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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
KAR KAR '. ' non-polymer 115 59 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KAR
#
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
KAR CL1 CL CL 0.000 0.000 0.000 0.000
KAR C30 C CH2 0.000 -1.707 0.445 0.371
KAR H301 H H 0.000 -1.745 0.977 1.323
KAR H302 H H 0.000 -2.313 -0.462 0.438
KAR C19 C CH2 0.000 -2.253 1.344 -0.741
KAR H191 H H 0.000 -2.213 0.810 -1.693
KAR H192 H H 0.000 -1.646 2.249 -0.807
KAR N85 N N 0.000 -3.640 1.705 -0.440
KAR C83 C C 0.000 -4.716 0.993 -0.838
KAR O4 O O 0.000 -4.721 -0.030 -1.488
KAR C24 C C 0.000 -4.004 2.784 0.265
KAR O3 O O 0.000 -3.218 3.581 0.735
KAR O61 O O2 0.000 -5.339 2.882 0.396
KAR C26 C CT 0.000 -5.913 1.744 -0.300
KAR C28 C CH2 0.000 -6.805 2.209 -1.448
KAR H281 H H 0.000 -7.350 1.361 -1.869
KAR H282 H H 0.000 -6.201 2.675 -2.229
KAR C29 C CT 0.000 -7.799 3.230 -0.892
KAR C35 C CH2 0.000 -8.909 3.388 -1.933
KAR H351 H H 0.000 -9.644 4.111 -1.574
KAR H352 H H 0.000 -9.396 2.424 -2.094
KAR C36 C CH3 0.000 -8.306 3.882 -3.249
KAR H363 H H 0.000 -7.592 3.182 -3.600
KAR H362 H H 0.000 -9.072 3.993 -3.974
KAR H361 H H 0.000 -7.832 4.818 -3.095
KAR C32 C C1 0.000 -7.119 4.561 -0.769
KAR H32 H H 0.000 -6.703 5.020 -1.650
KAR C33 C C1 0.000 -7.017 5.176 0.372
KAR H33 H H 0.000 -6.531 6.137 0.413
KAR C34 C CH2 0.000 -7.564 4.573 1.632
KAR H341 H H 0.000 -7.809 5.380 2.326
KAR H342 H H 0.000 -6.796 3.935 2.074
KAR N30 N NT 0.000 -8.764 3.779 1.360
KAR C31 C CH2 0.000 -9.007 3.037 2.630
KAR H311 H H 0.000 -10.036 2.679 2.706
KAR H312 H H 0.000 -8.766 3.637 3.509
KAR C23 C CH2 0.000 -8.044 1.828 2.547
KAR H232 H H 0.000 -8.396 0.972 3.126
KAR H231 H H 0.000 -7.028 2.082 2.856
KAR C27 C CH1 0.000 -8.441 2.769 0.365
KAR H27 H H 0.000 -9.446 2.514 0.000
KAR C21 C CT 0.000 -8.052 1.473 1.049
KAR C15 C CR6 0.000 -9.044 0.361 0.845
KAR C14 C CR16 0.000 -10.378 0.293 1.199
KAR H14 H H 0.000 -10.879 1.126 1.676
KAR C22 C CH1 0.000 -6.711 0.868 0.652
KAR H22 H H 0.000 -6.116 0.628 1.545
KAR N24 N NT 0.000 -7.074 -0.374 -0.082
KAR C25 C CH3 0.000 -6.236 -1.448 0.464
KAR H253 H H 0.000 -5.227 -1.283 0.189
KAR H252 H H 0.000 -6.317 -1.457 1.520
KAR H251 H H 0.000 -6.559 -2.379 0.078
KAR C16 C CR6 0.000 -8.386 -0.701 0.217
KAR C17 C CR16 0.000 -9.065 -1.892 -0.055
KAR H17 H H 0.000 -8.570 -2.728 -0.533
KAR C18 C CR6 0.000 -10.404 -1.958 0.317
KAR O19 O O2 0.000 -11.102 -3.099 0.070
KAR C20 C CH3 0.000 -10.198 -4.009 -0.558
KAR H203 H H 0.000 -10.700 -4.917 -0.769
KAR H202 H H 0.000 -9.841 -3.585 -1.461
KAR H201 H H 0.000 -9.381 -4.199 0.088
KAR C12 C CR6 0.000 -11.048 -0.892 0.918
KAR C10 C CT 0.000 -12.505 -1.018 1.283
KAR C11 C C 0.000 -12.532 -1.984 2.443
KAR O2 O O2 -0.500 -12.145 -3.163 2.286
