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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
C44 C44 'N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1S' non-polymer 84 42 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C44
#
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
C44 O53 O OS 0.000 0.000 0.000 0.000
C44 S41 S ST 0.000 0.894 0.440 -1.038
C44 O52 O OS 0.000 1.947 1.311 -0.624
C44 N75 N NT 0.000 0.036 1.256 -2.192
C44 C45 C CH2 0.000 0.835 1.419 -3.457
C44 H451 H H 0.000 1.659 2.098 -3.228
C44 H452 H H 0.000 0.175 1.885 -4.192
C44 C44 C CH2 0.000 1.397 0.098 -4.030
C44 H441 H H 0.000 1.937 0.336 -4.949
C44 H442 H H 0.000 0.551 -0.551 -4.264
C44 C43 C CH2 0.000 2.342 -0.622 -3.050
C44 H431 H H 0.000 3.167 0.052 -2.809
C44 H432 H H 0.000 2.734 -1.514 -3.542
C44 C42 C CH2 0.000 1.614 -1.023 -1.762
C44 H422 H H 0.000 2.322 -1.468 -1.059
C44 H421 H H 0.000 0.827 -1.744 -1.989
C44 C12 C CR6 0.000 -1.301 0.959 -2.439
C44 C11 C CR16 0.000 -1.841 -0.369 -2.361
C44 H11 H H 0.000 -1.194 -1.195 -2.094
C44 C10 C CR6 0.000 -3.221 -0.610 -2.630
C44 N32 N NH1 0.000 -3.703 -1.906 -2.540
C44 H32 H H 0.000 -3.070 -2.620 -2.207
C44 C33 C CH2 0.000 -5.069 -2.316 -2.895
C44 H331 H H 0.000 -5.035 -3.314 -3.338
C44 H332 H H 0.000 -5.472 -1.610 -3.624
C44 C34 C CH3 0.000 -5.966 -2.338 -1.653
C44 H343 H H 0.000 -6.604 -1.491 -1.657
C44 H342 H H 0.000 -6.556 -3.220 -1.652
C44 H341 H H 0.000 -5.367 -2.319 -0.778
C44 C9 C CR16 0.000 -4.060 0.484 -2.983
C44 H9 H H 0.000 -5.109 0.313 -3.192
C44 C13 C CR16 0.000 -2.163 2.023 -2.790
C44 H13 H H 0.000 -1.768 3.029 -2.851
C44 C8 C CR6 0.000 -3.530 1.797 -3.063
C44 C1 C C 0.000 -4.358 2.944 -3.430
C44 O7 O O 0.000 -4.023 3.756 -4.295
C44 N2 N NH1 0.000 -5.531 3.063 -2.757
C44 H2 H H 0.000 -5.640 2.568 -1.884
C44 C3 C CH1 0.000 -6.640 3.876 -3.243
C44 H3 H H 0.000 -6.403 4.224 -4.258
C44 C5 C CH2 0.000 -7.915 2.988 -3.307
C44 H5C1 H H 0.000 -8.724 3.607 -3.698
C44 H5C2 H H 0.000 -8.151 2.684 -2.285
C44 C14 C CR6 0.000 -7.753 1.758 -4.176
C44 C19 C CR16 0.000 -8.257 0.529 -3.685
C44 H19 H H 0.000 -8.747 0.499 -2.720
C44 C18 C CR16 0.000 -8.129 -0.658 -4.440
C44 H18 H H 0.000 -8.519 -1.592 -4.053
C44 C17 C CR16 0.000 -7.490 -0.626 -5.700
C44 H17 H H 0.000 -7.389 -1.535 -6.279
C44 C16 C CR16 0.000 -6.981 0.595 -6.206
C44 H16 H H 0.000 -6.493 0.620 -7.172
C44 C15 C CR16 0.000 -7.112 1.786 -5.447
C44 H15 H H 0.000 -6.723 2.719 -5.835
C44 C4 C CH1 0.000 -6.753 5.101 -2.315
C44 H4 H H 0.000 -6.976 4.736 -1.303
C44 O82 O OH1 0.000 -7.839 5.901 -2.733
