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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
DTM DTM '"2,4-DIAMINO-6-[N-(3',4',5'-TRIMETHO' non-polymer 49 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DTM
#
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
DTM "N4'" N NH2 0.000 0.000 0.000 0.000
DTM HN41 H H 0.000 0.978 0.267 0.027
DTM HN42 H H 0.000 -0.577 0.154 0.820
DTM C4B C CR6 0.000 -0.539 -0.564 -1.137
DTM "N3'" N NRD6 0.000 0.207 -0.770 -2.212
DTM C2B C CR6 0.000 -0.305 -1.313 -3.313
DTM "N2'" N NH2 0.000 0.525 -1.502 -4.403
DTM HN22 H H 0.000 0.165 -1.913 -5.259
DTM HN21 H H 0.000 1.502 -1.232 -4.360
DTM C4A C CR66 0.000 -1.904 -0.937 -1.184
DTM C8A C CR66 0.000 -2.407 -1.511 -2.377
DTM "N1'" N NRD6 0.000 -1.568 -1.677 -3.410
DTM "N8'" N NRD6 0.000 -3.689 -1.872 -2.454
DTM "C7'" C CR16 0.000 -4.509 -1.709 -1.441
DTM "H7'" H H 0.000 -5.543 -2.016 -1.544
DTM C6B C CR6 0.000 -4.083 -1.149 -0.236
DTM C5B C CR16 0.000 -2.765 -0.750 -0.096
DTM "H5'" H H 0.000 -2.410 -0.306 0.826
DTM "N9'" N N 0.000 -4.984 -0.989 0.824
DTM "CN'" C CH3 0.000 -4.530 -0.402 2.087
DTM HCN3 H H 0.000 -3.756 -0.998 2.498
DTM HCN2 H H 0.000 -4.164 0.578 1.912
DTM HCN1 H H 0.000 -5.340 -0.357 2.769
DTM "C9'" C CH2 0.000 -6.378 -1.409 0.669
DTM HC91 H H 0.000 -6.774 -1.717 1.639
DTM HC92 H H 0.000 -6.429 -2.248 -0.027
DTM "C1'" C CR6 0.000 -7.192 -0.259 0.134
DTM "C6'" C CR16 0.000 -7.795 0.625 1.009
DTM "H6'" H H 0.000 -7.681 0.489 2.078
DTM "C5'" C CR6 0.000 -8.546 1.683 0.522
DTM "O5'" O O2 0.000 -9.138 2.552 1.383
DTM C51 C CH3 0.000 -8.810 2.113 2.704
DTM H513 H H 0.000 -9.175 1.130 2.851
DTM H512 H H 0.000 -7.758 2.120 2.827
DTM H511 H H 0.000 -9.252 2.764 3.413
DTM "C4'" C CR6 0.000 -8.684 1.860 -0.849
DTM "O4'" O O2 0.000 -9.419 2.899 -1.332
DTM C41 C CH3 0.000 -8.522 4.000 -1.491
DTM H413 H H 0.000 -8.093 4.246 -0.554
DTM H412 H H 0.000 -7.754 3.735 -2.171
DTM H411 H H 0.000 -9.052 4.837 -1.866
DTM "C3'" C CR6 0.000 -8.081 0.967 -1.726
DTM "C2'" C CR16 0.000 -7.333 -0.089 -1.230
DTM "H2'" H H 0.000 -6.858 -0.783 -1.913
DTM "O3'" O O2 0.000 -8.218 1.133 -3.069
DTM C31 C CH3 0.000 -7.488 0.075 -3.692
DTM H313 H H 0.000 -6.469 0.134 -3.409
DTM H312 H H 0.000 -7.886 -0.857 -3.386
DTM H311 H H 0.000 -7.568 0.163 -4.745
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
DTM "N4'" n/a C4B START
DTM HN41 "N4'" . .
DTM HN42 "N4'" . .
DTM C4B "N4'" C4A .
DTM "N3'" C4B C2B .
DTM C2B "N3'" "N2'" .
DTM "N2'" C2B HN21 .
DTM HN22 "N2'" . .
DTM HN21 "N2'" . .
DTM C4A C4B C8A .
DTM C8A C4A "N8'" .
DTM "N1'" C8A . .
DTM "N8'" C8A "C7'" .
DTM "C7'" "N8'" C6B .
DTM "H7'" "C7'" . .
DTM C6B "C7'" "N9'" .
DTM C5B C6B "H5'" .
DTM "H5'" C5B . .
DTM "N9'" C6B "C9'" .
DTM "CN'" "N9'" HCN1 .
