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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
AXF AXF '. ' non-polymer 76 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AXF
#
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
AXF O76 O O 0.000 0.000 0.000 0.000
AXF C17 C C 0.000 -0.064 -0.353 -1.156
AXF C4 C CH1 0.000 0.748 0.363 -2.207
AXF H4 H H 0.000 0.782 -0.259 -3.112
AXF N6 N NH1 0.000 2.106 0.585 -1.741
AXF HN6 H H 0.000 2.441 0.345 -0.819
AXF C8 C CH2 0.000 2.915 1.196 -2.779
AXF H81 H H 0.000 2.935 0.533 -3.646
AXF H82 H H 0.000 3.931 1.327 -2.400
AXF C11 C CH2 0.000 2.341 2.555 -3.187
AXF H111 H H 0.000 2.947 2.984 -3.988
AXF H112 H H 0.000 2.348 3.229 -2.327
AXF C14 C CH2 0.000 0.901 2.364 -3.678
AXF H141 H H 0.000 0.890 1.724 -4.562
AXF H142 H H 0.000 0.459 3.332 -3.926
AXF C2 C CH1 0.000 0.090 1.702 -2.555
AXF H2 H H 0.000 -0.944 1.536 -2.888
AXF N18 N NH1 0.000 -0.863 -1.382 -1.551
AXF H18 H H 0.000 -1.007 -1.571 -2.533
AXF C20 C CH1 0.000 -1.512 -2.213 -0.528
AXF H20 H H 0.000 -2.144 -2.956 -1.035
AXF C72 C CH3 0.000 -0.463 -2.957 0.301
AXF H723 H H 0.000 -0.946 -3.551 1.033
AXF H722 H H 0.000 0.113 -3.580 -0.334
AXF H721 H H 0.000 0.172 -2.257 0.779
AXF C22 C C 0.000 -2.386 -1.383 0.371
AXF O71 O O 0.000 -1.961 -0.987 1.439
AXF N23 N NH1 0.000 -3.647 -1.084 0.003
AXF H23 H H 0.000 -3.946 -1.267 -0.944
AXF C25 C CH1 0.000 -4.587 -0.495 0.957
AXF H25 H H 0.000 -4.572 -1.078 1.889
AXF C27 C CH2 0.000 -4.191 0.950 1.259
AXF H271 H H 0.000 -3.228 1.167 0.792
AXF H272 H H 0.000 -4.110 1.086 2.339
AXF S30 S S2 0.000 -5.453 2.074 0.598
AXF C31 C CH2 0.000 -4.528 3.634 0.622
AXF H311 H H 0.000 -3.971 3.713 1.558
AXF H312 H H 0.000 -5.224 4.472 0.542
AXF C34 C C1 0.000 -3.568 3.665 -0.538
AXF H34 H H 0.000 -3.935 3.564 -1.546
AXF C36 C C1 0.000 -2.285 3.814 -0.319
AXF H36 H H 0.000 -1.920 3.918 0.688
AXF C38 C CH2 0.000 -1.319 3.840 -1.477
AXF H382 H H 0.000 -0.976 4.864 -1.643
AXF H381 H H 0.000 -1.817 3.474 -2.377
AXF S1 S S2 0.000 0.102 2.778 -1.096
AXF C41 C CH1 0.000 -5.999 -0.523 0.363
AXF H41 H H 0.000 -6.706 -0.084 1.081
AXF O43 O OH1 0.000 -6.020 0.232 -0.849
AXF H43 H H 0.000 -5.398 -0.155 -1.480
AXF C45 C CH2 0.000 -6.401 -1.970 0.072
AXF H451 H H 0.000 -6.289 -2.568 0.979
AXF H452 H H 0.000 -5.758 -2.375 -0.712
AXF C48 C CH1 0.000 -7.859 -2.010 -0.391
AXF H48 H H 0.000 -7.997 -1.315 -1.231
AXF C50 C CH3 0.000 -8.212 -3.429 -0.840
AXF H503 H H 0.000 -9.209 -3.450 -1.198
AXF H502 H H 0.000 -7.553 -3.730 -1.613
AXF H501 H H 0.000 -8.119 -4.094 -0.020
AXF C54 C C 0.000 -8.759 -1.606 0.748
AXF O55 O O 0.000 -8.282 -1.314 1.824
AXF N56 N NH1 0.000 -10.095 -1.569 0.571
AXF H56 H H 0.000 -10.493 -1.812 -0.325
AXF C58 C CH2 0.000 -10.970 -1.176 1.679
AXF H581 H H 0.000 -10.717 -0.163 2.001
AXF H582 H H 0.000 -10.832 -1.866 2.514
AXF C61 C CH2 0.000 -12.427 -1.216 1.216
AXF H611 H H 0.000 -12.678 -2.229 0.894
AXF H612 H H 0.000 -12.562 -0.526 0.381
AXF C64 C CH2 0.000 -13.341 -0.805 2.373
AXF H641 H H 0.000 -13.088 0.207 2.694
AXF H642 H H 0.000 -13.204 -1.496 3.208
AXF C67 C CH3 0.000 -14.798 -0.845 1.910
AXF H673 H H 0.000 -15.434 -0.560 2.709
AXF H672 H H 0.000 -14.934 -0.176 1.099
AXF H671 H H 0.000 -15.047 -1.828 1.598
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
AXF O76 n/a C17 START
AXF C17 O76 N18 .
