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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
DKK DKK 'N-[2-(carbamimidamidooxy)ethyl]-2-{6' non-polymer 51 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DKK
#
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
DKK F25 F F 0.000 0.000 0.000 0.000
DKK C23 C CT 0.000 -0.327 -1.059 -0.854
DKK F24 F F 0.000 -0.297 -0.614 -2.180
DKK C26 C CR6 0.000 0.671 -2.174 -0.675
DKK C31 C CR16 0.000 2.011 -1.939 -0.924
DKK H31 H H 0.000 2.345 -0.960 -1.247
DKK N27 N NRD6 0.000 0.257 -3.363 -0.284
DKK C28 C CR16 0.000 1.095 -4.368 -0.115
DKK H28 H H 0.000 0.717 -5.330 0.207
DKK C29 C CR16 0.000 2.448 -4.208 -0.343
DKK H29 H H 0.000 3.130 -5.037 -0.202
DKK C30 C CR16 0.000 2.921 -2.971 -0.756
DKK H30 H H 0.000 3.976 -2.815 -0.942
DKK C22 C CH2 0.000 -1.728 -1.571 -0.519
DKK H22 H H 0.000 -1.750 -1.919 0.516
DKK H22A H H 0.000 -1.982 -2.398 -1.185
DKK N21 N NH1 0.000 -2.699 -0.487 -0.692
DKK HN21 H H 0.000 -2.388 0.426 -0.992
DKK C16 C CR6 0.000 -4.050 -0.716 -0.443
DKK C15 C CR16 0.000 -4.477 -1.974 -0.030
DKK H15 H H 0.000 -3.758 -2.774 0.097
DKK C14 C CR16 0.000 -5.812 -2.203 0.217
DKK H14 H H 0.000 -6.143 -3.183 0.539
DKK C13 C CR6 0.000 -6.740 -1.172 0.052
DKK C19 C CSP 0.000 -8.129 -1.407 0.309
DKK N20 N NS 0.000 -9.232 -1.595 0.512
DKK C17 C CR6 0.000 -4.973 0.315 -0.615
DKK F18 F F 0.000 -4.555 1.533 -1.021
DKK C12 C CR6 0.000 -6.310 0.092 -0.364
DKK C11 C CH2 0.000 -7.307 1.208 -0.543
DKK H11 H H 0.000 -8.272 0.789 -0.834
DKK H11A H H 0.000 -6.956 1.887 -1.323
DKK C9 C C 0.000 -7.455 1.964 0.753
DKK O10 O O 0.000 -6.814 1.628 1.726
DKK N8 N NH1 0.000 -8.299 3.010 0.830
DKK HN8 H H 0.000 -8.833 3.289 0.019
DKK C7 C CH2 0.000 -8.443 3.744 2.090
DKK H7 H H 0.000 -7.476 4.162 2.379
DKK H7A H H 0.000 -8.792 3.064 2.869
DKK C6 C CH2 0.000 -9.455 4.877 1.908
DKK H6 H H 0.000 -9.149 5.507 1.070
DKK H6A H H 0.000 -9.496 5.478 2.818
DKK O5 O O2 0.000 -10.746 4.324 1.643
DKK N4 N NH1 0.000 -11.761 5.294 1.457
DKK HN4 H H 0.000 -11.537 6.277 1.518
DKK C1 C C 0.000 -13.051 4.898 1.195
DKK N3 N NH2 0.000 -14.038 5.839 1.021
DKK HN3A H H 0.000 -13.826 6.833 1.084
DKK HN3 H H 0.000 -14.997 5.559 0.826
DKK N2 N N 0.000 -13.340 3.629 1.118
DKK HN2 H H 0.000 -14.238 3.338 0.935
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
DKK F25 n/a C23 START
DKK C23 F25 C22 .
DKK F24 C23 . .
DKK C26 C23 N27 .
DKK C31 C26 H31 .
DKK H31 C31 . .
DKK N27 C26 C28 .
DKK C28 N27 C29 .
DKK H28 C28 . .
DKK C29 C28 C30 .
DKK H29 C29 . .
DKK C30 C29 H30 .
