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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
MTE MTE '"PHOSPHONIC ACIDMONO-(2-AMINO-5,6-DI' non-polymer 36 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MTE
#
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
MTE O3P O OP -0.666 0.000 0.000 0.000
MTE P P P 0.000 -0.798 0.046 1.284
MTE O1P O OP -0.666 -1.156 1.481 1.603
MTE O2P O OP -0.666 0.028 -0.530 2.413
MTE "O4'" O O2 0.000 -2.146 -0.817 1.109
MTE "C4'" C CH2 0.000 -2.879 -0.225 0.036
MTE "H4'1" H H 0.000 -2.278 -0.255 -0.876
MTE "H4'2" H H 0.000 -3.112 0.813 0.282
MTE "C3'" C CH1 0.000 -4.179 -1.002 -0.183
MTE "H3'" H H 0.000 -3.936 -2.049 -0.411
MTE "C2'" C C 0.000 -4.912 -0.403 -1.350
MTE "S2'" S SH1 0.000 -4.003 0.073 -2.781
MTE H2S H H 0.000 -4.836 0.475 -3.747
MTE "C1'" C C 0.000 -6.238 -0.222 -1.343
MTE "S1'" S SH1 0.000 -7.030 0.483 -2.750
MTE H1S H H 0.000 -8.003 -0.322 -3.186
MTE C6 C CH1 0.000 -7.034 -0.620 -0.125
MTE H6 H H 0.000 -7.981 -1.092 -0.425
MTE "O3'" O O2 0.000 -4.956 -0.956 1.012
MTE C7 C CH1 0.000 -6.200 -1.590 0.720
MTE H7 H H 0.000 -6.032 -2.528 0.172
MTE N8 N NH1 0.000 -6.914 -1.851 1.972
MTE HN8 H H 0.000 -7.002 -2.796 2.320
MTE C10 C CR6 0.000 -7.469 -0.795 2.675
MTE N1 N NRD6 0.000 -7.817 -0.935 3.960
MTE C9 C CR6 0.000 -7.668 0.422 2.039
MTE N5 N NH1 0.000 -7.296 0.578 0.688
MTE HN5 H H 0.000 -7.210 1.500 0.284
MTE C4 C CR6 0.000 -8.236 1.479 2.756
MTE O4 O O 0.000 -8.426 2.563 2.226
MTE N3 N NR16 0.000 -8.574 1.273 4.048
MTE HN3 H H 0.000 -9.006 2.041 4.600
MTE C2 C CR6 0.000 -8.349 0.064 4.630
MTE N2 N NH2 0.000 -8.693 -0.119 5.945
MTE HN22 H H 0.000 -9.104 0.639 6.476
MTE HN21 H H 0.000 -8.538 -1.014 6.394
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
MTE O3P n/a P START
MTE P O3P "O4'" .
MTE O1P P . .
MTE O2P P . .
MTE "O4'" P "C4'" .
MTE "C4'" "O4'" "C3'" .
MTE "H4'1" "C4'" . .
MTE "H4'2" "C4'" . .
MTE "C3'" "C4'" "O3'" .
MTE "H3'" "C3'" . .
MTE "C2'" "C3'" "C1'" .
MTE "S2'" "C2'" H2S .
MTE H2S "S2'" . .
MTE "C1'" "C2'" C6 .
MTE "S1'" "C1'" H1S .
MTE H1S "S1'" . .
MTE C6 "C1'" H6 .
MTE H6 C6 . .
MTE "O3'" "C3'" C7 .
MTE C7 "O3'" N8 .
MTE H7 C7 . .
MTE N8 C7 C10 .
MTE HN8 N8 . .
MTE C10 N8 C9 .
MTE N1 C10 . .
MTE C9 C10 C4 .
MTE N5 C9 HN5 .
MTE HN5 N5 . .
MTE C4 C9 N3 .
MTE O4 C4 . .
MTE N3 C4 C2 .
MTE HN3 N3 . .
MTE C2 N3 N2 .
MTE N2 C2 HN21 .
MTE HN22 N2 . .