AXF C4 C17 N6 .
AXF H4 C4 . .
AXF N6 C4 C8 .
AXF HN6 N6 . .
AXF C8 N6 C11 .
AXF H81 C8 . .
AXF H82 C8 . .
AXF C11 C8 C14 .
AXF H111 C11 . .
AXF H112 C11 . .
AXF C14 C11 C2 .
AXF H141 C14 . .
AXF H142 C14 . .
AXF C2 C14 H2 .
AXF H2 C2 . .
AXF N18 C17 C20 .
AXF H18 N18 . .
AXF C20 N18 C22 .
AXF H20 C20 . .
AXF C72 C20 H721 .
AXF H723 C72 . .
AXF H722 C72 . .
AXF H721 C72 . .
AXF C22 C20 N23 .
AXF O71 C22 . .
AXF N23 C22 C25 .
AXF H23 N23 . .
AXF C25 N23 C41 .
AXF H25 C25 . .
AXF C27 C25 S30 .
AXF H271 C27 . .
AXF H272 C27 . .
AXF S30 C27 C31 .
AXF C31 S30 C34 .
AXF H311 C31 . .
AXF H312 C31 . .
AXF C34 C31 C36 .
AXF H34 C34 . .
AXF C36 C34 C38 .
AXF H36 C36 . .
AXF C38 C36 S1 .
AXF H382 C38 . .
AXF H381 C38 . .
AXF S1 C38 . .
AXF C41 C25 C45 .
AXF H41 C41 . .
AXF O43 C41 H43 .
AXF H43 O43 . .
AXF C45 C41 C48 .
AXF H451 C45 . .
AXF H452 C45 . .
AXF C48 C45 C54 .
AXF H48 C48 . .
AXF C50 C48 H501 .
AXF H503 C50 . .
AXF H502 C50 . .
AXF H501 C50 . .
AXF C54 C48 N56 .
AXF O55 C54 . .
AXF N56 C54 C58 .
AXF H56 N56 . .
AXF C58 N56 C61 .
AXF H581 C58 . .
AXF H582 C58 . .
AXF C61 C58 C64 .
AXF H611 C61 . .
AXF H612 C61 . .
AXF C64 C61 C67 .
AXF H641 C64 . .
AXF H642 C64 . .
AXF C67 C64 H671 .
AXF H673 C67 . .
AXF H672 C67 . .
AXF H671 C67 . END
AXF C2 C4 . ADD
AXF C2 S1 . 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
AXF C2 C4 single 1.524 0.020
AXF C2 S1 single 1.765 0.020
AXF C2 C14 single 1.524 0.020
AXF H2 C2 single 1.099 0.020
AXF N6 C4 single 1.450 0.020
AXF C4 C17 single 1.500 0.020
AXF H4 C4 single 1.099 0.020
AXF S1 C38 single 1.762 0.020
AXF C8 N6 single 1.450 0.020
AXF HN6 N6 single 1.010 0.020
AXF C11 C8 single 1.524 0.020
AXF H81 C8 single 1.092 0.020
AXF H82 C8 single 1.092 0.020
AXF C14 C11 single 1.524 0.020
AXF H111 C11 single 1.092 0.020
AXF H112 C11 single 1.092 0.020
AXF H141 C14 single 1.092 0.020
AXF H142 C14 single 1.092 0.020
AXF N18 C17 single 1.330 0.020
AXF C17 O76 double 1.220 0.020
AXF C20 N18 single 1.450 0.020
AXF H18 N18 single 1.010 0.020
AXF C22 C20 single 1.500 0.020
AXF C72 C20 single 1.524 0.020
AXF H20 C20 single 1.099 0.020
AXF N23 C22 single 1.330 0.020
AXF O71 C22 double 1.220 0.020
AXF C25 N23 single 1.450 0.020
AXF H23 N23 single 1.010 0.020
AXF C27 C25 single 1.524 0.020
AXF C41 C25 single 1.524 0.020
AXF H25 C25 single 1.099 0.020
AXF S30 C27 single 1.762 0.020
AXF H271 C27 single 1.092 0.020
AXF H272 C27 single 1.092 0.020
AXF C31 S30 single 1.762 0.020
AXF C34 C31 single 1.510 0.020
AXF H311 C31 single 1.092 0.020
AXF H312 C31 single 1.092 0.020
AXF C36 C34 double 1.330 0.020
AXF H34 C34 single 1.077 0.020
AXF C38 C36 single 1.510 0.020
AXF H36 C36 single 1.077 0.020
