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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
NBC NBC 'S-4-NITROBUTYRYL-COA ' non-polymer 93 56 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NBC
#
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
NBC "O3'" O O -1.000 0.000 0.000 0.000
NBC "N5'" N N 1.000 -0.799 -0.848 -0.432
NBC "O2'" O O 0.000 -0.628 -2.079 -0.373
NBC "C4'" C CH2 0.000 -2.051 -0.365 -1.039
NBC H11A H H 0.000 -2.386 -1.056 -1.815
NBC H21A H H 0.000 -1.902 0.625 -1.475
NBC "C3'" C CH2 0.000 -3.101 -0.285 0.058
NBC H31A H H 0.000 -2.714 0.358 0.851
NBC H41A H H 0.000 -3.259 -1.291 0.451
NBC "C2'" C CH2 0.000 -4.427 0.278 -0.455
NBC H51 H H 0.000 -4.226 1.266 -0.874
NBC H61 H H 0.000 -5.096 0.377 0.402
NBC "C1'" C C 0.000 -5.078 -0.597 -1.509
NBC "O1'" O O 0.000 -4.919 -1.808 -1.595
NBC S81 S S2 0.000 -6.140 0.309 -2.590
NBC C73 C CH2 0.000 -6.714 -1.034 -3.675
NBC H71 H H 0.000 -7.255 -1.757 -3.061
NBC H81 H H 0.000 -5.837 -1.514 -4.112
NBC C74 C CH2 0.000 -7.624 -0.527 -4.786
NBC H91 H H 0.000 -7.886 -1.380 -5.414
NBC H10 H H 0.000 -7.056 0.197 -5.374
NBC N71 N NH1 0.000 -8.829 0.095 -4.289
NBC H11 H H 0.000 -8.819 1.088 -4.104
NBC C69 C C 0.000 -10.000 -0.612 -4.057
NBC O72 O O 0.000 -10.148 -1.818 -4.239
NBC C61 C CH2 0.000 -11.104 0.291 -3.537
NBC H12 H H 0.000 -11.280 1.069 -4.283
NBC H13 H H 0.000 -10.754 0.749 -2.610
NBC C62 C CH2 0.000 -12.399 -0.464 -3.274
NBC H14 H H 0.000 -12.221 -1.235 -2.522
NBC H15 H H 0.000 -12.738 -0.933 -4.201
NBC N68 N NH1 0.000 -13.411 0.451 -2.798
NBC H16 H H 0.000 -13.491 0.604 -1.803
NBC C43 C C 0.000 -14.276 1.127 -3.642
NBC O51 O O 0.000 -14.283 1.028 -4.868
NBC C44 C CH1 0.000 -15.231 2.055 -2.893
NBC H18 H H 0.000 -15.413 1.640 -1.891
NBC O52 O OH1 0.000 -16.455 2.049 -3.622
NBC H17 H H 0.000 -16.266 2.124 -4.567
NBC C45 C CT 0.000 -14.715 3.517 -2.744
NBC C53 C CH3 0.000 -15.777 4.336 -1.970
NBC H24 H H 0.000 -15.878 3.953 -0.986
NBC H23 H H 0.000 -15.478 5.353 -1.920
NBC H22 H H 0.000 -16.712 4.272 -2.468
NBC C57 C CH3 0.000 -14.532 4.182 -4.123
NBC H21 H H 0.000 -13.729 3.721 -4.638
NBC H20 H H 0.000 -15.421 4.075 -4.692
NBC H19 H H 0.000 -14.321 5.214 -3.996
NBC C46 C CH2 0.000 -13.381 3.563 -1.960
NBC H25 H H 0.000 -13.055 4.603 -1.888
NBC H26 H H 0.000 -12.634 2.985 -2.508
NBC O38 O O2 0.000 -13.537 3.022 -0.653
NBC P35 P P 0.000 -12.248 2.984 0.319
NBC O36 O OP -0.500 -11.627 4.293 0.636
