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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
MA6 MA6 '6N-DIMETHYLADENOSINE-5'-MONOPHOSHATE' RNA 41 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MA6
#
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
MA6 OP3 O OP -0.666 0.000 0.000 0.000
MA6 P P P 0.000 -0.340 -1.313 -0.670
MA6 OP1 O OP -0.666 0.389 -2.440 0.029
MA6 OP2 O OP -0.666 0.082 -1.264 -2.122
MA6 "O5'" O O2 0.000 -1.928 -1.566 -0.581
MA6 "C5'" C CH2 0.000 -2.557 -0.475 -1.254
MA6 "H5'" H H 0.000 -2.225 -0.449 -2.294
MA6 "H5''" H H 0.000 -2.284 0.461 -0.762
MA6 "C4'" C CH1 0.000 -4.076 -0.653 -1.206
MA6 "H4'" H H 0.000 -4.366 -1.586 -1.709
MA6 "C3'" C CH1 0.000 -4.783 0.553 -1.861
MA6 "H3'" H H 0.000 -4.138 1.442 -1.829
MA6 "C2'" C CH1 0.000 -6.045 0.767 -0.990
MA6 "H2'" H H 0.000 -6.026 1.763 -0.526
MA6 "O2'" O OH1 0.000 -7.227 0.604 -1.775
MA6 "HO2'" H H 0.000 -7.238 1.265 -2.480
MA6 "C1'" C CH1 0.000 -5.944 -0.333 0.088
MA6 "H1'" H H 0.000 -6.523 -1.217 -0.213
MA6 "O4'" O O2 0.000 -4.539 -0.655 0.162
MA6 N9 N NR5 0.000 -6.419 0.172 1.378
MA6 C4 C CR56 0.000 -7.702 0.092 1.859
MA6 N3 N NRD6 0.000 -8.847 -0.407 1.402
MA6 C8 C CR15 0.000 -5.670 0.808 2.320
MA6 H8 H H 0.000 -4.612 1.023 2.232
MA6 N7 N NRD5 0.000 -6.412 1.120 3.343
MA6 C5 C CR56 0.000 -7.683 0.710 3.120
MA6 C6 C CR6 0.000 -8.882 0.763 3.851
MA6 N6 N NT 0.000 -8.922 1.354 5.101
MA6 C10 C CH3 0.000 -8.105 0.519 5.990
MA6 H103 H H 0.000 -8.192 0.872 6.985
MA6 H102 H H 0.000 -8.442 -0.484 5.941
MA6 H101 H H 0.000 -7.092 0.567 5.686
MA6 C9 C CH3 0.000 -10.309 1.245 5.574
MA6 H93 H H 0.000 -10.952 1.747 4.899
MA6 H92 H H 0.000 -10.583 0.224 5.631
MA6 H91 H H 0.000 -10.390 1.686 6.534
MA6 N1 N NRD6 0.000 -9.976 0.238 3.311
MA6 C2 C CR16 0.000 -9.947 -0.329 2.119
MA6 H2 H H 0.000 -10.862 -0.744 1.716
MA6 "O3'" O OH1 0.000 -5.150 0.248 -3.208
MA6 "HO3'" H H 0.000 -5.586 1.035 -3.563
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
MA6 OP3 n/a P START
MA6 P OP3 "O5'" .
MA6 OP1 P . .
MA6 OP2 P . .
MA6 "O5'" P "C5'" .
MA6 "C5'" "O5'" "C4'" .
MA6 "H5'" "C5'" . .
MA6 "H5''" "C5'" . .
MA6 "C4'" "C5'" "C3'" .
MA6 "H4'" "C4'" . .
MA6 "C3'" "C4'" "O3'" .
MA6 "H3'" "C3'" . .
MA6 "C2'" "C3'" "C1'" .
MA6 "H2'" "C2'" . .
MA6 "O2'" "C2'" "HO2'" .
MA6 "HO2'" "O2'" . .
MA6 "C1'" "C2'" N9 .
MA6 "H1'" "C1'" . .
MA6 "O4'" "C1'" . .
MA6 N9 "C1'" C8 .
MA6 C4 N9 N3 .
MA6 N3 C4 . .
MA6 C8 N9 N7 .
MA6 H8 C8 . .
MA6 N7 C8 C5 .
MA6 C5 N7 C6 .
MA6 C6 C5 N1 .
MA6 N6 C6 C9 .
MA6 C10 N6 H101 .
MA6 H103 C10 . .
MA6 H102 C10 . .
MA6 H101 C10 . .
MA6 C9 N6 H91 .
MA6 H93 C9 . .
MA6 H92 C9 . .
MA6 H91 C9 . .
MA6 N1 C6 C2 .
MA6 C2 N1 H2 .
MA6 H2 C2 . .
MA6 "O3'" "C3'" . END
MA6 "HO3'" "O3'" . .
