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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
QN1 QN1 '"4,4'-[(3S,4S)-pyrrolidine-3,4-diylb' non-polymer 84 53 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_QN1
#
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
QN1 O2 O O 0.000 0.000 0.000 0.000
QN1 C8 C C 0.000 -0.582 0.901 0.572
QN1 N1 N NH2 0.000 0.022 1.562 1.578
QN1 HN12 H H 0.000 0.962 1.311 1.862
QN1 HN11 H H 0.000 -0.459 2.313 2.057
QN1 C6 C CR6 0.000 -1.954 1.271 0.162
QN1 C5 C CR16 0.000 -2.628 2.301 0.820
QN1 H5 H H 0.000 -2.149 2.829 1.636
QN1 C20 C CR16 0.000 -3.905 2.645 0.428
QN1 H20 H H 0.000 -4.425 3.451 0.932
QN1 C27 C CR6 0.000 -4.523 1.964 -0.605
QN1 C18 C CR16 0.000 -3.862 0.938 -1.257
QN1 H18 H H 0.000 -4.351 0.408 -2.065
QN1 C2 C CR16 0.000 -2.583 0.588 -0.880
QN1 H2 H H 0.000 -2.067 -0.215 -1.392
QN1 S9 S ST 0.000 -6.158 2.405 -1.093
QN1 O40 O OS 0.000 -6.284 3.801 -0.858
QN1 O11 O OS 0.000 -6.372 1.807 -2.364
QN1 N32 N N 0.000 -7.201 1.659 -0.045
QN1 C33 C CH2 0.000 -7.487 2.264 1.257
QN1 H331 H H 0.000 -6.684 2.955 1.522
QN1 H332 H H 0.000 -7.557 1.481 2.015
QN1 C34 C CR6 0.000 -8.793 3.014 1.186
QN1 C35 C CR16 0.000 -9.970 2.390 1.554
QN1 H35 H H 0.000 -9.955 1.361 1.892
QN1 C36 C CR16 0.000 -11.167 3.079 1.492
QN1 H36 H H 0.000 -12.088 2.592 1.787
QN1 C37 C CR6 0.000 -11.188 4.390 1.053
QN1 C10 C CT 0.000 -12.493 5.139 0.982
QN1 F4 F F 0.000 -13.069 4.954 -0.280
QN1 F5 F F 0.000 -12.260 6.502 1.192
QN1 F6 F F 0.000 -13.362 4.657 1.966
QN1 C39 C CR16 0.000 -10.012 5.012 0.681
QN1 H39 H H 0.000 -10.028 6.039 0.337
QN1 C38 C CR16 0.000 -8.814 4.325 0.746
QN1 H38 H H 0.000 -7.892 4.813 0.453
QN1 C24 C CH1 0.000 -7.834 0.392 -0.420
QN1 H24 H H 0.000 -8.538 0.072 0.361
QN1 C23 C CH1 0.000 -6.763 -0.696 -0.653
QN1 H23 H H 0.000 -5.790 -0.241 -0.886
QN1 C21 C CH2 0.000 -7.315 -1.466 -1.882
QN1 H211 H H 0.000 -8.086 -2.189 -1.608
QN1 H212 H H 0.000 -6.529 -1.970 -2.446
QN1 N22 N NH1 0.000 -7.915 -0.393 -2.715
QN1 HN22 H H 0.000 -7.885 -0.316 -3.722
QN1 C25 C CH2 0.000 -8.563 0.539 -1.768
QN1 H252 H H 0.000 -9.619 0.287 -1.642
QN1 H251 H H 0.000 -8.476 1.569 -2.120
QN1 N28 N N 0.000 -6.656 -1.582 0.508