AXF H381 C38 single 1.092 0.020
AXF H382 C38 single 1.092 0.020
AXF O43 C41 single 1.432 0.020
AXF C45 C41 single 1.524 0.020
AXF H41 C41 single 1.099 0.020
AXF H43 O43 single 0.967 0.020
AXF C48 C45 single 1.524 0.020
AXF H451 C45 single 1.092 0.020
AXF H452 C45 single 1.092 0.020
AXF C50 C48 single 1.524 0.020
AXF C54 C48 single 1.500 0.020
AXF H48 C48 single 1.099 0.020
AXF H501 C50 single 1.059 0.020
AXF H502 C50 single 1.059 0.020
AXF H503 C50 single 1.059 0.020
AXF O55 C54 double 1.220 0.020
AXF N56 C54 single 1.330 0.020
AXF C58 N56 single 1.450 0.020
AXF H56 N56 single 1.010 0.020
AXF C61 C58 single 1.524 0.020
AXF H581 C58 single 1.092 0.020
AXF H582 C58 single 1.092 0.020
AXF C64 C61 single 1.524 0.020
AXF H611 C61 single 1.092 0.020
AXF H612 C61 single 1.092 0.020
AXF C67 C64 single 1.513 0.020
AXF H641 C64 single 1.092 0.020
AXF H642 C64 single 1.092 0.020
AXF H671 C67 single 1.059 0.020
AXF H672 C67 single 1.059 0.020
AXF H673 C67 single 1.059 0.020
AXF H721 C72 single 1.059 0.020
AXF H722 C72 single 1.059 0.020
AXF H723 C72 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
AXF O76 C17 C4 120.500 3.000
AXF O76 C17 N18 123.000 3.000
AXF C4 C17 N18 116.500 3.000
AXF C17 C4 H4 108.810 3.000
AXF C17 C4 N6 111.600 3.000
AXF C17 C4 C2 109.470 3.000
AXF H4 C4 N6 108.550 3.000
AXF H4 C4 C2 108.340 3.000
AXF N6 C4 C2 110.000 3.000
AXF C4 N6 HN6 118.500 3.000
AXF C4 N6 C8 120.000 3.000
AXF HN6 N6 C8 118.500 3.000
AXF N6 C8 H81 109.470 3.000
AXF N6 C8 H82 109.470 3.000
AXF N6 C8 C11 112.000 3.000
AXF H81 C8 H82 107.900 3.000
AXF H81 C8 C11 109.470 3.000
AXF H82 C8 C11 109.470 3.000
AXF C8 C11 H111 109.470 3.000
AXF C8 C11 H112 109.470 3.000
AXF C8 C11 C14 111.000 3.000
AXF H111 C11 H112 107.900 3.000
AXF H111 C11 C14 109.470 3.000
AXF H112 C11 C14 109.470 3.000
AXF C11 C14 H141 109.470 3.000
AXF C11 C14 H142 109.470 3.000
AXF C11 C14 C2 111.000 3.000
AXF H141 C14 H142 107.900 3.000
AXF H141 C14 C2 109.470 3.000
AXF H142 C14 C2 109.470 3.000
AXF C14 C2 H2 108.340 3.000
AXF C14 C2 C4 111.000 3.000
AXF C14 C2 S1 109.500 3.000
AXF C4 C2 S1 109.500 3.000
AXF H2 C2 C4 108.340 3.000
AXF H2 C2 S1 109.500 3.000
AXF C17 N18 H18 120.000 3.000
AXF C17 N18 C20 121.500 3.000
AXF H18 N18 C20 118.500 3.000
AXF N18 C20 H20 108.550 3.000
AXF N18 C20 C72 110.000 3.000
AXF N18 C20 C22 111.600 3.000
AXF H20 C20 C72 108.340 3.000
AXF H20 C20 C22 108.810 3.000
AXF C72 C20 C22 109.470 3.000
AXF C20 C72 H723 109.470 3.000
AXF C20 C72 H722 109.470 3.000
AXF C20 C72 H721 109.470 3.000
AXF H723 C72 H722 109.470 3.000
AXF H723 C72 H721 109.470 3.000
AXF H722 C72 H721 109.470 3.000
AXF C20 C22 O71 120.500 3.000
AXF C20 C22 N23 116.500 3.000