NBC O37 O OP -0.500 -11.339 1.997 -0.313
NBC O32 O O2 0.000 -12.844 2.184 1.590
NBC P31 P P 0.000 -12.127 1.636 2.931
NBC O33 O OP -0.500 -11.687 2.878 3.612
NBC O34 O OP -0.500 -11.042 0.656 2.684
NBC O23 O O2 0.000 -13.344 1.084 3.845
NBC C19 C CH2 0.000 -14.439 1.927 4.151
NBC H29 H H 0.000 -14.291 2.905 3.687
NBC H30 H H 0.000 -14.519 2.047 5.234
NBC C18 C CH1 0.000 -15.713 1.298 3.615
NBC H36 H H 0.000 -16.563 1.965 3.817
NBC C17 C CH1 0.000 -16.001 -0.076 4.196
NBC H31 H H 0.000 -15.066 -0.650 4.265
NBC O21 O O2 0.000 -16.603 0.001 5.469
NBC P39 P P 0.000 -17.078 -1.373 6.171
NBC O42 O OP -0.666 -15.768 -2.090 6.412
NBC O41 O OP -0.666 -17.499 -0.944 7.560
NBC O40 O OP -0.666 -18.109 -2.167 5.399
NBC C16 C CH1 0.000 -16.898 -0.691 3.138
NBC H34 H H 0.000 -16.800 -1.785 3.124
NBC O20 O OH1 0.000 -18.258 -0.300 3.324
NBC H35 H H 0.000 -18.697 -0.250 2.464
NBC C15 C CH1 0.000 -16.368 -0.074 1.843
NBC H37 H H 0.000 -17.223 0.245 1.230
NBC O22 O O2 0.000 -15.595 1.091 2.198
NBC N9 N NR5 0.000 -15.540 -0.987 1.054
NBC C8 C CR15 0.000 -14.191 -1.187 1.201
NBC H38 H H 0.000 -13.582 -0.676 1.937
NBC N7 N NRD5 0.000 -13.723 -2.071 0.345
NBC C5 C CR56 0.000 -14.813 -2.461 -0.390
NBC C4 C CR56 0.000 -15.954 -1.799 0.035
NBC C6 C CR6 0.000 -14.964 -3.365 -1.437
NBC N6 N NH2 0.000 -13.860 -4.080 -1.932
NBC H41 H H 0.000 -13.805 -5.093 -1.831
NBC H40 H H 0.000 -13.093 -3.600 -2.402
NBC N1 N NRD6 0.000 -16.193 -3.547 -1.978
NBC C2 C CR16 0.000 -17.218 -2.830 -1.459
NBC H39 H H 0.000 -18.186 -3.000 -1.914
NBC N3 N NRD6 0.000 -17.197 -1.930 -0.452
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
NBC "O3'" n/a "N5'" START
NBC "N5'" "O3'" "C4'" .
NBC "O2'" "N5'" . .
NBC "C4'" "N5'" "C3'" .
NBC H11A "C4'" . .
NBC H21A "C4'" . .
NBC "C3'" "C4'" "C2'" .
NBC H31A "C3'" . .
NBC H41A "C3'" . .
NBC "C2'" "C3'" "C1'" .
NBC H51 "C2'" . .
NBC H61 "C2'" . .
NBC "C1'" "C2'" S81 .
NBC "O1'" "C1'" . .
NBC S81 "C1'" C73 .
NBC C73 S81 C74 .
NBC H71 C73 . .
NBC H81 C73 . .
NBC C74 C73 N71 .
NBC H91 C74 . .
NBC H10 C74 . .
NBC N71 C74 C69 .
NBC H11 N71 . .
NBC C69 N71 C61 .
NBC O72 C69 . .
NBC C61 C69 C62 .
NBC H12 C61 . .
NBC H13 C61 . .
NBC C62 C61 N68 .
NBC H14 C62 . .
NBC H15 C62 . .
NBC N68 C62 C43 .
NBC H16 N68 . .
NBC C43 N68 C44 .
NBC O51 C43 . .
NBC C44 C43 C45 .
NBC H18 C44 . .
NBC O52 C44 H17 .
NBC H17 O52 . .
NBC C45 C44 C46 .
NBC C53 C45 H22 .
NBC H24 C53 . .
NBC H23 C53 . .
NBC H22 C53 . .
NBC C57 C45 H19 .
NBC H21 C57 . .