QN1 S8 S ST 0.000 -7.973 -2.450 1.011
QN1 O41 O OS 0.000 -7.853 -2.581 2.421
QN1 O10 O OS 0.000 -9.104 -1.866 0.379
QN1 C26 C CR6 0.000 -7.814 -4.073 0.346
QN1 C19 C CR16 0.000 -7.185 -5.061 1.082
QN1 H19 H H 0.000 -6.788 -4.833 2.064
QN1 C3 C CR16 0.000 -7.061 -6.335 0.568
QN1 H3 H H 0.000 -6.576 -7.110 1.148
QN1 C4 C CR6 0.000 -7.563 -6.624 -0.703
QN1 C9 C C 0.000 -7.428 -7.986 -1.262
QN1 N2 N NH2 0.000 -6.820 -8.952 -0.545
QN1 HN2A H H 0.000 -6.726 -9.887 -0.924
QN1 HN21 H H 0.000 -6.454 -8.750 0.377
QN1 O1 O O 0.000 -7.866 -8.235 -2.368
QN1 C1 C CR16 0.000 -8.192 -5.622 -1.442
QN1 H1 H H 0.000 -8.585 -5.839 -2.428
QN1 C17 C CR16 0.000 -8.314 -4.353 -0.915
QN1 H17 H H 0.000 -8.801 -3.574 -1.488
QN1 C7 C CH2 0.000 -5.384 -1.700 1.226
QN1 H71 H H 0.000 -5.575 -2.013 2.254
QN1 H72 H H 0.000 -4.878 -0.732 1.229
QN1 C12 C CR6 0.000 -4.513 -2.721 0.540
QN1 C13 C CR16 0.000 -3.761 -2.360 -0.561
QN1 H13 H H 0.000 -3.800 -1.344 -0.934
QN1 C29 C CR16 0.000 -2.959 -3.296 -1.187
QN1 H29 H H 0.000 -2.363 -3.011 -2.046
QN1 C31 C CR6 0.000 -2.917 -4.595 -0.717
QN1 C11 C CT 0.000 -2.046 -5.617 -1.402
QN1 F1 F F 0.000 -2.778 -6.253 -2.410
QN1 F2 F F 0.000 -1.617 -6.566 -0.468
QN1 F3 F F 0.000 -0.934 -4.980 -1.964
QN1 C30 C CR16 0.000 -3.674 -4.958 0.381
QN1 H30 H H 0.000 -3.642 -5.976 0.748
QN1 C14 C CR16 0.000 -4.473 -4.021 1.010
QN1 H14 H H 0.000 -5.066 -4.304 1.870
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
QN1 O2 n/a C8 START
QN1 C8 O2 C6 .
QN1 N1 C8 HN11 .
QN1 HN12 N1 . .
QN1 HN11 N1 . .
QN1 C6 C8 C5 .
QN1 C5 C6 C20 .
QN1 H5 C5 . .
QN1 C20 C5 C27 .
QN1 H20 C20 . .
QN1 C27 C20 S9 .
QN1 C18 C27 C2 .
QN1 H18 C18 . .
QN1 C2 C18 H2 .
QN1 H2 C2 . .
QN1 S9 C27 N32 .
QN1 O40 S9 . .
QN1 O11 S9 . .
QN1 N32 S9 C24 .
QN1 C33 N32 C34 .
QN1 H331 C33 . .
QN1 H332 C33 . .
QN1 C34 C33 C35 .
QN1 C35 C34 C36 .
QN1 H35 C35 . .
QN1 C36 C35 C37 .
QN1 H36 C36 . .
QN1 C37 C36 C39 .
QN1 C10 C37 F6 .
QN1 F4 C10 . .
QN1 F5 C10 . .
QN1 F6 C10 . .
QN1 C39 C37 C38 .
QN1 H39 C39 . .
QN1 C38 C39 H38 .
QN1 H38 C38 . .
QN1 C24 N32 C23 .
QN1 H24 C24 . .
QN1 C23 C24 N28 .
QN1 H23 C23 . .
QN1 C21 C23 N22 .
QN1 H211 C21 . .
QN1 H212 C21 . .
QN1 N22 C21 C25 .
QN1 HN22 N22 . .
QN1 C25 N22 H251 .
