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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
NGD NGD '. ' non-polymer 71 45 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NGD
#
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
NGD O7 O O 0.000 0.000 0.000 0.000
NGD C7 C C 0.000 -0.960 0.231 -0.757
NGD N7 N NH2 0.000 -2.120 0.829 -0.272
NGD HN72 H H 0.000 -2.208 1.090 0.712
NGD HN71 H H 0.000 -2.912 1.021 -0.888
NGD C3 C CR6 0.000 -0.906 -0.094 -2.172
NGD C4 C CR16 0.000 0.224 -0.693 -2.721
NGD H4 H H 0.000 1.076 -0.920 -2.093
NGD C5 C CR16 0.000 0.258 -0.998 -4.079
NGD H5 H H 0.000 1.131 -1.464 -4.518
NGD C6 C CR16 0.000 -0.848 -0.694 -4.858
NGD H6 H H 0.000 -0.839 -0.925 -5.916
NGD C2 C CR16 0.000 -1.982 0.188 -3.001
NGD H2 H H 0.000 -2.869 0.655 -2.591
NGD N1 N NR6 1.000 -1.932 -0.114 -4.312
NGD "C1'R" C CH1 0.000 -3.099 0.201 -5.174
NGD "HC1'" H H 0.000 -2.753 0.366 -6.204
NGD "C2'R" C CH1 0.000 -4.097 -0.944 -5.160
NGD "HC2'" H H 0.000 -4.177 -1.361 -4.146
NGD "O2'R" O OH1 0.000 -3.746 -1.961 -6.074
NGD "HO2'" H H 0.000 -4.357 -1.942 -6.821
NGD "C3'R" C CH1 0.000 -5.381 -0.230 -5.530
NGD "HC3'" H H 0.000 -6.270 -0.783 -5.195
NGD "O3'R" O OH1 0.000 -5.402 0.012 -6.937
NGD "HO3'" H H 0.000 -5.816 0.868 -7.110
NGD "O4'R" O O2 0.000 -3.813 1.367 -4.720
NGD "C4'R" C CH1 0.000 -5.233 1.104 -4.804
NGD "HC4'" H H 0.000 -5.722 1.897 -5.386
NGD "C5'R" C CH2 0.000 -5.801 1.078 -3.392
NGD "H5'1" H H 0.000 -5.286 0.316 -2.803
NGD "H5'2" H H 0.000 -6.868 0.848 -3.430
NGD "O5'R" O O2 0.000 -5.610 2.348 -2.795
NGD PB P P 0.000 -6.134 2.575 -1.281
NGD O1B O OP -0.500 -5.907 3.923 -0.707
NGD O2B O OP -0.500 -5.531 1.458 -0.513
NGD O3 O O2 0.000 -7.685 2.142 -1.419
NGD PA P P 0.000 -8.844 1.975 -0.304
NGD O1A O OP -0.500 -9.989 1.442 -1.081
NGD O2A O OP -0.500 -9.141 3.214 0.454
NGD "O5'" O O2 0.000 -8.356 0.727 0.604
NGD "C5'" C CH2 0.000 -8.042 -0.513 -0.006
NGD H51 H H 0.000 -7.226 -0.375 -0.718
NGD H52 H H 0.000 -8.920 -0.898 -0.529
NGD "C4'" C CH1 0.000 -7.617 -1.501 1.071
NGD "H4'" H H 0.000 -8.450 -1.671 1.767
NGD "O4'" O O2 0.000 -7.257 -2.747 0.429
NGD "C3'" C CH1 0.000 -6.385 -1.043 1.846
NGD "H3'" H H 0.000 -6.318 0.052 1.900
NGD "O3'" O OH1 0.000 -6.408 -1.641 3.141
NGD HO3 H H 0.000 -5.616 -1.380 3.630
NGD "C2'" C CH1 0.000 -5.253 -1.640 1.033
NGD "H2'" H H 0.000 -5.060 -1.023 0.144
NGD "O2'" O OH1 0.000 -4.062 -1.801 1.778
NGD HO2 H H 0.000 -3.561 -2.545 1.421
NGD "C1'" C CH1 0.000 -5.848 -2.977 0.620
NGD "H1'" H H 0.000 -5.712 -3.696 1.440
NGD N9A N NR5 0.000 -5.270 -3.536 -0.600
NGD C8A C CR15 0.000 -5.669 -3.256 -1.885
NGD H8A H H 0.000 -6.475 -2.575 -2.131
NGD N7A N NRD5 0.000 -4.961 -3.909 -2.786
NGD C4A C CR56 0.000 -4.239 -4.426 -0.695
NGD C5A C CR56 0.000 -4.076 -4.634 -2.044
NGD N3A N NRD6 0.000 -3.555 -4.963 0.338
NGD C2A C CR6 0.000 -2.612 -5.795 -0.046
NGD N2A N NH2 0.000 -1.804 -6.445 0.852
NGD H2A2 H H 0.000 -1.020 -6.999 0.526
NGD H2A1 H H 0.000 -1.984 -6.375 1.846
NGD N1A N NR16 0.000 -2.356 -6.083 -1.408
NGD HN1A H H 0.000 -1.590 -6.753 -1.619
NGD C6A C CR6 0.000 -3.053 -5.537 -2.495
NGD O6A O O 0.000 -2.836 -5.784 -3.675
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
NGD O7 n/a C7 START
NGD C7 O7 C3 .
