 120.500 3.000
MGP "O5'" PA O1A 108.200 3.000
MGP "O5'" PA O2A 108.200 3.000
MGP "O5'" PA O3A 102.600 3.000
MGP O1A PA O2A 119.900 3.000
MGP O1A PA O3A 108.200 3.000
MGP O2A PA O3A 108.200 3.000
MGP PA O3A PB 120.500 3.000
MGP O3A PB O1B 108.200 3.000
MGP O3A PB O2B 108.200 3.000
MGP O3A PB O3B 102.600 3.000
MGP O1B PB O2B 119.900 3.000
MGP O1B PB O3B 108.200 3.000
MGP O2B PB O3B 108.200 3.000
MGP PB O3B PC 120.500 3.000
MGP O3B PC O1C 108.200 3.000
MGP O3B PC O2C 108.200 3.000
MGP O3B PC O3C 108.200 3.000
MGP O1C PC O2C 119.900 3.000
MGP O1C PC O3C 119.900 3.000
MGP O2C PC O3C 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
MGP CONST_1 O6 C6 N1 C2 180.000 0.000 0
MGP CONST_2 C6 N1 C2 N3 0.000 0.000 0
MGP CONST_3 N1 C2 N2 HN2 0.032 0.000 0
MGP CONST_4 N1 C2 N3 C4 0.000 0.000 0
MGP CONST_5 C2 N3 C4 N9 180.000 0.000 0
MGP CONST_6 N3 C4 C5 N7 180.000 0.000 0
MGP CONST_7 C4 C5 C6 O6 180.000 0.000 0
MGP CONST_8 C4 C5 N7 C8 0.000 0.000 0
MGP var_1 C5 N7 CM7 HM7 -89.944 20.000 1
MGP CONST_9 C5 N7 C8 N9 0.000 0.000 0
MGP CONST_10 N3 C4 N9 "C1'" 0.000 0.000 0
MGP CONST_11 C4 N9 C8 N7 0.000 0.000 0
MGP var_2 C4 N9 "C1'" "C2'" 89.262 20.000 1
MGP var_3 N9 "C1'" "O4'" "C4'" -150.000 20.000 1
MGP var_4 N9 "C1'" "C2'" "C3'" 150.000 20.000 3
MGP var_5 "C1'" "C2'" "O2'" "HO2'" -174.118 20.000 1
MGP var_6 "C1'" "C2'" "C3'" "C4'" -30.000 20.000 3
MGP var_7 "C2'" "C3'" "O3'" "HO3'" 65.221 20.000 1
MGP var_8 "C2'" "C3'" "C4'" "C5'" -120.000 20.000 3
MGP var_9 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
MGP var_10 "C3'" "C4'" "C5'" "O5'" -175.701 20.000 3
MGP var_11 "C4'" "C5'" "O5'" PA -179.966 20.000 1
MGP var_12 "C5'" "O5'" PA O3A -175.018 20.000 1
MGP var_13 "O5'" PA O3A PB 164.950 20.000 1
MGP var_14 PA O3A PB O3B -159.973 20.000 1
MGP var_15 O3A PB O3B PC 165.052 20.000 1
MGP var_16 PB O3B PC O3C 79.931 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
MGP chir_01 "C4'" "C5'" "O4'" "C3'" negativ
MGP chir_02 "C3'" "C4'" "O3'" "C2'" negativ
MGP chir_03 "C2'" "C3'" "O2'" "C1'" negativ
MGP chir_04 "C1'" "O4'" "C2'" N9 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
MGP plan-1 N9 0.020
MGP plan-1 "C1'" 0.020
MGP plan-1 C8 0.020
MGP plan-1 C4 0.020
MGP plan-1 N7 0.020
MGP plan-1 H8 0.020
MGP plan-1 CM7 0.020
MGP plan-1 C5 0.020
MGP plan-1 C6 0.020
MGP plan-1 N1 0.020
MGP plan-1 C2 0.020
MGP plan-1 N3 0.020
MGP plan-1 O6 0.020
MGP plan-1 HN1 0.020
MGP plan-1 N2 0.020
MGP plan-1 HN2A 0.020
MGP plan-1 HN2 0.020
MGP plan-2 N2 0.020
MGP plan-2 C2 0.020
MGP plan-2 HN2 0.020
MGP plan-2 HN2A 0.020
# ------------------------------------------------------
|