DTM HCN3 "CN'" . .
DTM HCN2 "CN'" . .
DTM HCN1 "CN'" . .
DTM "C9'" "N9'" "C1'" .
DTM HC91 "C9'" . .
DTM HC92 "C9'" . .
DTM "C1'" "C9'" "C6'" .
DTM "C6'" "C1'" "C5'" .
DTM "H6'" "C6'" . .
DTM "C5'" "C6'" "C4'" .
DTM "O5'" "C5'" C51 .
DTM C51 "O5'" H511 .
DTM H513 C51 . .
DTM H512 C51 . .
DTM H511 C51 . .
DTM "C4'" "C5'" "C3'" .
DTM "O4'" "C4'" C41 .
DTM C41 "O4'" H411 .
DTM H413 C41 . .
DTM H412 C41 . .
DTM H411 C41 . .
DTM "C3'" "C4'" "O3'" .
DTM "C2'" "C3'" "H2'" .
DTM "H2'" "C2'" . .
DTM "O3'" "C3'" C31 .
DTM C31 "O3'" H311 .
DTM H313 C31 . .
DTM H312 C31 . .
DTM H311 C31 . END
DTM C2B "N1'" . ADD
DTM C4A C5B . ADD
DTM "C1'" "C2'" . 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
DTM C2B "N1'" double 1.350 0.020
DTM "N2'" C2B single 1.355 0.020
DTM C2B "N3'" single 1.350 0.020
DTM C4A C4B single 1.490 0.020
DTM "N3'" C4B double 1.350 0.020
DTM C4B "N4'" single 1.355 0.020
DTM C4A C5B double 1.390 0.020
DTM C8A C4A single 1.490 0.020
DTM C5B C6B single 1.390 0.020
DTM "H5'" C5B single 1.083 0.020
DTM C6B "C7'" double 1.390 0.020
DTM "N9'" C6B single 1.400 0.020
DTM "C7'" "N8'" single 1.337 0.020
DTM "H7'" "C7'" single 1.083 0.020
DTM "N1'" C8A single 1.350 0.020
DTM "N8'" C8A double 1.350 0.020
DTM "C1'" "C9'" single 1.511 0.020
DTM "C9'" "N9'" single 1.455 0.020
DTM HC91 "C9'" single 1.092 0.020
DTM HC92 "C9'" single 1.092 0.020
DTM "C1'" "C2'" double 1.390 0.020
DTM "C6'" "C1'" single 1.390 0.020
DTM "C2'" "C3'" single 1.390 0.020
DTM "H2'" "C2'" single 1.083 0.020
DTM "C3'" "C4'" double 1.487 0.020
DTM "O3'" "C3'" single 1.370 0.020
DTM "C4'" "C5'" single 1.487 0.020
DTM "O4'" "C4'" single 1.370 0.020
DTM "C5'" "C6'" double 1.390 0.020
DTM "O5'" "C5'" single 1.370 0.020
DTM "H6'" "C6'" single 1.083 0.020
DTM C31 "O3'" single 1.426 0.020
DTM H311 C31 single 1.059 0.020
DTM H312 C31 single 1.059 0.020
DTM H313 C31 single 1.059 0.020
DTM C41 "O4'" single 1.426 0.020
DTM H411 C41 single 1.059 0.020
DTM H412 C41 single 1.059 0.020
DTM H413 C41 single 1.059 0.020
DTM C51 "O5'" single 1.426 0.020
DTM H511 C51 single 1.059 0.020
DTM H512 C51 single 1.059 0.020
DTM H513 C51 single 1.059 0.020
DTM "CN'" "N9'" single 1.455 0.020
DTM HCN1 "CN'" single 1.059 0.020
DTM HCN2 "CN'" single 1.059 0.020
DTM HCN3 "CN'" single 1.059 0.020
DTM HN21 "N2'" single 1.010 0.020
DTM HN22 "N2'" single 1.010 0.020
DTM HN41 "N4'" single 1.010 0.020
DTM HN42 "N4'" single 1.010 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
DTM HN41 "N4'" HN42 120.000 3.000
DTM HN41 "N4'" C4B 120.000 3.000
DTM HN42 "N4'" C4B 120.000 3.000
DTM "N4'" C4B "N3'" 120.000 3.000
DTM "N4'" C4B C4A 120.000 3.000
