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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
C41 C41 'ALISKIREN ' non-polymer 92 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C41
#
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
C41 O38 O O 0.000 0.000 0.000 0.000
C41 C37 C C 0.000 -0.055 -0.144 1.203
C41 N39 N NH2 0.000 1.074 -0.104 1.939
C41 H392 H H 0.000 1.970 0.047 1.491
C41 H391 H H 0.000 1.033 -0.223 2.944
C41 C34 C CT 0.000 -1.385 -0.367 1.875
C41 C35 C CH3 0.000 -1.640 0.754 2.885
C41 H353 H H 0.000 -0.872 0.756 3.615
C41 H352 H H 0.000 -1.651 1.688 2.383
C41 H351 H H 0.000 -2.575 0.599 3.359
C41 C36 C CH3 0.000 -1.369 -1.713 2.602
C41 H363 H H 0.000 -0.600 -1.713 3.331
C41 H362 H H 0.000 -2.303 -1.871 3.076
C41 H361 H H 0.000 -1.192 -2.491 1.904
C41 C33 C CH2 0.000 -2.495 -0.369 0.822
C41 H331 H H 0.000 -2.311 -1.168 0.102
C41 H332 H H 0.000 -2.505 0.592 0.303
C41 N32 N NH1 0.000 -3.787 -0.586 1.477
C41 H32 H H 0.000 -3.833 -0.706 2.478
C41 C30 C C 0.000 -4.916 -0.625 0.741
C41 O31 O O 0.000 -4.868 -0.428 -0.454
C41 C26 C CH1 0.000 -6.238 -0.917 1.404
C41 H26 H H 0.000 -6.331 -0.313 2.318
C41 C27 C CH1 0.000 -6.311 -2.402 1.765
C41 H27 H H 0.000 -7.270 -2.613 2.260
C41 C29 C CH3 0.000 -5.161 -2.754 2.711
C41 H293 H H 0.000 -5.296 -3.737 3.084
C41 H292 H H 0.000 -4.241 -2.700 2.187
C41 H291 H H 0.000 -5.145 -2.070 3.520
C41 C28 C CH3 0.000 -6.199 -3.243 0.492
C41 H283 H H 0.000 -6.153 -4.270 0.748
C41 H282 H H 0.000 -7.045 -3.070 -0.123
C41 H281 H H 0.000 -5.320 -2.972 -0.035
C41 C25 C CH2 0.000 -7.377 -0.568 0.445
C41 H251 H H 0.000 -7.349 -1.242 -0.414
C41 H252 H H 0.000 -7.261 0.462 0.102
C41 C23 C CH1 0.000 -8.717 -0.719 1.169
C41 H23 H H 0.000 -8.687 -0.161 2.115
C41 O24 O OH1 0.000 -8.960 -2.102 1.439
C41 H24 H H 0.000 -8.913 -2.603 0.614
C41 C21 C CH1 0.000 -9.839 -0.167 0.286
C41 H21 H H 0.000 -9.652 0.896 0.079
C41 N22 N NH2 0.000 -9.879 -0.913 -0.978
C41 H222 H H 0.000 -10.715 -1.418 -1.248
C41 H221 H H 0.000 -9.071 -0.929 -1.589
C41 C20 C CH2 0.000 -11.178 -0.318 1.011
C41 H201 H H 0.000 -11.111 0.145 1.997
C41 H202 H H 0.000 -11.413 -1.379 1.122
C41 C16 C CH1 0.000 -12.278 0.368 0.196
C41 H16 H H 0.000 -11.977 1.401 -0.028
C41 C17 C CH1 0.000 -12.494 -0.395 -1.112
C41 H17 H H 0.000 -11.534 -0.506 -1.634
C41 C19 C CH3 0.000 -13.471 0.380 -1.999
