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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
MA7 MA7 '1N-METHYLADENOSINE-5'-MONOPHOSPHATE ' DNA 38 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MA7
#
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
MA7 OP3 O OP -0.666 0.000 0.000 0.000
MA7 P P P 0.000 -0.446 1.293 0.646
MA7 OP1 O OP -0.666 0.674 2.162 1.177
MA7 OP2 O OP -0.666 -1.312 1.933 -0.417
MA7 "O5'" O O2 0.000 -1.511 0.795 1.759
MA7 "C5'" C CH2 0.000 -2.590 -0.023 1.343
MA7 "H5'" H H 0.000 -2.207 -0.945 0.900
MA7 "H5''" H H 0.000 -3.196 0.509 0.607
MA7 "C4'" C CH1 0.000 -3.444 -0.359 2.558
MA7 "H4'" H H 0.000 -2.828 -0.861 3.318
MA7 "O4'" O O2 0.000 -3.966 0.876 3.092
MA7 "C1'" C CH1 0.000 -5.400 0.861 2.971
MA7 "H1'" H H 0.000 -5.830 0.582 3.944
MA7 N9 N NR5 0.000 -5.883 2.190 2.614
MA7 C8 C CR15 0.000 -5.232 3.103 1.824
MA7 H8 H H 0.000 -4.264 2.928 1.370
MA7 N7 N NRD5 0.000 -5.919 4.218 1.682
MA7 C5 C CR56 0.000 -7.062 4.018 2.409
MA7 C4 C CR56 0.000 -7.064 2.766 2.997
MA7 N3 N NRD6 0.000 -8.017 2.236 3.775
MA7 C2 C CR16 0.000 -9.068 3.053 3.973
MA7 H2 H H 0.000 -9.879 2.689 4.591
MA7 N1 N NR6 1.000 -9.185 4.312 3.447
MA7 CN C CH3 0.000 -10.376 5.102 3.738
MA7 HN3 H H 0.000 -10.088 6.057 4.090
MA7 HN2 H H 0.000 -10.951 5.208 2.855
MA7 HN1 H H 0.000 -10.952 4.610 4.478
MA7 C6 C CR6 0.000 -8.175 4.798 2.661
MA7 N6 N NH2 0.000 -8.291 6.090 2.118
MA7 H62 H H 0.000 -9.175 6.417 1.728
MA7 H61 H H 0.000 -7.494 6.725 2.102
MA7 "C3'" C CH1 0.000 -4.645 -1.232 2.211
MA7 "H3'" H H 0.000 -4.453 -1.854 1.325
MA7 "C2'" C CH2 0.000 -5.743 -0.224 1.961
MA7 "H2''" H H 0.000 -6.741 -0.615 2.169
MA7 "H2'" H H 0.000 -5.721 0.196 0.953
MA7 "O3'" O OH1 0.000 -5.006 -2.020 3.342
MA7 "HO3'" H H 0.000 -5.016 -1.421 4.104
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
MA7 OP3 n/a P START
MA7 P OP3 "O5'" .
MA7 OP1 P . .
MA7 OP2 P . .
MA7 "O5'" P "C5'" .
MA7 "C5'" "O5'" "C4'" .
MA7 "H5'" "C5'" . .
MA7 "H5''" "C5'" . .
MA7 "C4'" "C5'" "C3'" .
MA7 "H4'" "C4'" . .
MA7 "O4'" "C4'" "C1'" .
MA7 "C1'" "O4'" N9 .
MA7 "H1'" "C1'" . .
MA7 N9 "C1'" C4 .
MA7 C8 N9 N7 .
MA7 H8 C8 . .
MA7 N7 C8 C5 .
MA7 C5 N7 . .
MA7 C4 N9 N3 .
MA7 N3 C4 C2 .
MA7 C2 N3 N1 .
MA7 H2 C2 . .
MA7 N1 C2 C6 .
MA7 CN N1 HN1 .
MA7 HN3 CN . .
MA7 HN2 CN . .
MA7 HN1 CN . .
MA7 C6 N1 N6 .
MA7 N6 C6 H61 .
MA7 H62 N6 . .
MA7 H61 N6 . .
MA7 "C3'" "C4'" "O3'" .
MA7 "H3'" "C3'" . .
MA7 "C2'" "C3'" "H2'" .
MA7 "H2''" "C2'" . .
MA7 "H2'" "C2'" . .
MA7 "O3'" "C3'" . END
MA7 "HO3'" "O3'" . .