C44 H82 H H 0.000 -7.669 6.820 -2.487
C44 C6 C CH2 0.000 -5.512 5.984 -2.230
C44 H6C1 H H 0.000 -5.257 6.353 -3.225
C44 H6C2 H H 0.000 -4.677 5.403 -1.833
C44 N20 N NH1 0.000 -5.789 7.122 -1.338
C44 H20 H H 0.000 -6.522 7.065 -0.646
C44 C54 C CH1 0.000 -4.971 8.359 -1.472
C44 H54 H H 0.000 -5.430 9.133 -0.842
C44 C60 C CR6 0.000 -4.965 8.884 -2.940
C44 C70 C CR16 0.000 -6.155 8.826 -3.730
C44 H70 H H 0.000 -7.060 8.418 -3.297
C44 C69 C CR16 0.000 -6.177 9.293 -5.071
C44 H69 H H 0.000 -7.089 9.239 -5.653
C44 C68 C CR16 0.000 -5.003 9.826 -5.636
C44 H68 H H 0.000 -5.010 10.184 -6.658
C44 C67 C CR16 0.000 -3.813 9.897 -4.872
C44 H67 H H 0.000 -2.918 10.311 -5.320
C44 C59 C CR6 0.000 -3.772 9.435 -3.531
C44 C58 C CH2 0.000 -2.461 9.534 -2.756
C44 H581 H H 0.000 -2.048 10.527 -2.944
C44 H582 H H 0.000 -1.786 8.778 -3.163
C44 C57 C CH2 0.000 -2.620 9.319 -1.231
C44 H571 H H 0.000 -3.055 10.219 -0.791
C44 H572 H H 0.000 -1.634 9.142 -0.795
C44 C56 C CH2 0.000 -3.534 8.111 -0.945
C44 H562 H H 0.000 -3.565 7.946 0.134
C44 H561 H H 0.000 -3.112 7.232 -1.435
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
C44 O53 n/a S41 START
C44 S41 O53 N75 .
C44 O52 S41 . .
C44 N75 S41 C12 .
C44 C45 N75 C44 .
C44 H451 C45 . .
C44 H452 C45 . .
C44 C44 C45 C43 .
C44 H441 C44 . .
C44 H442 C44 . .
C44 C43 C44 C42 .
C44 H431 C43 . .
C44 H432 C43 . .
C44 C42 C43 H421 .
C44 H422 C42 . .
C44 H421 C42 . .
C44 C12 N75 C13 .
C44 C11 C12 C10 .
C44 H11 C11 . .
C44 C10 C11 C9 .
C44 N32 C10 C33 .
C44 H32 N32 . .
C44 C33 N32 C34 .
C44 H331 C33 . .
C44 H332 C33 . .
C44 C34 C33 H341 .
C44 H343 C34 . .
C44 H342 C34 . .
C44 H341 C34 . .
C44 C9 C10 H9 .
C44 H9 C9 . .
C44 C13 C12 C8 .
C44 H13 C13 . .
C44 C8 C13 C1 .
C44 C1 C8 N2 .
C44 O7 C1 . .
C44 N2 C1 C3 .
C44 H2 N2 . .
C44 C3 N2 C4 .
C44 H3 C3 . .
C44 C5 C3 C14 .
C44 H5C1 C5 . .
C44 H5C2 C5 . .
C44 C14 C5 C19 .
C44 C19 C14 C18 .
C44 H19 C19 . .
C44 C18 C19 C17 .
C44 H18 C18 . .
C44 C17 C18 C16 .
C44 H17 C17 . .
C44 C16 C17 C15 .
C44 H16 C16 . .
C44 C15 C16 H15 .
C44 H15 C15 . .
C44 C4 C3 C6 .
C44 H4 C4 . .
C44 O82 C4 H82 .
C44 H82 O82 . .
C44 C6 C4 N20 .
C44 H6C1 C6 . .
C44 H6C2 C6 . .
C44 N20 C6 C54 .
C44 H20 N20 . .
C44 C54 N20 C60 .
C44 H54 C54 . .
C44 C60 C54 C70 .
C44 C70 C60 C69 .
C44 H70 C70 . .
C44 C69 C70 C68 .
C44 H69 C69 . .
C44 C68 C69 C67 .
C44 H68 C68 . .
C44 C67 C68 C59 .
C44 H67 C67 . .
C44 C59 C67 C58 .
C44 C58 C59 C57 .
C44 H581 C58 . .
C44 H582 C58 . .
C44 C57 C58 C56 .
C44 H571 C57 . .
C44 H572 C57 . .
C44 C56 C57 H561 .
C44 H562 C56 . .