KAR C9 C CH3 0.000 -12.142 -4.177 3.391
KAR H93 H H 0.000 -13.131 -4.333 3.753
KAR H92 H H 0.000 -11.759 -5.107 3.040
KAR H91 H H 0.000 -11.534 -3.843 4.199
KAR O1 O O -0.500 -12.941 -1.604 3.562
KAR C8 C CR5 0.000 -13.235 -1.551 0.068
KAR N9 N NR15 0.000 -12.689 -1.271 -1.187
KAR HN9 H H 0.000 -11.928 -0.583 -1.357
KAR C4 C CR56 0.000 -13.282 -2.013 -2.154
KAR C5 C CR16 0.000 -13.013 -2.191 -3.511
KAR H5 H H 0.000 -12.170 -1.710 -3.991
KAR C6 C CR16 0.000 -13.878 -3.013 -4.213
KAR H6 H H 0.000 -13.702 -3.176 -5.269
KAR C1 C CR16 0.000 -14.961 -3.634 -3.612
KAR H1 H H 0.000 -15.612 -4.253 -4.216
KAR C2 C CR16 0.000 -15.235 -3.488 -2.273
KAR H2 H H 0.000 -16.083 -3.976 -1.809
KAR C3 C CR56 0.000 -14.364 -2.677 -1.542
KAR C7 C CR5 0.000 -14.322 -2.321 -0.119
KAR C89 C CH2 0.000 -15.398 -2.859 0.821
KAR H891 H H 0.000 -15.082 -2.791 1.864
KAR H892 H H 0.000 -15.649 -3.895 0.585
KAR C90 C CH2 0.000 -16.676 -1.935 0.591
KAR H901 H H 0.000 -17.208 -1.615 1.489
KAR H902 H H 0.000 -17.396 -2.285 -0.152
KAR N48 N NT 0.000 -15.892 -0.773 0.027
KAR C91 C CH2 0.000 -15.141 -0.500 1.272
KAR H912 H H 0.000 -14.525 -1.343 1.593
KAR H911 H H 0.000 -15.781 -0.183 2.097
KAR C95 C CH2 0.000 -16.818 0.357 -0.070
KAR H951 H H 0.000 -17.481 0.276 0.795
KAR H952 H H 0.000 -17.394 0.196 -0.984
KAR C46 C CT 0.000 -16.189 1.742 -0.102
KAR O10 O OH1 0.000 -17.193 2.710 0.235
KAR H10 H H 0.000 -17.924 2.650 -0.396
KAR C94 C CH2 0.000 -15.693 2.051 -1.516
KAR H941 H H 0.000 -14.925 1.328 -1.798
KAR H942 H H 0.000 -15.270 3.057 -1.541
KAR C45 C CH3 0.000 -16.864 1.963 -2.497
KAR H453 H H 0.000 -17.276 0.986 -2.475
KAR H452 H H 0.000 -17.611 2.664 -2.225
KAR H451 H H 0.000 -16.524 2.177 -3.479
KAR C92 C CH2 0.000 -15.018 1.923 0.890
KAR H921 H H 0.000 -15.387 2.089 1.905
KAR H922 H H 0.000 -14.382 2.760 0.595
KAR C41 C CH1 0.000 -14.235 0.666 0.847
KAR H41 H H 0.000 -13.950 0.494 -0.201
KAR C13 C CH2 0.000 -12.986 0.414 1.708
KAR H132 H H 0.000 -13.218 0.419 2.775
KAR H131 H H 0.000 -12.196 1.140 1.505
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
KAR CL1 n/a C30 START
KAR C30 CL1 C19 .
KAR H301 C30 . .
KAR H302 C30 . .
KAR C19 C30 N85 .
KAR H191 C19 . .
KAR H192 C19 . .
KAR N85 C19 C24 .
KAR C83 N85 O4 .
KAR O4 C83 . .
KAR C24 N85 O61 .
KAR O3 C24 . .
KAR O61 C24 C26 .
KAR C26 O61 C22 .
KAR C28 C26 C29 .
KAR H281 C28 . .
KAR H282 C28 . .
KAR C29 C28 C27 .
KAR C35 C29 C36 .
KAR H351 C35 . .
KAR H352 C35 . .
KAR C36 C35 H361 .
KAR H363 C36 . .
KAR H362 C36 . .
KAR H361 C36 . .
KAR C32 C29 C33 .
KAR H32 C32 . .
KAR C33 C32 C34 .
KAR H33 C33 . .
KAR C34 C33 N30 .
KAR H341 C34 . .
KAR H342 C34 . .
KAR N30 C34 C31 .
KAR C31 N30 C23 .
KAR H311 C31 . .
KAR H312 C31 . .
KAR C23 C31 H231 .
KAR H232 C23 . .
KAR H231 C23 . .
KAR C27 C29 C21 .