MA7 C4 C5 . ADD
MA7 C5 C6 . ADD
MA7 "C2'" "C1'" . 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
MA7 C2 N3 double 1.337 0.020
MA7 N1 C2 single 1.337 0.020
MA7 H2 C2 single 1.083 0.020
MA7 C4 C5 double 1.490 0.020
MA7 C4 N9 single 1.337 0.020
MA7 N3 C4 single 1.355 0.020
MA7 C5 C6 single 1.490 0.020
MA7 C5 N7 single 1.350 0.020
MA7 C6 N1 double 1.337 0.020
MA7 N6 C6 single 1.355 0.020
MA7 C8 N9 single 1.337 0.020
MA7 N7 C8 double 1.350 0.020
MA7 H8 C8 single 1.083 0.020
MA7 OP1 P deloc 1.510 0.020
MA7 OP2 P deloc 1.510 0.020
MA7 "O5'" P single 1.610 0.020
MA7 P OP3 deloc 1.510 0.020
MA7 "C5'" "O5'" single 1.426 0.020
MA7 N9 "C1'" single 1.485 0.020
MA7 CN N1 single 1.465 0.020
MA7 H61 N6 single 1.010 0.020
MA7 H62 N6 single 1.010 0.020
MA7 HN1 CN single 1.059 0.020
MA7 HN2 CN single 1.059 0.020
MA7 HN3 CN single 1.059 0.020
MA7 "C2'" "C1'" single 1.524 0.020
MA7 "C2'" "C3'" single 1.524 0.020
MA7 "H2'" "C2'" single 1.092 0.020
MA7 "H2''" "C2'" single 1.092 0.020
MA7 "C4'" "C5'" single 1.524 0.020
MA7 "H5'" "C5'" single 1.092 0.020
MA7 "H5''" "C5'" single 1.092 0.020
MA7 "O4'" "C4'" single 1.426 0.020
MA7 "C3'" "C4'" single 1.524 0.020
MA7 "H4'" "C4'" single 1.099 0.020
MA7 "C1'" "O4'" single 1.426 0.020
MA7 "H1'" "C1'" single 1.099 0.020
MA7 "O3'" "C3'" single 1.432 0.020
MA7 "H3'" "C3'" single 1.099 0.020
MA7 "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
MA7 OP3 P OP1 119.900 3.000
MA7 OP3 P OP2 119.900 3.000
MA7 OP3 P "O5'" 108.200 3.000
MA7 OP1 P OP2 119.900 3.000
MA7 OP1 P "O5'" 108.200 3.000
MA7 OP2 P "O5'" 108.200 3.000
MA7 P "O5'" "C5'" 120.500 3.000
MA7 "O5'" "C5'" "H5'" 109.470 3.000
MA7 "O5'" "C5'" "H5''" 109.470 3.000
MA7 "O5'" "C5'" "C4'" 109.470 3.000
MA7 "H5'" "C5'" "H5''" 107.900 3.000
MA7 "H5'" "C5'" "C4'" 109.470 3.000
MA7 "H5''" "C5'" "C4'" 109.470 3.000
MA7 "C5'" "C4'" "H4'" 108.340 3.000
MA7 "C5'" "C4'" "O4'" 109.470 3.000
MA7 "C5'" "C4'" "C3'" 111.000 3.000
MA7 "H4'" "C4'" "O4'" 109.470 3.000
MA7 "H4'" "C4'" "C3'" 108.340 3.000
MA7 "O4'" "C4'" "C3'" 109.470 3.000
MA7 "C4'" "O4'" "C1'" 111.800 3.000
MA7 "O4'" "C1'" "H1'" 109.470 3.000
MA7 "O4'" "C1'" N9 109.470 3.000
MA7 "O4'" "C1'" "C2'" 109.470 3.000
MA7 "H1'" "C1'" N9 109.470 3.000
MA7 "H1'" "C1'" "C2'" 108.340 3.000
MA7 N9 "C1'" "C2'" 109.470 3.000
MA7 "C1'" N9 C8 126.000 3.000
MA7 "C1'" N9 C4 126.000 3.000
MA7 C8 N9 C4 108.000 3.000
MA7 N9 C8 H8 126.000 3.000
MA7 N9 C8 N7 108.000 3.000
MA7 H8 C8 N7 126.000 3.000
MA7 C8 N7 C5 108.000 3.000
MA7 N7 C5 C4 108.000 3.000
MA7 N7 C5 C6 132.000 3.000
MA7 C4 C5 C6 120.000 3.000
MA7 N9 C4 N3 132.000 3.000
MA7 N9 C4 C5 108.000 3.000
MA7 N3 C4 C5 120.000 3.000
MA7 C4 N3 C2 120.000 3.000