C44 H561 C56 . END
C44 C8 C9 . ADD
C44 C14 C15 . ADD
C44 S41 C42 . ADD
C44 C54 C56 . ADD
C44 C59 C60 . 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
C44 N2 C1 single 1.330 0.020
C44 O7 C1 double 1.220 0.020
C44 C1 C8 single 1.500 0.020
C44 C3 N2 single 1.450 0.020
C44 C4 C3 single 1.524 0.020
C44 C5 C3 single 1.524 0.020
C44 C6 C4 single 1.524 0.020
C44 O82 C4 single 1.432 0.020
C44 C14 C5 single 1.511 0.020
C44 N20 C6 single 1.450 0.020
C44 C8 C9 single 1.390 0.020
C44 C8 C13 double 1.390 0.020
C44 C9 C10 double 1.390 0.020
C44 C10 C11 single 1.390 0.020
C44 N32 C10 single 1.350 0.020
C44 C11 C12 double 1.390 0.020
C44 C13 C12 single 1.390 0.020
C44 C12 N75 single 1.405 0.020
C44 C14 C15 single 1.390 0.020
C44 C19 C14 double 1.390 0.020
C44 C15 C16 double 1.390 0.020
C44 C16 C17 single 1.390 0.020
C44 C17 C18 double 1.390 0.020
C44 C18 C19 single 1.390 0.020
C44 C54 N20 single 1.450 0.020
C44 C33 N32 single 1.450 0.020
C44 C34 C33 single 1.513 0.020
C44 S41 C42 single 1.662 0.020
C44 O52 S41 double 1.436 0.020
C44 S41 O53 double 1.436 0.020
C44 N75 S41 single 1.610 0.020
C44 C42 C43 single 1.524 0.020
C44 C43 C44 single 1.524 0.020
C44 C44 C45 single 1.524 0.020
C44 C45 N75 single 1.469 0.020
C44 C54 C56 single 1.524 0.020
C44 C60 C54 single 1.480 0.020
C44 C56 C57 single 1.524 0.020
C44 C57 C58 single 1.524 0.020
C44 C58 C59 single 1.511 0.020
C44 C59 C60 single 1.487 0.020
C44 C59 C67 double 1.390 0.020
C44 C70 C60 double 1.390 0.020
C44 C67 C68 single 1.390 0.020
C44 C68 C69 double 1.390 0.020
C44 C69 C70 single 1.390 0.020
C44 H2 N2 single 1.010 0.020
C44 H3 C3 single 1.099 0.020
C44 H4 C4 single 1.099 0.020
C44 H5C1 C5 single 1.092 0.020
C44 H5C2 C5 single 1.092 0.020
C44 H6C1 C6 single 1.092 0.020
C44 H6C2 C6 single 1.092 0.020
C44 H82 O82 single 0.967 0.020
C44 H20 N20 single 1.010 0.020
C44 H9 C9 single 1.083 0.020
C44 H13 C13 single 1.083 0.020
C44 H11 C11 single 1.083 0.020
C44 H32 N32 single 1.010 0.020
C44 H15 C15 single 1.083 0.020
C44 H19 C19 single 1.083 0.020
C44 H16 C16 single 1.083 0.020
C44 H17 C17 single 1.083 0.020
C44 H18 C18 single 1.083 0.020
C44 H54 C54 single 1.099 0.020
C44 H331 C33 single 1.092 0.020
C44 H332 C33 single 1.092 0.020
C44 H341 C34 single 1.059 0.020
C44 H342 C34 single 1.059 0.020
C44 H343 C34 single 1.059 0.020
C44 H421 C42 single 1.092 0.020
C44 H422 C42 single 1.092 0.020
C44 H431 C43 single 1.092 0.020
C44 H432 C43 single 1.092 0.020
C44 H441 C44 single 1.092 0.020
C44 H442 C44 single 1.092 0.020
C44 H451 C45 single 1.092 0.020
C44 H452 C45 single 1.092 0.020
C44 H561 C56 single 1.092 0.020
C44 H562 C56 single 1.092 0.020
C44 H571 C57 single 1.092 0.020
C44 H572 C57 single 1.092 0.020
C44 H581 C58 single 1.092 0.020
C44 H582 C58 single 1.092 0.020