AXF O71 C22 N23 123.000 3.000
AXF C22 N23 H23 120.000 3.000
AXF C22 N23 C25 121.500 3.000
AXF H23 N23 C25 118.500 3.000
AXF N23 C25 H25 108.550 3.000
AXF N23 C25 C27 110.000 3.000
AXF N23 C25 C41 110.000 3.000
AXF H25 C25 C27 108.340 3.000
AXF H25 C25 C41 108.340 3.000
AXF C27 C25 C41 111.000 3.000
AXF C25 C27 H271 109.470 3.000
AXF C25 C27 H272 109.470 3.000
AXF C25 C27 S30 109.500 3.000
AXF H271 C27 H272 107.900 3.000
AXF H271 C27 S30 109.500 3.000
AXF H272 C27 S30 109.500 3.000
AXF C27 S30 C31 99.980 3.000
AXF S30 C31 H311 109.500 3.000
AXF S30 C31 H312 109.500 3.000
AXF S30 C31 C34 109.500 3.000
AXF H311 C31 H312 107.900 3.000
AXF H311 C31 C34 109.470 3.000
AXF H312 C31 C34 109.470 3.000
AXF C31 C34 H34 120.000 3.000
AXF C31 C34 C36 120.000 3.000
AXF H34 C34 C36 120.000 3.000
AXF C34 C36 H36 120.000 3.000
AXF C34 C36 C38 120.000 3.000
AXF H36 C36 C38 120.000 3.000
AXF C36 C38 H382 109.470 3.000
AXF C36 C38 H381 109.470 3.000
AXF C36 C38 S1 109.500 3.000
AXF H382 C38 H381 107.900 3.000
AXF H382 C38 S1 109.500 3.000
AXF H381 C38 S1 109.500 3.000
AXF C38 S1 C2 99.949 3.000
AXF C25 C41 H41 108.340 3.000
AXF C25 C41 O43 109.470 3.000
AXF C25 C41 C45 111.000 3.000
AXF H41 C41 O43 109.470 3.000
AXF H41 C41 C45 108.340 3.000
AXF O43 C41 C45 109.470 3.000
AXF C41 O43 H43 109.470 3.000
AXF C41 C45 H451 109.470 3.000
AXF C41 C45 H452 109.470 3.000
AXF C41 C45 C48 111.000 3.000
AXF H451 C45 H452 107.900 3.000
AXF H451 C45 C48 109.470 3.000
AXF H452 C45 C48 109.470 3.000
AXF C45 C48 H48 108.340 3.000
AXF C45 C48 C50 111.000 3.000
AXF C45 C48 C54 109.470 3.000
AXF H48 C48 C50 108.340 3.000
AXF H48 C48 C54 108.810 3.000
AXF C50 C48 C54 109.470 3.000
AXF C48 C50 H503 109.470 3.000
AXF C48 C50 H502 109.470 3.000
AXF C48 C50 H501 109.470 3.000
AXF H503 C50 H502 109.470 3.000
AXF H503 C50 H501 109.470 3.000
AXF H502 C50 H501 109.470 3.000
AXF C48 C54 O55 120.500 3.000
AXF C48 C54 N56 116.500 3.000
AXF O55 C54 N56 123.000 3.000
AXF C54 N56 H56 120.000 3.000
AXF C54 N56 C58 121.500 3.000
AXF H56 N56 C58 118.500 3.000
AXF N56 C58 H581 109.470 3.000
AXF N56 C58 H582 109.470 3.000
AXF N56 C58 C61 112.000 3.000
AXF H581 C58 H582 107.900 3.000
AXF H581 C58 C61 109.470 3.000
AXF H582 C58 C61 109.470 3.000
AXF C58 C61 H611 109.470 3.000
AXF C58 C61 H612 109.470 3.000
AXF C58 C61 C64 111.000 3.000
AXF H611 C61 H612 107.900 3.000
AXF H611 C61 C64 109.470 3.000
AXF H612 C61 C64 109.470 3.000
AXF C61 C64 H641 109.470 3.000
AXF C61 C64 H642 109.470 3.000
AXF C61 C64 C67 111.000 3.000
AXF H641 C64 H642 107.900 3.000
AXF H641 C64 C67 109.470 3.000
AXF H642 C64 C67 109.470 3.000
AXF C64 C67 H673 109.470 3.000
AXF C64 C67 H672 109.470 3.000
