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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
NTU NTU 'N1,N14-BIS((S-METHYL)ISOTHIOUREIDO)T' non-polymer 62 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NTU
#
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
NTU N4 N NH2 0.000 0.000 0.000 0.000
NTU HN41 H H 0.000 0.264 0.366 -0.912
NTU HN42 H H 0.000 0.735 -0.208 0.672
NTU "C3'" C C 0.000 -1.318 -0.208 0.317
NTU "S2'" S S2 0.000 -2.412 0.210 -1.017
NTU "C4'" C CH3 0.000 -2.053 1.966 -1.245
NTU "H4'3" H H 0.000 -1.069 2.088 -1.626
NTU "H4'2" H H 0.000 -2.744 2.391 -1.931
NTU "H4'1" H H 0.000 -2.130 2.475 -0.317
NTU N3 N N 0.000 -1.842 -0.658 1.402
NTU C14 C CH2 0.000 -3.303 -0.763 1.425
NTU H141 H H 0.000 -3.639 -1.422 0.621
NTU H142 H H 0.000 -3.747 0.225 1.294
NTU C13 C CH2 0.000 -3.732 -1.341 2.769
NTU H131 H H 0.000 -4.823 -1.385 2.773
NTU H132 H H 0.000 -3.395 -0.649 3.544
NTU C12 C CH2 0.000 -3.162 -2.735 3.043
NTU H121 H H 0.000 -2.073 -2.652 3.033
NTU H122 H H 0.000 -3.484 -3.387 2.228
NTU C11 C CH2 0.000 -3.618 -3.324 4.381
NTU H111 H H 0.000 -4.709 -3.382 4.381
NTU H112 H H 0.000 -3.290 -2.661 5.183
NTU C10 C CH2 0.000 -3.031 -4.721 4.599
NTU H101 H H 0.000 -1.942 -4.643 4.607
NTU H102 H H 0.000 -3.343 -5.362 3.771
NTU C9 C CH2 0.000 -3.512 -5.323 5.921
NTU H91 H H 0.000 -4.601 -5.382 5.877
NTU H92 H H 0.000 -3.217 -4.639 6.719
NTU C8 C CH2 0.000 -2.934 -6.714 6.199
NTU H81 H H 0.000 -1.846 -6.631 6.161
NTU H82 H H 0.000 -3.276 -7.377 5.402
NTU C7 C CH2 0.000 -3.357 -7.285 7.556
NTU H71 H H 0.000 -4.445 -7.375 7.549
NTU H72 H H 0.000 -3.057 -6.567 8.321
NTU C6 C CH2 0.000 -2.731 -8.650 7.861
NTU H61 H H 0.000 -1.651 -8.515 7.782
NTU H62 H H 0.000 -3.071 -9.325 7.073
NTU C5 C CH2 0.000 -3.075 -9.247 9.230
NTU H51 H H 0.000 -4.163 -9.287 9.306
NTU H52 H H 0.000 -2.682 -8.570 9.991
NTU C4 C CH2 0.000 -2.495 -10.647 9.442
NTU H41 H H 0.000 -1.411 -10.575 9.329
NTU H42 H H 0.000 -2.899 -11.292 8.659
NTU C3 C CH2 0.000 -2.829 -11.239 10.816
NTU H31 H H 0.000 -3.916 -11.292 10.896
NTU H32 H H 0.000 -2.442 -10.552 11.573
NTU C2 C CH2 0.000 -2.230 -12.632 11.036
NTU H21 H H 0.000 -1.146 -12.554 10.925
NTU H22 H H 0.000 -2.626 -13.295 10.264
NTU C1 C CH2 0.000 -2.564 -13.196 12.414
NTU H11 H H 0.000 -2.140 -14.198 12.506
NTU H12 H H 0.000 -3.649 -13.249 12.528
NTU N1 N N 0.000 -2.005 -12.330 13.454
NTU "C1'" C C 0.000 -2.175 -12.712 14.671
NTU N2 N NH2 0.000 -1.771 -12.120 15.839
NTU HN22 H H 0.000 -1.254 -11.244 15.826
NTU HN21 H H 0.000 -1.982 -12.546 16.738
NTU "S1'" S S2 0.000 -3.072 -14.219 14.947
NTU "C2'" C CH3 0.000 -4.463 -13.639 15.943
NTU "H2'3" H H 0.000 -4.281 -13.840 16.970
NTU "H2'2" H H 0.000 -4.591 -12.593 15.812
NTU "H2'1" H H 0.000 -5.353 -14.136 15.646
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
NTU N4 n/a "C3'" START
NTU HN41 N4 . .
NTU HN42 N4 . .