QN1 H252 C25 . .
QN1 H251 C25 . .
QN1 N28 C23 C7 .
QN1 S8 N28 C26 .
QN1 O41 S8 . .
QN1 O10 S8 . .
QN1 C26 S8 C19 .
QN1 C19 C26 C3 .
QN1 H19 C19 . .
QN1 C3 C19 C4 .
QN1 H3 C3 . .
QN1 C4 C3 C1 .
QN1 C9 C4 O1 .
QN1 N2 C9 HN21 .
QN1 HN2A N2 . .
QN1 HN21 N2 . .
QN1 O1 C9 . .
QN1 C1 C4 C17 .
QN1 H1 C1 . .
QN1 C17 C1 H17 .
QN1 H17 C17 . .
QN1 C7 N28 C12 .
QN1 H71 C7 . .
QN1 H72 C7 . .
QN1 C12 C7 C13 .
QN1 C13 C12 C29 .
QN1 H13 C13 . .
QN1 C29 C13 C31 .
QN1 H29 C29 . .
QN1 C31 C29 C30 .
QN1 C11 C31 F3 .
QN1 F1 C11 . .
QN1 F2 C11 . .
QN1 F3 C11 . .
QN1 C30 C31 C14 .
QN1 H30 C30 . .
QN1 C14 C30 H14 .
QN1 H14 C14 . END
QN1 C6 C2 . ADD
QN1 C34 C38 . ADD
QN1 C24 C25 . ADD
QN1 C12 C14 . ADD
QN1 C26 C17 . 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
QN1 O1 C9 double 1.220 0.020
QN1 F2 C11 single 1.320 0.020
QN1 C14 C30 double 1.390 0.020
QN1 C30 C31 single 1.390 0.020
QN1 F3 C11 single 1.320 0.020
QN1 C12 C14 single 1.390 0.020
QN1 C17 C1 double 1.390 0.020
QN1 C1 C4 single 1.390 0.020
QN1 C11 C31 single 1.500 0.020
QN1 F1 C11 single 1.320 0.020
QN1 C9 C4 single 1.500 0.020
QN1 N2 C9 single 1.332 0.020
QN1 C31 C29 double 1.390 0.020
QN1 C26 C17 single 1.390 0.020
QN1 C12 C7 single 1.511 0.020
QN1 C13 C12 double 1.390 0.020
QN1 C4 C3 double 1.390 0.020
QN1 C7 N28 single 1.455 0.020
QN1 C29 C13 single 1.390 0.020
QN1 O41 S8 double 1.436 0.020
QN1 C26 S8 single 1.595 0.020
QN1 C19 C26 double 1.390 0.020
QN1 S8 N28 single 1.520 0.020
QN1 N28 C23 single 1.455 0.020
QN1 C3 C19 single 1.390 0.020
QN1 N22 C21 single 1.450 0.020
QN1 C21 C23 single 1.524 0.020
QN1 C25 N22 single 1.450 0.020
QN1 O10 S8 double 1.436 0.020
QN1 C24 C25 single 1.524 0.020
QN1 C23 C24 single 1.524 0.020
QN1 C24 N32 single 1.455 0.020
QN1 N1 C8 single 1.332 0.020
QN1 C20 C5 double 1.390 0.020
QN1 C5 C6 single 1.390 0.020
QN1 C33 N32 single 1.455 0.020
QN1 N32 S9 single 1.520 0.020
QN1 C27 C20 single 1.390 0.020
QN1 O11 S9 double 1.436 0.020
QN1 C6 C8 single 1.500 0.020
QN1 C8 O2 double 1.220 0.020
QN1 C6 C2 double 1.390 0.020
QN1 C38 C39 double 1.390 0.020
QN1 C34 C38 single 1.390 0.020
QN1 S9 C27 single 1.595 0.020
QN1 C18 C27 double 1.390 0.020
QN1 C34 C33 single 1.511 0.020
QN1 C39 C37 single 1.390 0.020
QN1 O40 S9 double 1.436 0.020