KAR H27 C27 . .
KAR C21 C27 C15 .
KAR C15 C21 C14 .
KAR C14 C15 H14 .
KAR H14 C14 . .
KAR C22 C26 N24 .
KAR H22 C22 . .
KAR N24 C22 C16 .
KAR C25 N24 H251 .
KAR H253 C25 . .
KAR H252 C25 . .
KAR H251 C25 . .
KAR C16 N24 C17 .
KAR C17 C16 C18 .
KAR H17 C17 . .
KAR C18 C17 C12 .
KAR O19 C18 C20 .
KAR C20 O19 H201 .
KAR H203 C20 . .
KAR H202 C20 . .
KAR H201 C20 . .
KAR C12 C18 C10 .
KAR C10 C12 C8 .
KAR C11 C10 O1 .
KAR O2 C11 C9 .
KAR C9 O2 H91 .
KAR H93 C9 . .
KAR H92 C9 . .
KAR H91 C9 . .
KAR O1 C11 . .
KAR C8 C10 C7 .
KAR N9 C8 C4 .
KAR HN9 N9 . .
KAR C4 N9 C5 .
KAR C5 C4 C6 .
KAR H5 C5 . .
KAR C6 C5 C1 .
KAR H6 C6 . .
KAR C1 C6 C2 .
KAR H1 C1 . .
KAR C2 C1 C3 .
KAR H2 C2 . .
KAR C3 C2 . .
KAR C7 C8 C89 .
KAR C89 C7 C90 .
KAR H891 C89 . .
KAR H892 C89 . .
KAR C90 C89 N48 .
KAR H901 C90 . .
KAR H902 C90 . .
KAR N48 C90 C95 .
KAR C91 N48 H911 .
KAR H912 C91 . .
KAR H911 C91 . .
KAR C95 N48 C46 .
KAR H951 C95 . .
KAR H952 C95 . .
KAR C46 C95 C92 .
KAR O10 C46 H10 .
KAR H10 O10 . .
KAR C94 C46 C45 .
KAR H941 C94 . .
KAR H942 C94 . .
KAR C45 C94 H451 .
KAR H453 C45 . .
KAR H452 C45 . .
KAR H451 C45 . .
KAR C92 C46 C41 .
KAR H921 C92 . .
KAR H922 C92 . .
KAR C41 C92 C13 .
KAR H41 C41 . .
KAR C13 C41 H131 .
KAR H132 C13 . .
KAR H131 C13 . END
KAR C10 C13 . ADD
KAR C12 C14 . ADD
KAR C15 C16 . ADD
KAR C22 C21 . ADD
KAR C21 C23 . ADD
KAR C27 N30 . ADD
KAR C26 C83 . ADD
KAR C41 C91 . ADD
KAR C7 C3 . ADD
KAR C3 C4 . 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
KAR O1 C11 deloc 1.220 0.020
KAR O2 C11 deloc 1.454 0.020
KAR C11 C10 single 1.507 0.020
KAR C9 O2 single 1.426 0.020
KAR H91 C9 single 1.059 0.020
KAR H92 C9 single 1.059 0.020
KAR H93 C9 single 1.059 0.020
KAR C10 C12 single 1.500 0.020
KAR C10 C13 single 1.524 0.020
KAR C8 C10 single 1.500 0.020
KAR C12 C14 double 1.390 0.020
KAR C12 C18 single 1.487 0.020
KAR C14 C15 single 1.390 0.020
KAR H14 C14 single 1.083 0.020
KAR C15 C16 double 1.487 0.020
KAR C15 C21 single 1.500 0.020
KAR O19 C18 single 1.370 0.020
KAR C18 C17 double 1.390 0.020
KAR C20 O19 single 1.426 0.020
KAR H201 C20 single 1.059 0.020
KAR H202 C20 single 1.059 0.020
KAR H203 C20 single 1.059 0.020
KAR C17 C16 single 1.390 0.020
KAR H17 C17 single 1.083 0.020
KAR C16 N24 single 1.405 0.020
KAR C25 N24 single 1.469 0.020
KAR N24 C22 single 1.469 0.020
KAR H251 C25 single 1.059 0.020
KAR H252 C25 single 1.059 0.020
KAR H253 C25 single 1.059 0.020
KAR C22 C21 single 1.524 0.020
KAR C22 C26 single 1.524 0.020
KAR H22 C22 single 1.099 0.020
KAR C21 C23 single 1.524 0.020
KAR C21 C27 single 1.524 0.020
KAR C23 C31 single 1.524 0.020
KAR H231 C23 single 1.092 0.020
KAR H232 C23 single 1.092 0.020
KAR C27 N30 single 1.469 0.020
KAR C27 C29 single 1.524 0.020
KAR H27 C27 single 1.099 0.020
KAR N30 C34 single 1.469 0.020
KAR C31 N30 single 1.469 0.020
KAR C34 C33 single 1.510 0.020