DKK H30 C30 . .
DKK C22 C23 N21 .
DKK H22 C22 . .
DKK H22A C22 . .
DKK N21 C22 C16 .
DKK HN21 N21 . .
DKK C16 N21 C17 .
DKK C15 C16 C14 .
DKK H15 C15 . .
DKK C14 C15 C13 .
DKK H14 C14 . .
DKK C13 C14 C19 .
DKK C19 C13 N20 .
DKK N20 C19 . .
DKK C17 C16 C12 .
DKK F18 C17 . .
DKK C12 C17 C11 .
DKK C11 C12 C9 .
DKK H11 C11 . .
DKK H11A C11 . .
DKK C9 C11 N8 .
DKK O10 C9 . .
DKK N8 C9 C7 .
DKK HN8 N8 . .
DKK C7 N8 C6 .
DKK H7 C7 . .
DKK H7A C7 . .
DKK C6 C7 O5 .
DKK H6 C6 . .
DKK H6A C6 . .
DKK O5 C6 N4 .
DKK N4 O5 C1 .
DKK HN4 N4 . .
DKK C1 N4 N2 .
DKK N3 C1 HN3 .
DKK HN3A N3 . .
DKK HN3 N3 . .
DKK N2 C1 HN2 .
DKK HN2 N2 . END
DKK C12 C13 . ADD
DKK C30 C31 . 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
DKK N2 C1 double 1.260 0.020
DKK N3 C1 single 1.332 0.020
DKK C1 N4 single 1.330 0.020
DKK N4 O5 single 1.335 0.020
DKK O5 C6 single 1.426 0.020
DKK C6 C7 single 1.524 0.020
DKK C7 N8 single 1.450 0.020
DKK C9 C11 single 1.510 0.020
DKK N8 C9 single 1.330 0.020
DKK O10 C9 double 1.220 0.020
DKK C11 C12 single 1.511 0.020
DKK C12 C13 double 1.487 0.020
DKK C12 C17 single 1.487 0.020
DKK C13 C14 single 1.390 0.020
DKK C19 C13 single 1.285 0.020
DKK C14 C15 double 1.390 0.020
DKK C15 C16 single 1.390 0.020
DKK C17 C16 double 1.487 0.020
DKK C16 N21 single 1.350 0.020
DKK N20 C19 triple 1.158 0.020
DKK N21 C22 single 1.450 0.020
DKK C22 C23 single 1.524 0.020
DKK C30 C31 double 1.390 0.020
DKK C30 C29 single 1.390 0.020
DKK C31 C26 single 1.390 0.020
DKK F18 C17 single 1.345 0.020
DKK F24 C23 single 1.320 0.020
DKK C23 F25 single 1.320 0.020
DKK C26 C23 single 1.500 0.020
DKK N27 C26 double 1.350 0.020
DKK C28 N27 single 1.337 0.020
DKK C29 C28 double 1.390 0.020
DKK H7 C7 single 1.092 0.020
DKK H7A C7 single 1.092 0.020
DKK H11 C11 single 1.092 0.020
DKK H11A C11 single 1.092 0.020
DKK H14 C14 single 1.083 0.020
DKK H15 C15 single 1.083 0.020
DKK H22 C22 single 1.092 0.020
DKK H22A C22 single 1.092 0.020
DKK H30 C30 single 1.083 0.020
DKK H31 C31 single 1.083 0.020
DKK HN2 N2 single 0.954 0.020
DKK HN3 N3 single 1.010 0.020
DKK HN3A N3 single 1.010 0.020
DKK HN4 N4 single 1.010 0.020
DKK H6 C6 single 1.092 0.020
DKK H6A C6 single 1.092 0.020
DKK HN8 N8 single 1.010 0.020
DKK HN21 N21 single 1.010 0.020
DKK H28 C28 single 1.083 0.020
DKK H29 C29 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
DKK F25 C23 F24 109.470 3.000
DKK F25 C23 C26 109.470 3.000
DKK F25 C23 C22 109.470 3.000
