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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
KZM KZM '5-{[(1R,2S)-2-aminocyclohexyl]amino}' non-polymer 68 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KZM
#
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
KZM O1 O O 0.000 0.000 0.000 0.000
KZM C13 C C 0.000 -0.982 -0.678 0.238
KZM N6 N NH2 0.000 -0.843 -1.984 0.541
KZM HN6A H H 0.000 -1.657 -2.553 0.740
KZM HN6 H H 0.000 0.078 -2.406 0.572
KZM C16 C CR6 0.000 -2.316 -0.075 0.195
KZM C12 C CR6 0.000 -2.502 1.253 -0.224
KZM N8 N NH1 0.000 -1.420 2.017 -0.606
KZM HN8 H H 0.000 -0.657 2.169 0.038
KZM C17 C CR6 0.000 -1.378 2.580 -1.884
KZM C11 C CR16 0.000 -0.249 3.271 -2.302
KZM H11 H H 0.000 0.599 3.375 -1.637
KZM C22 C CR6 0.000 -0.208 3.829 -3.570
KZM C9 C CR16 0.000 -1.295 3.699 -4.421
KZM H9 H H 0.000 -1.263 4.137 -5.411
KZM O3 O O2 0.000 0.897 4.506 -3.979
KZM C26 C CH3 0.000 0.871 5.056 -5.298
KZM H26B H H 0.000 0.070 5.745 -5.378
KZM H26A H H 0.000 1.785 5.554 -5.492
KZM H26 H H 0.000 0.737 4.277 -6.003
KZM C15 C CR16 0.000 -2.466 2.450 -2.736
KZM H15 H H 0.000 -3.348 1.912 -2.411
KZM C18 C CR6 0.000 -2.424 3.008 -4.004
KZM O2 O O2 0.000 -3.489 2.881 -4.839
KZM C20 C CH3 0.000 -3.376 3.482 -6.131
KZM H20B H H 0.000 -3.222 4.525 -6.024
KZM H20A H H 0.000 -2.557 3.056 -6.649
KZM H20 H H 0.000 -4.267 3.312 -6.679
KZM C7 C CR56 0.000 -3.506 -0.835 0.589
KZM N29 N NRD5 0.000 -3.708 -2.063 1.021
KZM C31 C CR5 0.000 -5.016 -2.252 1.238
KZM C32 C CR6 0.000 -5.631 -3.509 1.729
KZM C34 C CR16 0.000 -7.009 -3.583 1.923
KZM H34 H H 0.000 -7.634 -2.723 1.715
KZM C36 C CR6 0.000 -7.577 -4.760 2.381
KZM O66 O OH1 0.000 -8.921 -4.836 2.572
KZM HO66 H H 0.000 -9.345 -5.138 1.757
KZM C37 C CR16 0.000 -6.775 -5.862 2.647
KZM H37 H H 0.000 -7.222 -6.783 3.000
KZM C35 C CR16 0.000 -5.408 -5.786 2.460
KZM H35 H H 0.000 -4.786 -6.647 2.673
KZM C33 C CR16 0.000 -4.833 -4.618 2.004
KZM H33 H H 0.000 -3.761 -4.562 1.859
KZM N30 N NRD5 0.000 -5.671 -1.145 0.947
KZM N14 N NR56 0.000 -4.722 -0.206 0.523
KZM C21 C CR6 0.000 -4.796 1.088 0.102
KZM N4 N NRD6 0.000 -3.731 1.772 -0.251
KZM N5 N NH1 0.000 -6.022 1.696 0.045
KZM HN5 H H 0.000 -6.852 1.187 0.313
KZM C19 C CH1 0.000 -6.129 3.086 -0.403
KZM H19 H H 0.000 -5.381 3.277 -1.186
KZM C23 C CH1 0.000 -7.530 3.333 -0.966
KZM H23 H H 0.000 -7.611 4.376 -1.304
KZM N28 N NH2 0.000 -7.768 2.432 -2.102
KZM HN2A H H 0.000 -7.051 1.778 -2.395
KZM HN28 H H 0.000 -8.650 2.458 -2.600
KZM C27 C CH2 0.000 -8.571 3.067 0.122
KZM H27 H H 0.000 -8.492 2.031 0.456
KZM H27A H H 0.000 -9.571 3.243 -0.281
KZM C25 C CH2 0.000 -8.324 4.006 1.306
KZM H25 H H 0.000 -9.068 3.816 2.082
KZM H25A H H 0.000 -8.406 5.043 0.971
KZM C24 C CH2 0.000 -6.923 3.759 1.868
KZM H24 H H 0.000 -6.844 2.723 2.203
KZM H24A H H 0.000 -6.747 4.428 2.713
KZM C10 C CH2 0.000 -5.882 4.025 0.779
KZM H10A H H 0.000 -4.882 3.850 1.181
KZM H10 H H 0.000 -5.962 5.062 0.445
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
KZM O1 n/a C13 START
KZM C13 O1 C16 .
