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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
KZI KZI '5-{[(1R,2S)-2-aminocyclohexyl]amino}' non-polymer 54 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KZI
#
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
KZI O1 O O 0.000 0.000 0.000 0.000
KZI C14 C C 0.000 -0.619 -1.043 -0.094
KZI N6 N NH2 0.000 0.040 -2.200 -0.303
KZI HN6A H H 0.000 -0.471 -3.072 -0.382
KZI HN6 H H 0.000 1.050 -2.207 -0.382
KZI C17 C CR6 0.000 -2.088 -1.041 0.019
KZI C13 C CR6 0.000 -2.789 0.176 0.074
KZI N9 N NH1 0.000 -2.101 1.375 0.021
KZI HN9 H H 0.000 -1.094 1.385 0.103
KZI C18 C CR6 0.000 -2.799 2.575 -0.147
KZI C12 C CR16 0.000 -2.179 3.661 -0.748
KZI H12 H H 0.000 -1.154 3.580 -1.087
KZI C23 C CR6 0.000 -2.872 4.850 -0.915
KZI C10 C CR16 0.000 -4.185 4.954 -0.481
KZI H10 H H 0.000 -4.726 5.884 -0.611
KZI O3 O O2 0.000 -2.265 5.915 -1.502
KZI C27 C CH3 0.000 -3.039 7.107 -1.642
KZI H27B H H 0.000 -3.343 7.446 -0.685
KZI H27A H H 0.000 -2.455 7.856 -2.111
KZI H27 H H 0.000 -3.895 6.906 -2.233
KZI C16 C CR16 0.000 -4.115 2.679 0.286
KZI H16 H H 0.000 -4.600 1.832 0.755
KZI C19 C CR6 0.000 -4.807 3.868 0.119
KZI O2 O O2 0.000 -6.094 3.971 0.542
KZI C21 C CH3 0.000 -6.746 5.226 0.338
KZI H21B H H 0.000 -6.770 5.448 -0.698
KZI H21A H H 0.000 -7.737 5.174 0.710
KZI H21 H H 0.000 -6.217 5.987 0.850
KZI N8 N NRD6 0.000 -2.756 -2.193 0.070
KZI C15 C CR16 0.000 -4.066 -2.191 0.172
KZI H15 H H 0.000 -4.605 -3.130 0.214
KZI C22 C CR6 0.000 -4.768 -0.982 0.225
KZI N4 N NRD6 0.000 -4.112 0.171 0.176
KZI N5 N NH1 0.000 -6.147 -0.989 0.332
KZI HN5 H H 0.000 -6.654 -0.116 0.371
KZI C20 C CH1 0.000 -6.872 -2.260 0.387
KZI H20 H H 0.000 -6.272 -2.999 0.937
KZI C24 C CH1 0.000 -8.209 -2.054 1.103
KZI H24 H H 0.000 -8.753 -3.008 1.145
KZI N42 N NH2 0.000 -7.966 -1.569 2.467
KZI HN4A H H 0.000 -7.019 -1.423 2.796
KZI HN42 H H 0.000 -8.743 -1.377 3.088
KZI C28 C CH2 0.000 -9.043 -1.025 0.336
KZI H28 H H 0.000 -8.503 -0.077 0.296
KZI H28A H H 0.000 -9.997 -0.877 0.847
KZI C26 C CH2 0.000 -9.297 -1.530 -1.085
KZI H26 H H 0.000 -9.893 -0.795 -1.630
KZI H26A H H 0.000 -9.838 -2.477 -1.042
KZI C25 C CH2 0.000 -7.960 -1.736 -1.800
KZI H25 H H 0.000 -7.420 -0.788 -1.843
KZI H25A H H 0.000 -8.142 -2.097 -2.814
KZI C11 C CH2 0.000 -7.125 -2.765 -1.034
KZI H11A H H 0.000 -6.171 -2.912 -1.545
KZI H11 H H 0.000 -7.665 -3.713 -0.993
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
KZI O1 n/a C14 START
KZI C14 O1 C17 .
KZI N6 C14 HN6 .
KZI HN6A N6 . .
KZI HN6 N6 . .
KZI C17 C14 N8 .
KZI C13 C17 N9 .
KZI N9 C13 C18 .
KZI HN9 N9 . .
KZI C18 N9 C16 .
KZI C12 C18 C23 .
KZI H12 C12 . .
KZI C23 C12 O3 .