KAR H341 C34 single 1.092 0.020
KAR H342 C34 single 1.092 0.020
KAR H311 C31 single 1.092 0.020
KAR H312 C31 single 1.092 0.020
KAR C32 C29 single 1.510 0.020
KAR C35 C29 single 1.524 0.020
KAR C29 C28 single 1.524 0.020
KAR C33 C32 double 1.330 0.020
KAR H32 C32 single 1.077 0.020
KAR H33 C33 single 1.077 0.020
KAR C36 C35 single 1.513 0.020
KAR H351 C35 single 1.092 0.020
KAR H352 C35 single 1.092 0.020
KAR H361 C36 single 1.059 0.020
KAR H362 C36 single 1.059 0.020
KAR H363 C36 single 1.059 0.020
KAR C26 C83 single 1.507 0.020
KAR C28 C26 single 1.524 0.020
KAR C26 O61 single 1.426 0.020
KAR O4 C83 double 1.220 0.020
KAR C83 N85 single 1.330 0.020
KAR H281 C28 single 1.092 0.020
KAR H282 C28 single 1.092 0.020
KAR O61 C24 single 1.454 0.020
KAR O3 C24 double 1.220 0.020
KAR C24 N85 single 1.330 0.020
KAR N85 C19 single 1.455 0.020
KAR C19 C30 single 1.524 0.020
KAR H191 C19 single 1.092 0.020
KAR H192 C19 single 1.092 0.020
KAR C30 CL1 single 1.790 0.020
KAR H301 C30 single 1.092 0.020
KAR H302 C30 single 1.092 0.020
KAR C13 C41 single 1.524 0.020
KAR H131 C13 single 1.092 0.020
KAR H132 C13 single 1.092 0.020
KAR C41 C91 single 1.524 0.020
KAR C41 C92 single 1.524 0.020
KAR H41 C41 single 1.099 0.020
KAR C91 N48 single 1.469 0.020
KAR H911 C91 single 1.092 0.020
KAR H912 C91 single 1.092 0.020
KAR C92 C46 single 1.524 0.020
KAR H921 C92 single 1.092 0.020
KAR H922 C92 single 1.092 0.020
KAR O10 C46 single 1.432 0.020
KAR C94 C46 single 1.524 0.020
KAR C46 C95 single 1.524 0.020
KAR H10 O10 single 0.967 0.020
KAR C45 C94 single 1.513 0.020
KAR H941 C94 single 1.092 0.020
KAR H942 C94 single 1.092 0.020
KAR H451 C45 single 1.059 0.020
KAR H452 C45 single 1.059 0.020
KAR H453 C45 single 1.059 0.020
KAR C95 N48 single 1.469 0.020
KAR H951 C95 single 1.092 0.020
KAR H952 C95 single 1.092 0.020
KAR N48 C90 single 1.469 0.020
KAR C90 C89 single 1.524 0.020
KAR H901 C90 single 1.092 0.020
KAR H902 C90 single 1.092 0.020
KAR C89 C7 single 1.510 0.020
KAR H891 C89 single 1.092 0.020
KAR H892 C89 single 1.092 0.020
KAR C7 C3 single 1.490 0.020
KAR C7 C8 double 1.490 0.020
KAR C3 C4 double 1.490 0.020
KAR C3 C2 single 1.390 0.020
KAR C5 C4 single 1.390 0.020
KAR C4 N9 single 1.340 0.020
KAR C6 C5 double 1.390 0.020
KAR H5 C5 single 1.083 0.020
KAR N9 C8 single 1.340 0.020
KAR HN9 N9 single 1.040 0.020
KAR C2 C1 double 1.390 0.020
KAR H2 C2 single 1.083 0.020
KAR C1 C6 single 1.390 0.020
KAR H1 C1 single 1.083 0.020
KAR H6 C6 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
KAR CL1 C30 H301 109.500 3.000
KAR CL1 C30 H302 109.500 3.000
KAR CL1 C30 C19 109.500 3.000
KAR H301 C30 H302 107.900 3.000
KAR H301 C30 C19 109.470 3.000
KAR H302 C30 C19 109.470 3.000
KAR C30 C19 H191 109.470 3.000
KAR C30 C19 H192 109.470 3.000
KAR C30 C19 N85 105.000 3.000
KAR H191 C19 H192 107.900 3.000