QN1 C35 C34 double 1.390 0.020
QN1 F6 C10 single 1.320 0.020
QN1 C2 C18 single 1.390 0.020
QN1 F5 C10 single 1.320 0.020
QN1 C10 C37 single 1.500 0.020
QN1 C37 C36 double 1.390 0.020
QN1 C36 C35 single 1.390 0.020
QN1 F4 C10 single 1.320 0.020
QN1 HN11 N1 single 1.010 0.020
QN1 HN12 N1 single 1.010 0.020
QN1 H2 C2 single 1.083 0.020
QN1 H18 C18 single 1.083 0.020
QN1 H20 C20 single 1.083 0.020
QN1 H5 C5 single 1.083 0.020
QN1 H331 C33 single 1.092 0.020
QN1 H332 C33 single 1.092 0.020
QN1 H38 C38 single 1.083 0.020
QN1 H39 C39 single 1.083 0.020
QN1 H36 C36 single 1.083 0.020
QN1 H35 C35 single 1.083 0.020
QN1 H24 C24 single 1.099 0.020
QN1 H251 C25 single 1.092 0.020
QN1 H252 C25 single 1.092 0.020
QN1 HN22 N22 single 1.010 0.020
QN1 H211 C21 single 1.092 0.020
QN1 H212 C21 single 1.092 0.020
QN1 H23 C23 single 1.099 0.020
QN1 H71 C7 single 1.092 0.020
QN1 H72 C7 single 1.092 0.020
QN1 H14 C14 single 1.083 0.020
QN1 H30 C30 single 1.083 0.020
QN1 H29 C29 single 1.083 0.020
QN1 H13 C13 single 1.083 0.020
QN1 H17 C17 single 1.083 0.020
QN1 H1 C1 single 1.083 0.020
QN1 HN21 N2 single 1.010 0.020
QN1 HN2A N2 single 1.010 0.020
QN1 H3 C3 single 1.083 0.020
QN1 H19 C19 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
QN1 O2 C8 N1 123.000 3.000
QN1 O2 C8 C6 120.500 3.000
QN1 N1 C8 C6 120.000 3.000
QN1 C8 N1 HN12 120.000 3.000
QN1 C8 N1 HN11 120.000 3.000
QN1 HN12 N1 HN11 120.000 3.000
QN1 C8 C6 C5 120.000 3.000
QN1 C8 C6 C2 120.000 3.000
QN1 C5 C6 C2 120.000 3.000
QN1 C6 C5 H5 120.000 3.000
QN1 C6 C5 C20 120.000 3.000
QN1 H5 C5 C20 120.000 3.000
QN1 C5 C20 H20 120.000 3.000
QN1 C5 C20 C27 120.000 3.000
QN1 H20 C20 C27 120.000 3.000
QN1 C20 C27 C18 120.000 3.000
QN1 C20 C27 S9 120.000 3.000
QN1 C18 C27 S9 120.000 3.000
QN1 C27 C18 H18 120.000 3.000
QN1 C27 C18 C2 120.000 3.000
QN1 H18 C18 C2 120.000 3.000
QN1 C18 C2 H2 120.000 3.000
QN1 C18 C2 C6 120.000 3.000
QN1 H2 C2 C6 120.000 3.000
QN1 C27 S9 O40 109.500 3.000
QN1 C27 S9 O11 109.500 3.000
QN1 C27 S9 N32 109.500 3.000
QN1 O40 S9 O11 109.500 3.000
QN1 O40 S9 N32 109.500 3.000
QN1 O11 S9 N32 109.500 3.000
QN1 S9 N32 C33 120.000 3.000
QN1 S9 N32 C24 120.000 3.000
QN1 C33 N32 C24 112.000 3.000
QN1 N32 C33 H331 109.470 3.000