DTM "N3'" C4B C4A 120.000 3.000
DTM C4B "N3'" C2B 120.000 3.000
DTM "N3'" C2B "N2'" 120.000 3.000
DTM "N3'" C2B "N1'" 120.000 3.000
DTM "N2'" C2B "N1'" 120.000 3.000
DTM C2B "N2'" HN22 120.000 3.000
DTM C2B "N2'" HN21 120.000 3.000
DTM HN22 "N2'" HN21 120.000 3.000
DTM C4B C4A C8A 120.000 3.000
DTM C4B C4A C5B 120.000 3.000
DTM C8A C4A C5B 120.000 3.000
DTM C4A C8A "N1'" 120.000 3.000
DTM C4A C8A "N8'" 120.000 3.000
DTM "N1'" C8A "N8'" 120.000 3.000
DTM C8A "N1'" C2B 120.000 3.000
DTM C8A "N8'" "C7'" 120.000 3.000
DTM "N8'" "C7'" "H7'" 120.000 3.000
DTM "N8'" "C7'" C6B 120.000 3.000
DTM "H7'" "C7'" C6B 120.000 3.000
DTM "C7'" C6B C5B 120.000 3.000
DTM "C7'" C6B "N9'" 120.000 3.000
DTM C5B C6B "N9'" 120.000 3.000
DTM C6B C5B "H5'" 120.000 3.000
DTM C6B C5B C4A 120.000 3.000
DTM "H5'" C5B C4A 120.000 3.000
DTM C6B "N9'" "CN'" 120.000 3.000
DTM C6B "N9'" "C9'" 120.000 3.000
DTM "CN'" "N9'" "C9'" 120.000 3.000
DTM "N9'" "CN'" HCN3 109.470 3.000
DTM "N9'" "CN'" HCN2 109.470 3.000
DTM "N9'" "CN'" HCN1 109.470 3.000
DTM HCN3 "CN'" HCN2 109.470 3.000
DTM HCN3 "CN'" HCN1 109.470 3.000
DTM HCN2 "CN'" HCN1 109.470 3.000
DTM "N9'" "C9'" HC91 109.470 3.000
DTM "N9'" "C9'" HC92 109.470 3.000
DTM "N9'" "C9'" "C1'" 109.470 3.000
DTM HC91 "C9'" HC92 107.900 3.000
DTM HC91 "C9'" "C1'" 109.470 3.000
DTM HC92 "C9'" "C1'" 109.470 3.000
DTM "C9'" "C1'" "C6'" 120.000 3.000
DTM "C9'" "C1'" "C2'" 120.000 3.000
DTM "C6'" "C1'" "C2'" 120.000 3.000
DTM "C1'" "C6'" "H6'" 120.000 3.000
DTM "C1'" "C6'" "C5'" 120.000 3.000
DTM "H6'" "C6'" "C5'" 120.000 3.000
DTM "C6'" "C5'" "O5'" 120.000 3.000
DTM "C6'" "C5'" "C4'" 120.000 3.000
DTM "O5'" "C5'" "C4'" 120.000 3.000
DTM "C5'" "O5'" C51 120.000 3.000
DTM "O5'" C51 H513 109.470 3.000
DTM "O5'" C51 H512 109.470 3.000
DTM "O5'" C51 H511 109.470 3.000
DTM H513 C51 H512 109.470 3.000
DTM H513 C51 H511 109.470 3.000
DTM H512 C51 H511 109.470 3.000
DTM "C5'" "C4'" "O4'" 120.000 3.000
DTM "C5'" "C4'" "C3'" 120.000 3.000
DTM "O4'" "C4'" "C3'" 120.000 3.000
DTM "C4'" "O4'" C41 120.000 3.000
DTM "O4'" C41 H413 109.470 3.000
DTM "O4'" C41 H412 109.470 3.000
DTM "O4'" C41 H411 109.470 3.000
DTM H413 C41 H412 109.470 3.000
DTM H413 C41 H411 109.470 3.000
DTM H412 C41 H411 109.470 3.000
DTM "C4'" "C3'" "C2'" 120.000 3.000
DTM "C4'" "C3'" "O3'" 120.000 3.000
DTM "C2'" "C3'" "O3'" 120.000 3.000
DTM "C3'" "C2'" "H2'" 120.000 3.000
DTM "C3'" "C2'" "C1'" 120.000 3.000
DTM "H2'" "C2'" "C1'" 120.000 3.000
DTM "C3'" "O3'" C31 120.000 3.000
DTM "O3'" C31 H313 109.470 3.000
DTM "O3'" C31 H312 109.470 3.000
DTM "O3'" C31 H311 109.470 3.000