NBC H20 C57 . .
NBC H19 C57 . .
NBC C46 C45 O38 .
NBC H25 C46 . .
NBC H26 C46 . .
NBC O38 C46 P35 .
NBC P35 O38 O32 .
NBC O36 P35 . .
NBC O37 P35 . .
NBC O32 P35 P31 .
NBC P31 O32 O23 .
NBC O33 P31 . .
NBC O34 P31 . .
NBC O23 P31 C19 .
NBC C19 O23 C18 .
NBC H29 C19 . .
NBC H30 C19 . .
NBC C18 C19 C17 .
NBC H36 C18 . .
NBC C17 C18 C16 .
NBC H31 C17 . .
NBC O21 C17 P39 .
NBC P39 O21 O40 .
NBC O42 P39 . .
NBC O41 P39 . .
NBC O40 P39 . .
NBC C16 C17 C15 .
NBC H34 C16 . .
NBC O20 C16 H35 .
NBC H35 O20 . .
NBC C15 C16 N9 .
NBC H37 C15 . .
NBC O22 C15 . .
NBC N9 C15 C8 .
NBC C8 N9 N7 .
NBC H38 C8 . .
NBC N7 C8 C5 .
NBC C5 N7 C6 .
NBC C4 C5 . .
NBC C6 C5 N1 .
NBC N6 C6 H40 .
NBC H41 N6 . .
NBC H40 N6 . .
NBC N1 C6 C2 .
NBC C2 N1 N3 .
NBC H39 C2 . .
NBC N3 C2 . END
NBC C18 O22 . ADD
NBC N9 C4 . ADD
NBC C4 N3 . 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
NBC O33 P31 deloc 1.510 0.020
NBC O34 P31 deloc 1.510 0.020
NBC O23 P31 single 1.610 0.020
NBC P31 O32 single 1.610 0.020
NBC C19 O23 single 1.426 0.020
NBC C18 C19 single 1.524 0.020
NBC H29 C19 single 1.092 0.020
NBC H30 C19 single 1.092 0.020
NBC C18 O22 single 1.426 0.020
NBC C17 C18 single 1.524 0.020
NBC H36 C18 single 1.099 0.020
NBC O22 C15 single 1.426 0.020
NBC N9 C15 single 1.485 0.020
NBC C15 C16 single 1.524 0.020
NBC H37 C15 single 1.099 0.020
NBC N9 C4 single 1.337 0.020
NBC C8 N9 single 1.337 0.020
NBC C4 N3 double 1.355 0.020
NBC C4 C5 single 1.490 0.020
NBC N3 C2 single 1.337 0.020
NBC C2 N1 double 1.337 0.020
NBC H39 C2 single 1.083 0.020
NBC N1 C6 single 1.350 0.020
NBC N6 C6 single 1.355 0.020
NBC C6 C5 double 1.490 0.020
NBC H40 N6 single 1.010 0.020
NBC H41 N6 single 1.010 0.020
NBC C5 N7 single 1.350 0.020
NBC N7 C8 double 1.350 0.020
NBC H38 C8 single 1.083 0.020
NBC O20 C16 single 1.432 0.020
NBC C16 C17 single 1.524 0.020
NBC H34 C16 single 1.099 0.020
NBC H35 O20 single 0.967 0.020
NBC O21 C17 single 1.426 0.020
NBC H31 C17 single 1.099 0.020
NBC P39 O21 single 1.610 0.020
NBC O40 P39 deloc 1.510 0.020
NBC O41 P39 deloc 1.510 0.020
NBC O42 P39 deloc 1.510 0.020
NBC O32 P35 single 1.610 0.020
NBC O36 P35 deloc 1.510 0.020
NBC O37 P35 deloc 1.510 0.020
NBC P35 O38 single 1.610 0.020
NBC O38 C46 single 1.426 0.020
NBC C46 C45 single 1.524 0.020
NBC H25 C46 single 1.092 0.020
NBC H26 C46 single 1.092 0.020
NBC C53 C45 single 1.524 0.020
NBC C57 C45 single 1.524 0.020
NBC C45 C44 single 1.524 0.020
NBC H22 C53 single 1.059 0.020
NBC H23 C53 single 1.059 0.020
