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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
M2T M2T '5'-deoxy-5'-(dimethyl-lambda~4~-sulf' non-polymer 40 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_M2T
#
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
M2T "O3'" O OH1 0.000 0.000 0.000 0.000
M2T "HO3'" H H 0.000 0.288 0.738 0.554
M2T "C3'" C CH1 0.000 -1.176 -0.584 0.561
M2T "H3'" H H 0.000 -0.989 -0.912 1.593
M2T "C4'" C CH1 0.000 -1.659 -1.770 -0.304
M2T "H4'" H H 0.000 -1.294 -1.664 -1.336
M2T "C5'" C CH2 0.000 -1.184 -3.095 0.295
M2T "H5'" H H 0.000 -1.658 -3.245 1.267
M2T "H5'A" H H 0.000 -0.099 -3.069 0.420
M2T SD S ST 0.000 -1.633 -4.454 -0.813
M2T HSD H H 0.000 -0.555 -4.332 -1.400
M2T CE C CH3 0.000 -0.878 -5.636 0.330
M2T HEB H H 0.000 -0.965 -6.637 -0.038
M2T HEA H H 0.000 0.162 -5.428 0.468
M2T HE H H 0.000 -1.349 -5.598 1.290
M2T CG C CH3 0.000 -2.083 -5.812 -1.921
M2T HGB H H 0.000 -3.145 -5.933 -1.970
M2T HGA H H 0.000 -1.728 -5.633 -2.914
M2T HG H H 0.000 -1.664 -6.738 -1.586
M2T "C2'" C CH1 0.000 -2.353 0.416 0.516
M2T "H2'" H H 0.000 -2.752 0.588 1.525
M2T "O2'" O OH1 0.000 -1.938 1.650 -0.075
M2T "HO2'" H H 0.000 -1.280 2.073 0.493
M2T "C1'" C CH1 0.000 -3.407 -0.282 -0.372
M2T "H1'" H H 0.000 -3.314 0.055 -1.413
M2T "O4'" O O2 0.000 -3.100 -1.690 -0.270
M2T N9 N NR5 0.000 -4.756 -0.016 0.132
M2T C8 C CR15 0.000 -5.455 -0.786 1.013
M2T H8 H H 0.000 -5.095 -1.707 1.454
M2T N7 N NRD5 0.000 -6.619 -0.252 1.245
M2T C5 C CR56 0.000 -6.744 0.888 0.522
M2T C4 C CR56 0.000 -5.551 1.053 -0.200
M2T C6 C CR6 0.000 -7.752 1.854 0.368
M2T N6 N NH2 0.000 -8.948 1.745 1.054
M2T HN6A H H 0.000 -9.114 0.962 1.680
M2T HN6 H H 0.000 -9.674 2.446 0.940
M2T N1 N NRD6 0.000 -7.529 2.877 -0.451
M2T C2 C CR16 0.000 -6.389 2.989 -1.110
M2T H2 H H 0.000 -6.249 3.838 -1.768
M2T N3 N NRD6 0.000 -5.418 2.108 -0.996
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
M2T "O3'" n/a "C3'" START
M2T "HO3'" "O3'" . .
M2T "C3'" "O3'" "C2'" .
M2T "H3'" "C3'" . .
M2T "C4'" "C3'" "C5'" .
M2T "H4'" "C4'" . .
M2T "C5'" "C4'" SD .
M2T "H5'" "C5'" . .
M2T "H5'A" "C5'" . .
M2T SD "C5'" CG .
M2T HSD SD . .
M2T CE SD HE .
M2T HEB CE . .
M2T HEA CE . .
M2T HE CE . .
M2T CG SD HG .
M2T HGB CG . .
M2T HGA CG . .
M2T HG CG . .
M2T "C2'" "C3'" "C1'" .
M2T "H2'" "C2'" . .
M2T "O2'" "C2'" "HO2'" .
M2T "HO2'" "O2'" . .
M2T "C1'" "C2'" N9 .
M2T "H1'" "C1'" . .
M2T "O4'" "C1'" . .
M2T N9 "C1'" C8 .
M2T C8 N9 N7 .
M2T H8 C8 . .
M2T N7 C8 C5 .
M2T C5 N7 C6 .
M2T C4 C5 . .
M2T C6 C5 N1 .
M2T N6 C6 HN6 .
M2T HN6A N6 . .
M2T HN6 N6 . .
M2T N1 C6 C2 .
M2T C2 N1 N3 .
M2T H2 C2 . .