C41 H193 H H 0.000 -13.643 -0.161 -2.893
C41 H192 H H 0.000 -14.388 0.512 -1.485
C41 H191 H H 0.000 -13.061 1.328 -2.235
C41 C18 C CH3 0.000 -13.071 -1.778 -0.806
C41 H183 H H 0.000 -13.205 -2.314 -1.711
C41 H182 H H 0.000 -12.404 -2.310 -0.179
C41 H181 H H 0.000 -14.005 -1.673 -0.318
C41 C15 C CH2 0.000 -13.578 0.378 1.002
C41 H151 H H 0.000 -13.364 0.663 2.034
C41 H152 H H 0.000 -14.023 -0.619 0.986
C41 C9 C CR6 0.000 -14.538 1.368 0.395
C41 C8 C CR16 0.000 -15.754 0.935 -0.100
C41 H8 H H 0.000 -16.016 -0.115 -0.051
C41 C10 C CR16 0.000 -14.200 2.708 0.334
C41 H10 H H 0.000 -13.246 3.043 0.722
C41 C11 C CR16 0.000 -15.078 3.619 -0.222
C41 H11 H H 0.000 -14.813 4.669 -0.264
C41 C12 C CR6 0.000 -16.296 3.192 -0.725
C41 O13 O O2 0.000 -17.158 4.087 -1.277
C41 C14 C CH3 0.000 -16.740 5.454 -1.312
C41 H143 H H 0.000 -15.846 5.536 -1.874
C41 H142 H H 0.000 -17.496 6.043 -1.762
C41 H141 H H 0.000 -16.568 5.796 -0.324
C41 C7 C CR6 0.000 -16.638 1.844 -0.657
C41 O6 O O2 0.000 -17.836 1.420 -1.145
C41 C5 C CH2 0.000 -18.117 0.023 -1.047
C41 H5C1 H H 0.000 -18.101 -0.279 0.002
C41 H5C2 H H 0.000 -17.359 -0.539 -1.598
C41 C4 C CH2 0.000 -19.498 -0.262 -1.642
C41 H4C1 H H 0.000 -19.512 0.041 -2.691
C41 H4C2 H H 0.000 -20.254 0.302 -1.092
C41 C3 C CH2 0.000 -19.798 -1.758 -1.538
C41 H3C1 H H 0.000 -19.783 -2.060 -0.488
C41 H3C2 H H 0.000 -19.041 -2.320 -2.088
C41 O2 O O2 0.000 -21.088 -2.024 -2.093
C41 C1 C CH3 0.000 -21.469 -3.400 -2.045
C41 H1C3 H H 0.000 -21.489 -3.727 -1.038
C41 H1C2 H H 0.000 -22.431 -3.516 -2.473
C41 H1C1 H H 0.000 -20.769 -3.980 -2.590
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
C41 O38 n/a C37 START
C41 C37 O38 C34 .
C41 N39 C37 H391 .
C41 H392 N39 . .
C41 H391 N39 . .
C41 C34 C37 C33 .
C41 C35 C34 H351 .
C41 H353 C35 . .
C41 H352 C35 . .
C41 H351 C35 . .
C41 C36 C34 H361 .
C41 H363 C36 . .
C41 H362 C36 . .
C41 H361 C36 . .
C41 C33 C34 N32 .
C41 H331 C33 . .
C41 H332 C33 . .
C41 N32 C33 C30 .
C41 H32 N32 . .
C41 C30 N32 C26 .
C41 O31 C30 . .
C41 C26 C30 C25 .
C41 H26 C26 . .
C41 C27 C26 C28 .
C41 H27 C27 . .
C41 C29 C27 H291 .
C41 H293 C29 . .
C41 H292 C29 . .
C41 H291 C29 . .
C41 C28 C27 H281 .
C41 H283 C28 . .
C41 H282 C28 . .
C41 H281 C28 . .
C41 C25 C26 C23 .
C41 H251 C25 . .
C41 H252 C25 . .
C41 C23 C25 C21 .
C41 H23 C23 . .