KZM N6 C13 HN6 .
KZM HN6A N6 . .
KZM HN6 N6 . .
KZM C16 C13 C7 .
KZM C12 C16 N8 .
KZM N8 C12 C17 .
KZM HN8 N8 . .
KZM C17 N8 C15 .
KZM C11 C17 C22 .
KZM H11 C11 . .
KZM C22 C11 O3 .
KZM C9 C22 H9 .
KZM H9 C9 . .
KZM O3 C22 C26 .
KZM C26 O3 H26 .
KZM H26B C26 . .
KZM H26A C26 . .
KZM H26 C26 . .
KZM C15 C17 C18 .
KZM H15 C15 . .
KZM C18 C15 O2 .
KZM O2 C18 C20 .
KZM C20 O2 H20 .
KZM H20B C20 . .
KZM H20A C20 . .
KZM H20 C20 . .
KZM C7 C16 N29 .
KZM N29 C7 C31 .
KZM C31 N29 N30 .
KZM C32 C31 C34 .
KZM C34 C32 C36 .
KZM H34 C34 . .
KZM C36 C34 C37 .
KZM O66 C36 HO66 .
KZM HO66 O66 . .
KZM C37 C36 C35 .
KZM H37 C37 . .
KZM C35 C37 C33 .
KZM H35 C35 . .
KZM C33 C35 H33 .
KZM H33 C33 . .
KZM N30 C31 N14 .
KZM N14 N30 C21 .
KZM C21 N14 N5 .
KZM N4 C21 . .
KZM N5 C21 C19 .
KZM HN5 N5 . .
KZM C19 N5 C23 .
KZM H19 C19 . .
KZM C23 C19 C27 .
KZM H23 C23 . .
KZM N28 C23 HN28 .
KZM HN2A N28 . .
KZM HN28 N28 . .
KZM C27 C23 C25 .
KZM H27 C27 . .
KZM H27A C27 . .
KZM C25 C27 C24 .
KZM H25 C25 . .
KZM H25A C25 . .
KZM C24 C25 C10 .
KZM H24 C24 . .
KZM H24A C24 . .
KZM C10 C24 H10 .
KZM H10A C10 . .
KZM H10 C10 . END
KZM N4 C12 . ADD
KZM C7 N14 . ADD
KZM C9 C18 . ADD
KZM C10 C19 . ADD
KZM C32 C33 . 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
KZM C13 O1 double 1.220 0.020
KZM O2 C18 single 1.370 0.020
KZM C20 O2 single 1.426 0.020
KZM O3 C22 single 1.370 0.020
KZM C26 O3 single 1.426 0.020
KZM N4 C12 single 1.350 0.020
KZM N4 C21 double 1.350 0.020
KZM C19 N5 single 1.450 0.020
KZM N5 C21 single 1.350 0.020
KZM N6 C13 single 1.332 0.020
KZM C7 N14 single 1.337 0.020
KZM C7 C16 single 1.490 0.020
KZM N29 C7 double 1.350 0.020
KZM N8 C12 single 1.350 0.020
KZM C17 N8 single 1.350 0.020
KZM C9 C18 double 1.390 0.020
KZM C9 C22 single 1.390 0.020
KZM C10 C19 single 1.524 0.020
KZM C10 C24 single 1.524 0.020
KZM C11 C17 single 1.390 0.020
KZM C22 C11 double 1.390 0.020
KZM C12 C16 double 1.487 0.020
KZM C16 C13 single 1.500 0.020
KZM C21 N14 single 1.337 0.020
KZM N14 N30 single 1.402 0.020
KZM C15 C17 double 1.390 0.020
KZM C18 C15 single 1.390 0.020
KZM C23 C19 single 1.524 0.020
KZM C27 C23 single 1.524 0.020
KZM N28 C23 single 1.450 0.020
KZM C24 C25 single 1.524 0.020
KZM C25 C27 single 1.524 0.020
KZM C31 N29 single 1.350 0.020
KZM N30 C31 double 1.350 0.020
KZM C32 C31 single 1.490 0.020
KZM C32 C33 double 1.390 0.020
KZM C34 C32 single 1.390 0.020
KZM C33 C35 single 1.390 0.020
KZM C36 C34 double 1.390 0.020
KZM C35 C37 double 1.390 0.020
KZM C37 C36 single 1.390 0.020
KZM O66 C36 single 1.362 0.020
KZM HN6 N6 single 1.010 0.020
KZM HN6A N6 single 1.010 0.020
KZM HN8 N8 single 1.010 0.020
