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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
COG COG '2,4-DIAMINO-6-[N-(2',5'-DIMETHOXYBEN' non-polymer 46 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_COG
#
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
COG "N4'" N NH2 0.000 0.000 0.000 0.000
COG HN41 H H 0.000 1.011 0.082 0.038
COG HN42 H H 0.000 -0.428 -0.908 0.151
COG C4B C CR6 0.000 -0.782 1.108 -0.254
COG "N3'" N NRD6 0.000 -0.231 2.296 -0.452
COG C2B C CR6 0.000 -0.973 3.372 -0.697
COG "N2'" N NH2 0.000 -0.336 4.585 -0.895
COG HN22 H H 0.000 -0.875 5.425 -1.084
COG HN21 H H 0.000 0.676 4.649 -0.854
COG C4A C CR66 0.000 -2.194 1.004 -0.307
COG C8A C CR66 0.000 -2.943 2.175 -0.572
COG "N1'" N NRD6 0.000 -2.289 3.332 -0.758
COG "C8'" C CR16 0.000 -4.342 2.101 -0.631
COG "H8'" H H 0.000 -4.925 2.991 -0.832
COG C7B C CR16 0.000 -4.966 0.905 -0.435
COG "H7'" H H 0.000 -6.047 0.853 -0.481
COG C6B C CR6 0.000 -4.232 -0.254 -0.174
COG C5B C CR16 0.000 -2.854 -0.212 -0.104
COG "H5'" H H 0.000 -2.290 -1.112 0.106
COG "N6'" N N 0.000 -4.899 -1.467 0.023
COG C61 C CH3 0.000 -4.135 -2.686 0.297
COG H613 H H 0.000 -3.480 -2.885 -0.512
COG H612 H H 0.000 -3.570 -2.560 1.184
COG H611 H H 0.000 -4.801 -3.502 0.418
COG "C7'" C CH2 0.000 -6.361 -1.517 -0.044
COG "H7'1" H H 0.000 -6.676 -2.501 -0.398
COG "H7'2" H H 0.000 -6.720 -0.751 -0.735
COG "C1'" C CR6 0.000 -6.935 -1.268 1.327
COG "C6'" C CR16 0.000 -6.094 -1.035 2.396
COG "H6'" H H 0.000 -5.021 -1.028 2.249
COG "C5'" C CR6 0.000 -6.622 -0.809 3.659
COG "O5'" O O2 0.000 -5.793 -0.584 4.712
COG C51 C CH3 0.000 -6.624 -0.384 5.856
COG H513 H H 0.000 -7.257 0.449 5.693
COG H512 H H 0.000 -7.215 -1.248 6.020
COG H511 H H 0.000 -6.018 -0.206 6.707
COG "C4'" C CR16 0.000 -7.997 -0.809 3.844
COG "H4'" H H 0.000 -8.410 -0.630 4.829
COG "C3'" C CR16 0.000 -8.839 -1.038 2.774
COG "H3'" H H 0.000 -9.912 -1.037 2.920
COG "C2'" C CR6 0.000 -8.309 -1.268 1.513
COG "O2'" O O2 0.000 -9.138 -1.494 0.459
COG C21 C CH3 0.000 -10.474 -1.430 0.963
COG H213 H H 0.000 -10.606 -2.170 1.710
COG H212 H H 0.000 -10.649 -0.472 1.380
COG H211 H H 0.000 -11.158 -1.601 0.173
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
COG "N4'" n/a C4B START
COG HN41 "N4'" . .
COG HN42 "N4'" . .
COG C4B "N4'" C4A .
COG "N3'" C4B C2B .
COG C2B "N3'" "N2'" .
COG "N2'" C2B HN21 .
COG HN22 "N2'" . .
COG HN21 "N2'" . .
COG C4A C4B C8A .
COG C8A C4A "C8'" .
COG "N1'" C8A . .
COG "C8'" C8A C7B .
COG "H8'" "C8'" . .
COG C7B "C8'" C6B .
COG "H7'" C7B . .
COG C6B C7B "N6'" .
COG C5B C6B "H5'" .
COG "H5'" C5B . .