C41 O24 C23 H24 .
C41 H24 O24 . .
C41 C21 C23 C20 .
C41 H21 C21 . .
C41 N22 C21 H221 .
C41 H222 N22 . .
C41 H221 N22 . .
C41 C20 C21 C16 .
C41 H201 C20 . .
C41 H202 C20 . .
C41 C16 C20 C15 .
C41 H16 C16 . .
C41 C17 C16 C18 .
C41 H17 C17 . .
C41 C19 C17 H191 .
C41 H193 C19 . .
C41 H192 C19 . .
C41 H191 C19 . .
C41 C18 C17 H181 .
C41 H183 C18 . .
C41 H182 C18 . .
C41 H181 C18 . .
C41 C15 C16 C9 .
C41 H151 C15 . .
C41 H152 C15 . .
C41 C9 C15 C10 .
C41 C8 C9 H8 .
C41 H8 C8 . .
C41 C10 C9 C11 .
C41 H10 C10 . .
C41 C11 C10 C12 .
C41 H11 C11 . .
C41 C12 C11 C7 .
C41 O13 C12 C14 .
C41 C14 O13 H141 .
C41 H143 C14 . .
C41 H142 C14 . .
C41 H141 C14 . .
C41 C7 C12 O6 .
C41 O6 C7 C5 .
C41 C5 O6 C4 .
C41 H5C1 C5 . .
C41 H5C2 C5 . .
C41 C4 C5 C3 .
C41 H4C1 C4 . .
C41 H4C2 C4 . .
C41 C3 C4 O2 .
C41 H3C1 C3 . .
C41 H3C2 C3 . .
C41 O2 C3 C1 .
C41 C1 O2 H1C1 .
C41 H1C3 C1 . .
C41 H1C2 C1 . .
C41 H1C1 C1 . END
C41 C7 C8 . 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
C41 C1 O2 single 1.426 0.020
C41 O2 C3 single 1.426 0.020
C41 C3 C4 single 1.524 0.020
C41 C4 C5 single 1.524 0.020
C41 C5 O6 single 1.426 0.020
C41 O6 C7 single 1.370 0.020
C41 C7 C8 single 1.390 0.020
C41 C8 C9 double 1.390 0.020
C41 C10 C9 single 1.390 0.020
C41 C11 C10 double 1.390 0.020
C41 C7 C12 double 1.487 0.020
C41 C12 C11 single 1.390 0.020
C41 O13 C12 single 1.370 0.020
C41 C14 O13 single 1.426 0.020
C41 C9 C15 single 1.511 0.020
C41 C15 C16 single 1.524 0.020
C41 C17 C16 single 1.524 0.020
C41 C18 C17 single 1.524 0.020
C41 C19 C17 single 1.524 0.020
C41 C16 C20 single 1.524 0.020
C41 C20 C21 single 1.524 0.020
C41 N22 C21 single 1.450 0.020
C41 C21 C23 single 1.524 0.020
C41 O24 C23 single 1.432 0.020
C41 C23 C25 single 1.524 0.020
C41 C25 C26 single 1.524 0.020
C41 C27 C26 single 1.524 0.020
C41 C28 C27 single 1.524 0.020
C41 C29 C27 single 1.524 0.020
C41 C26 C30 single 1.500 0.020
C41 O31 C30 double 1.220 0.020
C41 C30 N32 single 1.330 0.020
C41 N32 C33 single 1.450 0.020
C41 C33 C34 single 1.524 0.020
C41 C35 C34 single 1.524 0.020
C41 C36 C34 single 1.524 0.020
C41 C34 C37 single 1.507 0.020
C41 C37 O38 double 1.220 0.020
C41 N39 C37 single 1.332 0.020
C41 H1C1 C1 single 1.059 0.020
C41 H1C2 C1 single 1.059 0.020
C41 H1C3 C1 single 1.059 0.020
C41 H3C1 C3 single 1.092 0.020
C41 H3C2 C3 single 1.092 0.020
C41 H4C1 C4 single 1.092 0.020