M2T N3 C2 . END
M2T "C4'" "O4'" . ADD
M2T N9 C4 . ADD
M2T 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
M2T CG SD single 1.662 0.020
M2T HG CG single 1.059 0.020
M2T HGA CG single 1.059 0.020
M2T HGB CG single 1.059 0.020
M2T CE SD single 1.662 0.020
M2T SD "C5'" single 1.662 0.020
M2T HE CE single 1.059 0.020
M2T HEA CE single 1.059 0.020
M2T HEB CE single 1.059 0.020
M2T "C5'" "C4'" single 1.524 0.020
M2T "H5'" "C5'" single 1.092 0.020
M2T "H5'A" "C5'" single 1.092 0.020
M2T "C4'" "O4'" single 1.426 0.020
M2T "C4'" "C3'" single 1.524 0.020
M2T "H4'" "C4'" single 1.099 0.020
M2T "O4'" "C1'" single 1.426 0.020
M2T N9 "C1'" single 1.485 0.020
M2T "C1'" "C2'" single 1.524 0.020
M2T "H1'" "C1'" single 1.099 0.020
M2T C8 N9 single 1.337 0.020
M2T N9 C4 single 1.337 0.020
M2T C4 C5 single 1.490 0.020
M2T C4 N3 double 1.355 0.020
M2T N3 C2 single 1.337 0.020
M2T C2 N1 double 1.337 0.020
M2T H2 C2 single 1.083 0.020
M2T N1 C6 single 1.350 0.020
M2T C6 C5 double 1.490 0.020
M2T N6 C6 single 1.355 0.020
M2T HN6 N6 single 1.010 0.020
M2T HN6A N6 single 1.010 0.020
M2T C5 N7 single 1.350 0.020
M2T N7 C8 double 1.350 0.020
M2T H8 C8 single 1.083 0.020
M2T "O2'" "C2'" single 1.432 0.020
M2T "C2'" "C3'" single 1.524 0.020
M2T "H2'" "C2'" single 1.099 0.020
M2T "HO2'" "O2'" single 0.967 0.020
M2T "C3'" "O3'" single 1.432 0.020
M2T "H3'" "C3'" single 1.099 0.020
M2T "HO3'" "O3'" single 0.967 0.020
M2T HSD SD single 1.234 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
M2T "HO3'" "O3'" "C3'" 109.470 3.000
M2T "O3'" "C3'" "H3'" 109.470 3.000
M2T "O3'" "C3'" "C4'" 109.470 3.000
M2T "O3'" "C3'" "C2'" 109.470 3.000
M2T "H3'" "C3'" "C4'" 108.340 3.000
M2T "H3'" "C3'" "C2'" 108.340 3.000
M2T "C4'" "C3'" "C2'" 111.000 3.000
M2T "C3'" "C4'" "H4'" 108.340 3.000
M2T "C3'" "C4'" "C5'" 111.000 3.000
M2T "C3'" "C4'" "O4'" 109.470 3.000
M2T "H4'" "C4'" "C5'" 108.340 3.000
M2T "H4'" "C4'" "O4'" 109.470 3.000
M2T "C5'" "C4'" "O4'" 109.470 3.000
M2T "C4'" "C5'" "H5'" 109.470 3.000
M2T "C4'" "C5'" "H5'A" 109.470 3.000
M2T "C4'" "C5'" SD 109.500 3.000
M2T "H5'" "C5'" "H5'A" 107.900 3.000
M2T "H5'" "C5'" SD 109.500 3.000
M2T "H5'A" "C5'" SD 109.500 3.000
M2T "C5'" SD HSD 109.500 3.000
M2T "C5'" SD CE 109.500 3.000
M2T "C5'" SD CG 109.500 3.000
M2T HSD SD CE 109.500 3.000
M2T HSD SD CG 109.500 3.000
M2T CE SD CG 109.500 3.000
M2T SD CE HEB 109.500 3.000
M2T SD CE HEA 109.500 3.000
M2T SD CE HE 109.500 3.000
M2T HEB CE HEA 109.470 3.000
M2T HEB CE HE 109.470 3.000
M2T HEA CE HE 109.470 3.000
M2T SD CG HGB 109.500 3.000
M2T SD CG HGA 109.500 3.000
M2T SD CG HG 109.500 3.000
M2T HGB CG HGA 109.470 3.000
M2T HGB CG HG 109.470 3.000
M2T HGA CG HG 109.470 3.000
M2T "C3'" "C2'" "H2'" 108.340 3.000
M2T "C3'" "C2'" "O2'" 109.470 3.000
M2T "C3'" "C2'" "C1'" 111.000 3.000
M2T "H2'" "C2'" "O2'" 109.470 3.000