NGD N7 C7 HN71 .
NGD HN72 N7 . .
NGD HN71 N7 . .
NGD C3 C7 C2 .
NGD C4 C3 C5 .
NGD H4 C4 . .
NGD C5 C4 C6 .
NGD H5 C5 . .
NGD C6 C5 H6 .
NGD H6 C6 . .
NGD C2 C3 N1 .
NGD H2 C2 . .
NGD N1 C2 "C1'R" .
NGD "C1'R" N1 "O4'R" .
NGD "HC1'" "C1'R" . .
NGD "C2'R" "C1'R" "C3'R" .
NGD "HC2'" "C2'R" . .
NGD "O2'R" "C2'R" "HO2'" .
NGD "HO2'" "O2'R" . .
NGD "C3'R" "C2'R" "O3'R" .
NGD "HC3'" "C3'R" . .
NGD "O3'R" "C3'R" "HO3'" .
NGD "HO3'" "O3'R" . .
NGD "O4'R" "C1'R" "C4'R" .
NGD "C4'R" "O4'R" "C5'R" .
NGD "HC4'" "C4'R" . .
NGD "C5'R" "C4'R" "O5'R" .
NGD "H5'1" "C5'R" . .
NGD "H5'2" "C5'R" . .
NGD "O5'R" "C5'R" PB .
NGD PB "O5'R" O3 .
NGD O1B PB . .
NGD O2B PB . .
NGD O3 PB PA .
NGD PA O3 "O5'" .
NGD O1A PA . .
NGD O2A PA . .
NGD "O5'" PA "C5'" .
NGD "C5'" "O5'" "C4'" .
NGD H51 "C5'" . .
NGD H52 "C5'" . .
NGD "C4'" "C5'" "C3'" .
NGD "H4'" "C4'" . .
NGD "O4'" "C4'" . .
NGD "C3'" "C4'" "C2'" .
NGD "H3'" "C3'" . .
NGD "O3'" "C3'" HO3 .
NGD HO3 "O3'" . .
NGD "C2'" "C3'" "C1'" .
NGD "H2'" "C2'" . .
NGD "O2'" "C2'" HO2 .
NGD HO2 "O2'" . .
NGD "C1'" "C2'" N9A .
NGD "H1'" "C1'" . .
NGD N9A "C1'" C4A .
NGD C8A N9A N7A .
NGD H8A C8A . .
NGD N7A C8A . .
NGD C4A N9A N3A .
NGD C5A C4A . .
NGD N3A C4A C2A .
NGD C2A N3A N1A .
NGD N2A C2A H2A1 .
NGD H2A2 N2A . .
NGD H2A1 N2A . .
NGD N1A C2A C6A .
NGD HN1A N1A . .
NGD C6A N1A O6A .