NTU "C3'" N4 N3 .
NTU "S2'" "C3'" "C4'" .
NTU "C4'" "S2'" "H4'1" .
NTU "H4'3" "C4'" . .
NTU "H4'2" "C4'" . .
NTU "H4'1" "C4'" . .
NTU N3 "C3'" C14 .
NTU C14 N3 C13 .
NTU H141 C14 . .
NTU H142 C14 . .
NTU C13 C14 C12 .
NTU H131 C13 . .
NTU H132 C13 . .
NTU C12 C13 C11 .
NTU H121 C12 . .
NTU H122 C12 . .
NTU C11 C12 C10 .
NTU H111 C11 . .
NTU H112 C11 . .
NTU C10 C11 C9 .
NTU H101 C10 . .
NTU H102 C10 . .
NTU C9 C10 C8 .
NTU H91 C9 . .
NTU H92 C9 . .
NTU C8 C9 C7 .
NTU H81 C8 . .
NTU H82 C8 . .
NTU C7 C8 C6 .
NTU H71 C7 . .
NTU H72 C7 . .
NTU C6 C7 C5 .
NTU H61 C6 . .
NTU H62 C6 . .
NTU C5 C6 C4 .
NTU H51 C5 . .
NTU H52 C5 . .
NTU C4 C5 C3 .
NTU H41 C4 . .
NTU H42 C4 . .
NTU C3 C4 C2 .
NTU H31 C3 . .
NTU H32 C3 . .
NTU C2 C3 C1 .
NTU H21 C2 . .
NTU H22 C2 . .
NTU C1 C2 N1 .
NTU H11 C1 . .
NTU H12 C1 . .
NTU N1 C1 "C1'" .
NTU "C1'" N1 "S1'" .
NTU N2 "C1'" HN21 .
NTU HN22 N2 . .
NTU HN21 N2 . .
NTU "S1'" "C1'" "C2'" .
NTU "C2'" "S1'" "H2'1" .
NTU "H2'3" "C2'" . .
NTU "H2'2" "C2'" . .
NTU "H2'1" "C2'" . END
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
NTU "C2'" "S1'" single 1.762 0.020
NTU "H2'1" "C2'" single 1.059 0.020
NTU "H2'2" "C2'" single 1.059 0.020
NTU "H2'3" "C2'" single 1.059 0.020
NTU "S1'" "C1'" single 1.665 0.020
NTU "C1'" N1 double 1.260 0.020
NTU N1 C1 single 1.455 0.020
NTU N2 "C1'" single 1.332 0.020
NTU HN21 N2 single 1.010 0.020
NTU HN22 N2 single 1.010 0.020
NTU C1 C2 single 1.524 0.020
NTU H11 C1 single 1.092 0.020
NTU H12 C1 single 1.092 0.020
NTU C2 C3 single 1.524 0.020
NTU H21 C2 single 1.092 0.020
NTU H22 C2 single 1.092 0.020
NTU C3 C4 single 1.524 0.020
NTU H31 C3 single 1.092 0.020
NTU H32 C3 single 1.092 0.020
NTU C4 C5 single 1.524 0.020
NTU H41 C4 single 1.092 0.020
NTU H42 C4 single 1.092 0.020
NTU C5 C6 single 1.524 0.020
NTU H51 C5 single 1.092 0.020
NTU H52 C5 single 1.092 0.020
NTU C6 C7 single 1.524 0.020
NTU H61 C6 single 1.092 0.020
NTU H62 C6 single 1.092 0.020
NTU C7 C8 single 1.524 0.020
NTU H71 C7 single 1.092 0.020
NTU H72 C7 single 1.092 0.020
NTU C8 C9 single 1.524 0.020
NTU H81 C8 single 1.092 0.020
NTU H82 C8 single 1.092 0.020
NTU C9 C10 single 1.524 0.020
NTU H91 C9 single 1.092 0.020
NTU H92 C9 single 1.092 0.020
NTU C10 C11 single 1.524 0.020
NTU H101 C10 single 1.092 0.020
NTU H102 C10 single 1.092 0.020
NTU C11 C12 single 1.524 0.020
NTU H111 C11 single 1.092 0.020
NTU H112 C11 single 1.092 0.020
NTU C12 C13 single 1.524 0.020
NTU H121 C12 single 1.092 0.020
NTU H122 C12 single 1.092 0.020
NTU C13 C14 single 1.524 0.020
NTU H131 C13 single 1.092 0.020
NTU H132 C13 single 1.092 0.020
NTU C14 N3 single 1.455 0.020
NTU H141 C14 single 1.092 0.020
NTU H142 C14 single 1.092 0.020
