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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
HGG HGG '. ' non-polymer 94 57 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HGG
#
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
HGG O72 O O 0.000 0.000 0.000 0.000
HGG C69 C C 0.000 -0.636 -0.581 -0.854
HGG N71 N NH1 0.000 -0.409 -1.889 -1.091
HGG HN71 H H 0.000 -0.939 -2.373 -1.801
HGG C74 C CH2 0.000 0.607 -2.608 -0.316
HGG H74 H H 0.000 0.349 -2.571 0.744
HGG H74A H H 0.000 1.581 -2.137 -0.469
HGG C73 C CH2 0.000 0.664 -4.064 -0.779
HGG H73 H H 0.000 0.921 -4.098 -1.840
HGG H73A H H 0.000 -0.310 -4.532 -0.627
HGG S81 S S2 0.000 1.919 -4.953 0.176
HGG "C1'" C C 0.000 1.779 -6.508 -0.522
HGG "C2'" C CH2 0.000 2.655 -7.635 -0.036
HGG "H2'" H H 0.000 2.473 -7.804 1.027
HGG "H2'A" H H 0.000 3.704 -7.370 -0.186
HGG "C3'" C CH1 0.000 2.332 -8.908 -0.821
HGG "H3'" H H 0.000 1.257 -9.123 -0.742
HGG "C4'" C CH2 0.000 3.129 -10.079 -0.244
HGG "H4'" H H 0.000 2.928 -10.163 0.827
HGG "H4'A" H H 0.000 4.195 -9.905 -0.400
HGG "C5'" C C 0.000 2.720 -11.354 -0.934
HGG "O5'" O OC -0.500 3.254 -12.439 -0.613
HGG "O4'" O OC -0.500 1.847 -11.328 -1.830
HGG "O3'" O OH1 0.000 2.681 -8.723 -2.193
HGG "HO3'" H H 0.000 3.626 -8.533 -2.262
HGG "O1'" O O 0.000 0.974 -6.705 -1.410
HGG C61 C CH2 0.000 -1.681 0.157 -1.650
HGG H61 H H 0.000 -2.654 -0.313 -1.498
HGG H61A H H 0.000 -1.422 0.121 -2.711
HGG C62 C CH2 0.000 -1.738 1.615 -1.186
HGG H62 H H 0.000 -0.763 2.084 -1.338
HGG H62A H H 0.000 -1.996 1.649 -0.126
HGG N68 N NH1 0.000 -2.753 2.333 -1.961
HGG HN68 H H 0.000 -3.283 1.849 -2.672
HGG C43 C C 0.000 -2.980 3.641 -1.724
HGG O51 O O 0.000 -2.411 4.200 -0.811
HGG C44 C CH1 0.000 -3.944 4.407 -2.594
HGG H44 H H 0.000 -3.751 4.173 -3.650
HGG O52 O OH1 0.000 -3.769 5.809 -2.377
HGG HO52 H H 0.000 -3.940 6.014 -1.447
HGG C45 C CT 0.000 -5.378 4.012 -2.237
HGG C53 C CH3 0.000 -6.358 4.890 -3.018
HGG H53B H H 0.000 -7.349 4.559 -2.842
HGG H53A H H 0.000 -6.262 5.896 -2.700
HGG H53 H H 0.000 -6.144 4.827 -4.053
HGG C57 C CH3 0.000 -5.608 2.543 -2.603
HGG H57B H H 0.000 -6.627 2.296 -2.453
HGG H57A H H 0.000 -5.355 2.388 -3.620
HGG H57 H H 0.000 -5.002 1.926 -1.991
HGG C46 C CH2 0.000 -5.604 4.204 -0.736
HGG H46 H H 0.000 -5.439 5.252 -0.476
HGG H46A H H 0.000 -4.903 3.577 -0.181
HGG O38 O O2 0.000 -6.943 3.834 -0.404
HGG P35 P P 0.000 -7.529 3.912 1.094
HGG O36 O OP -0.500 -7.345 5.284 1.626
HGG O37 O OP -0.500 -6.807 2.946 1.956