NBC H24 C53 single 1.059 0.020
NBC H19 C57 single 1.059 0.020
NBC H20 C57 single 1.059 0.020
NBC H21 C57 single 1.059 0.020
NBC O52 C44 single 1.432 0.020
NBC C44 C43 single 1.500 0.020
NBC H18 C44 single 1.099 0.020
NBC H17 O52 single 0.967 0.020
NBC O51 C43 double 1.220 0.020
NBC C43 N68 single 1.330 0.020
NBC N68 C62 single 1.450 0.020
NBC H16 N68 single 1.010 0.020
NBC C62 C61 single 1.524 0.020
NBC H14 C62 single 1.092 0.020
NBC H15 C62 single 1.092 0.020
NBC C61 C69 single 1.510 0.020
NBC H12 C61 single 1.092 0.020
NBC H13 C61 single 1.092 0.020
NBC O72 C69 double 1.220 0.020
NBC C69 N71 single 1.330 0.020
NBC N71 C74 single 1.450 0.020
NBC H11 N71 single 1.010 0.020
NBC C74 C73 single 1.524 0.020
NBC H91 C74 single 1.092 0.020
NBC H10 C74 single 1.092 0.020
NBC C73 S81 single 1.762 0.020
NBC H71 C73 single 1.092 0.020
NBC H81 C73 single 1.092 0.020
NBC S81 "C1'" single 1.665 0.020
NBC "O1'" "C1'" double 1.220 0.020
NBC "C1'" "C2'" single 1.510 0.020
NBC "C2'" "C3'" single 1.524 0.020
NBC H51 "C2'" single 1.092 0.020
NBC H61 "C2'" single 1.092 0.020
NBC "C3'" "C4'" single 1.524 0.020
NBC H31A "C3'" single 1.092 0.020
NBC H41A "C3'" single 1.092 0.020
NBC "C4'" "N5'" single 1.455 0.020
NBC H11A "C4'" single 1.092 0.020
NBC H21A "C4'" single 1.092 0.020
NBC "O2'" "N5'" double 1.220 0.020
NBC "N5'" "O3'" single 1.400 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
NBC "O3'" "N5'" "O2'" 120.000 3.000
NBC "O3'" "N5'" "C4'" 120.000 3.000
NBC "O2'" "N5'" "C4'" 120.000 3.000
NBC "N5'" "C4'" H11A 109.470 3.000
NBC "N5'" "C4'" H21A 109.470 3.000
NBC "N5'" "C4'" "C3'" 105.000 3.000
NBC H11A "C4'" H21A 107.900 3.000
NBC H11A "C4'" "C3'" 109.470 3.000
NBC H21A "C4'" "C3'" 109.470 3.000
NBC "C4'" "C3'" H31A 109.470 3.000
NBC "C4'" "C3'" H41A 109.470 3.000
NBC "C4'" "C3'" "C2'" 111.000 3.000
NBC H31A "C3'" H41A 107.900 3.000
NBC H31A "C3'" "C2'" 109.470 3.000
NBC H41A "C3'" "C2'" 109.470 3.000
NBC "C3'" "C2'" H51 109.470 3.000
NBC "C3'" "C2'" H61 109.470 3.000
NBC "C3'" "C2'" "C1'" 109.470 3.000
NBC H51 "C2'" H61 107.900 3.000
NBC H51 "C2'" "C1'" 109.470 3.000
NBC H61 "C2'" "C1'" 109.470 3.000
NBC "C2'" "C1'" "O1'" 120.500 3.000
NBC "C2'" "C1'" S81 120.000 3.000
NBC "O1'" "C1'" S81 120.000 3.000
NBC "C1'" S81 C73 100.128 3.000
NBC S81 C73 H71 109.500 3.000
NBC S81 C73 H81 109.500 3.000
NBC S81 C73 C74 109.500 3.000
NBC H71 C73 H81 107.900 3.000
NBC H71 C73 C74 109.470 3.000
NBC H81 C73 C74 109.470 3.000
NBC C73 C74 H91 109.470 3.000