KAR H191 C19 N85 109.470 3.000
KAR H192 C19 N85 109.470 3.000
KAR C19 N85 C83 127.000 3.000
KAR C19 N85 C24 127.000 3.000
KAR C83 N85 C24 120.000 3.000
KAR N85 C83 O4 123.000 3.000
KAR N85 C83 C26 116.500 3.000
KAR O4 C83 C26 120.500 3.000
KAR N85 C24 O3 123.000 3.000
KAR N85 C24 O61 120.000 3.000
KAR O3 C24 O61 119.000 3.000
KAR C24 O61 C26 120.000 3.000
KAR O61 C26 C28 109.470 3.000
KAR O61 C26 C22 109.470 3.000
KAR O61 C26 C83 109.470 3.000
KAR C28 C26 C22 111.000 3.000
KAR C28 C26 C83 109.470 3.000
KAR C22 C26 C83 109.470 3.000
KAR C26 C28 H281 109.470 3.000
KAR C26 C28 H282 109.470 3.000
KAR C26 C28 C29 109.500 3.000
KAR H281 C28 H282 107.900 3.000
KAR H281 C28 C29 109.470 3.000
KAR H282 C28 C29 109.470 3.000
KAR C28 C29 C32 109.470 3.000
KAR C28 C29 C35 111.000 3.000
KAR C28 C29 C27 111.000 3.000
KAR C32 C29 C35 109.470 3.000
KAR C32 C29 C27 109.470 3.000
KAR C35 C29 C27 111.000 3.000
KAR C29 C32 H32 120.000 3.000
KAR C29 C32 C33 120.000 3.000
KAR H32 C32 C33 120.000 3.000
KAR C32 C33 H33 120.000 3.000
KAR C32 C33 C34 120.000 3.000
KAR H33 C33 C34 120.000 3.000
KAR C33 C34 H341 109.470 3.000
KAR C33 C34 H342 109.470 3.000
KAR C33 C34 N30 109.500 3.000
KAR H341 C34 H342 107.900 3.000
KAR H341 C34 N30 109.470 3.000
KAR H342 C34 N30 109.470 3.000
KAR C34 N30 C31 109.470 3.000
KAR C34 N30 C27 109.470 3.000
KAR C31 N30 C27 109.470 3.000
KAR N30 C31 H311 109.470 3.000
KAR N30 C31 H312 109.470 3.000
KAR N30 C31 C23 109.470 3.000
KAR H311 C31 H312 107.900 3.000
KAR H311 C31 C23 109.470 3.000
KAR H312 C31 C23 109.470 3.000
KAR C31 C23 H232 109.470 3.000
KAR C31 C23 H231 109.470 3.000
KAR C31 C23 C21 111.000 3.000
KAR H232 C23 H231 107.900 3.000
KAR H232 C23 C21 109.470 3.000
KAR H231 C23 C21 109.470 3.000
KAR C29 C35 H351 109.470 3.000
KAR C29 C35 H352 109.470 3.000
KAR C29 C35 C36 111.000 3.000
KAR H351 C35 H352 107.900 3.000
KAR H351 C35 C36 109.470 3.000
KAR H352 C35 C36 109.470 3.000
KAR C35 C36 H363 109.470 3.000
KAR C35 C36 H362 109.470 3.000
KAR C35 C36 H361 109.470 3.000
KAR H363 C36 H362 109.470 3.000
KAR H363 C36 H361 109.470 3.000
KAR H362 C36 H361 109.470 3.000
KAR C29 C27 H27 108.340 3.000
KAR C29 C27 C21 109.500 3.000
KAR C29 C27 N30 109.500 3.000
KAR H27 C27 C21 108.340 3.000
KAR H27 C27 N30 109.500 3.000
KAR C21 C27 N30 109.500 3.000
KAR C27 C21 C15 109.500 3.000
KAR C27 C21 C22 111.000 3.000
KAR C27 C21 C23 111.000 3.000
KAR C22 C21 C23 111.000 3.000
KAR C15 C21 C22 109.500 3.000
KAR C15 C21 C23 109.500 3.000
KAR C21 C15 C14 120.000 3.000
KAR C21 C15 C16 120.000 3.000
KAR C14 C15 C16 120.000 3.000
KAR C15 C14 H14 120.000 3.000
KAR C15 C14 C12 120.000 3.000
KAR H14 C14 C12 120.000 3.000
KAR C26 C22 H22 108.340 3.000
KAR C26 C22 N24 109.500 3.000
KAR C26 C22 C21 109.500 3.000
KAR H22 C22 N24 109.500 3.000
KAR H22 C22 C21 108.340 3.000
KAR N24 C22 C21 109.500 3.000