C44 H67 C67 single 1.083 0.020
C44 H70 C70 single 1.083 0.020
C44 H68 C68 single 1.083 0.020
C44 H69 C69 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
C44 O53 S41 O52 109.500 3.000
C44 O53 S41 N75 109.500 3.000
C44 O53 S41 C42 109.500 3.000
C44 O52 S41 N75 109.500 3.000
C44 O52 S41 C42 109.500 3.000
C44 N75 S41 C42 109.500 3.000
C44 S41 N75 C45 109.500 3.000
C44 S41 N75 C12 109.500 3.000
C44 C45 N75 C12 109.500 3.000
C44 N75 C45 H451 109.470 3.000
C44 N75 C45 H452 109.470 3.000
C44 N75 C45 C44 109.470 3.000
C44 H451 C45 H452 107.900 3.000
C44 H451 C45 C44 109.470 3.000
C44 H452 C45 C44 109.470 3.000
C44 C45 C44 H441 109.470 3.000
C44 C45 C44 H442 109.470 3.000
C44 C45 C44 C43 111.000 3.000
C44 H441 C44 H442 107.900 3.000
C44 H441 C44 C43 109.470 3.000
C44 H442 C44 C43 109.470 3.000
C44 C44 C43 H431 109.470 3.000
C44 C44 C43 H432 109.470 3.000
C44 C44 C43 C42 111.000 3.000
C44 H431 C43 H432 107.900 3.000
C44 H431 C43 C42 109.470 3.000
C44 H432 C43 C42 109.470 3.000
C44 C43 C42 H422 109.470 3.000
C44 C43 C42 H421 109.470 3.000
C44 C43 C42 S41 109.500 3.000
C44 H422 C42 H421 107.900 3.000
C44 H422 C42 S41 109.500 3.000
C44 H421 C42 S41 109.500 3.000
C44 N75 C12 C11 120.000 3.000
C44 N75 C12 C13 120.000 3.000
C44 C11 C12 C13 120.000 3.000
C44 C12 C11 H11 120.000 3.000
C44 C12 C11 C10 120.000 3.000
C44 H11 C11 C10 120.000 3.000
C44 C11 C10 N32 120.000 3.000
C44 C11 C10 C9 120.000 3.000
C44 N32 C10 C9 120.000 3.000
C44 C10 N32 H32 120.000 3.000
C44 C10 N32 C33 120.000 3.000
C44 H32 N32 C33 118.500 3.000
C44 N32 C33 H331 109.470 3.000
C44 N32 C33 H332 109.470 3.000
C44 N32 C33 C34 112.000 3.000
C44 H331 C33 H332 107.900 3.000
C44 H331 C33 C34 109.470 3.000
C44 H332 C33 C34 109.470 3.000
C44 C33 C34 H343 109.470 3.000
C44 C33 C34 H342 109.470 3.000
C44 C33 C34 H341 109.470 3.000
C44 H343 C34 H342 109.470 3.000
C44 H343 C34 H341 109.470 3.000
C44 H342 C34 H341 109.470 3.000
C44 C10 C9 H9 120.000 3.000
C44 C10 C9 C8 120.000 3.000
C44 H9 C9 C8 120.000 3.000
C44 C12 C13 H13 120.000 3.000
C44 C12 C13 C8 120.000 3.000
C44 H13 C13 C8 120.000 3.000
C44 C13 C8 C1 120.000 3.000
C44 C13 C8 C9 120.000 3.000
C44 C1 C8 C9 120.000 3.000
C44 C8 C1 O7 120.500 3.000
C44 C8 C1 N2 120.000 3.000
C44 O7 C1 N2 123.000 3.000
C44 C1 N2 H2 120.000 3.000
C44 C1 N2 C3 121.500 3.000
C44 H2 N2 C3 118.500 3.000
C44 N2 C3 H3 108.550 3.000
C44 N2 C3 C5 110.000 3.000
C44 N2 C3 C4 110.000 3.000
C44 H3 C3 C5 108.340 3.000
C44 H3 C3 C4 108.340 3.000
C44 C5 C3 C4 111.000 3.000
C44 C3 C5 H5C1 109.470 3.000
C44 C3 C5 H5C2 109.470 3.000
C44 C3 C5 C14 109.470 3.000
C44 H5C1 C5 H5C2 107.900 3.000
C44 H5C1 C5 C14 109.470 3.000
C44 H5C2 C5 C14 109.470 3.000
C44 C5 C14 C19 120.000 3.000
C44 C5 C14 C15 120.000 3.000
C44 C19 C14 C15 120.000 3.000
C44 C14 C19 H19 120.000 3.000