NGD O6A C6A . END
NGD C6A C5A . ADD
NGD C5A N7A . ADD
NGD "C1'" "O4'" . ADD
NGD "C4'R" "C3'R" . ADD
NGD N1 C6 . 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
NGD O6A C6A double 1.250 0.020
NGD C6A N1A single 1.337 0.020
NGD C6A C5A single 1.490 0.020
NGD C5A N7A single 1.350 0.020
NGD C5A C4A double 1.490 0.020
NGD N7A C8A double 1.350 0.020
NGD C8A N9A single 1.337 0.020
NGD H8A C8A single 1.083 0.020
NGD C4A N9A single 1.337 0.020
NGD N9A "C1'" single 1.485 0.020
NGD N3A C4A single 1.355 0.020
NGD C2A N3A double 1.350 0.020
NGD N1A C2A single 1.337 0.020
NGD N2A C2A single 1.355 0.020
NGD H2A1 N2A single 1.010 0.020
NGD H2A2 N2A single 1.010 0.020
NGD HN1A N1A single 1.040 0.020
NGD "C1'" "O4'" single 1.426 0.020
NGD "C1'" "C2'" single 1.524 0.020
NGD "H1'" "C1'" single 1.099 0.020
NGD "O4'" "C4'" single 1.426 0.020
NGD "O2'" "C2'" single 1.432 0.020
NGD "C2'" "C3'" single 1.524 0.020
NGD "H2'" "C2'" single 1.099 0.020
NGD HO2 "O2'" single 0.967 0.020
NGD "C3'" "C4'" single 1.524 0.020
NGD "O3'" "C3'" single 1.432 0.020
NGD "H3'" "C3'" single 1.099 0.020
NGD HO3 "O3'" single 0.967 0.020
NGD "C4'" "C5'" single 1.524 0.020
NGD "H4'" "C4'" single 1.099 0.020
NGD "C5'" "O5'" single 1.426 0.020
NGD H51 "C5'" single 1.092 0.020
NGD H52 "C5'" single 1.092 0.020
NGD "O5'" PA single 1.610 0.020
NGD PA O3 single 1.610 0.020
NGD O2A PA deloc 1.510 0.020
NGD O1A PA deloc 1.510 0.020
NGD O3 PB single 1.610 0.020
NGD PB "O5'R" single 1.610 0.020
NGD O1B PB deloc 1.510 0.020
NGD O2B PB deloc 1.510 0.020
NGD "O5'R" "C5'R" single 1.426 0.020
NGD "C5'R" "C4'R" single 1.524 0.020
NGD "H5'1" "C5'R" single 1.092 0.020
NGD "H5'2" "C5'R" single 1.092 0.020
NGD "C4'R" "O4'R" single 1.426 0.020
NGD "C4'R" "C3'R" single 1.524 0.020
NGD "HC4'" "C4'R" single 1.099 0.020
NGD "O3'R" "C3'R" single 1.432 0.020
NGD "C3'R" "C2'R" single 1.524 0.020
NGD "HC3'" "C3'R" single 1.099 0.020
NGD "HO3'" "O3'R" single 0.967 0.020
NGD "O2'R" "C2'R" single 1.432 0.020
NGD "C2'R" "C1'R" single 1.524 0.020
NGD "HC2'" "C2'R" single 1.099 0.020
NGD "HO2'" "O2'R" single 0.967 0.020
NGD "O4'R" "C1'R" single 1.426 0.020
NGD "C1'R" N1 single 1.465 0.020
NGD "HC1'" "C1'R" single 1.099 0.020
NGD N1 C6 double 1.337 0.020
NGD N1 C2 single 1.337 0.020
NGD C6 C5 single 1.390 0.020
NGD H6 C6 single 1.083 0.020
NGD C5 C4 double 1.390 0.020
NGD H5 C5 single 1.083 0.020
NGD C4 C3 single 1.390 0.020
NGD H4 C4 single 1.083 0.020
NGD C2 C3 double 1.390 0.020
NGD H2 C2 single 1.083 0.020
NGD C3 C7 single 1.500 0.020
NGD N7 C7 single 1.332 0.020
NGD C7 O7 double 1.220 0.020
NGD HN71 N7 single 1.010 0.020
NGD HN72 N7 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