NBC C73 C74 H10 109.470 3.000
NBC C73 C74 N71 112.000 3.000
NBC H91 C74 H10 107.900 3.000
NBC H91 C74 N71 109.470 3.000
NBC H10 C74 N71 109.470 3.000
NBC C74 N71 H11 118.500 3.000
NBC C74 N71 C69 121.500 3.000
NBC H11 N71 C69 120.000 3.000
NBC N71 C69 O72 123.000 3.000
NBC N71 C69 C61 116.500 3.000
NBC O72 C69 C61 120.500 3.000
NBC C69 C61 H12 109.470 3.000
NBC C69 C61 H13 109.470 3.000
NBC C69 C61 C62 109.470 3.000
NBC H12 C61 H13 107.900 3.000
NBC H12 C61 C62 109.470 3.000
NBC H13 C61 C62 109.470 3.000
NBC C61 C62 H14 109.470 3.000
NBC C61 C62 H15 109.470 3.000
NBC C61 C62 N68 112.000 3.000
NBC H14 C62 H15 107.900 3.000
NBC H14 C62 N68 109.470 3.000
NBC H15 C62 N68 109.470 3.000
NBC C62 N68 H16 118.500 3.000
NBC C62 N68 C43 121.500 3.000
NBC H16 N68 C43 120.000 3.000
NBC N68 C43 O51 123.000 3.000
NBC N68 C43 C44 116.500 3.000
NBC O51 C43 C44 120.500 3.000
NBC C43 C44 H18 108.810 3.000
NBC C43 C44 O52 109.470 3.000
NBC C43 C44 C45 109.470 3.000
NBC H18 C44 O52 109.470 3.000
NBC H18 C44 C45 108.340 3.000
NBC O52 C44 C45 109.470 3.000
NBC C44 O52 H17 109.470 3.000
NBC C44 C45 C53 111.000 3.000
NBC C44 C45 C57 111.000 3.000
NBC C44 C45 C46 111.000 3.000
NBC C53 C45 C57 111.000 3.000
NBC C53 C45 C46 111.000 3.000
NBC C57 C45 C46 111.000 3.000
NBC C45 C53 H24 109.470 3.000
NBC C45 C53 H23 109.470 3.000
NBC C45 C53 H22 109.470 3.000
NBC H24 C53 H23 109.470 3.000
NBC H24 C53 H22 109.470 3.000
NBC H23 C53 H22 109.470 3.000
NBC C45 C57 H21 109.470 3.000
NBC C45 C57 H20 109.470 3.000
NBC C45 C57 H19 109.470 3.000
NBC H21 C57 H20 109.470 3.000
NBC H21 C57 H19 109.470 3.000
NBC H20 C57 H19 109.470 3.000
NBC C45 C46 H25 109.470 3.000
NBC C45 C46 H26 109.470 3.000
NBC C45 C46 O38 109.500 3.000
NBC H25 C46 H26 107.900 3.000
NBC H25 C46 O38 109.470 3.000
NBC H26 C46 O38 109.470 3.000
NBC C46 O38 P35 120.500 3.000
NBC O38 P35 O36 108.200 3.000
NBC O38 P35 O37 108.200 3.000
NBC O38 P35 O32 102.600 3.000
NBC O36 P35 O37 119.900 3.000
NBC O36 P35 O32 108.200 3.000
NBC O37 P35 O32 108.200 3.000
NBC P35 O32 P31 120.500 3.000
NBC O32 P31 O33 108.200 3.000
NBC O32 P31 O34 108.200 3.000
NBC O32 P31 O23 102.600 3.000
NBC O33 P31 O34 119.900 3.000
NBC O33 P31 O23 108.200 3.000
NBC O34 P31 O23 108.200 3.000
NBC P31 O23 C19 120.500 3.000
NBC O23 C19 H29 109.470 3.000
NBC O23 C19 H30 109.470 3.000
NBC O23 C19 C18 109.470 3.000
NBC H29 C19 H30 107.900 3.000
NBC H29 C19 C18 109.470 3.000
NBC H30 C19 C18 109.470 3.000
NBC C19 C18 H36 108.340 3.000
