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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
MGT MGT '7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHO' non-polymer 49 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MGT
#
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
MGT O6 O O 0.000 0.000 0.000 0.000
MGT C6 C CR6 0.000 -1.156 -0.325 -0.223
MGT N1 N NR16 0.000 -1.658 -1.470 0.287
MGT HN1 H H 0.000 -1.059 -2.083 0.875
MGT C2 C CR6 0.000 -2.948 -1.821 0.031
MGT N2 N NH2 0.000 -3.442 -2.988 0.557
MGT HN22 H H 0.000 -2.852 -3.581 1.129
MGT HN21 H H 0.000 -4.400 -3.265 0.377
MGT N3 N NRD6 0.000 -3.730 -1.070 -0.711
MGT C4 C CR56 0.000 -3.292 0.082 -1.243
MGT C5 C CR56 0.000 -1.986 0.483 -1.013
MGT N7 N NR5 0.000 -1.744 1.715 -1.658
MGT CM7 C CH3 0.000 -0.489 2.472 -1.654
MGT HM73 H H 0.000 -0.141 2.576 -2.647
MGT HM72 H H 0.000 -0.660 3.427 -1.234
MGT HM71 H H 0.000 0.230 1.952 -1.077
MGT C8 C CH2 0.000 -2.991 2.088 -2.338
MGT H82 H H 0.000 -2.848 2.160 -3.418
MGT H81 H H 0.000 -3.381 3.035 -1.960
MGT N9 N NR5 0.000 -3.941 1.011 -2.039
MGT "C1'" C CH1 0.000 -5.328 0.931 -2.500
MGT "H1'" H H 0.000 -5.581 1.812 -3.107
MGT "O4'" O O2 0.000 -6.227 0.822 -1.375
MGT "C2'" C CH1 0.000 -5.552 -0.362 -3.313
MGT "H2'" H H 0.000 -4.816 -1.126 -3.030
MGT "O2'" O OH1 0.000 -5.483 -0.098 -4.716
MGT "HO2'" H H 0.000 -5.686 -0.907 -5.206
MGT "C3'" C CH1 0.000 -6.979 -0.812 -2.916
MGT "H3'" H H 0.000 -6.951 -1.800 -2.435
MGT "O3'" O OH1 0.000 -7.833 -0.837 -4.061
MGT "HO3'" H H 0.000 -7.527 -1.516 -4.677
MGT "C4'" C CH1 0.000 -7.446 0.265 -1.913
MGT "H4'" H H 0.000 -8.025 1.042 -2.430
MGT "C5'" C CH2 0.000 -8.281 -0.368 -0.798
MGT "H5'1" H H 0.000 -7.697 -1.147 -0.305
MGT "H5'2" H H 0.000 -9.185 -0.807 -1.225
MGT "O5'" O O2 0.000 -8.640 0.634 0.154
MGT PA P P 0.000 -9.512 -0.097 1.292
MGT O1A O OP -0.500 -8.700 -1.162 1.929
MGT O2A O OP -0.500 -10.721 -0.700 0.679
MGT O3A O O2 0.000 -9.954 0.979 2.405
MGT PB P P 0.000 -10.818 0.182 3.506
MGT O1B O OP -0.500 -9.984 -0.886 4.108
MGT O2B O OP -0.500 -12.007 -0.424 2.858
MGT O3B O O2 0.000 -11.296 1.203 4.655
MGT PG P P 0.000 -12.149 0.344 5.716
MGT O1G O OP -0.666 -11.277 -0.748 6.297
MGT O2G O OP -0.666 -12.630 1.249 6.828
MGT O3G O OP -0.666 -13.341 -0.277 5.020
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
MGT O6 n/a C6 START
MGT C6 O6 N1 .
MGT N1 C6 C2 .
MGT HN1 N1 . .
MGT C2 N1 N3 .
MGT N2 C2 HN21 .
MGT HN22 N2 . .
MGT HN21 N2 . .
MGT N3 C2 C4 .
MGT C4 N3 N9 .
MGT C5 C4 N7 .
MGT N7 C5 C8 .
MGT CM7 N7 HM71 .
MGT HM73 CM7 . .
MGT HM72 CM7 . .