QN1 N32 C33 H332 109.470 3.000
QN1 N32 C33 C34 109.470 3.000
QN1 H331 C33 H332 107.900 3.000
QN1 H331 C33 C34 109.470 3.000
QN1 H332 C33 C34 109.470 3.000
QN1 C33 C34 C35 120.000 3.000
QN1 C33 C34 C38 120.000 3.000
QN1 C35 C34 C38 120.000 3.000
QN1 C34 C35 H35 120.000 3.000
QN1 C34 C35 C36 120.000 3.000
QN1 H35 C35 C36 120.000 3.000
QN1 C35 C36 H36 120.000 3.000
QN1 C35 C36 C37 120.000 3.000
QN1 H36 C36 C37 120.000 3.000
QN1 C36 C37 C10 120.000 3.000
QN1 C36 C37 C39 120.000 3.000
QN1 C10 C37 C39 120.000 3.000
QN1 C37 C10 F4 109.470 3.000
QN1 C37 C10 F5 109.470 3.000
QN1 C37 C10 F6 109.470 3.000
QN1 F4 C10 F5 109.470 3.000
QN1 F4 C10 F6 109.470 3.000
QN1 F5 C10 F6 109.470 3.000
QN1 C37 C39 H39 120.000 3.000
QN1 C37 C39 C38 120.000 3.000
QN1 H39 C39 C38 120.000 3.000
QN1 C39 C38 H38 120.000 3.000
QN1 C39 C38 C34 120.000 3.000
QN1 H38 C38 C34 120.000 3.000
QN1 N32 C24 H24 109.470 3.000
QN1 N32 C24 C23 105.000 3.000
QN1 N32 C24 C25 105.000 3.000
QN1 H24 C24 C23 108.340 3.000
QN1 H24 C24 C25 108.340 3.000
QN1 C23 C24 C25 111.000 3.000
QN1 C24 C23 H23 108.340 3.000
QN1 C24 C23 C21 111.000 3.000
QN1 C24 C23 N28 105.000 3.000
QN1 H23 C23 C21 108.340 3.000
QN1 H23 C23 N28 109.470 3.000
QN1 C21 C23 N28 105.000 3.000
QN1 C23 C21 H211 109.470 3.000
QN1 C23 C21 H212 109.470 3.000
QN1 C23 C21 N22 110.000 3.000
QN1 H211 C21 H212 107.900 3.000
QN1 H211 C21 N22 109.470 3.000
QN1 H212 C21 N22 109.470 3.000
QN1 C21 N22 HN22 118.500 3.000
QN1 C21 N22 C25 120.000 3.000
QN1 HN22 N22 C25 118.500 3.000
QN1 N22 C25 H252 109.470 3.000
QN1 N22 C25 H251 109.470 3.000
QN1 N22 C25 C24 110.000 3.000
QN1 H252 C25 H251 107.900 3.000
QN1 H252 C25 C24 109.470 3.000
QN1 H251 C25 C24 109.470 3.000
QN1 C23 N28 S8 120.000 3.000
QN1 C23 N28 C7 112.000 3.000
QN1 S8 N28 C7 120.000 3.000
QN1 N28 S8 O41 109.500 3.000
QN1 N28 S8 O10 109.500 3.000
QN1 N28 S8 C26 109.500 3.000
QN1 O41 S8 O10 109.500 3.000
QN1 O41 S8 C26 109.500 3.000
QN1 O10 S8 C26 109.500 3.000
QN1 S8 C26 C19 120.000 3.000
QN1 S8 C26 C17 120.000 3.000
QN1 C19 C26 C17 120.000 3.000
QN1 C26 C19 H19 120.000 3.000
QN1 C26 C19 C3 120.000 3.000
QN1 H19 C19 C3 120.000 3.000
QN1 C19 C3 H3 120.000 3.000
QN1 C19 C3 C4 120.000 3.000
QN1 H3 C3 C4 120.000 3.000
QN1 C3 C4 C9 120.000 3.000