NTU "C4'" "S2'" single 1.762 0.020
NTU "H4'1" "C4'" single 1.059 0.020
NTU "H4'2" "C4'" single 1.059 0.020
NTU "H4'3" "C4'" single 1.059 0.020
NTU "S2'" "C3'" single 1.665 0.020
NTU N3 "C3'" double 1.260 0.020
NTU "C3'" N4 single 1.332 0.020
NTU HN41 N4 single 1.010 0.020
NTU 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
NTU HN41 N4 HN42 120.000 3.000
NTU HN41 N4 "C3'" 120.000 3.000
NTU HN42 N4 "C3'" 120.000 3.000
NTU N4 "C3'" "S2'" 120.000 3.000
NTU N4 "C3'" N3 120.000 3.000
NTU "S2'" "C3'" N3 120.000 3.000
NTU "C3'" "S2'" "C4'" 101.609 3.000
NTU "S2'" "C4'" "H4'3" 109.500 3.000
NTU "S2'" "C4'" "H4'2" 109.500 3.000
NTU "S2'" "C4'" "H4'1" 109.500 3.000
NTU "H4'3" "C4'" "H4'2" 109.470 3.000
NTU "H4'3" "C4'" "H4'1" 109.470 3.000
NTU "H4'2" "C4'" "H4'1" 109.470 3.000
NTU "C3'" N3 C14 127.000 3.000
NTU N3 C14 H141 109.470 3.000
NTU N3 C14 H142 109.470 3.000
NTU N3 C14 C13 105.000 3.000
NTU H141 C14 H142 107.900 3.000
NTU H141 C14 C13 109.470 3.000
NTU H142 C14 C13 109.470 3.000
NTU C14 C13 H131 109.470 3.000
NTU C14 C13 H132 109.470 3.000
NTU C14 C13 C12 111.000 3.000
NTU H131 C13 H132 107.900 3.000
NTU H131 C13 C12 109.470 3.000
NTU H132 C13 C12 109.470 3.000
NTU C13 C12 H121 109.470 3.000
NTU C13 C12 H122 109.470 3.000
NTU C13 C12 C11 111.000 3.000
NTU H121 C12 H122 107.900 3.000
NTU H121 C12 C11 109.470 3.000
NTU H122 C12 C11 109.470 3.000
NTU C12 C11 H111 109.470 3.000
NTU C12 C11 H112 109.470 3.000
NTU C12 C11 C10 111.000 3.000
NTU H111 C11 H112 107.900 3.000
NTU H111 C11 C10 109.470 3.000
NTU H112 C11 C10 109.470 3.000
NTU C11 C10 H101 109.470 3.000
NTU C11 C10 H102 109.470 3.000
NTU C11 C10 C9 111.000 3.000
NTU H101 C10 H102 107.900 3.000
NTU H101 C10 C9 109.470 3.000
NTU H102 C10 C9 109.470 3.000
NTU C10 C9 H91 109.470 3.000
NTU C10 C9 H92 109.470 3.000
NTU C10 C9 C8 111.000 3.000
NTU H91 C9 H92 107.900 3.000
NTU H91 C9 C8 109.470 3.000
NTU H92 C9 C8 109.470 3.000
NTU C9 C8 H81 109.470 3.000
NTU C9 C8 H82 109.470 3.000
NTU C9 C8 C7 111.000 3.000
NTU H81 C8 H82 107.900 3.000
NTU H81 C8 C7 109.470 3.000
NTU H82 C8 C7 109.470 3.000
NTU C8 C7 H71 109.470 3.000
NTU C8 C7 H72 109.470 3.000
NTU C8 C7 C6 111.000 3.000
NTU H71 C7 H72 107.900 3.000
NTU H71 C7 C6 109.470 3.000
NTU H72 C7 C6 109.470 3.000
NTU C7 C6 H61 109.470 3.000
NTU C7 C6 H62 109.470 3.000
NTU C7 C6 C5 111.000 3.000
NTU H61 C6 H62 107.900 3.000
NTU H61 C6 C5 109.470 3.000
NTU H62 C6 C5 109.470 3.000
NTU C6 C5 H51 109.470 3.000
NTU C6 C5 H52 109.470 3.000
NTU C6 C5 C4 111.000 3.000
NTU H51 C5 H52 107.900 3.000
NTU H51 C5 C4 109.470 3.000
NTU H52 C5 C4 109.470 3.000
NTU C5 C4 H41 109.470 3.000
NTU C5 C4 H42 109.470 3.000
NTU C5 C4 C3 111.000 3.000