KZI C10 C23 H10 .
KZI H10 C10 . .
KZI O3 C23 C27 .
KZI C27 O3 H27 .
KZI H27B C27 . .
KZI H27A C27 . .
KZI H27 C27 . .
KZI C16 C18 C19 .
KZI H16 C16 . .
KZI C19 C16 O2 .
KZI O2 C19 C21 .
KZI C21 O2 H21 .
KZI H21B C21 . .
KZI H21A C21 . .
KZI H21 C21 . .
KZI N8 C17 C15 .
KZI C15 N8 C22 .
KZI H15 C15 . .
KZI C22 C15 N5 .
KZI N4 C22 . .
KZI N5 C22 C20 .
KZI HN5 N5 . .
KZI C20 N5 C24 .
KZI H20 C20 . .
KZI C24 C20 C28 .
KZI H24 C24 . .
KZI N42 C24 HN42 .
KZI HN4A N42 . .
KZI HN42 N42 . .
KZI C28 C24 C26 .
KZI H28 C28 . .
KZI H28A C28 . .
KZI C26 C28 C25 .
KZI H26 C26 . .
KZI H26A C26 . .
KZI C25 C26 C11 .
KZI H25 C25 . .
KZI H25A C25 . .
KZI C11 C25 H11 .
KZI H11A C11 . .
KZI H11 C11 . END
KZI N4 C13 . ADD
KZI C10 C19 . ADD
KZI C11 C20 . 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
KZI C14 O1 double 1.220 0.020
KZI O2 C19 single 1.370 0.020
KZI C21 O2 single 1.426 0.020
KZI O3 C23 single 1.370 0.020
KZI C27 O3 single 1.426 0.020
KZI N4 C13 double 1.350 0.020
KZI N4 C22 single 1.350 0.020
KZI C20 N5 single 1.450 0.020
KZI N5 C22 single 1.350 0.020
KZI N6 C14 single 1.332 0.020
KZI C15 N8 single 1.337 0.020
KZI N8 C17 double 1.350 0.020
KZI N9 C13 single 1.350 0.020
KZI C18 N9 single 1.350 0.020
KZI C10 C19 double 1.390 0.020
KZI C10 C23 single 1.390 0.020
KZI C11 C20 single 1.524 0.020
KZI C11 C25 single 1.524 0.020
KZI C12 C18 single 1.390 0.020
KZI C23 C12 double 1.390 0.020
KZI C13 C17 single 1.487 0.020
KZI C17 C14 single 1.500 0.020
KZI C22 C15 double 1.390 0.020
KZI C16 C18 double 1.390 0.020
KZI C19 C16 single 1.390 0.020
KZI C24 C20 single 1.524 0.020
KZI C28 C24 single 1.524 0.020
KZI N42 C24 single 1.450 0.020
KZI C25 C26 single 1.524 0.020
KZI C26 C28 single 1.524 0.020
KZI HN5 N5 single 1.010 0.020
KZI HN6 N6 single 1.010 0.020
KZI HN6A N6 single 1.010 0.020
KZI HN9 N9 single 1.010 0.020
KZI H10 C10 single 1.083 0.020
KZI H11 C11 single 1.092 0.020
KZI H11A C11 single 1.092 0.020
KZI H12 C12 single 1.083 0.020
KZI H15 C15 single 1.083 0.020
KZI H16 C16 single 1.083 0.020
KZI H20 C20 single 1.099 0.020
KZI H21 C21 single 1.059 0.020
KZI H21A C21 single 1.059 0.020
KZI H21B C21 single 1.059 0.020
KZI H24 C24 single 1.099 0.020
KZI H25 C25 single 1.092 0.020
KZI H25A C25 single 1.092 0.020
KZI H26 C26 single 1.092 0.020
KZI H26A C26 single 1.092 0.020
KZI H27 C27 single 1.059 0.020
KZI H27A C27 single 1.059 0.020
KZI H27B C27 single 1.059 0.020
KZI H28 C28 single 1.092 0.020
KZI H28A C28 single 1.092 0.020
KZI HN42 N42 single 1.010 0.020
KZI HN4A N42 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
KZI O1 C14 N6 123.000 3.000
KZI O1 C14 C17 120.500 3.000
KZI N6 C14 C17 120.000 3.000