QN1 C3 C4 C1 120.000 3.000
QN1 C9 C4 C1 120.000 3.000
QN1 C4 C9 N2 120.000 3.000
QN1 C4 C9 O1 120.500 3.000
QN1 N2 C9 O1 123.000 3.000
QN1 C9 N2 HN2A 120.000 3.000
QN1 C9 N2 HN21 120.000 3.000
QN1 HN2A N2 HN21 120.000 3.000
QN1 C4 C1 H1 120.000 3.000
QN1 C4 C1 C17 120.000 3.000
QN1 H1 C1 C17 120.000 3.000
QN1 C1 C17 H17 120.000 3.000
QN1 C1 C17 C26 120.000 3.000
QN1 H17 C17 C26 120.000 3.000
QN1 N28 C7 H71 109.470 3.000
QN1 N28 C7 H72 109.470 3.000
QN1 N28 C7 C12 109.470 3.000
QN1 H71 C7 H72 107.900 3.000
QN1 H71 C7 C12 109.470 3.000
QN1 H72 C7 C12 109.470 3.000
QN1 C7 C12 C13 120.000 3.000
QN1 C7 C12 C14 120.000 3.000
QN1 C13 C12 C14 120.000 3.000
QN1 C12 C13 H13 120.000 3.000
QN1 C12 C13 C29 120.000 3.000
QN1 H13 C13 C29 120.000 3.000
QN1 C13 C29 H29 120.000 3.000
QN1 C13 C29 C31 120.000 3.000
QN1 H29 C29 C31 120.000 3.000
QN1 C29 C31 C11 120.000 3.000
QN1 C29 C31 C30 120.000 3.000
QN1 C11 C31 C30 120.000 3.000
QN1 C31 C11 F1 109.470 3.000
QN1 C31 C11 F2 109.470 3.000
QN1 C31 C11 F3 109.470 3.000
QN1 F1 C11 F2 109.470 3.000
QN1 F1 C11 F3 109.470 3.000
QN1 F2 C11 F3 109.470 3.000
QN1 C31 C30 H30 120.000 3.000
QN1 C31 C30 C14 120.000 3.000
QN1 H30 C30 C14 120.000 3.000
QN1 C30 C14 H14 120.000 3.000
QN1 C30 C14 C12 120.000 3.000
QN1 H14 C14 C12 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
QN1 CONST_1 O2 C8 N1 HN11 180.000 0.000 0
QN1 var_1 O2 C8 C6 C5 179.687 20.000 1
QN1 CONST_2 C8 C6 C2 C18 180.000 0.000 0
QN1 CONST_3 C8 C6 C5 C20 180.000 0.000 0
QN1 CONST_4 C6 C5 C20 C27 0.000 0.000 0
QN1 CONST_5 C5 C20 C27 S9 180.000 0.000 0
QN1 CONST_6 C20 C27 C18 C2 0.000 0.000 0
QN1 CONST_7 C27 C18 C2 C6 0.000 0.000 0
QN1 var_2 C20 C27 S9 N32 -81.899 20.000 1
QN1 var_3 C27 S9 N32 C24 -97.469 20.000 1
QN1 var_4 S9 N32 C33 C34 98.808 20.000 1
QN1 var_5 N32 C33 C34 C35 93.499 20.000 2
QN1 CONST_8 C33 C34 C38 C39 180.000 0.000 0
QN1 CONST_9 C33 C34 C35 C36 180.000 0.000 0
QN1 CONST_10 C34 C35 C36 C37 0.000 0.000 0
QN1 CONST_11 C35 C36 C37 C39 0.000 0.000 0
QN1 var_6 C36 C37 C10 F6 29.969 20.000 1
QN1 CONST_12 C36 C37 C39 C38 0.000 0.000 0
QN1 CONST_13 C37 C39 C38 C34 0.000 0.000 0
QN1 var_7 S9 N32 C24 C23 61.386 20.000 3
QN1 var_8 N32 C24 C25 N22 120.000 20.000 3