C44 C14 C19 C18 120.000 3.000
C44 H19 C19 C18 120.000 3.000
C44 C19 C18 H18 120.000 3.000
C44 C19 C18 C17 120.000 3.000
C44 H18 C18 C17 120.000 3.000
C44 C18 C17 H17 120.000 3.000
C44 C18 C17 C16 120.000 3.000
C44 H17 C17 C16 120.000 3.000
C44 C17 C16 H16 120.000 3.000
C44 C17 C16 C15 120.000 3.000
C44 H16 C16 C15 120.000 3.000
C44 C16 C15 H15 120.000 3.000
C44 C16 C15 C14 120.000 3.000
C44 H15 C15 C14 120.000 3.000
C44 C3 C4 H4 108.340 3.000
C44 C3 C4 O82 109.470 3.000
C44 C3 C4 C6 111.000 3.000
C44 H4 C4 O82 109.470 3.000
C44 H4 C4 C6 108.340 3.000
C44 O82 C4 C6 109.470 3.000
C44 C4 O82 H82 109.470 3.000
C44 C4 C6 H6C1 109.470 3.000
C44 C4 C6 H6C2 109.470 3.000
C44 C4 C6 N20 110.000 3.000
C44 H6C1 C6 H6C2 107.900 3.000
C44 H6C1 C6 N20 109.470 3.000
C44 H6C2 C6 N20 109.470 3.000
C44 C6 N20 H20 118.500 3.000
C44 C6 N20 C54 120.000 3.000
C44 H20 N20 C54 118.500 3.000
C44 N20 C54 H54 108.550 3.000
C44 N20 C54 C60 109.470 3.000
C44 N20 C54 C56 110.000 3.000
C44 H54 C54 C60 109.470 3.000
C44 H54 C54 C56 108.340 3.000
C44 C60 C54 C56 109.470 3.000
C44 C54 C60 C70 120.000 3.000
C44 C54 C60 C59 120.000 3.000
C44 C70 C60 C59 120.000 3.000
C44 C60 C70 H70 120.000 3.000
C44 C60 C70 C69 120.000 3.000
C44 H70 C70 C69 120.000 3.000
C44 C70 C69 H69 120.000 3.000
C44 C70 C69 C68 120.000 3.000
C44 H69 C69 C68 120.000 3.000
C44 C69 C68 H68 120.000 3.000
C44 C69 C68 C67 120.000 3.000
C44 H68 C68 C67 120.000 3.000
C44 C68 C67 H67 120.000 3.000
C44 C68 C67 C59 120.000 3.000
C44 H67 C67 C59 120.000 3.000
C44 C67 C59 C58 120.000 3.000
C44 C67 C59 C60 120.000 3.000
C44 C58 C59 C60 120.000 3.000
C44 C59 C58 H581 109.470 3.000
C44 C59 C58 H582 109.470 3.000
C44 C59 C58 C57 109.470 3.000
C44 H581 C58 H582 107.900 3.000
C44 H581 C58 C57 109.470 3.000
C44 H582 C58 C57 109.470 3.000
C44 C58 C57 H571 109.470 3.000
C44 C58 C57 H572 109.470 3.000
C44 C58 C57 C56 111.000 3.000
C44 H571 C57 H572 107.900 3.000
C44 H571 C57 C56 109.470 3.000
C44 H572 C57 C56 109.470 3.000
C44 C57 C56 H562 109.470 3.000
C44 C57 C56 H561 109.470 3.000
C44 C57 C56 C54 111.000 3.000
C44 H562 C56 H561 107.900 3.000
C44 H562 C56 C54 109.470 3.000
C44 H561 C56 C54 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
C44 var_1 O53 S41 C42 C43 180.000 20.000 1
C44 var_2 O53 S41 N75 C12 -30.000 20.000 1
C44 var_3 S41 N75 C45 C44 60.000 20.000 1
C44 var_4 N75 C45 C44 C43 -60.000 20.000 3
C44 var_5 C45 C44 C43 C42 60.000 20.000 3
C44 var_6 C44 C43 C42 S41 -60.000 20.000 3
C44 var_7 S41 N75 C12 C13 144.923 20.000 1
C44 CONST_1 N75 C12 C11 C10 180.000 0.000 0
C44 CONST_2 C12 C11 C10 C9 0.000 0.000 0
C44 var_8 C11 C10 N32 C33 -174.756 20.000 1
C44 var_9 C10 N32 C33 C34 -95.153 20.000 3
C44 var_10 N32 C33 C34 H341 -15.622 20.000 3
C44 CONST_3 C11 C10 C9 C8 0.000 0.000 0