MTE HN21 N2 . END
MTE N1 C2 . ADD
MTE N5 C6 . ADD
MTE C6 C7 . 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
MTE N1 C2 double 1.350 0.020
MTE N1 C10 single 1.350 0.020
MTE N2 C2 single 1.355 0.020
MTE C2 N3 single 1.337 0.020
MTE HN21 N2 single 1.010 0.020
MTE HN22 N2 single 1.010 0.020
MTE N3 C4 single 1.337 0.020
MTE HN3 N3 single 1.040 0.020
MTE O4 C4 double 1.250 0.020
MTE C4 C9 single 1.487 0.020
MTE N5 C6 single 1.450 0.020
MTE N5 C9 single 1.350 0.020
MTE HN5 N5 single 1.010 0.020
MTE C6 C7 single 1.524 0.020
MTE C6 "C1'" single 1.500 0.020
MTE H6 C6 single 1.099 0.020
MTE N8 C7 single 1.450 0.020
MTE C7 "O3'" single 1.426 0.020
MTE H7 C7 single 1.099 0.020
MTE C10 N8 single 1.350 0.020
MTE HN8 N8 single 1.010 0.020
MTE C9 C10 double 1.487 0.020
MTE "S1'" "C1'" single 1.690 0.020
MTE "C1'" "C2'" double 1.330 0.020
MTE H1S "S1'" single 1.330 0.020
MTE "S2'" "C2'" single 1.690 0.020
MTE "C2'" "C3'" single 1.500 0.020
MTE H2S "S2'" single 1.330 0.020
MTE "O3'" "C3'" single 1.426 0.020
MTE "C3'" "C4'" single 1.524 0.020
MTE "H3'" "C3'" single 1.099 0.020
MTE "C4'" "O4'" single 1.426 0.020
MTE "H4'1" "C4'" single 1.092 0.020
MTE "H4'2" "C4'" single 1.092 0.020
MTE "O4'" P single 1.610 0.020
MTE O1P P deloc 1.510 0.020
MTE O2P P deloc 1.510 0.020
MTE P O3P deloc 1.510 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
MTE O3P P O1P 119.900 3.000
MTE O3P P O2P 119.900 3.000
MTE O3P P "O4'" 108.200 3.000
MTE O1P P O2P 119.900 3.000
MTE O1P P "O4'" 108.200 3.000
MTE O2P P "O4'" 108.200 3.000
MTE P "O4'" "C4'" 120.500 3.000
MTE "O4'" "C4'" "H4'1" 109.470 3.000
MTE "O4'" "C4'" "H4'2" 109.470 3.000
MTE "O4'" "C4'" "C3'" 109.470 3.000
MTE "H4'1" "C4'" "H4'2" 107.900 3.000
MTE "H4'1" "C4'" "C3'" 109.470 3.000
MTE "H4'2" "C4'" "C3'" 109.470 3.000
MTE "C4'" "C3'" "H3'" 108.340 3.000
MTE "C4'" "C3'" "C2'" 109.470 3.000
MTE "C4'" "C3'" "O3'" 109.470 3.000
MTE "H3'" "C3'" "C2'" 108.810 3.000
MTE "H3'" "C3'" "O3'" 109.470 3.000
MTE "C2'" "C3'" "O3'" 109.470 3.000
MTE "C3'" "C2'" "S2'" 120.000 3.000
MTE "C3'" "C2'" "C1'" 120.000 3.000
MTE "S2'" "C2'" "C1'" 120.000 3.000
MTE "C2'" "S2'" H2S 109.500 3.000
MTE "C2'" "C1'" "S1'" 120.000 3.000
MTE "C2'" "C1'" C6 120.000 3.000
MTE "S1'" "C1'" C6 120.000 3.000
MTE "C1'" "S1'" H1S 109.500 3.000
MTE "C1'" C6 H6 108.810 3.000
MTE "C1'" C6 N5 111.600 3.000
MTE "C1'" C6 C7 109.470 3.000
MTE N5 C6 C7 110.000 3.000
MTE H6 C6 N5 108.550 3.000
MTE H6 C6 C7 108.340 3.000
MTE "C3'" "O3'" C7 111.800 3.000
MTE "O3'" C7 H7 109.470 3.000
MTE "O3'" C7 N8 109.500 3.000
MTE "O3'" C7 C6 109.470 3.000
MTE H7 C7 N8 108.550 3.000
MTE H7 C7 C6 108.340 3.000
MTE N8 C7 C6 110.000 3.000
MTE C7 N8 HN8 118.500 3.000