MA6 C4 C5 . ADD
MA6 C2 N3 . ADD
MA6 "C4'" "O4'" . 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
MA6 C2 N3 double 1.337 0.020
MA6 C2 N1 single 1.337 0.020
MA6 H2 C2 single 1.083 0.020
MA6 C4 C5 double 1.490 0.020
MA6 C4 N9 single 1.337 0.020
MA6 N3 C4 single 1.355 0.020
MA6 C6 C5 single 1.490 0.020
MA6 C5 N7 single 1.350 0.020
MA6 OP1 P deloc 1.510 0.020
MA6 OP2 P deloc 1.510 0.020
MA6 P OP3 deloc 1.510 0.020
MA6 "O5'" P single 1.610 0.020
MA6 "C5'" "O5'" single 1.426 0.020
MA6 "C4'" "C5'" single 1.524 0.020
MA6 "H5'" "C5'" single 1.092 0.020
MA6 "H5''" "C5'" single 1.092 0.020
MA6 "C4'" "O4'" single 1.426 0.020
MA6 "C3'" "C4'" single 1.524 0.020
MA6 "H4'" "C4'" single 1.099 0.020
MA6 "O4'" "C1'" single 1.426 0.020
MA6 N9 "C1'" single 1.485 0.020
MA6 "C1'" "C2'" single 1.524 0.020
MA6 "H1'" "C1'" single 1.099 0.020
MA6 C8 N9 single 1.337 0.020
MA6 N1 C6 double 1.350 0.020
MA6 N6 C6 single 1.405 0.020
MA6 C9 N6 single 1.469 0.020
MA6 C10 N6 single 1.469 0.020
MA6 H91 C9 single 1.059 0.020
MA6 H92 C9 single 1.059 0.020
MA6 H93 C9 single 1.059 0.020
MA6 H101 C10 single 1.059 0.020
MA6 H102 C10 single 1.059 0.020
MA6 H103 C10 single 1.059 0.020
MA6 N7 C8 double 1.350 0.020
MA6 H8 C8 single 1.083 0.020
MA6 "O2'" "C2'" single 1.432 0.020
MA6 "C2'" "C3'" single 1.524 0.020
MA6 "H2'" "C2'" single 1.099 0.020
MA6 "HO2'" "O2'" single 0.967 0.020
MA6 "O3'" "C3'" single 1.432 0.020
MA6 "H3'" "C3'" single 1.099 0.020
MA6 "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
MA6 OP3 P OP1 119.900 3.000
MA6 OP3 P OP2 119.900 3.000
MA6 OP3 P "O5'" 108.200 3.000
MA6 OP1 P OP2 119.900 3.000
MA6 OP1 P "O5'" 108.200 3.000
MA6 OP2 P "O5'" 108.200 3.000
MA6 P "O5'" "C5'" 120.500 3.000
MA6 "O5'" "C5'" "H5'" 109.470 3.000
MA6 "O5'" "C5'" "H5''" 109.470 3.000
MA6 "O5'" "C5'" "C4'" 109.470 3.000
MA6 "H5'" "C5'" "H5''" 107.900 3.000
MA6 "H5'" "C5'" "C4'" 109.470 3.000
MA6 "H5''" "C5'" "C4'" 109.470 3.000
MA6 "C5'" "C4'" "H4'" 108.340 3.000
MA6 "C5'" "C4'" "C3'" 111.000 3.000
MA6 "C5'" "C4'" "O4'" 109.470 3.000
MA6 "H4'" "C4'" "C3'" 108.340 3.000
MA6 "H4'" "C4'" "O4'" 109.470 3.000
MA6 "C3'" "C4'" "O4'" 109.470 3.000
MA6 "C4'" "C3'" "H3'" 108.340 3.000
MA6 "C4'" "C3'" "C2'" 111.000 3.000
MA6 "C4'" "C3'" "O3'" 109.470 3.000
MA6 "H3'" "C3'" "C2'" 108.340 3.000
MA6 "H3'" "C3'" "O3'" 109.470 3.000
MA6 "C2'" "C3'" "O3'" 109.470 3.000
MA6 "C3'" "C2'" "H2'" 108.340 3.000
MA6 "C3'" "C2'" "O2'" 109.470 3.000
MA6 "C3'" "C2'" "C1'" 111.000 3.000
MA6 "H2'" "C2'" "O2'" 109.470 3.000
MA6 "H2'" "C2'" "C1'" 108.340 3.000
MA6 "O2'" "C2'" "C1'" 109.470 3.000
MA6 "C2'" "O2'" "HO2'" 109.470 3.000
MA6 "C2'" "C1'" "H1'" 108.340 3.000
MA6 "C2'" "C1'" "O4'" 109.470 3.000
MA6 "C2'" "C1'" N9 109.470 3.000
MA6 "H1'" "C1'" "O4'" 109.470 3.000
MA6 "H1'" "C1'" N9 109.470 3.000