NBC C19 C18 C17 111.000 3.000
NBC C19 C18 O22 109.470 3.000
NBC H36 C18 C17 108.340 3.000
NBC H36 C18 O22 109.470 3.000
NBC C17 C18 O22 109.470 3.000
NBC C18 C17 H31 108.340 3.000
NBC C18 C17 O21 109.470 3.000
NBC C18 C17 C16 111.000 3.000
NBC H31 C17 O21 109.470 3.000
NBC H31 C17 C16 108.340 3.000
NBC O21 C17 C16 109.470 3.000
NBC C17 O21 P39 120.500 3.000
NBC O21 P39 O42 108.200 3.000
NBC O21 P39 O41 108.200 3.000
NBC O21 P39 O40 108.200 3.000
NBC O42 P39 O41 119.900 3.000
NBC O42 P39 O40 119.900 3.000
NBC O41 P39 O40 119.900 3.000
NBC C17 C16 H34 108.340 3.000
NBC C17 C16 O20 109.470 3.000
NBC C17 C16 C15 111.000 3.000
NBC H34 C16 O20 109.470 3.000
NBC H34 C16 C15 108.340 3.000
NBC O20 C16 C15 109.470 3.000
NBC C16 O20 H35 109.470 3.000
NBC C16 C15 H37 108.340 3.000
NBC C16 C15 O22 109.470 3.000
NBC C16 C15 N9 109.470 3.000
NBC H37 C15 O22 109.470 3.000
NBC H37 C15 N9 109.470 3.000
NBC O22 C15 N9 109.470 3.000
NBC C15 O22 C18 111.800 3.000
NBC C15 N9 C8 126.000 3.000
NBC C15 N9 C4 126.000 3.000
NBC C8 N9 C4 108.000 3.000
NBC N9 C8 H38 126.000 3.000
NBC N9 C8 N7 108.000 3.000
NBC H38 C8 N7 126.000 3.000
NBC C8 N7 C5 108.000 3.000
NBC N7 C5 C4 108.000 3.000
NBC N7 C5 C6 132.000 3.000
NBC C4 C5 C6 120.000 3.000
NBC C5 C4 N9 108.000 3.000
NBC C5 C4 N3 120.000 3.000
NBC N9 C4 N3 132.000 3.000
NBC C5 C6 N6 120.000 3.000
NBC C5 C6 N1 120.000 3.000
NBC N6 C6 N1 120.000 3.000
NBC C6 N6 H41 120.000 3.000
NBC C6 N6 H40 120.000 3.000
NBC H41 N6 H40 120.000 3.000
NBC C6 N1 C2 120.000 3.000
NBC N1 C2 H39 120.000 3.000
NBC N1 C2 N3 120.000 3.000
NBC H39 C2 N3 120.000 3.000
NBC C2 N3 C4 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
NBC var_1 "O3'" "N5'" "C4'" "C3'" -90.987 20.000 1
NBC var_2 "N5'" "C4'" "C3'" "C2'" 177.053 20.000 3
NBC var_3 "C4'" "C3'" "C2'" "C1'" 63.266 20.000 3
NBC var_4 "C3'" "C2'" "C1'" S81 -154.271 20.000 3
NBC var_5 "C2'" "C1'" S81 C73 -179.994 20.000 1
NBC var_6 "C1'" S81 C73 C74 -177.203 20.000 1
NBC var_7 S81 C73 C74 N71 -61.439 20.000 3
NBC var_8 C73 C74 N71 C69 -89.993 20.000 3
NBC CONST_1 C74 N71 C69 C61 180.000 0.000 0
NBC var_9 N71 C69 C61 C62 -179.992 20.000 3
NBC var_10 C69 C61 C62 N68 -179.357 20.000 3
NBC var_11 C61 C62 N68 C43 89.932 20.000 3
NBC CONST_2 C62 N68 C43 C44 180.000 0.000 0
NBC var_12 N68 C43 C44 C45 92.343 20.000 3
NBC var_13 C43 C44 O52 H17 -44.157 20.000 1
NBC var_14 C43 C44 C45 C46 -60.374 20.000 1
NBC var_15 C44 C45 C53 H22 -55.842 20.000 1
NBC var_16 C44 C45 C57 H19 171.727 20.000 1
