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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
K57 K57 '(4R)-N-tert-butyl-3-{(2S,3S)-2-hydro' non-polymer 74 37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_K57
#
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
K57 O32 O O 0.000 0.000 0.000 0.000
K57 C29 C C 0.000 0.671 -1.004 0.109
K57 N30 N NH1 0.000 2.005 -0.908 0.272
K57 H10 H H 0.000 2.565 -1.744 0.364
K57 C31 C CT 0.000 2.645 0.410 0.317
K57 C71 C CH3 0.000 2.378 1.152 -0.994
K57 H6 H H 0.000 2.840 2.104 -0.963
K57 H5 H H 0.000 2.775 0.594 -1.803
K57 H4 H H 0.000 1.334 1.271 -1.128
K57 C67 C CH3 0.000 4.153 0.238 0.508
K57 H3 H H 0.000 4.617 1.190 0.541
K57 H2 H H 0.000 4.339 -0.276 1.416
K57 H1 H H 0.000 4.551 -0.319 -0.300
K57 C35 C CH3 0.000 2.071 1.215 1.484
K57 H9 H H 0.000 2.532 2.168 1.518
K57 H8 H H 0.000 1.026 1.334 1.353
K57 H7 H H 0.000 2.255 0.702 2.393
K57 C15 C CH1 0.000 0.013 -2.358 0.062
K57 H11 H H 0.000 0.447 -2.988 0.851
K57 C16 C CT 0.000 0.310 -3.008 -1.308
K57 C27 C CH3 0.000 0.500 -4.520 -1.171
K57 H15 H H 0.000 0.701 -4.940 -2.122
K57 H14 H H 0.000 1.313 -4.717 -0.520
K57 H13 H H 0.000 -0.381 -4.954 -0.774
K57 C28 C CH3 0.000 1.528 -2.361 -1.971
K57 H18 H H 0.000 1.709 -2.823 -2.907
K57 H17 H H 0.000 1.345 -1.328 -2.118
K57 H16 H H 0.000 2.377 -2.483 -1.348
K57 S17 S S2 0.000 -1.233 -2.618 -2.235
K57 C18 C CH2 0.000 -2.303 -2.704 -0.736
K57 H19 H H 0.000 -2.614 -3.723 -0.496
K57 H20 H H 0.000 -3.184 -2.063 -0.807
K57 N14 N N 0.000 -1.409 -2.198 0.324
K57 C13 C C 0.000 -1.877 -1.633 1.455
K57 O26 O O 0.000 -1.103 -1.167 2.265
K57 C12 C CH1 0.000 -3.360 -1.580 1.713
K57 H22 H H 0.000 -3.817 -2.537 1.424
K57 O25 O OH1 0.000 -3.594 -1.340 3.103
K57 H21 H H 0.000 -3.192 -0.498 3.356
K57 C10 C CH1 0.000 -3.981 -0.450 0.890
K57 H23 H H 0.000 -3.708 -0.574 -0.168
K57 C11 C CH2 0.000 -3.459 0.897 1.395
K57 H24 H H 0.000 -2.367 0.892 1.378
K57 H25 H H 0.000 -3.804 1.059 2.418
K57 C19 C CR6 0.000 -3.972 2.001 0.508
K57 C20 C CR16 0.000 -5.174 2.619 0.799
K57 H30 H H 0.000 -5.745 2.310 1.665
K57 C21 C CR16 0.000 -5.646 3.632 -0.014
K57 H29 H H 0.000 -6.588 4.116 0.214
K57 C24 C CR16 0.000 -3.240 2.399 -0.594
K57 H26 H H 0.000 -2.295 1.920 -0.818
K57 C23 C CR16 0.000 -3.714 3.409 -1.411
K57 H27 H H 0.000 -3.143 3.716 -2.279
K57 C22 C CR16 0.000 -4.915 4.027 -1.120
K57 H28 H H 0.000 -5.284 4.821 -1.757
K57 N9 N NH1 0.000 -5.439 -0.489 1.025
K57 H31 H H 0.000 -5.859 -0.906 1.844
K57 C8 C C 0.000 -6.220 0.031 0.058
K57 O34 O O 0.000 -5.715 0.534 -0.926
K57 C4 C CR6 0.000 -7.692 -0.010 0.196
K57 C3 C CR16 0.000 -8.279 -0.726 1.240
K57 H38 H H 0.000 -7.656 -1.254 1.952
K57 C2 C CR16 0.000 -9.652 -0.762 1.365
K57 H37 H H 0.000 -10.105 -1.319 2.176
K57 C5 C CR6 0.000 -8.500 0.668 -0.718
K57 C7 C CH3 0.000 -7.874 1.445 -1.849
K57 H34 H H 0.000 -8.549 2.189 -2.183
K57 H33 H H 0.000 -6.982 1.905 -1.510
K57 H32 H H 0.000 -7.650 0.787 -2.648
K57 C6 C CR6 0.000 -9.877 0.625 -0.583
K57 O33 O OH1 0.000 -10.667 1.285 -1.471
K57 H35 H H 0.000 -10.826 2.184 -1.154
K57 C1 C CR16 0.000 -10.451 -0.090 0.459
K57 H36 H H 0.000 -11.529 -0.123 0.563
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
K57 O32 n/a C29 START
K57 C29 O32 C15 .