HGG O32 O O2 0.000 -9.097 3.549 1.076
HGG P31 P P 0.000 -10.319 3.821 2.088
HGG O33 O OP -0.500 -10.273 5.229 2.552
HGG O34 O OP -0.500 -10.207 2.912 3.255
HGG O23 O O2 0.000 -11.713 3.550 1.330
HGG C19 C CH2 0.000 -12.986 3.805 1.928
HGG H19 H H 0.000 -13.061 4.863 2.187
HGG H19A H H 0.000 -13.090 3.203 2.833
HGG C18 C CH1 0.000 -14.096 3.440 0.940
HGG H18 H H 0.000 -13.931 3.942 -0.024
HGG C17 C CH1 0.000 -15.477 3.824 1.516
HGG H17 H H 0.000 -15.438 3.864 2.614
HGG O21 O O2 0.000 -15.912 5.076 0.984
HGG P39 P P 0.000 -16.309 6.332 1.910
HGG O42 O OP -0.666 -15.087 6.812 2.661
HGG O41 O OP -0.666 -17.376 5.913 2.897
HGG O40 O OP -0.666 -16.839 7.452 1.041
HGG C16 C CH1 0.000 -16.409 2.684 1.048
HGG H16 H H 0.000 -16.834 2.155 1.913
HGG O20 O OH1 0.000 -17.449 3.195 0.213
HGG HO20 H H 0.000 -17.985 2.462 -0.118
HGG O22 O O2 0.000 -14.157 2.009 0.758
HGG C15 C CH1 0.000 -15.480 1.747 0.244
HGG H15 H H 0.000 -15.529 1.986 -0.827
HGG N9 N NR5 0.000 -15.848 0.347 0.472
HGG C4 C CR56 0.000 -16.775 -0.375 -0.236
HGG N3 N NRD6 0.000 -17.584 -0.117 -1.259
HGG C2 C CR16 0.000 -18.386 -1.048 -1.732
HGG H2 H H 0.000 -19.032 -0.804 -2.566
HGG C8 C CR15 0.000 -15.330 -0.478 1.426
HGG H8 H H 0.000 -14.571 -0.197 2.146
HGG N7 N NRD5 0.000 -15.882 -1.653 1.344
HGG C5 C CR56 0.000 -16.786 -1.658 0.336
HGG C6 C CR6 0.000 -17.659 -2.618 -0.205
HGG N1 N NRD6 0.000 -18.431 -2.267 -1.228
HGG N6 N NH2 0.000 -17.714 -3.898 0.317
HGG HN6A H H 0.000 -17.123 -4.162 1.100
HGG HN6 H H 0.000 -18.346 -4.589 -0.076
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
HGG O72 n/a C69 START
HGG C69 O72 C61 .
HGG N71 C69 C74 .
HGG HN71 N71 . .
HGG C74 N71 C73 .
HGG H74 C74 . .
HGG H74A C74 . .
HGG C73 C74 S81 .
HGG H73 C73 . .
HGG H73A C73 . .
HGG S81 C73 "C1'" .
HGG "C1'" S81 "O1'" .
HGG "C2'" "C1'" "C3'" .
HGG "H2'" "C2'" . .
HGG "H2'A" "C2'" . .
HGG "C3'" "C2'" "O3'" .
HGG "H3'" "C3'" . .
HGG "C4'" "C3'" "C5'" .
HGG "H4'" "C4'" . .
HGG "H4'A" "C4'" . .
HGG "C5'" "C4'" "O4'" .
HGG "O5'" "C5'" . .
HGG "O4'" "C5'" . .
HGG "O3'" "C3'" "HO3'" .
HGG "HO3'" "O3'" . .
HGG "O1'" "C1'" . .
HGG C61 C69 C62 .
HGG H61 C61 . .
HGG H61A C61 . .
HGG C62 C61 N68 .
HGG H62 C62 . .
HGG H62A C62 . .
HGG N68 C62 C43 .
HGG HN68 N68 . .
HGG C43 N68 C44 .
HGG O51 C43 . .
HGG C44 C43 C45 .
HGG H44 C44 . .
HGG O52 C44 HO52 .
HGG HO52 O52 . .
HGG C45 C44 C46 .
HGG C53 C45 H53 .
HGG H53B C53 . .
HGG H53A C53 . .
HGG H53 C53 . .
HGG C57 C45 H57 .
HGG H57B C57 . .
HGG H57A C57 . .
HGG H57 C57 . .
HGG C46 C45 O38 .