M2T "H2'" "C2'" "C1'" 108.340 3.000
M2T "O2'" "C2'" "C1'" 109.470 3.000
M2T "C2'" "O2'" "HO2'" 109.470 3.000
M2T "C2'" "C1'" "H1'" 108.340 3.000
M2T "C2'" "C1'" "O4'" 109.470 3.000
M2T "C2'" "C1'" N9 109.470 3.000
M2T "H1'" "C1'" "O4'" 109.470 3.000
M2T "H1'" "C1'" N9 109.470 3.000
M2T "O4'" "C1'" N9 109.470 3.000
M2T "C1'" "O4'" "C4'" 111.800 3.000
M2T "C1'" N9 C8 126.000 3.000
M2T "C1'" N9 C4 126.000 3.000
M2T C8 N9 C4 108.000 3.000
M2T N9 C8 H8 126.000 3.000
M2T N9 C8 N7 108.000 3.000
M2T H8 C8 N7 126.000 3.000
M2T C8 N7 C5 108.000 3.000
M2T N7 C5 C4 108.000 3.000
M2T N7 C5 C6 132.000 3.000
M2T C4 C5 C6 120.000 3.000
M2T C5 C4 N9 108.000 3.000
M2T C5 C4 N3 120.000 3.000
M2T N9 C4 N3 132.000 3.000
M2T C5 C6 N6 120.000 3.000
M2T C5 C6 N1 120.000 3.000
M2T N6 C6 N1 120.000 3.000
M2T C6 N6 HN6A 120.000 3.000
M2T C6 N6 HN6 120.000 3.000
M2T HN6A N6 HN6 120.000 3.000
M2T C6 N1 C2 120.000 3.000
M2T N1 C2 H2 120.000 3.000
M2T N1 C2 N3 120.000 3.000
M2T H2 C2 N3 120.000 3.000
M2T C2 N3 C4 120.000 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
M2T var_1 "HO3'" "O3'" "C3'" "C2'" 65.419 20.000 1
M2T var_2 "O3'" "C3'" "C4'" "C5'" 90.000 20.000 3
M2T var_3 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
M2T var_4 "C3'" "C4'" "C5'" SD -174.950 20.000 3
M2T var_5 "C4'" "C5'" SD CG -66.705 20.000 1
M2T var_6 "C5'" SD CE HE 59.994 20.000 1
M2T var_7 "C5'" SD CG HG -119.986 20.000 1
M2T var_8 "O3'" "C3'" "C2'" "C1'" 120.000 20.000 3
M2T var_9 "C3'" "C2'" "O2'" "HO2'" -65.358 20.000 1
M2T var_10 "C3'" "C2'" "C1'" N9 150.000 20.000 3
M2T var_11 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
M2T var_12 "C2'" "C1'" N9 C8 -92.138 20.000 1
M2T CONST_1 "C1'" N9 C4 C5 180.000 0.000 0
M2T CONST_2 "C1'" N9 C8 N7 180.000 0.000 0
M2T CONST_3 N9 C8 N7 C5 0.000 0.000 0
M2T CONST_4 C8 N7 C5 C6 180.000 0.000 0
M2T CONST_5 N7 C5 C4 N9 0.000 0.000 0
M2T CONST_6 C5 C4 N3 C2 0.000 0.000 0
M2T CONST_7 N7 C5 C6 N1 180.000 0.000 0
M2T CONST_8 C5 C6 N6 HN6 179.978 0.000 0
M2T CONST_9 C5 C6 N1 C2 0.000 0.000 0
M2T CONST_10 C6 N1 C2 N3 0.000 0.000 0
M2T CONST_11 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
M2T chir_01 SD CG CE "C5'" positiv
M2T chir_02 "C4'" "C5'" "O4'" "C3'" negativ
M2T chir_03 "C1'" "O4'" N9 "C2'" negativ
M2T chir_04 "C2'" "C1'" "O2'" "C3'" positiv
M2T 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
M2T plan-1 N9 0.020
M2T plan-1 "C1'" 0.020
M2T plan-1 C4 0.020
M2T plan-1 C8 0.020
M2T plan-1 N7 0.020
M2T plan-1 N3 0.020
M2T plan-1 C5 0.020
M2T plan-1 C2 0.020
M2T plan-1 N1 0.020
M2T plan-1 C6 0.020
M2T plan-1 H2 0.020
M2T plan-1 N6 0.020
M2T plan-1 H8 0.020
M2T plan-1 HN6A 0.020
M2T plan-1 HN6 0.020
M2T plan-2 N6 0.020
M2T plan-2 C6 0.020
M2T plan-2 HN6 0.020
M2T plan-2 HN6A 0.020
# ------------------------------------------------------
|