K57 N30 C29 C31 .
K57 H10 N30 . .
K57 C31 N30 C35 .
K57 C71 C31 H4 .
K57 H6 C71 . .
K57 H5 C71 . .
K57 H4 C71 . .
K57 C67 C31 H1 .
K57 H3 C67 . .
K57 H2 C67 . .
K57 H1 C67 . .
K57 C35 C31 H7 .
K57 H9 C35 . .
K57 H8 C35 . .
K57 H7 C35 . .
K57 C15 C29 C16 .
K57 H11 C15 . .
K57 C16 C15 S17 .
K57 C27 C16 H13 .
K57 H15 C27 . .
K57 H14 C27 . .
K57 H13 C27 . .
K57 C28 C16 H16 .
K57 H18 C28 . .
K57 H17 C28 . .
K57 H16 C28 . .
K57 S17 C16 C18 .
K57 C18 S17 N14 .
K57 H19 C18 . .
K57 H20 C18 . .
K57 N14 C18 C13 .
K57 C13 N14 C12 .
K57 O26 C13 . .
K57 C12 C13 C10 .
K57 H22 C12 . .
K57 O25 C12 H21 .
K57 H21 O25 . .
K57 C10 C12 N9 .
K57 H23 C10 . .
K57 C11 C10 C19 .
K57 H24 C11 . .
K57 H25 C11 . .
K57 C19 C11 C24 .
K57 C20 C19 C21 .
K57 H30 C20 . .
K57 C21 C20 H29 .
K57 H29 C21 . .
K57 C24 C19 C23 .
K57 H26 C24 . .
K57 C23 C24 C22 .
K57 H27 C23 . .
K57 C22 C23 H28 .
K57 H28 C22 . .
K57 N9 C10 C8 .
K57 H31 N9 . .
K57 C8 N9 C4 .
K57 O34 C8 . .
K57 C4 C8 C5 .
K57 C3 C4 C2 .
K57 H38 C3 . .
K57 C2 C3 H37 .
K57 H37 C2 . .
K57 C5 C4 C6 .
K57 C7 C5 H32 .
K57 H34 C7 . .
K57 H33 C7 . .
K57 H32 C7 . .
K57 C6 C5 C1 .
K57 O33 C6 H35 .
K57 H35 O33 . .
K57 C1 C6 H36 .
K57 H36 C1 . END
K57 C1 C2 . ADD
K57 C22 C21 . ADD
K57 N14 C15 . 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
K57 C1 C2 double 1.390 0.020
K57 C1 C6 single 1.390 0.020
K57 H36 C1 single 1.083 0.020
K57 C2 C3 single 1.390 0.020
K57 H37 C2 single 1.083 0.020
K57 C3 C4 double 1.390 0.020
K57 H38 C3 single 1.083 0.020
K57 C5 C4 single 1.487 0.020
K57 C4 C8 single 1.500 0.020
K57 C6 C5 double 1.487 0.020
K57 C7 C5 single 1.506 0.020
K57 O33 C6 single 1.362 0.020
K57 H32 C7 single 1.059 0.020
K57 H33 C7 single 1.059 0.020
K57 H34 C7 single 1.059 0.020
K57 C8 N9 single 1.330 0.020
K57 O34 C8 double 1.220 0.020
K57 N9 C10 single 1.450 0.020
K57 H31 N9 single 1.010 0.020
K57 C11 C10 single 1.524 0.020
K57 C10 C12 single 1.524 0.020
K57 H23 C10 single 1.099 0.020
K57 C19 C11 single 1.511 0.020
K57 H24 C11 single 1.092 0.020
K57 H25 C11 single 1.092 0.020
K57 C12 C13 single 1.500 0.020
K57 O25 C12 single 1.432 0.020
K57 H22 C12 single 1.099 0.020
K57 C13 N14 single 1.330 0.020
K57 O26 C13 double 1.220 0.020
K57 N14 C15 single 1.455 0.020
K57 N14 C18 single 1.455 0.020
K57 C16 C15 single 1.524 0.020
K57 C15 C29 single 1.500 0.020
K57 H11 C15 single 1.099 0.020
K57 S17 C16 single 1.762 0.020
K57 C27 C16 single 1.524 0.020
K57 C28 C16 single 1.524 0.020
K57 C18 S17 single 1.762 0.020
K57 H19 C18 single 1.092 0.020
K57 H20 C18 single 1.092 0.020
K57 C20 C19 double 1.390 0.020
K57 C24 C19 single 1.390 0.020
K57 C21 C20 single 1.390 0.020
K57 H30 C20 single 1.083 0.020