HGG H46 C46 . .
HGG H46A C46 . .
HGG O38 C46 P35 .
HGG P35 O38 O32 .
HGG O36 P35 . .
HGG O37 P35 . .
HGG O32 P35 P31 .
HGG P31 O32 O23 .
HGG O33 P31 . .
HGG O34 P31 . .
HGG O23 P31 C19 .
HGG C19 O23 C18 .
HGG H19 C19 . .
HGG H19A C19 . .
HGG C18 C19 O22 .
HGG H18 C18 . .
HGG C17 C18 C16 .
HGG H17 C17 . .
HGG O21 C17 P39 .
HGG P39 O21 O40 .
HGG O42 P39 . .
HGG O41 P39 . .
HGG O40 P39 . .
HGG C16 C17 O20 .
HGG H16 C16 . .
HGG O20 C16 HO20 .
HGG HO20 O20 . .
HGG O22 C18 C15 .
HGG C15 O22 N9 .
HGG H15 C15 . .
HGG N9 C15 C8 .
HGG C4 N9 N3 .
HGG N3 C4 C2 .
HGG C2 N3 H2 .
HGG H2 C2 . .
HGG C8 N9 N7 .
HGG H8 C8 . .
HGG N7 C8 C5 .
HGG C5 N7 C6 .
HGG C6 C5 N6 .
HGG N1 C6 . .
HGG N6 C6 HN6 .
HGG HN6A N6 . .
HGG HN6 N6 . END
HGG N1 C2 . ADD
HGG C4 C5 . ADD
HGG C15 C16 . 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
HGG N1 C2 double 1.337 0.020
HGG N1 C6 single 1.350 0.020
HGG C2 N3 single 1.337 0.020
HGG H2 C2 single 1.083 0.020
HGG N3 C4 double 1.355 0.020
HGG C4 N9 single 1.337 0.020
HGG C4 C5 single 1.490 0.020
HGG C5 N7 single 1.350 0.020
HGG C6 C5 double 1.490 0.020
HGG N6 C6 single 1.355 0.020
HGG HN6 N6 single 1.010 0.020
HGG HN6A N6 single 1.010 0.020
HGG N7 C8 double 1.350 0.020
HGG C8 N9 single 1.337 0.020
HGG H8 C8 single 1.083 0.020
HGG N9 C15 single 1.485 0.020
HGG "O1'" "C1'" double 1.220 0.020
HGG "C1'" S81 single 1.665 0.020
HGG "C2'" "C1'" single 1.510 0.020
HGG C15 C16 single 1.524 0.020
HGG C15 O22 single 1.426 0.020
HGG H15 C15 single 1.099 0.020
HGG C16 C17 single 1.524 0.020
HGG O20 C16 single 1.432 0.020
HGG H16 C16 single 1.099 0.020
HGG O21 C17 single 1.426 0.020
HGG C17 C18 single 1.524 0.020
HGG H17 C17 single 1.099 0.020
HGG O22 C18 single 1.426 0.020
HGG C18 C19 single 1.524 0.020
HGG H18 C18 single 1.099 0.020
HGG C19 O23 single 1.426 0.020
HGG H19 C19 single 1.092 0.020
HGG H19A C19 single 1.092 0.020
HGG "C3'" "C2'" single 1.524 0.020
HGG "H2'" "C2'" single 1.092 0.020
HGG "H2'A" "C2'" single 1.092 0.020
HGG HO20 O20 single 0.967 0.020
HGG P39 O21 single 1.610 0.020
HGG O23 P31 single 1.610 0.020
HGG "O3'" "C3'" single 1.432 0.020
HGG "C4'" "C3'" single 1.524 0.020
HGG "H3'" "C3'" single 1.099 0.020
HGG "HO3'" "O3'" single 0.967 0.020
HGG P31 O32 single 1.610 0.020
HGG O33 P31 deloc 1.510 0.020
HGG O34 P31 deloc 1.510 0.020
HGG O32 P35 single 1.610 0.020
HGG O36 P35 deloc 1.510 0.020
HGG O37 P35 deloc 1.510 0.020
HGG P35 O38 single 1.610 0.020
HGG O38 C46 single 1.426 0.020
HGG O41 P39 deloc 1.510 0.020
HGG O42 P39 deloc 1.510 0.020
HGG O40 P39 deloc 1.510 0.020