NGD O7 C7 N7 123.000 3.000
NGD O7 C7 C3 120.500 3.000
NGD N7 C7 C3 120.000 3.000
NGD C7 N7 HN72 120.000 3.000
NGD C7 N7 HN71 120.000 3.000
NGD HN72 N7 HN71 120.000 3.000
NGD C7 C3 C4 120.000 3.000
NGD C7 C3 C2 120.000 3.000
NGD C4 C3 C2 120.000 3.000
NGD C3 C4 H4 120.000 3.000
NGD C3 C4 C5 120.000 3.000
NGD H4 C4 C5 120.000 3.000
NGD C4 C5 H5 120.000 3.000
NGD C4 C5 C6 120.000 3.000
NGD H5 C5 C6 120.000 3.000
NGD C5 C6 H6 120.000 3.000
NGD C5 C6 N1 120.000 3.000
NGD H6 C6 N1 120.000 3.000
NGD C3 C2 H2 120.000 3.000
NGD C3 C2 N1 120.000 3.000
NGD H2 C2 N1 120.000 3.000
NGD C2 N1 "C1'R" 120.000 3.000
NGD C2 N1 C6 120.000 3.000
NGD "C1'R" N1 C6 120.000 3.000
NGD N1 "C1'R" "HC1'" 109.470 3.000
NGD N1 "C1'R" "C2'R" 109.470 3.000
NGD N1 "C1'R" "O4'R" 109.470 3.000
NGD "HC1'" "C1'R" "C2'R" 108.340 3.000
NGD "HC1'" "C1'R" "O4'R" 109.470 3.000
NGD "C2'R" "C1'R" "O4'R" 109.470 3.000
NGD "C1'R" "C2'R" "HC2'" 108.340 3.000
NGD "C1'R" "C2'R" "O2'R" 109.470 3.000
NGD "C1'R" "C2'R" "C3'R" 111.000 3.000
NGD "HC2'" "C2'R" "O2'R" 109.470 3.000
NGD "HC2'" "C2'R" "C3'R" 108.340 3.000
NGD "O2'R" "C2'R" "C3'R" 109.470 3.000
NGD "C2'R" "O2'R" "HO2'" 109.470 3.000
NGD "C2'R" "C3'R" "HC3'" 108.340 3.000
NGD "C2'R" "C3'R" "O3'R" 109.470 3.000
NGD "C2'R" "C3'R" "C4'R" 111.000 3.000
NGD "HC3'" "C3'R" "O3'R" 109.470 3.000
NGD "HC3'" "C3'R" "C4'R" 108.340 3.000
NGD "O3'R" "C3'R" "C4'R" 109.470 3.000
NGD "C3'R" "O3'R" "HO3'" 109.470 3.000
NGD "C1'R" "O4'R" "C4'R" 111.800 3.000
NGD "O4'R" "C4'R" "HC4'" 109.470 3.000
NGD "O4'R" "C4'R" "C5'R" 109.470 3.000
NGD "O4'R" "C4'R" "C3'R" 109.470 3.000
NGD "HC4'" "C4'R" "C5'R" 108.340 3.000
NGD "HC4'" "C4'R" "C3'R" 108.340 3.000
NGD "C5'R" "C4'R" "C3'R" 111.000 3.000
NGD "C4'R" "C5'R" "H5'1" 109.470 3.000
NGD "C4'R" "C5'R" "H5'2" 109.470 3.000
NGD "C4'R" "C5'R" "O5'R" 109.470 3.000
NGD "H5'1" "C5'R" "H5'2" 107.900 3.000
NGD "H5'1" "C5'R" "O5'R" 109.470 3.000
NGD "H5'2" "C5'R" "O5'R" 109.470 3.000
NGD "C5'R" "O5'R" PB 120.500 3.000
NGD "O5'R" PB O1B 108.200 3.000
NGD "O5'R" PB O2B 108.200 3.000
NGD "O5'R" PB O3 102.600 3.000
NGD O1B PB O2B 119.900 3.000
NGD O1B PB O3 108.200 3.000
NGD O2B PB O3 108.200 3.000
NGD PB O3 PA 120.500 3.000
NGD O3 PA O1A 108.200 3.000
NGD O3 PA O2A 108.200 3.000
NGD O3 PA "O5'" 102.600 3.000
NGD O1A PA O2A 119.900 3.000
NGD O1A PA "O5'" 108.200 3.000
NGD O2A PA "O5'" 108.200 3.000
NGD PA "O5'" "C5'" 120.500 3.000
NGD "O5'" "C5'" H51 109.470 3.000
NGD "O5'" "C5'" H52 109.470 3.000
NGD "O5'" "C5'" "C4'" 109.470 3.000
NGD H51 "C5'" H52 107.900 3.000
NGD H51 "C5'" "C4'" 109.470 3.000
NGD H52 "C5'" "C4'" 109.470 3.000