C41 H4C2 C4 single 1.092 0.020
C41 H5C1 C5 single 1.092 0.020
C41 H5C2 C5 single 1.092 0.020
C41 H8 C8 single 1.083 0.020
C41 H10 C10 single 1.083 0.020
C41 H151 C15 single 1.092 0.020
C41 H152 C15 single 1.092 0.020
C41 H11 C11 single 1.083 0.020
C41 H141 C14 single 1.059 0.020
C41 H142 C14 single 1.059 0.020
C41 H143 C14 single 1.059 0.020
C41 H16 C16 single 1.099 0.020
C41 H17 C17 single 1.099 0.020
C41 H201 C20 single 1.092 0.020
C41 H202 C20 single 1.092 0.020
C41 H181 C18 single 1.059 0.020
C41 H182 C18 single 1.059 0.020
C41 H183 C18 single 1.059 0.020
C41 H191 C19 single 1.059 0.020
C41 H192 C19 single 1.059 0.020
C41 H193 C19 single 1.059 0.020
C41 H21 C21 single 1.099 0.020
C41 H221 N22 single 1.010 0.020
C41 H222 N22 single 1.010 0.020
C41 H23 C23 single 1.099 0.020
C41 H24 O24 single 0.967 0.020
C41 H251 C25 single 1.092 0.020
C41 H252 C25 single 1.092 0.020
C41 H26 C26 single 1.099 0.020
C41 H27 C27 single 1.099 0.020
C41 H281 C28 single 1.059 0.020
C41 H282 C28 single 1.059 0.020
C41 H283 C28 single 1.059 0.020
C41 H291 C29 single 1.059 0.020
C41 H292 C29 single 1.059 0.020
C41 H293 C29 single 1.059 0.020
C41 H32 N32 single 1.010 0.020
C41 H331 C33 single 1.092 0.020
C41 H332 C33 single 1.092 0.020
C41 H351 C35 single 1.059 0.020
C41 H352 C35 single 1.059 0.020
C41 H353 C35 single 1.059 0.020
C41 H361 C36 single 1.059 0.020
C41 H362 C36 single 1.059 0.020
C41 H363 C36 single 1.059 0.020
C41 H391 N39 single 1.010 0.020
C41 H392 N39 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
C41 O38 C37 N39 123.000 3.000
C41 O38 C37 C34 120.500 3.000
C41 N39 C37 C34 120.000 3.000
C41 C37 N39 H392 120.000 3.000
C41 C37 N39 H391 120.000 3.000
C41 H392 N39 H391 120.000 3.000
C41 C37 C34 C35 109.470 3.000
C41 C37 C34 C36 109.470 3.000
C41 C37 C34 C33 109.470 3.000
C41 C35 C34 C36 111.000 3.000
C41 C35 C34 C33 111.000 3.000
C41 C36 C34 C33 111.000 3.000
C41 C34 C35 H353 109.470 3.000
C41 C34 C35 H352 109.470 3.000
C41 C34 C35 H351 109.470 3.000
C41 H353 C35 H352 109.470 3.000
C41 H353 C35 H351 109.470 3.000
C41 H352 C35 H351 109.470 3.000
C41 C34 C36 H363 109.470 3.000
C41 C34 C36 H362 109.470 3.000
C41 C34 C36 H361 109.470 3.000
C41 H363 C36 H362 109.470 3.000
C41 H363 C36 H361 109.470 3.000
C41 H362 C36 H361 109.470 3.000
C41 C34 C33 H331 109.470 3.000
C41 C34 C33 H332 109.470 3.000
C41 C34 C33 N32 109.500 3.000
C41 H331 C33 H332 107.900 3.000