HGG "C5'" "C4'" single 1.510 0.020
HGG "H4'" "C4'" single 1.092 0.020
HGG "H4'A" "C4'" single 1.092 0.020
HGG "O4'" "C5'" deloc 1.250 0.020
HGG O51 C43 double 1.220 0.020
HGG C43 N68 single 1.330 0.020
HGG C44 C43 single 1.500 0.020
HGG C45 C44 single 1.524 0.020
HGG O52 C44 single 1.432 0.020
HGG H44 C44 single 1.099 0.020
HGG C46 C45 single 1.524 0.020
HGG C57 C45 single 1.524 0.020
HGG C53 C45 single 1.524 0.020
HGG H46 C46 single 1.092 0.020
HGG H46A C46 single 1.092 0.020
HGG "O5'" "C5'" deloc 1.250 0.020
HGG HO52 O52 single 0.967 0.020
HGG H53 C53 single 1.059 0.020
HGG H53A C53 single 1.059 0.020
HGG H53B C53 single 1.059 0.020
HGG H57 C57 single 1.059 0.020
HGG H57A C57 single 1.059 0.020
HGG H57B C57 single 1.059 0.020
HGG C62 C61 single 1.524 0.020
HGG C61 C69 single 1.510 0.020
HGG H61 C61 single 1.092 0.020
HGG H61A C61 single 1.092 0.020
HGG N68 C62 single 1.450 0.020
HGG H62 C62 single 1.092 0.020
HGG H62A C62 single 1.092 0.020
HGG HN68 N68 single 1.010 0.020
HGG C69 O72 double 1.220 0.020
HGG N71 C69 single 1.330 0.020
HGG C74 N71 single 1.450 0.020
HGG C73 C74 single 1.524 0.020
HGG S81 C73 single 1.762 0.020
HGG H73 C73 single 1.092 0.020
HGG H73A C73 single 1.092 0.020
HGG H74 C74 single 1.092 0.020
HGG H74A C74 single 1.092 0.020
HGG HN71 N71 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
HGG O72 C69 N71 123.000 3.000
HGG O72 C69 C61 120.500 3.000
HGG N71 C69 C61 116.500 3.000
HGG C69 N71 HN71 120.000 3.000
HGG C69 N71 C74 121.500 3.000
HGG HN71 N71 C74 118.500 3.000
HGG N71 C74 H74 109.470 3.000
HGG N71 C74 H74A 109.470 3.000
HGG N71 C74 C73 112.000 3.000
HGG H74 C74 H74A 107.900 3.000
HGG H74 C74 C73 109.470 3.000
HGG H74A C74 C73 109.470 3.000
HGG C74 C73 H73 109.470 3.000
HGG C74 C73 H73A 109.470 3.000
HGG C74 C73 S81 109.500 3.000
HGG H73 C73 H73A 107.900 3.000
HGG H73 C73 S81 109.500 3.000
HGG H73A C73 S81 109.500 3.000
HGG C73 S81 "C1'" 100.030 3.000
HGG S81 "C1'" "C2'" 120.000 3.000
HGG S81 "C1'" "O1'" 120.000 3.000
HGG "C2'" "C1'" "O1'" 120.500 3.000
HGG "C1'" "C2'" "H2'" 109.470 3.000
HGG "C1'" "C2'" "H2'A" 109.470 3.000
HGG "C1'" "C2'" "C3'" 109.470 3.000
HGG "H2'" "C2'" "H2'A" 107.900 3.000
HGG "H2'" "C2'" "C3'" 109.470 3.000
HGG "H2'A" "C2'" "C3'" 109.470 3.000
HGG "C2'" "C3'" "H3'" 108.340 3.000
HGG "C2'" "C3'" "C4'" 109.470 3.000
HGG "C2'" "C3'" "O3'" 109.470 3.000
HGG "H3'" "C3'" "C4'" 108.340 3.000
HGG "H3'" "C3'" "O3'" 109.470 3.000
HGG "C4'" "C3'" "O3'" 109.470 3.000
HGG "C3'" "C4'" "H4'" 109.470 3.000
HGG "C3'" "C4'" "H4'A" 109.470 3.000