MGT HM71 CM7 . .
MGT C8 N7 H81 .
MGT H82 C8 . .
MGT H81 C8 . .
MGT N9 C4 "C1'" .
MGT "C1'" N9 "C2'" .
MGT "H1'" "C1'" . .
MGT "O4'" "C1'" . .
MGT "C2'" "C1'" "C3'" .
MGT "H2'" "C2'" . .
MGT "O2'" "C2'" "HO2'" .
MGT "HO2'" "O2'" . .
MGT "C3'" "C2'" "C4'" .
MGT "H3'" "C3'" . .
MGT "O3'" "C3'" "HO3'" .
MGT "HO3'" "O3'" . .
MGT "C4'" "C3'" "C5'" .
MGT "H4'" "C4'" . .
MGT "C5'" "C4'" "O5'" .
MGT "H5'1" "C5'" . .
MGT "H5'2" "C5'" . .
MGT "O5'" "C5'" PA .
MGT PA "O5'" O3A .
MGT O1A PA . .
MGT O2A PA . .
MGT O3A PA PB .
MGT PB O3A O3B .
MGT O1B PB . .
MGT O2B PB . .
MGT O3B PB PG .
MGT PG O3B O3G .
MGT O1G PG . .
MGT O2G PG . .
MGT O3G PG . END
MGT "C4'" "O4'" . ADD
MGT N9 C8 . ADD
MGT 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
MGT O1G PG deloc 1.510 0.020
MGT O2G PG deloc 1.510 0.020
MGT O3G PG deloc 1.510 0.020
MGT PG O3B single 1.610 0.020
MGT O3B PB single 1.610 0.020
MGT O1B PB deloc 1.510 0.020
MGT O2B PB deloc 1.510 0.020
MGT PB O3A single 1.610 0.020
MGT O3A PA single 1.610 0.020
MGT O1A PA deloc 1.510 0.020
MGT O2A PA deloc 1.510 0.020
MGT PA "O5'" single 1.610 0.020
MGT "O5'" "C5'" single 1.426 0.020
MGT "C5'" "C4'" single 1.524 0.020
MGT "H5'1" "C5'" single 1.092 0.020
MGT "H5'2" "C5'" single 1.092 0.020
MGT "C4'" "O4'" single 1.426 0.020
MGT "C4'" "C3'" single 1.524 0.020
MGT "H4'" "C4'" single 1.099 0.020
MGT "O4'" "C1'" single 1.426 0.020
MGT "O3'" "C3'" single 1.432 0.020
MGT "C3'" "C2'" single 1.524 0.020
MGT "H3'" "C3'" single 1.099 0.020
MGT "HO3'" "O3'" single 0.967 0.020
MGT "O2'" "C2'" single 1.432 0.020
MGT "C2'" "C1'" single 1.524 0.020
MGT "H2'" "C2'" single 1.099 0.020
MGT "HO2'" "O2'" single 0.967 0.020
MGT "C1'" N9 single 1.485 0.020
MGT "H1'" "C1'" single 1.099 0.020
MGT N9 C8 single 1.462 0.020
MGT N9 C4 single 1.337 0.020
MGT C8 N7 single 1.462 0.020
MGT H81 C8 single 1.092 0.020
MGT H82 C8 single 1.092 0.020
MGT CM7 N7 single 1.485 0.020
MGT N7 C5 single 1.337 0.020
MGT HM71 CM7 single 1.059 0.020
MGT HM72 CM7 single 1.059 0.020
MGT HM73 CM7 single 1.059 0.020
MGT C5 C6 single 1.490 0.020
MGT C5 C4 double 1.490 0.020
MGT C6 O6 double 1.250 0.020
MGT N1 C6 single 1.337 0.020
MGT C2 N1 single 1.337 0.020
MGT HN1 N1 single 1.040 0.020
MGT N2 C2 single 1.355 0.020
MGT N3 C2 double 1.350 0.020
MGT HN21 N2 single 1.010 0.020
MGT HN22 N2 single 1.010 0.020
MGT 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