DKK F24 C23 C26 109.470 3.000
DKK F24 C23 C22 109.470 3.000
DKK C26 C23 C22 109.500 3.000
DKK C23 C26 C31 120.000 3.000
DKK C23 C26 N27 120.000 3.000
DKK C31 C26 N27 120.000 3.000
DKK C26 C31 H31 120.000 3.000
DKK C26 C31 C30 120.000 3.000
DKK H31 C31 C30 120.000 3.000
DKK C26 N27 C28 120.000 3.000
DKK N27 C28 H28 120.000 3.000
DKK N27 C28 C29 120.000 3.000
DKK H28 C28 C29 120.000 3.000
DKK C28 C29 H29 120.000 3.000
DKK C28 C29 C30 120.000 3.000
DKK H29 C29 C30 120.000 3.000
DKK C29 C30 H30 120.000 3.000
DKK C29 C30 C31 120.000 3.000
DKK H30 C30 C31 120.000 3.000
DKK C23 C22 H22 109.470 3.000
DKK C23 C22 H22A 109.470 3.000
DKK C23 C22 N21 109.500 3.000
DKK H22 C22 H22A 107.900 3.000
DKK H22 C22 N21 109.470 3.000
DKK H22A C22 N21 109.470 3.000
DKK C22 N21 HN21 118.500 3.000
DKK C22 N21 C16 120.000 3.000
DKK HN21 N21 C16 120.000 3.000
DKK N21 C16 C15 120.000 3.000
DKK N21 C16 C17 120.000 3.000
DKK C15 C16 C17 120.000 3.000
DKK C16 C15 H15 120.000 3.000
DKK C16 C15 C14 120.000 3.000
DKK H15 C15 C14 120.000 3.000
DKK C15 C14 H14 120.000 3.000
DKK C15 C14 C13 120.000 3.000
DKK H14 C14 C13 120.000 3.000
DKK C14 C13 C19 120.000 3.000
DKK C14 C13 C12 120.000 3.000
DKK C19 C13 C12 120.000 3.000
DKK C13 C19 N20 180.000 3.000
DKK C16 C17 F18 120.000 3.000
DKK C16 C17 C12 120.000 3.000
DKK F18 C17 C12 120.000 3.000
DKK C17 C12 C11 120.000 3.000
DKK C17 C12 C13 120.000 3.000
DKK C11 C12 C13 120.000 3.000
DKK C12 C11 H11 109.470 3.000
DKK C12 C11 H11A 109.470 3.000
DKK C12 C11 C9 109.470 3.000
DKK H11 C11 H11A 107.900 3.000
DKK H11 C11 C9 109.470 3.000
DKK H11A C11 C9 109.470 3.000
DKK C11 C9 O10 120.500 3.000
DKK C11 C9 N8 116.500 3.000
DKK O10 C9 N8 123.000 3.000
DKK C9 N8 HN8 120.000 3.000
DKK C9 N8 C7 121.500 3.000
DKK HN8 N8 C7 118.500 3.000
DKK N8 C7 H7 109.470 3.000
DKK N8 C7 H7A 109.470 3.000
DKK N8 C7 C6 112.000 3.000
DKK H7 C7 H7A 107.900 3.000
DKK H7 C7 C6 109.470 3.000
DKK H7A C7 C6 109.470 3.000
DKK C7 C6 H6 109.470 3.000
DKK C7 C6 H6A 109.470 3.000
DKK C7 C6 O5 109.470 3.000
DKK H6 C6 H6A 107.900 3.000
DKK H6 C6 O5 109.470 3.000
DKK H6A C6 O5 109.470 3.000
DKK C6 O5 N4 120.000 3.000
DKK O5 N4 HN4 120.000 3.000
DKK O5 N4 C1 120.000 3.000
DKK HN4 N4 C1 120.000 3.000
DKK N4 C1 N3 120.000 3.000
DKK N4 C1 N2 120.000 3.000
DKK N3 C1 N2 120.000 3.000
DKK C1 N3 HN3A 120.000 3.000
DKK C1 N3 HN3 120.000 3.000
DKK HN3A N3 HN3 120.000 3.000
DKK C1 N2 HN2 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