KZM H9 C9 single 1.083 0.020
KZM H10 C10 single 1.092 0.020
KZM H10A C10 single 1.092 0.020
KZM H11 C11 single 1.083 0.020
KZM H15 C15 single 1.083 0.020
KZM H19 C19 single 1.099 0.020
KZM H20 C20 single 1.059 0.020
KZM H20A C20 single 1.059 0.020
KZM H20B C20 single 1.059 0.020
KZM H23 C23 single 1.099 0.020
KZM H24 C24 single 1.092 0.020
KZM H24A C24 single 1.092 0.020
KZM H25 C25 single 1.092 0.020
KZM H25A C25 single 1.092 0.020
KZM H26 C26 single 1.059 0.020
KZM H26A C26 single 1.059 0.020
KZM H26B C26 single 1.059 0.020
KZM H27 C27 single 1.092 0.020
KZM H27A C27 single 1.092 0.020
KZM HN28 N28 single 1.010 0.020
KZM HN2A N28 single 1.010 0.020
KZM H33 C33 single 1.083 0.020
KZM H34 C34 single 1.083 0.020
KZM H35 C35 single 1.083 0.020
KZM H37 C37 single 1.083 0.020
KZM HO66 O66 single 0.967 0.020
KZM HN5 N5 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
KZM O1 C13 N6 123.000 3.000
KZM O1 C13 C16 120.500 3.000
KZM N6 C13 C16 120.000 3.000
KZM C13 N6 HN6A 120.000 3.000
KZM C13 N6 HN6 120.000 3.000
KZM HN6A N6 HN6 120.000 3.000
KZM C13 C16 C12 120.000 3.000
KZM C13 C16 C7 120.000 3.000
KZM C12 C16 C7 120.000 3.000
KZM C16 C12 N8 120.000 3.000
KZM C16 C12 N4 120.000 3.000
KZM N8 C12 N4 120.000 3.000
KZM C12 N8 HN8 120.000 3.000
KZM C12 N8 C17 120.000 3.000
KZM HN8 N8 C17 120.000 3.000
KZM N8 C17 C11 120.000 3.000
KZM N8 C17 C15 120.000 3.000
KZM C11 C17 C15 120.000 3.000
KZM C17 C11 H11 120.000 3.000
KZM C17 C11 C22 120.000 3.000
KZM H11 C11 C22 120.000 3.000
KZM C11 C22 C9 120.000 3.000
KZM C11 C22 O3 120.000 3.000
KZM C9 C22 O3 120.000 3.000
KZM C22 C9 H9 120.000 3.000
KZM C22 C9 C18 120.000 3.000
KZM H9 C9 C18 120.000 3.000
KZM C22 O3 C26 120.000 3.000
KZM O3 C26 H26B 109.470 3.000
KZM O3 C26 H26A 109.470 3.000
KZM O3 C26 H26 109.470 3.000
KZM H26B C26 H26A 109.470 3.000
KZM H26B C26 H26 109.470 3.000
KZM H26A C26 H26 109.470 3.000
KZM C17 C15 H15 120.000 3.000
KZM C17 C15 C18 120.000 3.000
KZM H15 C15 C18 120.000 3.000
KZM C15 C18 O2 120.000 3.000
KZM C15 C18 C9 120.000 3.000
KZM O2 C18 C9 120.000 3.000
KZM C18 O2 C20 120.000 3.000
KZM O2 C20 H20B 109.470 3.000
KZM O2 C20 H20A 109.470 3.000
KZM O2 C20 H20 109.470 3.000
KZM H20B C20 H20A 109.470 3.000
KZM H20B C20 H20 109.470 3.000
KZM H20A C20 H20 109.470 3.000
KZM C16 C7 N29 132.000 3.000
KZM C16 C7 N14 120.000 3.000
KZM N29 C7 N14 108.000 3.000
KZM C7 N29 C31 108.000 3.000
KZM N29 C31 C32 126.000 3.000
KZM N29 C31 N30 108.000 3.000
KZM C32 C31 N30 126.000 3.000
KZM C31 C32 C34 120.000 3.000
KZM C31 C32 C33 120.000 3.000
KZM C34 C32 C33 120.000 3.000
KZM C32 C34 H34 120.000 3.000
KZM C32 C34 C36 120.000 3.000