MGT O6 C6 N1 120.000 3.000
MGT O6 C6 C5 120.000 3.000
MGT N1 C6 C5 120.000 3.000
MGT C6 N1 HN1 120.000 3.000
MGT C6 N1 C2 120.000 3.000
MGT HN1 N1 C2 120.000 3.000
MGT N1 C2 N2 120.000 3.000
MGT N1 C2 N3 120.000 3.000
MGT N2 C2 N3 120.000 3.000
MGT C2 N2 HN22 120.000 3.000
MGT C2 N2 HN21 120.000 3.000
MGT HN22 N2 HN21 120.000 3.000
MGT C2 N3 C4 120.000 3.000
MGT N3 C4 C5 120.000 3.000
MGT N3 C4 N9 132.000 3.000
MGT C5 C4 N9 108.000 3.000
MGT C4 C5 N7 108.000 3.000
MGT C4 C5 C6 120.000 3.000
MGT N7 C5 C6 120.000 3.000
MGT C5 N7 CM7 126.000 3.000
MGT C5 N7 C8 126.000 3.000
MGT CM7 N7 C8 108.000 3.000
MGT N7 CM7 HM73 109.470 3.000
MGT N7 CM7 HM72 109.470 3.000
MGT N7 CM7 HM71 109.470 3.000
MGT HM73 CM7 HM72 109.470 3.000
MGT HM73 CM7 HM71 109.470 3.000
MGT HM72 CM7 HM71 109.470 3.000
MGT N7 C8 H82 109.500 3.000
MGT N7 C8 H81 109.500 3.000
MGT N7 C8 N9 109.500 3.000
MGT H82 C8 H81 107.900 3.000
MGT H82 C8 N9 109.500 3.000
MGT H81 C8 N9 109.500 3.000
MGT C4 N9 "C1'" 126.000 3.000
MGT C4 N9 C8 126.000 3.000
MGT "C1'" N9 C8 108.000 3.000
MGT N9 "C1'" "H1'" 109.470 3.000
MGT N9 "C1'" "O4'" 109.470 3.000
MGT N9 "C1'" "C2'" 109.470 3.000
MGT "H1'" "C1'" "O4'" 109.470 3.000
MGT "H1'" "C1'" "C2'" 108.340 3.000
MGT "O4'" "C1'" "C2'" 109.470 3.000
MGT "C1'" "O4'" "C4'" 111.800 3.000
MGT "C1'" "C2'" "H2'" 108.340 3.000
MGT "C1'" "C2'" "O2'" 109.470 3.000
MGT "C1'" "C2'" "C3'" 111.000 3.000
MGT "H2'" "C2'" "O2'" 109.470 3.000
MGT "H2'" "C2'" "C3'" 108.340 3.000
MGT "O2'" "C2'" "C3'" 109.470 3.000
MGT "C2'" "O2'" "HO2'" 109.470 3.000
MGT "C2'" "C3'" "H3'" 108.340 3.000
MGT "C2'" "C3'" "O3'" 109.470 3.000
MGT "C2'" "C3'" "C4'" 111.000 3.000
MGT "H3'" "C3'" "O3'" 109.470 3.000
MGT "H3'" "C3'" "C4'" 108.340 3.000
MGT "O3'" "C3'" "C4'" 109.470 3.000
MGT "C3'" "O3'" "HO3'" 109.470 3.000
MGT "C3'" "C4'" "H4'" 108.340 3.000
MGT "C3'" "C4'" "C5'" 111.000 3.000
MGT "C3'" "C4'" "O4'" 109.470 3.000
MGT "H4'" "C4'" "C5'" 108.340 3.000
MGT "H4'" "C4'" "O4'" 109.470 3.000
MGT "C5'" "C4'" "O4'" 109.470 3.000
MGT "C4'" "C5'" "H5'1" 109.470 3.000
MGT "C4'" "C5'" "H5'2" 109.470 3.000
MGT "C4'" "C5'" "O5'" 109.470 3.000
MGT "H5'1" "C5'" "H5'2" 107.900 3.000
MGT "H5'1" "C5'" "O5'" 109.470 3.000
MGT "H5'2" "C5'" "O5'" 109.470 3.000
MGT "C5'" "O5'" PA 120.500 3.000
MGT "O5'" PA O1A 108.200 3.000
MGT "O5'" PA O2A 108.200 3.000
MGT "O5'" PA O3A 102.600 3.000
MGT O1A PA O2A 119.900 3.000