K57 C22 C21 double 1.390 0.020
K57 H29 C21 single 1.083 0.020
K57 C22 C23 single 1.390 0.020
K57 H28 C22 single 1.083 0.020
K57 C23 C24 double 1.390 0.020
K57 H27 C23 single 1.083 0.020
K57 H26 C24 single 1.083 0.020
K57 H21 O25 single 0.967 0.020
K57 H13 C27 single 1.059 0.020
K57 H14 C27 single 1.059 0.020
K57 H15 C27 single 1.059 0.020
K57 H16 C28 single 1.059 0.020
K57 H17 C28 single 1.059 0.020
K57 H18 C28 single 1.059 0.020
K57 N30 C29 single 1.330 0.020
K57 C29 O32 double 1.220 0.020
K57 C31 N30 single 1.450 0.020
K57 H10 N30 single 1.010 0.020
K57 C35 C31 single 1.524 0.020
K57 C67 C31 single 1.524 0.020
K57 C71 C31 single 1.524 0.020
K57 H35 O33 single 0.967 0.020
K57 H7 C35 single 1.059 0.020
K57 H8 C35 single 1.059 0.020
K57 H9 C35 single 1.059 0.020
K57 H1 C67 single 1.059 0.020
K57 H2 C67 single 1.059 0.020
K57 H3 C67 single 1.059 0.020
K57 H4 C71 single 1.059 0.020
K57 H5 C71 single 1.059 0.020
K57 H6 C71 single 1.059 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
K57 O32 C29 N30 123.000 3.000
K57 O32 C29 C15 120.500 3.000
K57 N30 C29 C15 116.500 3.000
K57 C29 N30 H10 120.000 3.000
K57 C29 N30 C31 121.500 3.000
K57 H10 N30 C31 118.500 3.000
K57 N30 C31 C71 110.000 3.000
K57 N30 C31 C67 110.000 3.000
K57 N30 C31 C35 110.000 3.000
K57 C71 C31 C67 111.000 3.000
K57 C71 C31 C35 111.000 3.000
K57 C67 C31 C35 111.000 3.000
K57 C31 C71 H6 109.470 3.000
K57 C31 C71 H5 109.470 3.000
K57 C31 C71 H4 109.470 3.000
K57 H6 C71 H5 109.470 3.000
K57 H6 C71 H4 109.470 3.000
K57 H5 C71 H4 109.470 3.000
K57 C31 C67 H3 109.470 3.000
K57 C31 C67 H2 109.470 3.000
K57 C31 C67 H1 109.470 3.000
K57 H3 C67 H2 109.470 3.000
K57 H3 C67 H1 109.470 3.000
K57 H2 C67 H1 109.470 3.000
K57 C31 C35 H9 109.470 3.000
K57 C31 C35 H8 109.470 3.000
K57 C31 C35 H7 109.470 3.000
K57 H9 C35 H8 109.470 3.000
K57 H9 C35 H7 109.470 3.000
K57 H8 C35 H7 109.470 3.000
K57 C29 C15 H11 108.810 3.000
K57 C29 C15 C16 109.470 3.000
K57 C29 C15 N14 111.600 3.000
K57 H11 C15 C16 108.340 3.000
K57 H11 C15 N14 109.470 3.000
K57 C16 C15 N14 109.500 3.000
K57 C15 C16 C27 111.000 3.000
K57 C15 C16 C28 111.000 3.000
K57 C15 C16 S17 109.500 3.000
K57 C27 C16 C28 111.000 3.000
K57 C27 C16 S17 109.500 3.000
K57 C28 C16 S17 109.500 3.000
K57 C16 C27 H15 109.470 3.000
K57 C16 C27 H14 109.470 3.000
K57 C16 C27 H13 109.470 3.000
K57 H15 C27 H14 109.470 3.000
K57 H15 C27 H13 109.470 3.000
K57 H14 C27 H13 109.470 3.000
K57 C16 C28 H18 109.470 3.000
K57 C16 C28 H17 109.470 3.000
K57 C16 C28 H16 109.470 3.000
K57 H18 C28 H17 109.470 3.000
K57 H18 C28 H16 109.470 3.000
K57 H17 C28 H16 109.470 3.000
K57 C16 S17 C18 93.811 3.000