MA6 "O4'" "C1'" N9 109.470 3.000
MA6 "C1'" "O4'" "C4'" 111.800 3.000
MA6 "C1'" N9 C4 126.000 3.000
MA6 "C1'" N9 C8 126.000 3.000
MA6 C4 N9 C8 108.000 3.000
MA6 N9 C4 N3 132.000 3.000
MA6 N9 C4 C5 108.000 3.000
MA6 N3 C4 C5 120.000 3.000
MA6 C4 N3 C2 120.000 3.000
MA6 N9 C8 H8 126.000 3.000
MA6 N9 C8 N7 108.000 3.000
MA6 H8 C8 N7 126.000 3.000
MA6 C8 N7 C5 108.000 3.000
MA6 N7 C5 C6 132.000 3.000
MA6 N7 C5 C4 108.000 3.000
MA6 C6 C5 C4 120.000 3.000
MA6 C5 C6 N6 120.000 3.000
MA6 C5 C6 N1 120.000 3.000
MA6 N6 C6 N1 120.000 3.000
MA6 C6 N6 C10 109.500 3.000
MA6 C6 N6 C9 109.500 3.000
MA6 C10 N6 C9 109.470 3.000
MA6 N6 C10 H103 109.470 3.000
MA6 N6 C10 H102 109.470 3.000
MA6 N6 C10 H101 109.470 3.000
MA6 H103 C10 H102 109.470 3.000
MA6 H103 C10 H101 109.470 3.000
MA6 H102 C10 H101 109.470 3.000
MA6 N6 C9 H93 109.470 3.000
MA6 N6 C9 H92 109.470 3.000
MA6 N6 C9 H91 109.470 3.000
MA6 H93 C9 H92 109.470 3.000
MA6 H93 C9 H91 109.470 3.000
MA6 H92 C9 H91 109.470 3.000
MA6 C6 N1 C2 120.000 3.000
MA6 N1 C2 H2 120.000 3.000
MA6 N1 C2 N3 120.000 3.000
MA6 H2 C2 N3 120.000 3.000
MA6 "C3'" "O3'" "HO3'" 109.470 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
MA6 var_1 OP3 P "O5'" "C5'" 59.960 20.000 1
MA6 var_2 P "O5'" "C5'" "C4'" -179.992 20.000 1
MA6 var_3 "O5'" "C5'" "C4'" "C3'" 176.952 20.000 3
MA6 var_4 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
MA6 var_5 "C5'" "C4'" "C3'" "O3'" 90.000 20.000 3
MA6 var_6 "C4'" "C3'" "C2'" "C1'" 0.000 20.000 3
MA6 var_7 "C3'" "C2'" "O2'" "HO2'" -61.444 20.000 1
MA6 var_8 "C3'" "C2'" "C1'" N9 150.000 20.000 3
MA6 var_9 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
MA6 var_10 "C2'" "C1'" N9 C8 -88.492 20.000 1
MA6 CONST_1 "C1'" N9 C4 N3 0.000 0.000 0
MA6 CONST_2 N9 C4 C5 N7 0.000 0.000 0
MA6 CONST_3 N9 C4 N3 C2 180.000 0.000 0
MA6 CONST_4 "C1'" N9 C8 N7 180.000 0.000 0
MA6 CONST_5 N9 C8 N7 C5 0.000 0.000 0
MA6 CONST_6 C8 N7 C5 C6 180.000 0.000 0
MA6 CONST_7 N7 C5 C6 N1 180.000 0.000 0
MA6 var_11 C5 C6 N6 C9 179.660 20.000 1
MA6 var_12 C6 N6 C10 H101 66.181 20.000 1
MA6 var_13 C6 N6 C9 H91 179.971 20.000 1
MA6 CONST_8 C5 C6 N1 C2 0.000 0.000 0
MA6 CONST_9 C6 N1 C2 N3 0.000 0.000 0
MA6 CONST_10 N1 C2 N3 C4 0.000 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
MA6 chir_01 "C4'" "C5'" "O4'" "C3'" negativ
MA6 chir_02 "C1'" "O4'" N9 "C2'" negativ
MA6 chir_03 N6 C6 C9 C10 negativ
MA6 chir_04 "C2'" "C1'" "O2'" "C3'" positiv
MA6 chir_05 "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
MA6 plan-1 C4 0.020
MA6 plan-1 C5 0.020
MA6 plan-1 N9 0.020
MA6 plan-1 N3 0.020
MA6 plan-1 N7 0.020
MA6 plan-1 C8 0.020
MA6 plan-1 C6 0.020
MA6 plan-1 "C1'" 0.020
MA6 plan-1 C2 0.020
MA6 plan-1 N1 0.020
MA6 plan-1 N6 0.020
MA6 plan-1 H8 0.020
MA6 plan-1 H2 0.020
# ------------------------------------------------------
|