NBC var_17 C44 C45 C46 O38 -59.980 20.000 1
NBC var_18 C45 C46 O38 P35 179.965 20.000 1
NBC var_19 C46 O38 P35 O32 -174.813 20.000 1
NBC var_20 O38 P35 O32 P31 174.040 20.000 1
NBC var_21 P35 O32 P31 O23 173.763 20.000 1
NBC var_22 O32 P31 O23 C19 -54.124 20.000 1
NBC var_23 P31 O23 C19 C18 119.989 20.000 1
NBC var_24 O23 C19 C18 C17 59.541 20.000 3
NBC var_25 C19 C18 O22 C15 150.000 20.000 1
NBC var_26 C19 C18 C17 C16 -150.000 20.000 3
NBC var_27 C18 C17 O21 P39 175.247 20.000 1
NBC var_28 C17 O21 P39 O40 -59.968 20.000 1
NBC var_29 C18 C17 C16 C15 30.000 20.000 3
NBC var_30 C17 C16 O20 H35 148.224 20.000 1
NBC var_31 C17 C16 C15 N9 90.000 20.000 3
NBC var_32 C16 C15 O22 C18 0.000 20.000 1
NBC var_33 C16 C15 N9 C8 -86.485 20.000 1
NBC CONST_3 C15 N9 C4 C5 180.000 0.000 0
NBC CONST_4 C15 N9 C8 N7 180.000 0.000 0
NBC CONST_5 N9 C8 N7 C5 0.000 0.000 0
NBC CONST_6 C8 N7 C5 C6 180.000 0.000 0
NBC CONST_7 N7 C5 C4 N9 0.000 0.000 0
NBC CONST_8 C5 C4 N3 C2 0.000 0.000 0
NBC CONST_9 N7 C5 C6 N1 180.000 0.000 0
NBC CONST_10 C5 C6 N6 H40 -65.774 0.000 0
NBC CONST_11 C5 C6 N1 C2 0.000 0.000 0
NBC CONST_12 C6 N1 C2 N3 0.000 0.000 0
NBC CONST_13 N1 C2 N3 C4 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
NBC chir_01 C18 C19 O22 C17 negativ
NBC chir_02 C15 O22 N9 C16 negativ
NBC chir_03 C16 C15 O20 C17 positiv
NBC chir_04 C17 C18 C16 O21 positiv
NBC chir_05 C45 C46 C53 C57 negativ
NBC chir_06 C44 C45 O52 C43 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
NBC plan-1 N9 0.020
NBC plan-1 C15 0.020
NBC plan-1 C4 0.020
NBC plan-1 C8 0.020
NBC plan-1 N7 0.020
NBC plan-1 N3 0.020
NBC plan-1 C5 0.020
NBC plan-1 C2 0.020
NBC plan-1 N1 0.020
NBC plan-1 C6 0.020
NBC plan-1 H39 0.020
NBC plan-1 N6 0.020
NBC plan-1 H38 0.020
NBC plan-1 H41 0.020
NBC plan-1 H40 0.020
NBC plan-2 N6 0.020
NBC plan-2 C6 0.020
NBC plan-2 H40 0.020
NBC plan-2 H41 0.020
NBC plan-3 C43 0.020
NBC plan-3 C44 0.020
NBC plan-3 O51 0.020
NBC plan-3 N68 0.020
NBC plan-3 H16 0.020
NBC plan-4 N68 0.020
NBC plan-4 C43 0.020
NBC plan-4 C62 0.020
NBC plan-4 H16 0.020
NBC plan-5 C69 0.020
NBC plan-5 C61 0.020
NBC plan-5 O72 0.020
NBC plan-5 N71 0.020
NBC plan-5 H11 0.020
NBC plan-6 N71 0.020
NBC plan-6 C69 0.020
NBC plan-6 C74 0.020
NBC plan-6 H11 0.020
NBC plan-7 "C1'" 0.020
NBC plan-7 S81 0.020
NBC plan-7 "O1'" 0.020
NBC plan-7 "C2'" 0.020
NBC plan-8 "N5'" 0.020
NBC plan-8 "C4'" 0.020
NBC plan-8 "O2'" 0.020
NBC plan-8 "O3'" 0.020
# ------------------------------------------------------
|