HGG "C3'" "C4'" "C5'" 109.470 3.000
HGG "H4'" "C4'" "H4'A" 107.900 3.000
HGG "H4'" "C4'" "C5'" 109.470 3.000
HGG "H4'A" "C4'" "C5'" 109.470 3.000
HGG "C4'" "C5'" "O5'" 118.500 3.000
HGG "C4'" "C5'" "O4'" 118.500 3.000
HGG "O5'" "C5'" "O4'" 123.000 3.000
HGG "C3'" "O3'" "HO3'" 109.470 3.000
HGG C69 C61 H61 109.470 3.000
HGG C69 C61 H61A 109.470 3.000
HGG C69 C61 C62 109.470 3.000
HGG H61 C61 H61A 107.900 3.000
HGG H61 C61 C62 109.470 3.000
HGG H61A C61 C62 109.470 3.000
HGG C61 C62 H62 109.470 3.000
HGG C61 C62 H62A 109.470 3.000
HGG C61 C62 N68 112.000 3.000
HGG H62 C62 H62A 107.900 3.000
HGG H62 C62 N68 109.470 3.000
HGG H62A C62 N68 109.470 3.000
HGG C62 N68 HN68 118.500 3.000
HGG C62 N68 C43 121.500 3.000
HGG HN68 N68 C43 120.000 3.000
HGG N68 C43 O51 123.000 3.000
HGG N68 C43 C44 116.500 3.000
HGG O51 C43 C44 120.500 3.000
HGG C43 C44 H44 108.810 3.000
HGG C43 C44 O52 109.470 3.000
HGG C43 C44 C45 109.470 3.000
HGG H44 C44 O52 109.470 3.000
HGG H44 C44 C45 108.340 3.000
HGG O52 C44 C45 109.470 3.000
HGG C44 O52 HO52 109.470 3.000
HGG C44 C45 C53 111.000 3.000
HGG C44 C45 C57 111.000 3.000
HGG C44 C45 C46 111.000 3.000
HGG C53 C45 C57 111.000 3.000
HGG C53 C45 C46 111.000 3.000
HGG C57 C45 C46 111.000 3.000
HGG C45 C53 H53B 109.470 3.000
HGG C45 C53 H53A 109.470 3.000
HGG C45 C53 H53 109.470 3.000
HGG H53B C53 H53A 109.470 3.000
HGG H53B C53 H53 109.470 3.000
HGG H53A C53 H53 109.470 3.000
HGG C45 C57 H57B 109.470 3.000
HGG C45 C57 H57A 109.470 3.000
HGG C45 C57 H57 109.470 3.000
HGG H57B C57 H57A 109.470 3.000
HGG H57B C57 H57 109.470 3.000
HGG H57A C57 H57 109.470 3.000
HGG C45 C46 H46 109.470 3.000
HGG C45 C46 H46A 109.470 3.000
HGG C45 C46 O38 109.500 3.000
HGG H46 C46 H46A 107.900 3.000
HGG H46 C46 O38 109.470 3.000
HGG H46A C46 O38 109.470 3.000
HGG C46 O38 P35 120.500 3.000
HGG O38 P35 O36 108.200 3.000
HGG O38 P35 O37 108.200 3.000
HGG O38 P35 O32 102.600 3.000
HGG O36 P35 O37 119.900 3.000
HGG O36 P35 O32 108.200 3.000
HGG O37 P35 O32 108.200 3.000
HGG P35 O32 P31 120.500 3.000
HGG O32 P31 O33 108.200 3.000
HGG O32 P31 O34 108.200 3.000
HGG O32 P31 O23 102.600 3.000
HGG O33 P31 O34 119.900 3.000
HGG O33 P31 O23 108.200 3.000
HGG O34 P31 O23 108.200 3.000
HGG P31 O23 C19 120.500 3.000
HGG O23 C19 H19 109.470 3.000
HGG O23 C19 H19A 109.470 3.000
HGG O23 C19 C18 109.470 3.000
HGG H19 C19 H19A 107.900 3.000
HGG H19 C19 C18 109.470 3.000
HGG H19A C19 C18 109.470 3.000
HGG C19 C18 H18 108.340 3.000
HGG C19 C18 C17 111.000 3.000
HGG C19 C18 O22 109.470 3.000