MGT O1A PA O3A 108.200 3.000
MGT O2A PA O3A 108.200 3.000
MGT PA O3A PB 120.500 3.000
MGT O3A PB O1B 108.200 3.000
MGT O3A PB O2B 108.200 3.000
MGT O3A PB O3B 102.600 3.000
MGT O1B PB O2B 119.900 3.000
MGT O1B PB O3B 108.200 3.000
MGT O2B PB O3B 108.200 3.000
MGT PB O3B PG 120.500 3.000
MGT O3B PG O1G 108.200 3.000
MGT O3B PG O2G 108.200 3.000
MGT O3B PG O3G 108.200 3.000
MGT O1G PG O2G 119.900 3.000
MGT O1G PG O3G 119.900 3.000
MGT 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
MGT CONST_1 O6 C6 N1 C2 180.000 0.000 0
MGT CONST_2 C6 N1 C2 N3 0.000 0.000 0
MGT CONST_3 N1 C2 N2 HN21 179.958 0.000 0
MGT CONST_4 N1 C2 N3 C4 0.000 0.000 0
MGT CONST_5 C2 N3 C4 N9 180.000 0.000 0
MGT CONST_6 N3 C4 C5 N7 180.000 0.000 0
MGT CONST_7 C4 C5 C6 O6 180.000 0.000 0
MGT CONST_8 C4 C5 N7 C8 0.000 0.000 0
MGT var_1 C5 N7 CM7 HM71 -0.324 20.000 1
MGT CONST_9 C5 N7 C8 N9 0.000 0.000 0
MGT CONST_10 N3 C4 N9 "C1'" 0.000 0.000 0
MGT CONST_11 C4 N9 C8 N7 0.000 0.000 0
MGT var_2 C4 N9 "C1'" "C2'" -58.470 20.000 1
MGT var_3 N9 "C1'" "O4'" "C4'" -150.000 20.000 1
MGT var_4 N9 "C1'" "C2'" "C3'" 150.000 20.000 3
MGT var_5 "C1'" "C2'" "O2'" "HO2'" -176.160 20.000 1
MGT var_6 "C1'" "C2'" "C3'" "C4'" 0.000 20.000 3
MGT var_7 "C2'" "C3'" "O3'" "HO3'" 65.361 20.000 1
MGT var_8 "C2'" "C3'" "C4'" "C5'" -150.000 20.000 3
MGT var_9 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
MGT var_10 "C3'" "C4'" "C5'" "O5'" 176.920 20.000 3
MGT var_11 "C4'" "C5'" "O5'" PA 179.997 20.000 1
MGT var_12 "C5'" "O5'" PA O3A -179.999 20.000 1
MGT var_13 "O5'" PA O3A PB 180.000 20.000 1
MGT var_14 PA O3A PB O3B -179.994 20.000 1
MGT var_15 O3A PB O3B PG 179.994 20.000 1
MGT var_16 PB O3B PG O3G -60.009 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
MGT chir_01 "C4'" "C5'" "O4'" "C3'" negativ
MGT chir_02 "C3'" "C4'" "O3'" "C2'" negativ
MGT chir_03 "C2'" "C3'" "O2'" "C1'" negativ
MGT 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
MGT plan-1 N9 0.020
MGT plan-1 "C1'" 0.020
MGT plan-1 C8 0.020
MGT plan-1 C4 0.020
MGT plan-1 N7 0.020
MGT plan-1 CM7 0.020
MGT plan-1 C5 0.020
MGT plan-1 C6 0.020
MGT plan-1 N1 0.020
MGT plan-1 C2 0.020
MGT plan-1 N3 0.020
MGT plan-1 O6 0.020
MGT plan-1 HN1 0.020
MGT plan-1 N2 0.020
MGT plan-1 HN22 0.020
MGT plan-1 HN21 0.020
MGT plan-2 N2 0.020
MGT plan-2 C2 0.020
MGT plan-2 HN21 0.020
MGT plan-2 HN22 0.020
# ------------------------------------------------------
|