KAR C22 N24 C25 109.470 3.000
KAR C22 N24 C16 109.500 3.000
KAR C25 N24 C16 109.500 3.000
KAR N24 C25 H253 109.470 3.000
KAR N24 C25 H252 109.470 3.000
KAR N24 C25 H251 109.470 3.000
KAR H253 C25 H252 109.470 3.000
KAR H253 C25 H251 109.470 3.000
KAR H252 C25 H251 109.470 3.000
KAR N24 C16 C17 120.000 3.000
KAR N24 C16 C15 120.000 3.000
KAR C17 C16 C15 120.000 3.000
KAR C16 C17 H17 120.000 3.000
KAR C16 C17 C18 120.000 3.000
KAR H17 C17 C18 120.000 3.000
KAR C17 C18 O19 120.000 3.000
KAR C17 C18 C12 120.000 3.000
KAR O19 C18 C12 120.000 3.000
KAR C18 O19 C20 120.000 3.000
KAR O19 C20 H203 109.470 3.000
KAR O19 C20 H202 109.470 3.000
KAR O19 C20 H201 109.470 3.000
KAR H203 C20 H202 109.470 3.000
KAR H203 C20 H201 109.470 3.000
KAR H202 C20 H201 109.470 3.000
KAR C18 C12 C10 120.000 3.000
KAR C18 C12 C14 120.000 3.000
KAR C10 C12 C14 120.000 3.000
KAR C12 C10 C11 109.500 3.000
KAR C12 C10 C8 109.500 3.000
KAR C12 C10 C13 109.500 3.000
KAR C11 C10 C8 109.500 3.000
KAR C11 C10 C13 109.470 3.000
KAR C8 C10 C13 109.470 3.000
KAR C10 C11 O2 120.000 3.000
KAR C10 C11 O1 120.500 3.000
KAR O2 C11 O1 119.000 3.000
KAR C11 O2 C9 120.000 3.000
KAR O2 C9 H93 109.470 3.000
KAR O2 C9 H92 109.470 3.000
KAR O2 C9 H91 109.470 3.000
KAR H93 C9 H92 109.470 3.000
KAR H93 C9 H91 109.470 3.000
KAR H92 C9 H91 109.470 3.000
KAR C10 C8 N9 108.000 3.000
KAR C10 C8 C7 126.000 3.000
KAR N9 C8 C7 108.000 3.000
KAR C8 N9 HN9 126.000 3.000
KAR C8 N9 C4 108.000 3.000
KAR HN9 N9 C4 126.000 3.000
KAR N9 C4 C5 132.000 3.000
KAR N9 C4 C3 108.000 3.000
KAR C5 C4 C3 120.000 3.000
KAR C4 C5 H5 120.000 3.000
KAR C4 C5 C6 120.000 3.000
KAR H5 C5 C6 120.000 3.000
KAR C5 C6 H6 120.000 3.000
KAR C5 C6 C1 120.000 3.000
KAR H6 C6 C1 120.000 3.000
KAR C6 C1 H1 120.000 3.000
KAR C6 C1 C2 120.000 3.000
KAR H1 C1 C2 120.000 3.000
KAR C1 C2 H2 120.000 3.000
KAR C1 C2 C3 120.000 3.000
KAR H2 C2 C3 120.000 3.000
KAR C2 C3 C7 126.000 3.000
KAR C2 C3 C4 120.000 3.000
KAR C7 C3 C4 108.000 3.000
KAR C8 C7 C89 126.000 3.000
KAR C8 C7 C3 108.000 3.000
KAR C89 C7 C3 126.000 3.000
KAR C7 C89 H891 109.470 3.000
KAR C7 C89 H892 109.470 3.000
KAR C7 C89 C90 109.470 3.000
KAR H891 C89 H892 107.900 3.000
KAR H891 C89 C90 109.470 3.000
KAR H892 C89 C90 109.470 3.000
KAR C89 C90 H901 109.470 3.000
KAR C89 C90 H902 109.470 3.000
KAR C89 C90 N48 109.470 3.000
KAR H901 C90 H902 107.900 3.000
KAR H901 C90 N48 109.470 3.000
KAR H902 C90 N48 109.470 3.000
KAR C90 N48 C91 109.470 3.000
KAR C90 N48 C95 109.470 3.000
KAR C91 N48 C95 109.470 3.000
KAR N48 C91 H912 109.470 3.000
KAR N48 C91 H911 109.470 3.000
KAR N48 C91 C41 109.500 3.000
KAR H912 C91 H911 107.900 3.000
KAR H912 C91 C41 109.470 3.000
KAR H911 C91 C41 109.470 3.000
KAR N48 C95 H951 109.470 3.000
KAR N48 C95 H952 109.470 3.000
KAR N48 C95 C46 109.500 3.000
KAR H951 C95 H952 107.900 3.000
KAR H951 C95 C46 109.470 3.000