K57 S17 C18 H19 109.500 3.000
K57 S17 C18 H20 109.500 3.000
K57 S17 C18 N14 109.500 3.000
K57 H19 C18 H20 107.900 3.000
K57 H19 C18 N14 109.470 3.000
K57 H20 C18 N14 109.470 3.000
K57 C18 N14 C13 127.000 3.000
K57 C18 N14 C15 112.000 3.000
K57 C13 N14 C15 121.000 3.000
K57 N14 C13 O26 123.000 3.000
K57 N14 C13 C12 116.500 3.000
K57 O26 C13 C12 120.500 3.000
K57 C13 C12 H22 108.810 3.000
K57 C13 C12 O25 109.470 3.000
K57 C13 C12 C10 109.470 3.000
K57 H22 C12 O25 109.470 3.000
K57 H22 C12 C10 108.340 3.000
K57 O25 C12 C10 109.470 3.000
K57 C12 O25 H21 109.470 3.000
K57 C12 C10 H23 108.340 3.000
K57 C12 C10 C11 111.000 3.000
K57 C12 C10 N9 110.000 3.000
K57 H23 C10 C11 108.340 3.000
K57 H23 C10 N9 108.550 3.000
K57 C11 C10 N9 110.000 3.000
K57 C10 C11 H24 109.470 3.000
K57 C10 C11 H25 109.470 3.000
K57 C10 C11 C19 109.470 3.000
K57 H24 C11 H25 107.900 3.000
K57 H24 C11 C19 109.470 3.000
K57 H25 C11 C19 109.470 3.000
K57 C11 C19 C20 120.000 3.000
K57 C11 C19 C24 120.000 3.000
K57 C20 C19 C24 120.000 3.000
K57 C19 C20 H30 120.000 3.000
K57 C19 C20 C21 120.000 3.000
K57 H30 C20 C21 120.000 3.000
K57 C20 C21 H29 120.000 3.000
K57 C20 C21 C22 120.000 3.000
K57 H29 C21 C22 120.000 3.000
K57 C19 C24 H26 120.000 3.000
K57 C19 C24 C23 120.000 3.000
K57 H26 C24 C23 120.000 3.000
K57 C24 C23 H27 120.000 3.000
K57 C24 C23 C22 120.000 3.000
K57 H27 C23 C22 120.000 3.000
K57 C23 C22 H28 120.000 3.000
K57 C23 C22 C21 120.000 3.000
K57 H28 C22 C21 120.000 3.000
K57 C10 N9 H31 118.500 3.000
K57 C10 N9 C8 121.500 3.000
K57 H31 N9 C8 120.000 3.000
K57 N9 C8 O34 123.000 3.000
K57 N9 C8 C4 120.000 3.000
K57 O34 C8 C4 120.500 3.000
K57 C8 C4 C3 120.000 3.000
K57 C8 C4 C5 120.000 3.000
K57 C3 C4 C5 120.000 3.000
K57 C4 C3 H38 120.000 3.000
K57 C4 C3 C2 120.000 3.000
K57 H38 C3 C2 120.000 3.000
K57 C3 C2 H37 120.000 3.000
K57 C3 C2 C1 120.000 3.000
K57 H37 C2 C1 120.000 3.000
K57 C4 C5 C7 120.000 3.000
K57 C4 C5 C6 120.000 3.000
K57 C7 C5 C6 120.000 3.000
K57 C5 C7 H34 109.470 3.000
K57 C5 C7 H33 109.470 3.000
K57 C5 C7 H32 109.470 3.000
K57 H34 C7 H33 109.470 3.000
K57 H34 C7 H32 109.470 3.000
K57 H33 C7 H32 109.470 3.000
K57 C5 C6 O33 120.000 3.000
K57 C5 C6 C1 120.000 3.000
K57 O33 C6 C1 120.000 3.000
K57 C6 O33 H35 109.470 3.000
K57 C6 C1 H36 120.000 3.000
K57 C6 C1 C2 120.000 3.000
K57 H36 C1 C2 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
K57 CONST_1 O32 C29 N30 C31 0.000 0.000 0
K57 var_1 C29 N30 C31 C35 60.027 20.000 1
K57 var_2 N30 C31 C71 H4 60.018 20.000 1
K57 var_3 N30 C31 C67 H1 60.020 20.000 1
K57 var_4 N30 C31 C35 H7 59.986 20.000 1
K57 var_5 O32 C29 C15 C16 105.078 20.000 3
K57 var_6 C29 C15 C16 S17 -90.000 20.000 1