C41 H331 C33 N32 109.470 3.000
C41 H332 C33 N32 109.470 3.000
C41 C33 N32 H32 118.500 3.000
C41 C33 N32 C30 121.500 3.000
C41 H32 N32 C30 120.000 3.000
C41 N32 C30 O31 123.000 3.000
C41 N32 C30 C26 116.500 3.000
C41 O31 C30 C26 120.500 3.000
C41 C30 C26 H26 108.810 3.000
C41 C30 C26 C27 109.470 3.000
C41 C30 C26 C25 109.470 3.000
C41 H26 C26 C27 108.340 3.000
C41 H26 C26 C25 108.340 3.000
C41 C27 C26 C25 111.000 3.000
C41 C26 C27 H27 108.340 3.000
C41 C26 C27 C29 111.000 3.000
C41 C26 C27 C28 111.000 3.000
C41 H27 C27 C29 108.340 3.000
C41 H27 C27 C28 108.340 3.000
C41 C29 C27 C28 111.000 3.000
C41 C27 C29 H293 109.470 3.000
C41 C27 C29 H292 109.470 3.000
C41 C27 C29 H291 109.470 3.000
C41 H293 C29 H292 109.470 3.000
C41 H293 C29 H291 109.470 3.000
C41 H292 C29 H291 109.470 3.000
C41 C27 C28 H283 109.470 3.000
C41 C27 C28 H282 109.470 3.000
C41 C27 C28 H281 109.470 3.000
C41 H283 C28 H282 109.470 3.000
C41 H283 C28 H281 109.470 3.000
C41 H282 C28 H281 109.470 3.000
C41 C26 C25 H251 109.470 3.000
C41 C26 C25 H252 109.470 3.000
C41 C26 C25 C23 111.000 3.000
C41 H251 C25 H252 107.900 3.000
C41 H251 C25 C23 109.470 3.000
C41 H252 C25 C23 109.470 3.000
C41 C25 C23 H23 108.340 3.000
C41 C25 C23 O24 109.470 3.000
C41 C25 C23 C21 111.000 3.000
C41 H23 C23 O24 109.470 3.000
C41 H23 C23 C21 108.340 3.000
C41 O24 C23 C21 109.470 3.000
C41 C23 O24 H24 109.470 3.000
C41 C23 C21 H21 108.340 3.000
C41 C23 C21 N22 109.470 3.000
C41 C23 C21 C20 111.000 3.000
C41 H21 C21 N22 109.470 3.000
C41 H21 C21 C20 108.340 3.000
C41 N22 C21 C20 109.470 3.000
C41 C21 N22 H222 120.000 3.000
C41 C21 N22 H221 120.000 3.000
C41 H222 N22 H221 120.000 3.000
C41 C21 C20 H201 109.470 3.000
C41 C21 C20 H202 109.470 3.000
C41 C21 C20 C16 111.000 3.000
C41 H201 C20 H202 107.900 3.000
C41 H201 C20 C16 109.470 3.000
C41 H202 C20 C16 109.470 3.000
C41 C20 C16 H16 108.340 3.000
C41 C20 C16 C17 111.000 3.000
C41 C20 C16 C15 109.470 3.000
C41 H16 C16 C17 108.340 3.000
C41 H16 C16 C15 108.340 3.000
C41 C17 C16 C15 111.000 3.000
C41 C16 C17 H17 108.340 3.000
C41 C16 C17 C19 111.000 3.000
C41 C16 C17 C18 111.000 3.000
C41 H17 C17 C19 108.340 3.000
C41 H17 C17 C18 108.340 3.000
C41 C19 C17 C18 111.000 3.000
C41 C17 C19 H193 109.470 3.000
C41 C17 C19 H192 109.470 3.000
C41 C17 C19 H191 109.470 3.000
C41 H193 C19 H192 109.470 3.000
C41 H193 C19 H191 109.470 3.000