DKK var_1 F25 C23 C26 N27 120.037 20.000 1
DKK CONST_1 C23 C26 C31 C30 180.000 0.000 0
DKK CONST_2 C23 C26 N27 C28 180.000 0.000 0
DKK CONST_3 C26 N27 C28 C29 0.000 0.000 0
DKK CONST_4 N27 C28 C29 C30 0.000 0.000 0
DKK CONST_5 C28 C29 C30 C31 0.000 0.000 0
DKK CONST_6 C29 C30 C31 C26 0.000 0.000 0
DKK var_2 F25 C23 C22 N21 59.996 20.000 1
DKK var_3 C23 C22 N21 C16 -179.992 20.000 3
DKK var_4 C22 N21 C16 C17 -179.689 20.000 1
DKK CONST_7 N21 C16 C15 C14 180.000 0.000 0
DKK CONST_8 C16 C15 C14 C13 0.000 0.000 0
DKK CONST_9 C15 C14 C13 C19 180.000 0.000 0
DKK var_5 C14 C13 C19 N20 -78.904 20.000 1
DKK CONST_10 N21 C16 C17 C12 180.000 0.000 0
DKK CONST_11 C16 C17 C12 C11 180.000 0.000 0
DKK CONST_12 C17 C12 C13 C14 0.000 0.000 0
DKK var_6 C17 C12 C11 C9 -90.247 20.000 2
DKK var_7 C12 C11 C9 N8 -179.993 20.000 3
DKK CONST_13 C11 C9 N8 C7 180.000 0.000 0
DKK var_8 C9 N8 C7 C6 -179.977 20.000 3
DKK var_9 N8 C7 C6 O5 64.987 20.000 3
DKK var_10 C7 C6 O5 N4 -179.976 20.000 1
DKK var_11 C6 O5 N4 C1 179.985 20.000 1
DKK CONST_14 O5 N4 C1 N2 0.000 0.000 0
DKK CONST_15 N4 C1 N3 HN3 180.000 0.000 0
DKK CONST_16 N4 C1 N2 HN2 180.000 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
DKK chir_01 C23 C22 F24 F25 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
DKK plan-1 C1 0.020
DKK plan-1 N2 0.020
DKK plan-1 N3 0.020
DKK plan-1 N4 0.020
DKK plan-1 HN2 0.020
DKK plan-1 HN3A 0.020
DKK plan-1 HN3 0.020
DKK plan-1 HN4 0.020
DKK plan-2 C9 0.020
DKK plan-2 C11 0.020
DKK plan-2 N8 0.020
DKK plan-2 O10 0.020
DKK plan-2 HN8 0.020
DKK plan-3 C12 0.020
DKK plan-3 C11 0.020
DKK plan-3 C13 0.020
DKK plan-3 C17 0.020
DKK plan-3 C14 0.020
DKK plan-3 C15 0.020
DKK plan-3 C16 0.020
DKK plan-3 C19 0.020
DKK plan-3 H14 0.020
DKK plan-3 H15 0.020
DKK plan-3 N21 0.020
DKK plan-3 F18 0.020
DKK plan-3 HN21 0.020
DKK plan-4 C30 0.020
DKK plan-4 C31 0.020
DKK plan-4 C29 0.020
DKK plan-4 H30 0.020
DKK plan-4 C26 0.020
DKK plan-4 N27 0.020
DKK plan-4 C28 0.020
DKK plan-4 H31 0.020
DKK plan-4 C23 0.020
DKK plan-4 H28 0.020
DKK plan-4 H29 0.020
DKK plan-5 N3 0.020
DKK plan-5 C1 0.020
DKK plan-5 HN3 0.020
DKK plan-5 HN3A 0.020
DKK plan-6 N4 0.020
DKK plan-6 C1 0.020
DKK plan-6 O5 0.020
DKK plan-6 HN4 0.020
DKK plan-7 N8 0.020
DKK plan-7 C7 0.020
DKK plan-7 C9 0.020
DKK plan-7 HN8 0.020
DKK plan-8 N21 0.020
DKK plan-8 C16 0.020
DKK plan-8 C22 0.020
DKK plan-8 HN21 0.020
# ------------------------------------------------------
|