AXF C64 C67 H671 109.470 3.000
AXF H673 C67 H672 109.470 3.000
AXF H673 C67 H671 109.470 3.000
AXF H672 C67 H671 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
AXF var_1 O76 C17 C4 N6 44.837 20.000 3
AXF var_2 C17 C4 N6 C8 180.000 20.000 3
AXF var_3 C4 N6 C8 C11 60.000 20.000 3
AXF var_4 N6 C8 C11 C14 -60.000 20.000 3
AXF var_5 C8 C11 C14 C2 60.000 20.000 3
AXF var_6 C11 C14 C2 C4 -60.000 20.000 3
AXF var_7 C14 C2 C4 C17 180.000 20.000 3
AXF var_8 C14 C2 S1 C38 86.951 20.000 1
AXF CONST_1 O76 C17 N18 C20 0.000 0.000 0
AXF var_9 C17 N18 C20 C22 58.596 20.000 3
AXF var_10 N18 C20 C72 H721 60.020 20.000 3
AXF var_11 N18 C20 C22 N23 83.994 20.000 3
AXF CONST_2 C20 C22 N23 C25 180.000 0.000 0
AXF var_12 C22 N23 C25 C41 -168.662 20.000 3
AXF var_13 N23 C25 C27 S30 112.867 20.000 3
AXF var_14 C25 C27 S30 C31 -163.491 20.000 1
AXF var_15 C27 S30 C31 C34 77.083 20.000 1
AXF var_16 S30 C31 C34 C36 -122.079 20.000 1
AXF CONST_3 C31 C34 C36 C38 179.798 0.000 0
AXF var_17 C34 C36 C38 S1 -134.240 20.000 1
AXF var_18 C36 C38 S1 C2 125.981 20.000 1
AXF var_19 N23 C25 C41 C45 59.859 20.000 3
AXF var_20 C25 C41 O43 H43 60.071 20.000 1
AXF var_21 C25 C41 C45 C48 174.449 20.000 3
AXF var_22 C41 C45 C48 C54 -66.690 20.000 3
AXF var_23 C45 C48 C50 H501 62.354 20.000 3
AXF var_24 C45 C48 C54 N56 179.991 20.000 3
AXF CONST_4 C48 C54 N56 C58 180.000 0.000 0
AXF var_25 C54 N56 C58 C61 179.994 20.000 3
AXF var_26 N56 C58 C61 C64 -179.986 20.000 3
AXF var_27 C58 C61 C64 C67 180.000 20.000 3
AXF var_28 C61 C64 C67 H671 60.042 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
AXF chir_01 C2 C4 S1 C14 negativ
AXF chir_02 C4 C2 N6 C17 negativ
AXF chir_03 C20 N18 C22 C72 positiv
AXF chir_04 C25 N23 C27 C41 negativ
AXF chir_05 C41 C25 O43 C45 negativ
AXF chir_06 C48 C45 C50 C54 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
AXF plan-1 N6 0.020
AXF plan-1 C4 0.020
AXF plan-1 C8 0.020
AXF plan-1 HN6 0.020
AXF plan-2 C17 0.020
AXF plan-2 C4 0.020
AXF plan-2 N18 0.020
AXF plan-2 O76 0.020
AXF plan-2 H18 0.020
AXF plan-3 N18 0.020
AXF plan-3 C17 0.020
AXF plan-3 C20 0.020
AXF plan-3 H18 0.020
AXF plan-4 C22 0.020
AXF plan-4 C20 0.020
AXF plan-4 N23 0.020
AXF plan-4 O71 0.020
AXF plan-4 H23 0.020
AXF plan-5 N23 0.020
AXF plan-5 C22 0.020
AXF plan-5 C25 0.020
AXF plan-5 H23 0.020
AXF plan-6 C34 0.020
AXF plan-6 C31 0.020
AXF plan-6 C36 0.020
AXF plan-6 H34 0.020
AXF plan-6 C38 0.020
AXF plan-6 H36 0.020
AXF plan-7 C54 0.020
AXF plan-7 C48 0.020
AXF plan-7 O55 0.020
AXF plan-7 N56 0.020
AXF plan-7 H56 0.020
AXF plan-8 N56 0.020
AXF plan-8 C54 0.020
AXF plan-8 C58 0.020
AXF plan-8 H56 0.020
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