COG "N6'" C6B "C7'" .
COG C61 "N6'" H611 .
COG H613 C61 . .
COG H612 C61 . .
COG H611 C61 . .
COG "C7'" "N6'" "C1'" .
COG "H7'1" "C7'" . .
COG "H7'2" "C7'" . .
COG "C1'" "C7'" "C6'" .
COG "C6'" "C1'" "C5'" .
COG "H6'" "C6'" . .
COG "C5'" "C6'" "C4'" .
COG "O5'" "C5'" C51 .
COG C51 "O5'" H511 .
COG H513 C51 . .
COG H512 C51 . .
COG H511 C51 . .
COG "C4'" "C5'" "C3'" .
COG "H4'" "C4'" . .
COG "C3'" "C4'" "C2'" .
COG "H3'" "C3'" . .
COG "C2'" "C3'" "O2'" .
COG "O2'" "C2'" C21 .
COG C21 "O2'" H211 .
COG H213 C21 . .
COG H212 C21 . .
COG H211 C21 . END
COG C2B "N1'" . ADD
COG C4A C5B . ADD
COG "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
COG C2B "N1'" double 1.350 0.020
COG "N2'" C2B single 1.355 0.020
COG C2B "N3'" single 1.350 0.020
COG C4A C4B single 1.490 0.020
COG "N3'" C4B double 1.350 0.020
COG C4B "N4'" single 1.355 0.020
COG C4A C5B double 1.390 0.020
COG C8A C4A single 1.490 0.020
COG C5B C6B single 1.390 0.020
COG "H5'" C5B single 1.083 0.020
COG C6B C7B double 1.390 0.020
COG "N6'" C6B single 1.400 0.020
COG C7B "C8'" single 1.390 0.020
COG "H7'" C7B single 1.083 0.020
COG "N1'" C8A single 1.350 0.020
COG "C8'" C8A double 1.390 0.020
COG C21 "O2'" single 1.426 0.020
COG H211 C21 single 1.059 0.020
COG H212 C21 single 1.059 0.020
COG H213 C21 single 1.059 0.020
COG "C1'" "C7'" single 1.511 0.020
COG "C7'" "N6'" single 1.455 0.020
COG "H7'1" "C7'" single 1.092 0.020
COG "H7'2" "C7'" single 1.092 0.020
COG C61 "N6'" single 1.455 0.020
COG H611 C61 single 1.059 0.020
COG H612 C61 single 1.059 0.020
COG H613 C61 single 1.059 0.020
COG "C1'" "C2'" double 1.487 0.020
COG "C6'" "C1'" single 1.390 0.020
COG "C2'" "C3'" single 1.390 0.020
COG "O2'" "C2'" single 1.370 0.020
COG "C3'" "C4'" double 1.390 0.020
COG "H3'" "C3'" single 1.083 0.020
COG "C4'" "C5'" single 1.390 0.020
COG "H4'" "C4'" single 1.083 0.020
COG "C5'" "C6'" double 1.390 0.020
COG "O5'" "C5'" single 1.370 0.020
COG C51 "O5'" single 1.426 0.020
COG H511 C51 single 1.059 0.020
COG H512 C51 single 1.059 0.020
COG H513 C51 single 1.059 0.020
COG "H6'" "C6'" single 1.083 0.020
COG HN21 "N2'" single 1.010 0.020
COG HN22 "N2'" single 1.010 0.020
COG HN41 "N4'" single 1.010 0.020
COG HN42 "N4'" single 1.010 0.020
COG "H8'" "C8'" single 1.083 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
COG HN41 "N4'" HN42 120.000 3.000
COG HN41 "N4'" C4B 120.000 3.000
COG HN42 "N4'" C4B 120.000 3.000
COG "N4'" C4B "N3'" 120.000 3.000
COG "N4'" C4B C4A 120.000 3.000