DTM H313 C31 H312 109.470 3.000
DTM H313 C31 H311 109.470 3.000
DTM H312 C31 H311 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
DTM CONST_1 HN42 "N4'" C4B C4A 0.117 0.000 0
DTM CONST_2 "N4'" C4B "N3'" C2B 180.000 0.000 0
DTM CONST_3 C4B "N3'" C2B "N2'" 180.000 0.000 0
DTM CONST_4 "N3'" C2B "N1'" C8A 0.000 0.000 0
DTM CONST_5 "N3'" C2B "N2'" HN21 0.019 0.000 0
DTM CONST_6 "N4'" C4B C4A C8A 180.000 0.000 0
DTM CONST_7 C4B C4A C5B C6B 180.000 0.000 0
DTM CONST_8 C4B C4A C8A "N8'" 180.000 0.000 0
DTM CONST_9 C4A C8A "N1'" C2B 0.000 0.000 0
DTM CONST_10 C4A C8A "N8'" "C7'" 0.000 0.000 0
DTM CONST_11 C8A "N8'" "C7'" C6B 0.000 0.000 0
DTM CONST_12 "N8'" "C7'" C6B "N9'" 180.000 0.000 0
DTM CONST_13 "C7'" C6B C5B C4A 0.000 0.000 0
DTM var_1 "C7'" C6B "N9'" "C9'" 0.005 20.000 1
DTM var_2 C6B "N9'" "CN'" HCN1 179.966 20.000 1
DTM var_3 C6B "N9'" "C9'" "C1'" -89.982 20.000 1
DTM var_4 "N9'" "C9'" "C1'" "C6'" -89.937 20.000 2
DTM CONST_14 "C9'" "C1'" "C2'" "C3'" 180.000 0.000 0
DTM CONST_15 "C9'" "C1'" "C6'" "C5'" 180.000 0.000 0
DTM CONST_16 "C1'" "C6'" "C5'" "C4'" 0.000 0.000 0
DTM var_5 "C6'" "C5'" "O5'" C51 -0.118 20.000 1
DTM var_6 "C5'" "O5'" C51 H511 -179.998 20.000 1
DTM CONST_17 "C6'" "C5'" "C4'" "C3'" 0.000 0.000 0
DTM var_7 "C5'" "C4'" "O4'" C41 90.084 20.000 1
DTM var_8 "C4'" "O4'" C41 H411 -179.969 20.000 1
DTM CONST_18 "C5'" "C4'" "C3'" "O3'" 180.000 0.000 0
DTM CONST_19 "C4'" "C3'" "C2'" "C1'" 0.000 0.000 0
DTM var_9 "C4'" "C3'" "O3'" C31 179.720 20.000 1
DTM var_10 "C3'" "O3'" C31 H311 179.955 20.000 1
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
DTM plan-1 C2B 0.020
DTM plan-1 "N1'" 0.020
DTM plan-1 "N2'" 0.020
DTM plan-1 "N3'" 0.020
DTM plan-1 C4B 0.020
DTM plan-1 C4A 0.020
DTM plan-1 "N4'" 0.020
DTM plan-1 C5B 0.020
DTM plan-1 C8A 0.020
DTM plan-1 C6B 0.020
DTM plan-1 "C7'" 0.020
DTM plan-1 "N8'" 0.020
DTM plan-1 "H5'" 0.020
DTM plan-1 "N9'" 0.020
DTM plan-1 "H7'" 0.020
DTM plan-1 HN22 0.020
DTM plan-1 HN21 0.020
DTM plan-1 HN41 0.020
DTM plan-1 HN42 0.020
DTM plan-2 "C1'" 0.020
DTM plan-2 "C9'" 0.020
DTM plan-2 "C2'" 0.020
DTM plan-2 "C6'" 0.020
DTM plan-2 "C3'" 0.020
DTM plan-2 "C4'" 0.020
DTM plan-2 "C5'" 0.020
DTM plan-2 "H2'" 0.020
DTM plan-2 "O3'" 0.020
DTM plan-2 "O4'" 0.020
DTM plan-2 "O5'" 0.020
DTM plan-2 "H6'" 0.020
DTM plan-3 "N2'" 0.020
DTM plan-3 C2B 0.020
DTM plan-3 HN21 0.020
DTM plan-3 HN22 0.020
DTM plan-4 "N4'" 0.020
DTM plan-4 C4B 0.020
DTM plan-4 HN41 0.020
DTM plan-4 HN42 0.020
DTM plan-5 "N9'" 0.020
DTM plan-5 C6B 0.020
DTM plan-5 "C9'" 0.020
DTM plan-5 "CN'" 0.020
# ------------------------------------------------------
|