KZI C14 N6 HN6A 120.000 3.000
KZI C14 N6 HN6 120.000 3.000
KZI HN6A N6 HN6 120.000 3.000
KZI C14 C17 C13 120.000 3.000
KZI C14 C17 N8 120.000 3.000
KZI C13 C17 N8 120.000 3.000
KZI C17 C13 N9 120.000 3.000
KZI C17 C13 N4 120.000 3.000
KZI N9 C13 N4 120.000 3.000
KZI C13 N9 HN9 120.000 3.000
KZI C13 N9 C18 120.000 3.000
KZI HN9 N9 C18 120.000 3.000
KZI N9 C18 C12 120.000 3.000
KZI N9 C18 C16 120.000 3.000
KZI C12 C18 C16 120.000 3.000
KZI C18 C12 H12 120.000 3.000
KZI C18 C12 C23 120.000 3.000
KZI H12 C12 C23 120.000 3.000
KZI C12 C23 C10 120.000 3.000
KZI C12 C23 O3 120.000 3.000
KZI C10 C23 O3 120.000 3.000
KZI C23 C10 H10 120.000 3.000
KZI C23 C10 C19 120.000 3.000
KZI H10 C10 C19 120.000 3.000
KZI C23 O3 C27 120.000 3.000
KZI O3 C27 H27B 109.470 3.000
KZI O3 C27 H27A 109.470 3.000
KZI O3 C27 H27 109.470 3.000
KZI H27B C27 H27A 109.470 3.000
KZI H27B C27 H27 109.470 3.000
KZI H27A C27 H27 109.470 3.000
KZI C18 C16 H16 120.000 3.000
KZI C18 C16 C19 120.000 3.000
KZI H16 C16 C19 120.000 3.000
KZI C16 C19 O2 120.000 3.000
KZI C16 C19 C10 120.000 3.000
KZI O2 C19 C10 120.000 3.000
KZI C19 O2 C21 120.000 3.000
KZI O2 C21 H21B 109.470 3.000
KZI O2 C21 H21A 109.470 3.000
KZI O2 C21 H21 109.470 3.000
KZI H21B C21 H21A 109.470 3.000
KZI H21B C21 H21 109.470 3.000
KZI H21A C21 H21 109.470 3.000
KZI C17 N8 C15 120.000 3.000
KZI N8 C15 H15 120.000 3.000
KZI N8 C15 C22 120.000 3.000
KZI H15 C15 C22 120.000 3.000
KZI C15 C22 N4 120.000 3.000
KZI C15 C22 N5 120.000 3.000
KZI N4 C22 N5 120.000 3.000
KZI C22 N4 C13 120.000 3.000
KZI C22 N5 HN5 120.000 3.000
KZI C22 N5 C20 120.000 3.000
KZI HN5 N5 C20 118.500 3.000
KZI N5 C20 H20 108.550 3.000
KZI N5 C20 C24 110.000 3.000
KZI N5 C20 C11 110.000 3.000
KZI H20 C20 C24 108.340 3.000
KZI H20 C20 C11 108.340 3.000
KZI C24 C20 C11 111.000 3.000
KZI C20 C24 H24 108.340 3.000
KZI C20 C24 N42 109.470 3.000
KZI C20 C24 C28 111.000 3.000
KZI H24 C24 N42 109.470 3.000
KZI H24 C24 C28 108.340 3.000
KZI N42 C24 C28 109.470 3.000
KZI C24 N42 HN4A 120.000 3.000
KZI C24 N42 HN42 120.000 3.000
KZI HN4A N42 HN42 120.000 3.000
KZI C24 C28 H28 109.470 3.000
KZI C24 C28 H28A 109.470 3.000
KZI C24 C28 C26 111.000 3.000
KZI H28 C28 H28A 107.900 3.000
KZI H28 C28 C26 109.470 3.000
KZI H28A C28 C26 109.470 3.000
KZI C28 C26 H26 109.470 3.000
KZI C28 C26 H26A 109.470 3.000
KZI C28 C26 C25 111.000 3.000
KZI H26 C26 H26A 107.900 3.000
KZI H26 C26 C25 109.470 3.000
KZI H26A C26 C25 109.470 3.000
KZI C26 C25 H25 109.470 3.000
KZI C26 C25 H25A 109.470 3.000
KZI C26 C25 C11 111.000 3.000
KZI H25 C25 H25A 107.900 3.000
KZI H25 C25 C11 109.470 3.000
KZI H25A C25 C11 109.470 3.000
KZI C25 C11 H11A 109.470 3.000