NTU H41 C4 H42 107.900 3.000
NTU H41 C4 C3 109.470 3.000
NTU H42 C4 C3 109.470 3.000
NTU C4 C3 H31 109.470 3.000
NTU C4 C3 H32 109.470 3.000
NTU C4 C3 C2 111.000 3.000
NTU H31 C3 H32 107.900 3.000
NTU H31 C3 C2 109.470 3.000
NTU H32 C3 C2 109.470 3.000
NTU C3 C2 H21 109.470 3.000
NTU C3 C2 H22 109.470 3.000
NTU C3 C2 C1 111.000 3.000
NTU H21 C2 H22 107.900 3.000
NTU H21 C2 C1 109.470 3.000
NTU H22 C2 C1 109.470 3.000
NTU C2 C1 H11 109.470 3.000
NTU C2 C1 H12 109.470 3.000
NTU C2 C1 N1 105.000 3.000
NTU H11 C1 H12 107.900 3.000
NTU H11 C1 N1 109.470 3.000
NTU H12 C1 N1 109.470 3.000
NTU C1 N1 "C1'" 127.000 3.000
NTU N1 "C1'" N2 120.000 3.000
NTU N1 "C1'" "S1'" 120.000 3.000
NTU N2 "C1'" "S1'" 120.000 3.000
NTU "C1'" N2 HN22 120.000 3.000
NTU "C1'" N2 HN21 120.000 3.000
NTU HN22 N2 HN21 120.000 3.000
NTU "C1'" "S1'" "C2'" 101.663 3.000
NTU "S1'" "C2'" "H2'3" 109.500 3.000
NTU "S1'" "C2'" "H2'2" 109.500 3.000
NTU "S1'" "C2'" "H2'1" 109.500 3.000
NTU "H2'3" "C2'" "H2'2" 109.470 3.000
NTU "H2'3" "C2'" "H2'1" 109.470 3.000
NTU "H2'2" "C2'" "H2'1" 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
NTU CONST_1 HN42 N4 "C3'" N3 0.000 0.000 0
NTU var_1 N4 "C3'" "S2'" "C4'" -60.545 20.000 1
NTU var_2 "C3'" "S2'" "C4'" "H4'1" -51.916 20.000 1
NTU CONST_2 N4 "C3'" N3 C14 180.000 0.000 0
NTU var_3 "C3'" N3 C14 C13 178.720 20.000 1
NTU var_4 N3 C14 C13 C12 -60.262 20.000 3
NTU var_5 C14 C13 C12 C11 -178.789 20.000 3
NTU var_6 C13 C12 C11 C10 179.484 20.000 3
NTU var_7 C12 C11 C10 C9 -178.738 20.000 3
NTU var_8 C11 C10 C9 C8 -179.049 20.000 3
NTU var_9 C10 C9 C8 C7 176.974 20.000 3
NTU var_10 C9 C8 C7 C6 -177.527 20.000 3
NTU var_11 C8 C7 C6 C5 177.709 20.000 3
NTU var_12 C7 C6 C5 C4 176.345 20.000 3
NTU var_13 C6 C5 C4 C3 179.495 20.000 3
NTU var_14 C5 C4 C3 C2 -179.119 20.000 3
NTU var_15 C4 C3 C2 C1 179.489 20.000 3
NTU var_16 C3 C2 C1 N1 -61.488 20.000 3
NTU var_17 C2 C1 N1 "C1'" -177.808 20.000 1
NTU CONST_3 C1 N1 "C1'" "S1'" 0.000 0.000 0
NTU CONST_4 N1 "C1'" N2 HN21 180.000 0.000 0
NTU var_18 N1 "C1'" "S1'" "C2'" -120.049 20.000 1
NTU var_19 "C1'" "S1'" "C2'" "H2'1" 140.274 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
NTU plan-1 N1 0.020
NTU plan-1 "C1'" 0.020
NTU plan-1 C1 0.020
NTU plan-1 "S1'" 0.020
NTU plan-1 N2 0.020
NTU plan-1 HN22 0.020
NTU plan-1 HN21 0.020
NTU plan-2 N2 0.020
NTU plan-2 "C1'" 0.020
NTU plan-2 HN21 0.020
NTU plan-2 HN22 0.020
NTU plan-3 N3 0.020
NTU plan-3 C14 0.020
NTU plan-3 "C3'" 0.020
NTU plan-3 "S2'" 0.020
NTU plan-3 N4 0.020
NTU plan-3 HN41 0.020
NTU plan-3 HN42 0.020
NTU plan-4 N4 0.020
NTU plan-4 "C3'" 0.020
NTU plan-4 HN41 0.020
NTU plan-4 HN42 0.020
# ------------------------------------------------------
|