KZM H34 C34 C36 120.000 3.000
KZM C34 C36 O66 120.000 3.000
KZM C34 C36 C37 120.000 3.000
KZM O66 C36 C37 120.000 3.000
KZM C36 O66 HO66 109.470 3.000
KZM C36 C37 H37 120.000 3.000
KZM C36 C37 C35 120.000 3.000
KZM H37 C37 C35 120.000 3.000
KZM C37 C35 H35 120.000 3.000
KZM C37 C35 C33 120.000 3.000
KZM H35 C35 C33 120.000 3.000
KZM C35 C33 H33 120.000 3.000
KZM C35 C33 C32 120.000 3.000
KZM H33 C33 C32 120.000 3.000
KZM C31 N30 N14 108.000 3.000
KZM N30 N14 C21 120.000 3.000
KZM N30 N14 C7 120.000 3.000
KZM C21 N14 C7 120.000 3.000
KZM N14 C21 N4 120.000 3.000
KZM N14 C21 N5 120.000 3.000
KZM N4 C21 N5 120.000 3.000
KZM C21 N4 C12 120.000 3.000
KZM C21 N5 HN5 120.000 3.000
KZM C21 N5 C19 120.000 3.000
KZM HN5 N5 C19 118.500 3.000
KZM N5 C19 H19 108.550 3.000
KZM N5 C19 C23 110.000 3.000
KZM N5 C19 C10 110.000 3.000
KZM H19 C19 C23 108.340 3.000
KZM H19 C19 C10 108.340 3.000
KZM C23 C19 C10 111.000 3.000
KZM C19 C23 H23 108.340 3.000
KZM C19 C23 N28 109.470 3.000
KZM C19 C23 C27 111.000 3.000
KZM H23 C23 N28 109.470 3.000
KZM H23 C23 C27 108.340 3.000
KZM N28 C23 C27 109.470 3.000
KZM C23 N28 HN2A 120.000 3.000
KZM C23 N28 HN28 120.000 3.000
KZM HN2A N28 HN28 120.000 3.000
KZM C23 C27 H27 109.470 3.000
KZM C23 C27 H27A 109.470 3.000
KZM C23 C27 C25 111.000 3.000
KZM H27 C27 H27A 107.900 3.000
KZM H27 C27 C25 109.470 3.000
KZM H27A C27 C25 109.470 3.000
KZM C27 C25 H25 109.470 3.000
KZM C27 C25 H25A 109.470 3.000
KZM C27 C25 C24 111.000 3.000
KZM H25 C25 H25A 107.900 3.000
KZM H25 C25 C24 109.470 3.000
KZM H25A C25 C24 109.470 3.000
KZM C25 C24 H24 109.470 3.000
KZM C25 C24 H24A 109.470 3.000
KZM C25 C24 C10 111.000 3.000
KZM H24 C24 H24A 107.900 3.000
KZM H24 C24 C10 109.470 3.000
KZM H24A C24 C10 109.470 3.000
KZM C24 C10 H10A 109.470 3.000
KZM C24 C10 H10 109.470 3.000
KZM C24 C10 C19 111.000 3.000
KZM H10A C10 H10 107.900 3.000
KZM H10A C10 C19 109.470 3.000
KZM H10 C10 C19 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
KZM CONST_1 O1 C13 N6 HN6 0.000 0.000 0
KZM var_1 O1 C13 C16 C7 -174.676 20.000 1
KZM CONST_2 C13 C16 C12 N8 0.000 0.000 0
KZM var_2 C16 C12 N8 C17 122.231 20.000 1
KZM var_3 C12 N8 C17 C15 4.469 20.000 1
KZM CONST_3 N8 C17 C11 C22 180.000 0.000 0
KZM CONST_4 C17 C11 C22 O3 180.000 0.000 0
KZM CONST_5 C11 C22 C9 C18 0.000 0.000 0
KZM CONST_6 C22 C9 C18 C15 0.000 0.000 0
KZM var_4 C11 C22 O3 C26 -179.968 20.000 1
KZM var_5 C22 O3 C26 H26 -59.963 20.000 1
KZM CONST_7 N8 C17 C15 C18 180.000 0.000 0
KZM CONST_8 C17 C15 C18 O2 180.000 0.000 0
KZM var_6 C15 C18 O2 C20 179.967 20.000 1
KZM var_7 C18 O2 C20 H20 179.996 20.000 1
KZM CONST_9 C13 C16 C7 N29 0.000 0.000 0