KZI C25 C11 H11 109.470 3.000
KZI C25 C11 C20 111.000 3.000
KZI H11A C11 H11 107.900 3.000
KZI H11A C11 C20 109.470 3.000
KZI H11 C11 C20 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
KZI CONST_1 O1 C14 N6 HN6 0.000 0.000 0
KZI var_1 O1 C14 C17 N8 -172.292 20.000 1
KZI CONST_2 C14 C17 C13 N9 0.000 0.000 0
KZI var_2 C17 C13 N9 C18 169.434 20.000 1
KZI var_3 C13 N9 C18 C16 27.115 20.000 1
KZI CONST_3 N9 C18 C12 C23 180.000 0.000 0
KZI CONST_4 C18 C12 C23 O3 180.000 0.000 0
KZI CONST_5 C12 C23 C10 C19 0.000 0.000 0
KZI CONST_6 C23 C10 C19 C16 0.000 0.000 0
KZI var_4 C12 C23 O3 C27 179.950 20.000 1
KZI var_5 C23 O3 C27 H27 -59.980 20.000 1
KZI CONST_7 N9 C18 C16 C19 180.000 0.000 0
KZI CONST_8 C18 C16 C19 O2 180.000 0.000 0
KZI var_6 C16 C19 O2 C21 179.979 20.000 1
KZI var_7 C19 O2 C21 H21 -59.954 20.000 1
KZI CONST_9 C14 C17 N8 C15 180.000 0.000 0
KZI CONST_10 C17 N8 C15 C22 0.000 0.000 0
KZI CONST_11 N8 C15 C22 N5 180.000 0.000 0
KZI CONST_12 C15 C22 N4 C13 0.000 0.000 0
KZI CONST_13 C22 N4 C13 C17 0.000 0.000 0
KZI var_8 C15 C22 N5 C20 -0.042 20.000 1
KZI var_9 C22 N5 C20 C24 154.982 20.000 3
KZI var_10 N5 C20 C24 C28 60.000 20.000 3
KZI var_11 C20 C24 N42 HN42 179.959 20.000 1
KZI var_12 C20 C24 C28 C26 60.000 20.000 3
KZI var_13 C24 C28 C26 C25 -60.000 20.000 3
KZI var_14 C28 C26 C25 C11 60.000 20.000 3
KZI var_15 C26 C25 C11 C20 -60.000 20.000 3
KZI var_16 C25 C11 C20 N5 -60.000 20.000 3
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
KZI chir_01 C20 N5 C11 C24 positiv
KZI chir_02 C24 C20 C28 N42 positiv
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
KZI plan-1 N4 0.020
KZI plan-1 C13 0.020
KZI plan-1 C22 0.020
KZI plan-1 N8 0.020
KZI plan-1 C15 0.020
KZI plan-1 C17 0.020
KZI plan-1 N9 0.020
KZI plan-1 H15 0.020
KZI plan-1 C14 0.020
KZI plan-1 N5 0.020
KZI plan-1 HN9 0.020
KZI plan-1 HN5 0.020
KZI plan-2 N5 0.020
KZI plan-2 C20 0.020
KZI plan-2 C22 0.020
KZI plan-2 HN5 0.020
KZI plan-3 N6 0.020
KZI plan-3 C14 0.020
KZI plan-3 HN6 0.020
KZI plan-3 HN6A 0.020
KZI plan-4 N9 0.020
KZI plan-4 C13 0.020
KZI plan-4 C18 0.020
KZI plan-4 HN9 0.020
KZI plan-5 C10 0.020
KZI plan-5 C19 0.020
KZI plan-5 C23 0.020
KZI plan-5 H10 0.020
KZI plan-5 C12 0.020
KZI plan-5 C16 0.020
KZI plan-5 C18 0.020
KZI plan-5 H12 0.020
KZI plan-5 H16 0.020
KZI plan-5 N9 0.020
KZI plan-5 O2 0.020
KZI plan-5 O3 0.020
KZI plan-5 HN9 0.020
KZI plan-6 C14 0.020
KZI plan-6 O1 0.020
KZI plan-6 N6 0.020
KZI plan-6 C17 0.020
KZI plan-6 HN6A 0.020
KZI plan-6 HN6 0.020
KZI plan-7 N42 0.020
KZI plan-7 C24 0.020
KZI plan-7 HN42 0.020
KZI plan-7 HN4A 0.020
# ------------------------------------------------------
|