C41 H192 C19 H191 109.470 3.000
C41 C17 C18 H183 109.470 3.000
C41 C17 C18 H182 109.470 3.000
C41 C17 C18 H181 109.470 3.000
C41 H183 C18 H182 109.470 3.000
C41 H183 C18 H181 109.470 3.000
C41 H182 C18 H181 109.470 3.000
C41 C16 C15 H151 109.470 3.000
C41 C16 C15 H152 109.470 3.000
C41 C16 C15 C9 109.470 3.000
C41 H151 C15 H152 107.900 3.000
C41 H151 C15 C9 109.470 3.000
C41 H152 C15 C9 109.470 3.000
C41 C15 C9 C8 120.000 3.000
C41 C15 C9 C10 120.000 3.000
C41 C8 C9 C10 120.000 3.000
C41 C9 C8 H8 120.000 3.000
C41 C9 C8 C7 120.000 3.000
C41 H8 C8 C7 120.000 3.000
C41 C9 C10 H10 120.000 3.000
C41 C9 C10 C11 120.000 3.000
C41 H10 C10 C11 120.000 3.000
C41 C10 C11 H11 120.000 3.000
C41 C10 C11 C12 120.000 3.000
C41 H11 C11 C12 120.000 3.000
C41 C11 C12 O13 120.000 3.000
C41 C11 C12 C7 120.000 3.000
C41 O13 C12 C7 120.000 3.000
C41 C12 O13 C14 120.000 3.000
C41 O13 C14 H143 109.470 3.000
C41 O13 C14 H142 109.470 3.000
C41 O13 C14 H141 109.470 3.000
C41 H143 C14 H142 109.470 3.000
C41 H143 C14 H141 109.470 3.000
C41 H142 C14 H141 109.470 3.000
C41 C12 C7 O6 120.000 3.000
C41 C12 C7 C8 120.000 3.000
C41 O6 C7 C8 120.000 3.000
C41 C7 O6 C5 120.000 3.000
C41 O6 C5 H5C1 109.470 3.000
C41 O6 C5 H5C2 109.470 3.000
C41 O6 C5 C4 109.470 3.000
C41 H5C1 C5 H5C2 107.900 3.000
C41 H5C1 C5 C4 109.470 3.000
C41 H5C2 C5 C4 109.470 3.000
C41 C5 C4 H4C1 109.470 3.000
C41 C5 C4 H4C2 109.470 3.000
C41 C5 C4 C3 111.000 3.000
C41 H4C1 C4 H4C2 107.900 3.000
C41 H4C1 C4 C3 109.470 3.000
C41 H4C2 C4 C3 109.470 3.000
C41 C4 C3 H3C1 109.470 3.000
C41 C4 C3 H3C2 109.470 3.000
C41 C4 C3 O2 109.470 3.000
C41 H3C1 C3 H3C2 107.900 3.000
C41 H3C1 C3 O2 109.470 3.000
C41 H3C2 C3 O2 109.470 3.000
C41 C3 O2 C1 111.800 3.000
C41 O2 C1 H1C3 109.470 3.000
C41 O2 C1 H1C2 109.470 3.000
C41 O2 C1 H1C1 109.470 3.000
C41 H1C3 C1 H1C2 109.470 3.000
C41 H1C3 C1 H1C1 109.470 3.000
C41 H1C2 C1 H1C1 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
C41 CONST_1 O38 C37 N39 H391 180.000 0.000 0
C41 var_1 O38 C37 C34 C33 0.020 20.000 1
C41 var_2 C37 C34 C35 H351 -179.991 20.000 1
C41 var_3 C37 C34 C36 H361 -60.045 20.000 1
C41 var_4 C37 C34 C33 N32 179.989 20.000 1
C41 var_5 C34 C33 N32 C30 179.963 20.000 3
C41 CONST_2 C33 N32 C30 C26 180.000 0.000 0
C41 var_6 N32 C30 C26 C25 166.123 20.000 3
C41 var_7 C30 C26 C27 C28 -60.670 20.000 3
C41 var_8 C26 C27 C29 H291 51.032 20.000 3