COG "N3'" C4B C4A 120.000 3.000
COG C4B "N3'" C2B 120.000 3.000
COG "N3'" C2B "N2'" 120.000 3.000
COG "N3'" C2B "N1'" 120.000 3.000
COG "N2'" C2B "N1'" 120.000 3.000
COG C2B "N2'" HN22 120.000 3.000
COG C2B "N2'" HN21 120.000 3.000
COG HN22 "N2'" HN21 120.000 3.000
COG C4B C4A C8A 120.000 3.000
COG C4B C4A C5B 120.000 3.000
COG C8A C4A C5B 120.000 3.000
COG C4A C8A "N1'" 120.000 3.000
COG C4A C8A "C8'" 120.000 3.000
COG "N1'" C8A "C8'" 120.000 3.000
COG C8A "N1'" C2B 120.000 3.000
COG C8A "C8'" "H8'" 120.000 3.000
COG C8A "C8'" C7B 120.000 3.000
COG "H8'" "C8'" C7B 120.000 3.000
COG "C8'" C7B "H7'" 120.000 3.000
COG "C8'" C7B C6B 120.000 3.000
COG "H7'" C7B C6B 120.000 3.000
COG C7B C6B C5B 120.000 3.000
COG C7B C6B "N6'" 120.000 3.000
COG C5B C6B "N6'" 120.000 3.000
COG C6B C5B "H5'" 120.000 3.000
COG C6B C5B C4A 120.000 3.000
COG "H5'" C5B C4A 120.000 3.000
COG C6B "N6'" C61 120.000 3.000
COG C6B "N6'" "C7'" 120.000 3.000
COG C61 "N6'" "C7'" 120.000 3.000
COG "N6'" C61 H613 109.470 3.000
COG "N6'" C61 H612 109.470 3.000
COG "N6'" C61 H611 109.470 3.000
COG H613 C61 H612 109.470 3.000
COG H613 C61 H611 109.470 3.000
COG H612 C61 H611 109.470 3.000
COG "N6'" "C7'" "H7'1" 109.470 3.000
COG "N6'" "C7'" "H7'2" 109.470 3.000
COG "N6'" "C7'" "C1'" 109.470 3.000
COG "H7'1" "C7'" "H7'2" 107.900 3.000
COG "H7'1" "C7'" "C1'" 109.470 3.000
COG "H7'2" "C7'" "C1'" 109.470 3.000
COG "C7'" "C1'" "C6'" 120.000 3.000
COG "C7'" "C1'" "C2'" 120.000 3.000
COG "C6'" "C1'" "C2'" 120.000 3.000
COG "C1'" "C6'" "H6'" 120.000 3.000
COG "C1'" "C6'" "C5'" 120.000 3.000
COG "H6'" "C6'" "C5'" 120.000 3.000
COG "C6'" "C5'" "O5'" 120.000 3.000
COG "C6'" "C5'" "C4'" 120.000 3.000
COG "O5'" "C5'" "C4'" 120.000 3.000
COG "C5'" "O5'" C51 120.000 3.000
COG "O5'" C51 H513 109.470 3.000
COG "O5'" C51 H512 109.470 3.000
COG "O5'" C51 H511 109.470 3.000
COG H513 C51 H512 109.470 3.000
COG H513 C51 H511 109.470 3.000
COG H512 C51 H511 109.470 3.000
COG "C5'" "C4'" "H4'" 120.000 3.000
COG "C5'" "C4'" "C3'" 120.000 3.000
COG "H4'" "C4'" "C3'" 120.000 3.000
COG "C4'" "C3'" "H3'" 120.000 3.000
COG "C4'" "C3'" "C2'" 120.000 3.000
COG "H3'" "C3'" "C2'" 120.000 3.000
COG "C3'" "C2'" "O2'" 120.000 3.000
COG "C3'" "C2'" "C1'" 120.000 3.000
COG "O2'" "C2'" "C1'" 120.000 3.000
COG "C2'" "O2'" C21 120.000 3.000
COG "O2'" C21 H213 109.470 3.000
COG "O2'" C21 H212 109.470 3.000
COG "O2'" C21 H211 109.470 3.000
COG H213 C21 H212 109.470 3.000
COG H213 C21 H211 109.470 3.000