KAR H952 C95 C46 109.470 3.000
KAR C95 C46 C94 111.000 3.000
KAR C95 C46 O10 109.470 3.000
KAR C95 C46 C92 111.000 3.000
KAR C94 C46 O10 109.470 3.000
KAR C94 C46 C92 111.000 3.000
KAR O10 C46 C92 109.470 3.000
KAR C46 C94 H941 109.470 3.000
KAR C46 C94 H942 109.470 3.000
KAR C46 C94 C45 111.000 3.000
KAR H941 C94 H942 107.900 3.000
KAR H941 C94 C45 109.470 3.000
KAR H942 C94 C45 109.470 3.000
KAR C94 C45 H453 109.470 3.000
KAR C94 C45 H452 109.470 3.000
KAR C94 C45 H451 109.470 3.000
KAR H453 C45 H452 109.470 3.000
KAR H453 C45 H451 109.470 3.000
KAR H452 C45 H451 109.470 3.000
KAR C46 O10 H10 109.470 3.000
KAR C46 C92 H921 109.470 3.000
KAR C46 C92 H922 109.470 3.000
KAR C46 C92 C41 111.000 3.000
KAR H921 C92 H922 107.900 3.000
KAR H921 C92 C41 109.470 3.000
KAR H922 C92 C41 109.470 3.000
KAR C92 C41 H41 108.340 3.000
KAR C92 C41 C13 109.470 3.000
KAR C92 C41 C91 109.470 3.000
KAR H41 C41 C13 108.340 3.000
KAR H41 C41 C91 108.340 3.000
KAR C13 C41 C91 109.470 3.000
KAR C41 C13 H132 109.470 3.000
KAR C41 C13 H131 109.470 3.000
KAR C41 C13 C10 111.000 3.000
KAR H132 C13 H131 107.900 3.000
KAR H132 C13 C10 109.470 3.000
KAR H131 C13 C10 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
KAR var_1 CL1 C30 C19 N85 179.985 20.000 3
KAR var_2 C30 C19 N85 C24 89.982 20.000 1
KAR CONST_1 C19 N85 C83 O4 0.000 0.000 0
KAR CONST_2 C19 N85 C24 O61 180.000 0.000 0
KAR var_3 N85 C24 O61 C26 0.000 20.000 1
KAR var_4 C24 O61 C26 C22 120.000 20.000 1
KAR var_5 O61 C26 C83 N85 0.000 20.000 1
KAR var_6 O61 C26 C28 C29 -60.000 20.000 1
KAR var_7 C26 C28 C29 C27 -60.000 20.000 1
KAR var_8 C28 C29 C32 C33 -120.000 20.000 1
KAR var_9 C29 C32 C33 C34 0.000 20.000 1
KAR var_10 C32 C33 C34 N30 -30.000 20.000 1
KAR var_11 C33 C34 N30 C31 180.000 20.000 1
KAR var_12 C34 N30 C31 C23 -90.000 20.000 1
KAR var_13 N30 C31 C23 C21 -30.000 20.000 3
KAR var_14 C28 C29 C35 C36 -59.996 20.000 1
KAR var_15 C29 C35 C36 H361 -60.005 20.000 3
KAR var_16 C28 C29 C27 C21 0.000 20.000 1
KAR var_17 C29 C27 N30 C34 -60.000 20.000 1
KAR var_18 C29 C27 C21 C15 -90.000 20.000 1
KAR var_19 C27 C21 C23 C31 30.000 20.000 1
KAR var_20 C27 C21 C15 C14 -60.000 20.000 1
KAR CONST_3 C21 C15 C16 N24 0.000 0.000 0
KAR CONST_4 C21 C15 C14 C12 180.000 0.000 0
KAR var_21 O61 C26 C22 N24 180.000 20.000 1
KAR var_22 C26 C22 C21 C27 0.000 20.000 1
KAR var_23 C26 C22 N24 C16 -150.000 20.000 1
KAR var_24 C22 N24 C25 H251 171.499 20.000 1
KAR var_25 C22 N24 C16 C17 180.000 20.000 1
KAR CONST_5 N24 C16 C17 C18 180.000 0.000 0
KAR CONST_6 C16 C17 C18 C12 0.000 0.000 0
KAR var_26 C17 C18 O19 C20 0.049 20.000 1
KAR var_27 C18 O19 C20 H201 59.953 20.000 1
KAR CONST_7 C17 C18 C12 C10 180.000 0.000 0
KAR CONST_8 C18 C12 C14 C15 0.000 0.000 0
KAR var_28 C18 C12 C10 C8 -49.154 20.000 1
KAR var_29 C12 C10 C13 C41 127.504 20.000 1