HGG H18 C18 C17 108.340 3.000
HGG H18 C18 O22 109.470 3.000
HGG C17 C18 O22 109.470 3.000
HGG C18 C17 H17 108.340 3.000
HGG C18 C17 O21 109.470 3.000
HGG C18 C17 C16 111.000 3.000
HGG H17 C17 O21 109.470 3.000
HGG H17 C17 C16 108.340 3.000
HGG O21 C17 C16 109.470 3.000
HGG C17 O21 P39 120.500 3.000
HGG O21 P39 O42 108.200 3.000
HGG O21 P39 O41 108.200 3.000
HGG O21 P39 O40 108.200 3.000
HGG O42 P39 O41 119.900 3.000
HGG O42 P39 O40 119.900 3.000
HGG O41 P39 O40 119.900 3.000
HGG C17 C16 H16 108.340 3.000
HGG C17 C16 O20 109.470 3.000
HGG C17 C16 C15 111.000 3.000
HGG H16 C16 O20 109.470 3.000
HGG H16 C16 C15 108.340 3.000
HGG O20 C16 C15 109.470 3.000
HGG C16 O20 HO20 109.470 3.000
HGG C18 O22 C15 111.800 3.000
HGG O22 C15 H15 109.470 3.000
HGG O22 C15 N9 109.470 3.000
HGG O22 C15 C16 109.470 3.000
HGG H15 C15 N9 109.470 3.000
HGG H15 C15 C16 108.340 3.000
HGG N9 C15 C16 109.470 3.000
HGG C15 N9 C4 126.000 3.000
HGG C15 N9 C8 126.000 3.000
HGG C4 N9 C8 108.000 3.000
HGG N9 C4 N3 132.000 3.000
HGG N9 C4 C5 108.000 3.000
HGG N3 C4 C5 120.000 3.000
HGG C4 N3 C2 120.000 3.000
HGG N3 C2 H2 120.000 3.000
HGG N3 C2 N1 120.000 3.000
HGG H2 C2 N1 120.000 3.000
HGG N9 C8 H8 126.000 3.000
HGG N9 C8 N7 108.000 3.000
HGG H8 C8 N7 126.000 3.000
HGG C8 N7 C5 108.000 3.000
HGG N7 C5 C6 132.000 3.000
HGG N7 C5 C4 108.000 3.000
HGG C6 C5 C4 120.000 3.000
HGG C5 C6 N1 120.000 3.000
HGG C5 C6 N6 120.000 3.000
HGG N1 C6 N6 120.000 3.000
HGG C6 N1 C2 120.000 3.000
HGG C6 N6 HN6A 120.000 3.000
HGG C6 N6 HN6 120.000 3.000
HGG HN6A N6 HN6 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
HGG CONST_1 O72 C69 N71 C74 0.000 0.000 0
HGG var_1 C69 N71 C74 C73 -179.989 20.000 3
HGG var_2 N71 C74 C73 S81 179.999 20.000 3
HGG var_3 C74 C73 S81 "C1'" -179.992 20.000 1
HGG var_4 C73 S81 "C1'" "O1'" 0.016 20.000 1
HGG var_5 S81 "C1'" "C2'" "C3'" -179.981 20.000 3
HGG var_6 "C1'" "C2'" "C3'" "O3'" 65.008 20.000 3
HGG var_7 "C2'" "C3'" "C4'" "C5'" 175.017 20.000 3
HGG var_8 "C3'" "C4'" "C5'" "O4'" -0.044 20.000 3
HGG var_9 "C2'" "C3'" "O3'" "HO3'" 60.020 20.000 1
HGG var_10 O72 C69 C61 C62 -0.003 20.000 3
HGG var_11 C69 C61 C62 N68 179.979 20.000 3
HGG var_12 C61 C62 N68 C43 -179.968 20.000 3
HGG CONST_2 C62 N68 C43 C44 180.000 0.000 0
HGG var_13 N68 C43 C44 C45 74.475 20.000 3
HGG var_14 C43 C44 O52 HO52 -59.996 20.000 1
HGG var_15 C43 C44 C45 C46 54.242 20.000 1
HGG var_16 C44 C45 C53 H53 54.734 20.000 1
HGG var_17 C44 C45 C57 H57 65.891 20.000 1
HGG var_18 C44 C45 C46 O38 -179.974 20.000 1
HGG var_19 C45 C46 O38 P35 -179.946 20.000 1