COG H212 C21 H211 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
COG CONST_1 HN42 "N4'" C4B C4A 0.062 0.000 0
COG CONST_2 "N4'" C4B "N3'" C2B 180.000 0.000 0
COG CONST_3 C4B "N3'" C2B "N2'" 180.000 0.000 0
COG CONST_4 "N3'" C2B "N1'" C8A 0.000 0.000 0
COG CONST_5 "N3'" C2B "N2'" HN21 0.019 0.000 0
COG CONST_6 "N4'" C4B C4A C8A 180.000 0.000 0
COG CONST_7 C4B C4A C5B C6B 180.000 0.000 0
COG CONST_8 C4B C4A C8A "C8'" 180.000 0.000 0
COG CONST_9 C4A C8A "N1'" C2B 0.000 0.000 0
COG CONST_10 C4A C8A "C8'" C7B 0.000 0.000 0
COG CONST_11 C8A "C8'" C7B C6B 0.000 0.000 0
COG CONST_12 "C8'" C7B C6B "N6'" 180.000 0.000 0
COG CONST_13 C7B C6B C5B C4A 0.000 0.000 0
COG var_1 C7B C6B "N6'" "C7'" -0.007 20.000 1
COG var_2 C6B "N6'" C61 H611 -179.975 20.000 1
COG var_3 C6B "N6'" "C7'" "C1'" -89.999 20.000 1
COG var_4 "N6'" "C7'" "C1'" "C6'" 0.258 20.000 2
COG CONST_14 "C7'" "C1'" "C2'" "C3'" 180.000 0.000 0
COG CONST_15 "C7'" "C1'" "C6'" "C5'" 180.000 0.000 0
COG CONST_16 "C1'" "C6'" "C5'" "C4'" 0.000 0.000 0
COG var_5 "C6'" "C5'" "O5'" C51 179.755 20.000 1
COG var_6 "C5'" "O5'" C51 H511 179.920 20.000 1
COG CONST_17 "C6'" "C5'" "C4'" "C3'" 0.000 0.000 0
COG CONST_18 "C5'" "C4'" "C3'" "C2'" 0.000 0.000 0
COG CONST_19 "C4'" "C3'" "C2'" "O2'" 180.000 0.000 0
COG var_7 "C3'" "C2'" "O2'" C21 0.037 20.000 1
COG var_8 "C2'" "O2'" C21 H211 180.000 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
COG plan-1 C2B 0.020
COG plan-1 "N1'" 0.020
COG plan-1 "N2'" 0.020
COG plan-1 "N3'" 0.020
COG plan-1 C4B 0.020
COG plan-1 C4A 0.020
COG plan-1 "N4'" 0.020
COG plan-1 C5B 0.020
COG plan-1 C8A 0.020
COG plan-1 C6B 0.020
COG plan-1 C7B 0.020
COG plan-1 "C8'" 0.020
COG plan-1 "H5'" 0.020
COG plan-1 "N6'" 0.020
COG plan-1 "H7'" 0.020
COG plan-1 "H8'" 0.020
COG plan-1 HN22 0.020
COG plan-1 HN21 0.020
COG plan-1 HN41 0.020
COG plan-1 HN42 0.020
COG plan-2 "C1'" 0.020
COG plan-2 "C7'" 0.020
COG plan-2 "C2'" 0.020
COG plan-2 "C6'" 0.020
COG plan-2 "C3'" 0.020
COG plan-2 "C4'" 0.020
COG plan-2 "C5'" 0.020
COG plan-2 "O2'" 0.020
COG plan-2 "H3'" 0.020
COG plan-2 "H4'" 0.020
COG plan-2 "O5'" 0.020
COG plan-2 "H6'" 0.020
COG plan-3 "N2'" 0.020
COG plan-3 C2B 0.020
COG plan-3 HN21 0.020
COG plan-3 HN22 0.020
COG plan-4 "N4'" 0.020
COG plan-4 C4B 0.020
COG plan-4 HN41 0.020
COG plan-4 HN42 0.020
COG plan-5 "N6'" 0.020
COG plan-5 C6B 0.020
COG plan-5 "C7'" 0.020
COG plan-5 C61 0.020
# ------------------------------------------------------
|