KAR var_30 C12 C10 C11 O1 116.891 20.000 1
KAR var_31 C10 C11 O2 C9 179.949 20.000 1
KAR var_32 C11 O2 C9 H91 -59.086 20.000 1
KAR var_33 C12 C10 C8 C7 149.346 20.000 1
KAR CONST_9 C10 C8 N9 C4 180.000 0.000 0
KAR CONST_10 C8 N9 C4 C5 180.000 0.000 0
KAR CONST_11 N9 C4 C5 C6 180.000 0.000 0
KAR CONST_12 C4 C5 C6 C1 0.000 0.000 0
KAR CONST_13 C5 C6 C1 C2 0.000 0.000 0
KAR CONST_14 C6 C1 C2 C3 0.000 0.000 0
KAR CONST_15 C1 C2 C3 C7 180.000 0.000 0
KAR CONST_16 C2 C3 C4 N9 180.000 0.000 0
KAR CONST_17 C10 C8 C7 C89 0.000 0.000 0
KAR CONST_18 C8 C7 C3 C2 180.000 0.000 0
KAR var_34 C8 C7 C89 C90 102.372 20.000 2
KAR var_35 C7 C89 C90 N48 -22.025 20.000 3
KAR var_36 C89 C90 N48 C95 -170.216 20.000 1
KAR var_37 C90 N48 C91 C41 180.000 20.000 1
KAR var_38 C90 N48 C95 C46 150.000 20.000 1
KAR var_39 N48 C95 C46 C92 -30.000 20.000 1
KAR var_40 C95 C46 C94 C45 58.215 20.000 1
KAR var_41 C46 C94 C45 H451 179.970 20.000 3
KAR var_42 C95 C46 O10 H10 -58.863 20.000 1
KAR var_43 C95 C46 C92 C41 30.000 20.000 1
KAR var_44 C46 C92 C41 C13 180.000 20.000 3
KAR var_45 C92 C41 C91 N48 90.000 20.000 3
KAR var_46 C92 C41 C13 C10 -178.670 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
KAR chir_01 C10 C11 C12 C13 positiv
KAR chir_02 N24 C16 C25 C22 positiv
KAR chir_03 C22 N24 C21 C26 positiv
KAR chir_04 C21 C15 C22 C23 positiv
KAR chir_05 C27 C21 N30 C29 negativ
KAR chir_06 N30 C27 C34 C31 positiv
KAR chir_07 C29 C27 C32 C35 positiv
KAR chir_08 C26 C22 C83 C28 negativ
KAR chir_09 C41 C13 C91 C92 negativ
KAR chir_10 C46 C92 O10 C94 negativ
KAR chir_11 N48 C91 C95 C90 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
KAR plan-1 C11 0.020
KAR plan-1 O1 0.020
KAR plan-1 O2 0.020
KAR plan-1 C10 0.020
KAR plan-2 C12 0.020
KAR plan-2 C10 0.020
KAR plan-2 C14 0.020
KAR plan-2 C18 0.020
KAR plan-2 C15 0.020
KAR plan-2 C17 0.020
KAR plan-2 C16 0.020
KAR plan-2 H14 0.020
KAR plan-2 C21 0.020
KAR plan-2 O19 0.020
KAR plan-2 H17 0.020
KAR plan-2 N24 0.020
KAR plan-3 C32 0.020
KAR plan-3 C29 0.020
KAR plan-3 C33 0.020
KAR plan-3 H32 0.020
KAR plan-3 H33 0.020
KAR plan-4 C33 0.020
KAR plan-4 C34 0.020
KAR plan-4 C32 0.020
KAR plan-4 H33 0.020
KAR plan-4 H32 0.020
KAR plan-5 C83 0.020
KAR plan-5 C26 0.020
KAR plan-5 O4 0.020
KAR plan-5 N85 0.020
KAR plan-6 C24 0.020
KAR plan-6 O61 0.020
KAR plan-6 O3 0.020
KAR plan-6 N85 0.020
KAR plan-7 N85 0.020
KAR plan-7 C83 0.020
KAR plan-7 C24 0.020
KAR plan-7 C19 0.020
KAR plan-8 C7 0.020
KAR plan-8 C89 0.020
KAR plan-8 C3 0.020
KAR plan-8 C8 0.020
KAR plan-8 N9 0.020
KAR plan-8 C4 0.020
KAR plan-8 C2 0.020
KAR plan-8 C5 0.020
KAR plan-8 C1 0.020
KAR plan-8 C6 0.020
KAR plan-8 H5 0.020
KAR plan-8 HN9 0.020
KAR plan-8 C10 0.020
KAR plan-8 H2 0.020
KAR plan-8 H1 0.020
KAR plan-8 H6 0.020
# ------------------------------------------------------
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