MA7 N3 C2 H2 120.000 3.000
MA7 N3 C2 N1 120.000 3.000
MA7 H2 C2 N1 120.000 3.000
MA7 C2 N1 CN 120.000 3.000
MA7 C2 N1 C6 120.000 3.000
MA7 CN N1 C6 120.000 3.000
MA7 N1 CN HN3 109.470 3.000
MA7 N1 CN HN2 109.470 3.000
MA7 N1 CN HN1 109.470 3.000
MA7 HN3 CN HN2 109.470 3.000
MA7 HN3 CN HN1 109.470 3.000
MA7 HN2 CN HN1 109.470 3.000
MA7 N1 C6 N6 120.000 3.000
MA7 N1 C6 C5 120.000 3.000
MA7 N6 C6 C5 120.000 3.000
MA7 C6 N6 H62 120.000 3.000
MA7 C6 N6 H61 120.000 3.000
MA7 H62 N6 H61 120.000 3.000
MA7 "C4'" "C3'" "H3'" 108.340 3.000
MA7 "C4'" "C3'" "C2'" 111.000 3.000
MA7 "C4'" "C3'" "O3'" 109.470 3.000
MA7 "H3'" "C3'" "C2'" 108.340 3.000
MA7 "H3'" "C3'" "O3'" 109.470 3.000
MA7 "C2'" "C3'" "O3'" 109.470 3.000
MA7 "C3'" "C2'" "H2''" 109.470 3.000
MA7 "C3'" "C2'" "H2'" 109.470 3.000
MA7 "C3'" "C2'" "C1'" 111.000 3.000
MA7 "H2''" "C2'" "H2'" 107.900 3.000
MA7 "H2''" "C2'" "C1'" 109.470 3.000
MA7 "H2'" "C2'" "C1'" 109.470 3.000
MA7 "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
MA7 var_1 OP3 P "O5'" "C5'" -54.180 20.000 1
MA7 var_2 P "O5'" "C5'" "C4'" 179.954 20.000 1
MA7 var_3 "O5'" "C5'" "C4'" "C3'" 179.546 20.000 3
MA7 var_4 "C5'" "C4'" "O4'" "C1'" 120.000 20.000 1
MA7 var_5 "C4'" "O4'" "C1'" N9 -150.000 20.000 1
MA7 var_6 "O4'" "C1'" N9 C4 -146.511 20.000 1
MA7 CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
MA7 CONST_2 N9 C8 N7 C5 0.000 0.000 0
MA7 CONST_3 C8 N7 C5 C4 0.000 0.000 0
MA7 CONST_4 N7 C5 C6 N1 180.000 0.000 0
MA7 CONST_5 "C1'" N9 C4 N3 0.000 0.000 0
MA7 CONST_6 N9 C4 C5 N7 0.000 0.000 0
MA7 CONST_7 N9 C4 N3 C2 180.000 0.000 0
MA7 CONST_8 C4 N3 C2 N1 0.000 0.000 0
MA7 CONST_9 N3 C2 N1 C6 0.000 0.000 0
MA7 var_7 C2 N1 CN HN1 8.910 20.000 1
MA7 CONST_10 C2 N1 C6 N6 180.000 0.000 0
MA7 CONST_11 N1 C6 N6 H61 137.931 0.000 0
MA7 var_8 "C5'" "C4'" "C3'" "O3'" 150.000 20.000 3
MA7 var_9 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
MA7 var_10 "C3'" "C2'" "C1'" "O4'" 30.000 20.000 3
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
MA7 chir_01 "C4'" "C5'" "O4'" "C3'" negativ
MA7 chir_02 "C1'" N9 "C2'" "O4'" negativ
MA7 chir_03 "C3'" "C2'" "C4'" "O3'" negativ
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
MA7 plan-1 C4 0.020
MA7 plan-1 C5 0.020
MA7 plan-1 N9 0.020
MA7 plan-1 N3 0.020
MA7 plan-1 C8 0.020
MA7 plan-1 N7 0.020
MA7 plan-1 C6 0.020
MA7 plan-1 N1 0.020
MA7 plan-1 N6 0.020
MA7 plan-1 C2 0.020
MA7 plan-1 H8 0.020
MA7 plan-1 "C1'" 0.020
MA7 plan-1 CN 0.020
MA7 plan-1 H2 0.020
MA7 plan-1 H62 0.020
MA7 plan-1 H61 0.020
MA7 plan-2 N6 0.020
MA7 plan-2 C6 0.020
MA7 plan-2 H61 0.020
MA7 plan-2 H62 0.020
# ------------------------------------------------------
|