NGD "C5'" "C4'" "H4'" 108.340 3.000
NGD "C5'" "C4'" "O4'" 109.470 3.000
NGD "C5'" "C4'" "C3'" 111.000 3.000
NGD "H4'" "C4'" "O4'" 109.470 3.000
NGD "H4'" "C4'" "C3'" 108.340 3.000
NGD "O4'" "C4'" "C3'" 109.470 3.000
NGD "C4'" "O4'" "C1'" 111.800 3.000
NGD "C4'" "C3'" "H3'" 108.340 3.000
NGD "C4'" "C3'" "O3'" 109.470 3.000
NGD "C4'" "C3'" "C2'" 111.000 3.000
NGD "H3'" "C3'" "O3'" 109.470 3.000
NGD "H3'" "C3'" "C2'" 108.340 3.000
NGD "O3'" "C3'" "C2'" 109.470 3.000
NGD "C3'" "O3'" HO3 109.470 3.000
NGD "C3'" "C2'" "H2'" 108.340 3.000
NGD "C3'" "C2'" "O2'" 109.470 3.000
NGD "C3'" "C2'" "C1'" 111.000 3.000
NGD "H2'" "C2'" "O2'" 109.470 3.000
NGD "H2'" "C2'" "C1'" 108.340 3.000
NGD "O2'" "C2'" "C1'" 109.470 3.000
NGD "C2'" "O2'" HO2 109.470 3.000
NGD "C2'" "C1'" "H1'" 108.340 3.000
NGD "C2'" "C1'" N9A 109.470 3.000
NGD "C2'" "C1'" "O4'" 109.470 3.000
NGD "H1'" "C1'" N9A 109.470 3.000
NGD "H1'" "C1'" "O4'" 109.470 3.000
NGD N9A "C1'" "O4'" 109.470 3.000
NGD "C1'" N9A C8A 126.000 3.000
NGD "C1'" N9A C4A 126.000 3.000
NGD C8A N9A C4A 108.000 3.000
NGD N9A C8A H8A 126.000 3.000
NGD N9A C8A N7A 108.000 3.000
NGD H8A C8A N7A 126.000 3.000
NGD C8A N7A C5A 108.000 3.000
NGD N9A C4A C5A 108.000 3.000
NGD N9A C4A N3A 132.000 3.000
NGD C5A C4A N3A 120.000 3.000
NGD C4A C5A C6A 120.000 3.000
NGD C4A C5A N7A 108.000 3.000
NGD C6A C5A N7A 132.000 3.000
NGD C4A N3A C2A 120.000 3.000
NGD N3A C2A N2A 120.000 3.000
NGD N3A C2A N1A 120.000 3.000
NGD N2A C2A N1A 120.000 3.000
NGD C2A N2A H2A2 120.000 3.000
NGD C2A N2A H2A1 120.000 3.000
NGD H2A2 N2A H2A1 120.000 3.000
NGD C2A N1A HN1A 120.000 3.000
NGD C2A N1A C6A 120.000 3.000
NGD HN1A N1A C6A 120.000 3.000
NGD N1A C6A O6A 120.000 3.000
NGD N1A C6A C5A 120.000 3.000
NGD O6A C6A C5A 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
NGD CONST_1 O7 C7 N7 HN71 180.000 0.000 0
NGD var_1 O7 C7 C3 C2 -179.153 20.000 1
NGD CONST_2 C7 C3 C4 C5 180.000 0.000 0
NGD CONST_3 C3 C4 C5 C6 0.000 0.000 0
NGD CONST_4 C4 C5 C6 N1 0.000 0.000 0
NGD CONST_5 C7 C3 C2 N1 180.000 0.000 0
NGD CONST_6 C3 C2 N1 "C1'R" 180.000 0.000 0
NGD CONST_7 C2 N1 C6 C5 0.000 0.000 0
NGD var_2 C2 N1 "C1'R" "O4'R" 31.071 20.000 1
NGD var_3 N1 "C1'R" "C2'R" "C3'R" 150.000 20.000 3
NGD var_4 "C1'R" "C2'R" "O2'R" "HO2'" -108.049 20.000 1
NGD var_5 "C1'R" "C2'R" "C3'R" "O3'R" 90.000 20.000 3
NGD var_6 "C2'R" "C3'R" "O3'R" "HO3'" -143.375 20.000 1
NGD var_7 N1 "C1'R" "O4'R" "C4'R" -150.000 20.000 1
NGD var_8 "C1'R" "O4'R" "C4'R" "C5'R" 120.000 20.000 1
NGD var_9 "O4'R" "C4'R" "C3'R" "C2'R" 30.000 20.000 3
NGD var_10 "O4'R" "C4'R" "C5'R" "O5'R" 61.894 20.000 3
NGD var_11 "C4'R" "C5'R" "O5'R" PB 179.985 20.000 1