C41 var_9 C26 C27 C28 H281 54.483 20.000 3
C41 var_10 C30 C26 C25 C23 -173.880 20.000 3
C41 var_11 C26 C25 C23 C21 171.346 20.000 3
C41 var_12 C25 C23 O24 H24 -55.313 20.000 1
C41 var_13 C25 C23 C21 C20 -179.996 20.000 3
C41 var_14 C23 C21 N22 H221 -59.708 20.000 1
C41 var_15 C23 C21 C20 C16 173.969 20.000 3
C41 var_16 C21 C20 C16 C15 -172.658 20.000 3
C41 var_17 C20 C16 C17 C18 66.710 20.000 3
C41 var_18 C16 C17 C19 H191 61.631 20.000 3
C41 var_19 C16 C17 C18 H181 60.985 20.000 3
C41 var_20 C20 C16 C15 C9 164.221 20.000 3
C41 var_21 C16 C15 C9 C10 -61.411 20.000 2
C41 CONST_3 C15 C9 C8 C7 180.000 0.000 0
C41 CONST_4 C15 C9 C10 C11 180.000 0.000 0
C41 CONST_5 C9 C10 C11 C12 0.000 0.000 0
C41 CONST_6 C10 C11 C12 C7 0.000 0.000 0
C41 var_22 C11 C12 O13 C14 0.297 20.000 1
C41 var_23 C12 O13 C14 H141 -59.988 20.000 1
C41 CONST_7 C11 C12 C7 O6 180.000 0.000 0
C41 CONST_8 C12 C7 C8 C9 0.000 0.000 0
C41 var_24 C12 C7 O6 C5 179.698 20.000 1
C41 var_25 C7 O6 C5 C4 179.972 20.000 1
C41 var_26 O6 C5 C4 C3 -179.990 20.000 3
C41 var_27 C5 C4 C3 O2 179.990 20.000 3
C41 var_28 C4 C3 O2 C1 179.986 20.000 1
C41 var_29 C3 O2 C1 H1C1 -60.008 20.000 1
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
C41 chir_01 C16 C15 C17 C20 positiv
C41 chir_02 C17 C16 C18 C19 negativ
C41 chir_03 C21 C20 N22 C23 positiv
C41 chir_04 C23 C21 O24 C25 negativ
C41 chir_05 C26 C25 C27 C30 negativ
C41 chir_06 C27 C26 C28 C29 negativ
C41 chir_07 C34 C33 C35 C36 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
C41 plan-1 C7 0.020
C41 plan-1 O6 0.020
C41 plan-1 C8 0.020
C41 plan-1 C12 0.020
C41 plan-1 C9 0.020
C41 plan-1 C10 0.020
C41 plan-1 C11 0.020
C41 plan-1 H8 0.020
C41 plan-1 C15 0.020
C41 plan-1 H10 0.020
C41 plan-1 H11 0.020
C41 plan-1 O13 0.020
C41 plan-2 N22 0.020
C41 plan-2 C21 0.020
C41 plan-2 H221 0.020
C41 plan-2 H222 0.020
C41 plan-3 C30 0.020
C41 plan-3 C26 0.020
C41 plan-3 O31 0.020
C41 plan-3 N32 0.020
C41 plan-3 H32 0.020
C41 plan-4 N32 0.020
C41 plan-4 C30 0.020
C41 plan-4 C33 0.020
C41 plan-4 H32 0.020
C41 plan-5 C37 0.020
C41 plan-5 C34 0.020
C41 plan-5 O38 0.020
C41 plan-5 N39 0.020
C41 plan-5 H392 0.020
C41 plan-5 H391 0.020
C41 plan-6 N39 0.020
C41 plan-6 C37 0.020
C41 plan-6 H391 0.020
C41 plan-6 H392 0.020
# ------------------------------------------------------
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