MTE C7 N8 C10 120.000 3.000
MTE HN8 N8 C10 120.000 3.000
MTE N8 C10 N1 120.000 3.000
MTE N8 C10 C9 120.000 3.000
MTE N1 C10 C9 120.000 3.000
MTE C10 N1 C2 120.000 3.000
MTE C10 C9 N5 120.000 3.000
MTE C10 C9 C4 120.000 3.000
MTE N5 C9 C4 120.000 3.000
MTE C9 N5 HN5 120.000 3.000
MTE C9 N5 C6 120.000 3.000
MTE HN5 N5 C6 118.500 3.000
MTE C9 C4 O4 120.000 3.000
MTE C9 C4 N3 120.000 3.000
MTE O4 C4 N3 120.000 3.000
MTE C4 N3 HN3 120.000 3.000
MTE C4 N3 C2 120.000 3.000
MTE HN3 N3 C2 120.000 3.000
MTE N3 C2 N2 120.000 3.000
MTE N3 C2 N1 120.000 3.000
MTE N2 C2 N1 120.000 3.000
MTE C2 N2 HN22 120.000 3.000
MTE C2 N2 HN21 120.000 3.000
MTE HN22 N2 HN21 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
MTE var_1 O3P P "O4'" "C4'" -60.008 20.000 1
MTE var_2 P "O4'" "C4'" "C3'" -179.982 20.000 1
MTE var_3 "O4'" "C4'" "C3'" "O3'" 60.036 20.000 3
MTE var_4 "C4'" "C3'" "C2'" "C1'" -150.000 20.000 3
MTE var_5 "C3'" "C2'" "S2'" H2S 174.725 20.000 1
MTE var_6 "C3'" "C2'" "C1'" C6 0.000 20.000 1
MTE var_7 "C2'" "C1'" "S1'" H1S 124.969 20.000 1
MTE var_8 "C2'" "C1'" C6 N5 90.000 20.000 3
MTE var_9 "C1'" C6 C7 "O3'" 60.000 20.000 3
MTE var_10 "C4'" "C3'" "O3'" C7 180.000 20.000 1
MTE var_11 "C3'" "O3'" C7 N8 180.000 20.000 1
MTE var_12 "O3'" C7 N8 C10 60.000 20.000 3
MTE var_13 C7 N8 C10 C9 30.000 20.000 1
MTE CONST_1 N8 C10 N1 C2 180.000 0.000 0
MTE CONST_2 C10 N1 C2 N3 0.000 0.000 0
MTE CONST_3 N8 C10 C9 C4 180.000 0.000 0
MTE var_14 C10 C9 N5 C6 30.000 20.000 1
MTE var_15 C9 N5 C6 "C1'" -150.000 20.000 3
MTE CONST_4 C10 C9 C4 N3 0.000 0.000 0
MTE CONST_5 C9 C4 N3 C2 0.000 0.000 0
MTE CONST_6 C4 N3 C2 N2 180.000 0.000 0
MTE CONST_7 N3 C2 N2 HN21 179.682 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
MTE chir_01 C6 N5 C7 "C1'" positiv
MTE chir_02 C7 C6 N8 "O3'" positiv
MTE chir_03 "C3'" "C2'" "O3'" "C4'" 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
MTE plan-1 N1 0.020
MTE plan-1 C2 0.020
MTE plan-1 C10 0.020
MTE plan-1 N3 0.020
MTE plan-1 C4 0.020
MTE plan-1 C9 0.020
MTE plan-1 N2 0.020
MTE plan-1 HN3 0.020
MTE plan-1 O4 0.020
MTE plan-1 N5 0.020
MTE plan-1 N8 0.020
MTE plan-1 HN22 0.020
MTE plan-1 HN21 0.020
MTE plan-1 HN5 0.020
MTE plan-1 HN8 0.020
MTE plan-2 N2 0.020
MTE plan-2 C2 0.020
MTE plan-2 HN21 0.020
MTE plan-2 HN22 0.020
MTE plan-3 N5 0.020
MTE plan-3 C6 0.020
MTE plan-3 C9 0.020
MTE plan-3 HN5 0.020
MTE plan-4 N8 0.020
MTE plan-4 C7 0.020
MTE plan-4 C10 0.020
MTE plan-4 HN8 0.020
MTE plan-5 "C1'" 0.020
MTE plan-5 C6 0.020
MTE plan-5 "S1'" 0.020
MTE plan-5 "C2'" 0.020
MTE plan-6 "C2'" 0.020
MTE plan-6 "C1'" 0.020
MTE plan-6 "S2'" 0.020
MTE plan-6 "C3'" 0.020
# ------------------------------------------------------
|