NGD var_12 "C5'R" "O5'R" PB O3 -54.757 20.000 1
NGD var_13 "O5'R" PB O3 PA 174.044 20.000 1
NGD var_14 PB O3 PA "O5'" -66.193 20.000 1
NGD var_15 O3 PA "O5'" "C5'" -54.170 20.000 1
NGD var_16 PA "O5'" "C5'" "C4'" -179.973 20.000 1
NGD var_17 "O5'" "C5'" "C4'" "C3'" -60.478 20.000 3
NGD var_18 "C5'" "C4'" "O4'" "C1'" 120.000 20.000 1
NGD var_19 "C5'" "C4'" "C3'" "C2'" -90.000 20.000 3
NGD var_20 "C4'" "C3'" "O3'" HO3 178.184 20.000 1
NGD var_21 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
NGD var_22 "C3'" "C2'" "O2'" HO2 151.048 20.000 1
NGD var_23 "C3'" "C2'" "C1'" N9A 150.000 20.000 3
NGD var_24 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
NGD var_25 "C2'" "C1'" N9A C4A 93.920 20.000 1
NGD CONST_8 "C1'" N9A C8A N7A 180.000 0.000 0
NGD CONST_9 N9A C8A N7A C5A 0.000 0.000 0
NGD CONST_10 "C1'" N9A C4A N3A 0.000 0.000 0
NGD CONST_11 N9A C4A C5A C6A 180.000 0.000 0
NGD CONST_12 C4A C5A N7A C8A 0.000 0.000 0
NGD CONST_13 N9A C4A N3A C2A 180.000 0.000 0
NGD CONST_14 C4A N3A C2A N1A 0.000 0.000 0
NGD CONST_15 N3A C2A N2A H2A1 6.781 0.000 0
NGD CONST_16 N3A C2A N1A C6A 0.000 0.000 0
NGD CONST_17 C2A N1A C6A O6A 180.000 0.000 0
NGD CONST_18 N1A C6A C5A C4A 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
NGD chir_01 "C1'" N9A "O4'" "C2'" positiv
NGD chir_02 "C2'" "C1'" "O2'" "C3'" positiv
NGD chir_03 "C3'" "C2'" "O3'" "C4'" positiv
NGD chir_04 "C4'" "O4'" "C3'" "C5'" negativ
NGD chir_05 "C4'R" "C5'R" "C3'R" "O4'R" positiv
NGD chir_06 "C3'R" "C4'R" "O3'R" "C2'R" negativ
NGD chir_07 "C2'R" "C3'R" "O2'R" "C1'R" negativ
NGD chir_08 "C1'R" "C2'R" "O4'R" N1 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
NGD plan-1 C6A 0.020
NGD plan-1 O6A 0.020
NGD plan-1 C5A 0.020
NGD plan-1 N1A 0.020
NGD plan-1 N3A 0.020
NGD plan-1 C2A 0.020
NGD plan-1 N7A 0.020
NGD plan-1 C4A 0.020
NGD plan-1 C8A 0.020
NGD plan-1 N9A 0.020
NGD plan-1 H8A 0.020
NGD plan-1 "C1'" 0.020
NGD plan-1 N2A 0.020
NGD plan-1 HN1A 0.020
NGD plan-1 H2A2 0.020
NGD plan-1 H2A1 0.020
NGD plan-2 N2A 0.020
NGD plan-2 C2A 0.020
NGD plan-2 H2A1 0.020
NGD plan-2 H2A2 0.020
NGD plan-3 N1 0.020
NGD plan-3 "C1'R" 0.020
NGD plan-3 C6 0.020
NGD plan-3 C2 0.020
NGD plan-3 C5 0.020
NGD plan-3 C4 0.020
NGD plan-3 C3 0.020
NGD plan-3 H6 0.020
NGD plan-3 H5 0.020
NGD plan-3 H4 0.020
NGD plan-3 H2 0.020
NGD plan-3 C7 0.020
NGD plan-4 C7 0.020
NGD plan-4 C3 0.020
NGD plan-4 N7 0.020
NGD plan-4 O7 0.020
NGD plan-4 HN72 0.020
NGD plan-4 HN71 0.020
NGD plan-5 N7 0.020
NGD plan-5 C7 0.020
NGD plan-5 HN71 0.020
NGD plan-5 HN72 0.020
# ------------------------------------------------------
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