C44 CONST_4 N75 C12 C13 C8 180.000 0.000 0
C44 CONST_5 C12 C13 C8 C1 180.000 0.000 0
C44 CONST_6 C13 C8 C9 C10 0.000 0.000 0
C44 var_11 C13 C8 C1 N2 -131.087 20.000 1
C44 CONST_7 C8 C1 N2 C3 180.000 0.000 0
C44 var_12 C1 N2 C3 C4 -109.692 20.000 3
C44 var_13 N2 C3 C5 C14 -57.263 20.000 3
C44 var_14 C3 C5 C14 C19 136.378 20.000 2
C44 CONST_8 C5 C14 C15 C16 180.000 0.000 0
C44 CONST_9 C5 C14 C19 C18 180.000 0.000 0
C44 CONST_10 C14 C19 C18 C17 0.000 0.000 0
C44 CONST_11 C19 C18 C17 C16 0.000 0.000 0
C44 CONST_12 C18 C17 C16 C15 0.000 0.000 0
C44 CONST_13 C17 C16 C15 C14 0.000 0.000 0
C44 var_15 N2 C3 C4 C6 58.884 20.000 3
C44 var_16 C3 C4 O82 H82 -152.066 20.000 1
C44 var_17 C3 C4 C6 N20 178.556 20.000 3
C44 var_18 C4 C6 N20 C54 -157.529 20.000 3
C44 var_19 C6 N20 C54 C60 53.142 20.000 3
C44 var_20 N20 C54 C56 C57 180.000 20.000 3
C44 var_21 N20 C54 C60 C70 30.000 20.000 1
C44 CONST_14 C54 C60 C70 C69 180.000 0.000 0
C44 CONST_15 C60 C70 C69 C68 0.000 0.000 0
C44 CONST_16 C70 C69 C68 C67 0.000 0.000 0
C44 CONST_17 C69 C68 C67 C59 0.000 0.000 0
C44 CONST_18 C68 C67 C59 C58 180.000 0.000 0
C44 CONST_19 C67 C59 C60 C54 180.000 0.000 0
C44 var_22 C67 C59 C58 C57 180.000 20.000 2
C44 var_23 C59 C58 C57 C56 30.000 20.000 3
C44 var_24 C58 C57 C56 C54 -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
C44 chir_01 C3 N2 C4 C5 positiv
C44 chir_02 C4 C3 C6 O82 negativ
C44 chir_03 S41 C42 O52 O53 positiv
C44 chir_04 C54 N20 C56 C60 negativ
C44 chir_05 N75 C12 S41 C45 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
C44 plan-1 C1 0.020
C44 plan-1 N2 0.020
C44 plan-1 O7 0.020
C44 plan-1 C8 0.020
C44 plan-1 H2 0.020
C44 plan-2 N2 0.020
C44 plan-2 C1 0.020
C44 plan-2 C3 0.020
C44 plan-2 H2 0.020
C44 plan-3 C8 0.020
C44 plan-3 C1 0.020
C44 plan-3 C9 0.020
C44 plan-3 C13 0.020
C44 plan-3 C10 0.020
C44 plan-3 C11 0.020
C44 plan-3 C12 0.020
C44 plan-3 H9 0.020
C44 plan-3 N32 0.020
C44 plan-3 H11 0.020
C44 plan-3 N75 0.020
C44 plan-3 H13 0.020
C44 plan-3 H32 0.020
C44 plan-4 C14 0.020
C44 plan-4 C5 0.020
C44 plan-4 C15 0.020
C44 plan-4 C19 0.020
C44 plan-4 C16 0.020
C44 plan-4 C17 0.020
C44 plan-4 C18 0.020
C44 plan-4 H15 0.020
C44 plan-4 H16 0.020
C44 plan-4 H17 0.020
C44 plan-4 H18 0.020
C44 plan-4 H19 0.020
C44 plan-5 N20 0.020
C44 plan-5 C6 0.020
C44 plan-5 C54 0.020
C44 plan-5 H20 0.020
C44 plan-6 N32 0.020
C44 plan-6 C10 0.020
C44 plan-6 C33 0.020
C44 plan-6 H32 0.020
C44 plan-7 C59 0.020
C44 plan-7 C58 0.020
C44 plan-7 C60 0.020
C44 plan-7 C67 0.020
C44 plan-7 C68 0.020
C44 plan-7 C69 0.020
C44 plan-7 C70 0.020
C44 plan-7 C54 0.020
C44 plan-7 H67 0.020
C44 plan-7 H68 0.020
C44 plan-7 H69 0.020
C44 plan-7 H70 0.020
# ------------------------------------------------------
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