K57 var_7 C15 C16 C27 H13 59.992 20.000 1
K57 var_8 C15 C16 C28 H16 60.032 20.000 1
K57 var_9 C15 C16 S17 C18 -30.000 20.000 1
K57 var_10 C16 S17 C18 N14 30.000 20.000 1
K57 var_11 S17 C18 N14 C13 150.000 20.000 1
K57 var_12 C18 N14 C15 C29 120.000 20.000 3
K57 CONST_2 C18 N14 C13 C12 0.000 0.000 0
K57 var_13 N14 C13 C12 C10 -78.129 20.000 3
K57 var_14 C13 C12 O25 H21 59.990 20.000 1
K57 var_15 C13 C12 C10 N9 173.861 20.000 3
K57 var_16 C12 C10 C11 C19 175.004 20.000 3
K57 var_17 C10 C11 C19 C24 -90.249 20.000 2
K57 CONST_3 C11 C19 C20 C21 180.000 0.000 0
K57 CONST_4 C19 C20 C21 C22 0.000 0.000 0
K57 CONST_5 C11 C19 C24 C23 180.000 0.000 0
K57 CONST_6 C19 C24 C23 C22 0.000 0.000 0
K57 CONST_7 C24 C23 C22 C21 0.000 0.000 0
K57 CONST_8 C23 C22 C21 C20 0.000 0.000 0
K57 var_18 C12 C10 N9 C8 -154.949 20.000 3
K57 CONST_9 C10 N9 C8 C4 180.000 0.000 0
K57 var_19 N9 C8 C4 C5 172.157 20.000 1
K57 CONST_10 C8 C4 C3 C2 180.000 0.000 0
K57 CONST_11 C4 C3 C2 C1 0.000 0.000 0
K57 CONST_12 C8 C4 C5 C6 180.000 0.000 0
K57 var_20 C4 C5 C7 H32 83.140 20.000 1
K57 CONST_13 C4 C5 C6 C1 0.000 0.000 0
K57 var_21 C5 C6 O33 H35 -90.031 20.000 1
K57 CONST_14 C5 C6 C1 C2 0.000 0.000 0
K57 CONST_15 C6 C1 C2 C3 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
K57 chir_01 C12 C13 C10 O25 positiv
K57 chir_02 C10 N9 C12 C11 positiv
K57 chir_03 C15 C29 N14 C16 negativ
K57 chir_04 C16 C15 C27 C28 positiv
K57 chir_05 C31 N30 C35 C67 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
K57 plan-1 C1 0.020
K57 plan-1 C2 0.020
K57 plan-1 C6 0.020
K57 plan-1 H36 0.020
K57 plan-1 C3 0.020
K57 plan-1 C4 0.020
K57 plan-1 C5 0.020
K57 plan-1 H37 0.020
K57 plan-1 H38 0.020
K57 plan-1 C8 0.020
K57 plan-1 C7 0.020
K57 plan-1 O33 0.020
K57 plan-2 C8 0.020
K57 plan-2 C4 0.020
K57 plan-2 O34 0.020
K57 plan-2 N9 0.020
K57 plan-2 H31 0.020
K57 plan-3 C13 0.020
K57 plan-3 O26 0.020
K57 plan-3 C12 0.020
K57 plan-3 N14 0.020
K57 plan-4 N9 0.020
K57 plan-4 C8 0.020
K57 plan-4 C10 0.020
K57 plan-4 H31 0.020
K57 plan-5 C19 0.020
K57 plan-5 C11 0.020
K57 plan-5 C20 0.020
K57 plan-5 C24 0.020
K57 plan-5 C22 0.020
K57 plan-5 C21 0.020
K57 plan-5 C23 0.020
K57 plan-5 H28 0.020
K57 plan-5 H30 0.020
K57 plan-5 H26 0.020
K57 plan-5 H29 0.020
K57 plan-5 H27 0.020
K57 plan-6 C29 0.020
K57 plan-6 O32 0.020
K57 plan-6 C15 0.020
K57 plan-6 N30 0.020
K57 plan-6 H10 0.020
K57 plan-7 N14 0.020
K57 plan-7 C13 0.020
K57 plan-7 C15 0.020
K57 plan-7 C18 0.020
K57 plan-8 N30 0.020
K57 plan-8 C29 0.020
K57 plan-8 C31 0.020
K57 plan-8 H10 0.020
# ------------------------------------------------------
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