HGG var_20 C46 O38 P35 O32 174.990 20.000 1
HGG var_21 O38 P35 O32 P31 -160.038 20.000 1
HGG var_22 P35 O32 P31 O23 165.023 20.000 1
HGG var_23 O32 P31 O23 C19 -174.953 20.000 1
HGG var_24 P31 O23 C19 C18 179.991 20.000 1
HGG var_25 O23 C19 C18 O22 69.599 20.000 3
HGG var_26 C19 C18 C17 C16 -150.000 20.000 3
HGG var_27 C18 C17 O21 P39 -123.903 20.000 1
HGG var_28 C17 O21 P39 O40 -175.017 20.000 1
HGG var_29 C18 C17 C16 O20 -120.000 20.000 3
HGG var_30 C17 C16 O20 HO20 176.190 20.000 1
HGG var_31 C19 C18 O22 C15 150.000 20.000 1
HGG var_32 C18 O22 C15 N9 -150.000 20.000 1
HGG var_33 O22 C15 C16 C17 30.000 20.000 3
HGG var_34 O22 C15 N9 C8 23.441 20.000 1
HGG CONST_3 C15 N9 C4 N3 0.000 0.000 0
HGG CONST_4 N9 C4 C5 N7 0.000 0.000 0
HGG CONST_5 N9 C4 N3 C2 180.000 0.000 0
HGG CONST_6 C4 N3 C2 N1 0.000 0.000 0
HGG CONST_7 C15 N9 C8 N7 180.000 0.000 0
HGG CONST_8 N9 C8 N7 C5 0.000 0.000 0
HGG CONST_9 C8 N7 C5 C6 180.000 0.000 0
HGG CONST_10 N7 C5 C6 N6 0.000 0.000 0
HGG CONST_11 C5 C6 N1 C2 0.000 0.000 0
HGG CONST_12 C6 N1 C2 N3 0.000 0.000 0
HGG CONST_13 C5 C6 N6 HN6 179.974 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
HGG chir_01 C15 N9 C16 O22 negativ
HGG chir_02 C16 C15 C17 O20 negativ
HGG chir_03 C17 C16 C18 O21 negativ
HGG chir_04 C18 C17 C19 O22 negativ
HGG chir_05 "C3'" "C2'" "O3'" "C4'" negativ
HGG chir_06 C44 C43 C45 O52 negativ
HGG chir_07 C45 C44 C46 C53 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
HGG plan-1 N1 0.020
HGG plan-1 C2 0.020
HGG plan-1 C6 0.020
HGG plan-1 N3 0.020
HGG plan-1 H2 0.020
HGG plan-1 C4 0.020
HGG plan-1 C5 0.020
HGG plan-1 N9 0.020
HGG plan-1 N7 0.020
HGG plan-1 C8 0.020
HGG plan-1 N6 0.020
HGG plan-1 H8 0.020
HGG plan-1 C15 0.020
HGG plan-1 HN6A 0.020
HGG plan-1 HN6 0.020
HGG plan-2 N6 0.020
HGG plan-2 C6 0.020
HGG plan-2 HN6 0.020
HGG plan-2 HN6A 0.020
HGG plan-3 "C1'" 0.020
HGG plan-3 "O1'" 0.020
HGG plan-3 "C2'" 0.020
HGG plan-3 S81 0.020
HGG plan-4 C43 0.020
HGG plan-4 C44 0.020
HGG plan-4 O51 0.020
HGG plan-4 N68 0.020
HGG plan-4 HN68 0.020
HGG plan-5 "C5'" 0.020
HGG plan-5 "C4'" 0.020
HGG plan-5 "O4'" 0.020
HGG plan-5 "O5'" 0.020
HGG plan-6 N68 0.020
HGG plan-6 C43 0.020
HGG plan-6 C62 0.020
HGG plan-6 HN68 0.020
HGG plan-7 C69 0.020
HGG plan-7 C61 0.020
HGG plan-7 N71 0.020
HGG plan-7 O72 0.020
HGG plan-7 HN71 0.020
HGG plan-8 N71 0.020
HGG plan-8 C69 0.020
HGG plan-8 C74 0.020
HGG plan-8 HN71 0.020
# ------------------------------------------------------
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