KZM CONST_10 C16 C7 N14 N30 180.000 0.000 0
KZM CONST_11 C16 C7 N29 C31 180.000 0.000 0
KZM CONST_12 C7 N29 C31 N30 0.000 0.000 0
KZM var_8 N29 C31 C32 C34 179.684 20.000 1
KZM CONST_13 C31 C32 C33 C35 180.000 0.000 0
KZM CONST_14 C31 C32 C34 C36 180.000 0.000 0
KZM CONST_15 C32 C34 C36 C37 0.000 0.000 0
KZM var_9 C34 C36 O66 HO66 89.994 20.000 1
KZM CONST_16 C34 C36 C37 C35 0.000 0.000 0
KZM CONST_17 C36 C37 C35 C33 0.000 0.000 0
KZM CONST_18 C37 C35 C33 C32 0.000 0.000 0
KZM CONST_19 N29 C31 N30 N14 0.000 0.000 0
KZM CONST_20 C31 N30 N14 C21 180.000 0.000 0
KZM CONST_21 N30 N14 C21 N5 0.000 0.000 0
KZM CONST_22 N14 C21 N4 C12 0.000 0.000 0
KZM CONST_23 C21 N4 C12 C16 0.000 0.000 0
KZM var_10 N14 C21 N5 C19 -179.997 20.000 1
KZM var_11 C21 N5 C19 C23 154.970 20.000 3
KZM var_12 N5 C19 C23 C27 60.000 20.000 3
KZM var_13 C19 C23 N28 HN28 -179.986 20.000 1
KZM var_14 C19 C23 C27 C25 60.000 20.000 3
KZM var_15 C23 C27 C25 C24 -60.000 20.000 3
KZM var_16 C27 C25 C24 C10 60.000 20.000 3
KZM var_17 C25 C24 C10 C19 -60.000 20.000 3
KZM var_18 C24 C10 C19 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
KZM chir_01 C19 N5 C10 C23 positiv
KZM chir_02 C23 C19 C27 N28 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
KZM plan-1 N4 0.020
KZM plan-1 C12 0.020
KZM plan-1 C21 0.020
KZM plan-1 C16 0.020
KZM plan-1 N8 0.020
KZM plan-1 C7 0.020
KZM plan-1 C13 0.020
KZM plan-1 N5 0.020
KZM plan-1 N14 0.020
KZM plan-1 N29 0.020
KZM plan-1 N30 0.020
KZM plan-1 C31 0.020
KZM plan-1 C32 0.020
KZM plan-1 HN8 0.020
KZM plan-1 HN5 0.020
KZM plan-2 N5 0.020
KZM plan-2 C19 0.020
KZM plan-2 C21 0.020
KZM plan-2 HN5 0.020
KZM plan-3 N6 0.020
KZM plan-3 C13 0.020
KZM plan-3 HN6 0.020
KZM plan-3 HN6A 0.020
KZM plan-4 N8 0.020
KZM plan-4 C12 0.020
KZM plan-4 C17 0.020
KZM plan-4 HN8 0.020
KZM plan-5 C9 0.020
KZM plan-5 C18 0.020
KZM plan-5 C22 0.020
KZM plan-5 H9 0.020
KZM plan-5 C11 0.020
KZM plan-5 C15 0.020
KZM plan-5 C17 0.020
KZM plan-5 H11 0.020
KZM plan-5 H15 0.020
KZM plan-5 N8 0.020
KZM plan-5 O2 0.020
KZM plan-5 O3 0.020
KZM plan-5 HN8 0.020
KZM plan-6 C13 0.020
KZM plan-6 O1 0.020
KZM plan-6 N6 0.020
KZM plan-6 C16 0.020
KZM plan-6 HN6A 0.020
KZM plan-6 HN6 0.020
KZM plan-7 N28 0.020
KZM plan-7 C23 0.020
KZM plan-7 HN28 0.020
KZM plan-7 HN2A 0.020
KZM plan-8 C32 0.020
KZM plan-8 C31 0.020
KZM plan-8 C33 0.020
KZM plan-8 C34 0.020
KZM plan-8 C35 0.020
KZM plan-8 C36 0.020
KZM plan-8 C37 0.020
KZM plan-8 H33 0.020
KZM plan-8 H34 0.020
KZM plan-8 H35 0.020
KZM plan-8 O66 0.020
KZM plan-8 H37 0.020
# ------------------------------------------------------
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