QN1 var_9 N32 C24 C23 N28 90.000 20.000 3
QN1 var_10 C24 C23 C21 N22 30.000 20.000 3
QN1 var_11 C23 C21 N22 C25 -30.000 20.000 3
QN1 var_12 C21 N22 C25 C24 30.000 20.000 3
QN1 var_13 C24 C23 N28 C7 -120.150 20.000 3
QN1 var_14 C23 N28 S8 C26 98.054 20.000 1
QN1 var_15 N28 S8 C26 C19 91.816 20.000 1
QN1 CONST_14 S8 C26 C17 C1 180.000 0.000 0
QN1 CONST_15 S8 C26 C19 C3 180.000 0.000 0
QN1 CONST_16 C26 C19 C3 C4 0.000 0.000 0
QN1 CONST_17 C19 C3 C4 C1 0.000 0.000 0
QN1 var_16 C3 C4 C9 O1 -179.972 20.000 1
QN1 CONST_18 C4 C9 N2 HN21 0.000 0.000 0
QN1 CONST_19 C3 C4 C1 C17 0.000 0.000 0
QN1 CONST_20 C4 C1 C17 C26 0.000 0.000 0
QN1 var_17 C23 N28 C7 C12 -84.676 20.000 1
QN1 var_18 N28 C7 C12 C13 82.608 20.000 2
QN1 CONST_21 C7 C12 C14 C30 180.000 0.000 0
QN1 CONST_22 C7 C12 C13 C29 180.000 0.000 0
QN1 CONST_23 C12 C13 C29 C31 0.000 0.000 0
QN1 CONST_24 C13 C29 C31 C30 0.000 0.000 0
QN1 var_19 C29 C31 C11 F3 30.027 20.000 1
QN1 CONST_25 C29 C31 C30 C14 0.000 0.000 0
QN1 CONST_26 C31 C30 C14 C12 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
QN1 chir_01 S9 C27 O40 O11 negativ
QN1 chir_02 C10 C37 F6 F5 negativ
QN1 chir_03 C24 N32 C25 C23 negativ
QN1 chir_04 C23 C24 C21 N28 positiv
QN1 chir_05 C11 C31 F3 F2 negativ
QN1 chir_06 S8 N28 C26 O41 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
QN1 plan-1 N1 0.020
QN1 plan-1 C8 0.020
QN1 plan-1 HN11 0.020
QN1 plan-1 HN12 0.020
QN1 plan-2 C8 0.020
QN1 plan-2 N1 0.020
QN1 plan-2 C6 0.020
QN1 plan-2 O2 0.020
QN1 plan-2 HN12 0.020
QN1 plan-2 HN11 0.020
QN1 plan-3 C6 0.020
QN1 plan-3 C8 0.020
QN1 plan-3 C2 0.020
QN1 plan-3 C5 0.020
QN1 plan-3 C18 0.020
QN1 plan-3 C27 0.020
QN1 plan-3 C20 0.020
QN1 plan-3 H2 0.020
QN1 plan-3 H18 0.020
QN1 plan-3 S9 0.020
QN1 plan-3 H20 0.020
QN1 plan-3 H5 0.020
QN1 plan-4 N32 0.020
QN1 plan-4 S9 0.020
QN1 plan-4 C33 0.020
QN1 plan-4 C24 0.020
QN1 plan-5 C34 0.020
QN1 plan-5 C33 0.020
QN1 plan-5 C38 0.020
QN1 plan-5 C35 0.020
QN1 plan-5 C39 0.020
QN1 plan-5 C37 0.020
QN1 plan-5 C36 0.020
QN1 plan-5 H38 0.020
QN1 plan-5 H39 0.020
QN1 plan-5 C10 0.020
QN1 plan-5 H36 0.020
QN1 plan-5 H35 0.020
QN1 plan-6 N22 0.020
QN1 plan-6 C25 0.020
QN1 plan-6 C21 0.020
QN1 plan-6 HN22 0.020
QN1 plan-7 N28 0.020
QN1 plan-7 C23 0.020
QN1 plan-7 C7 0.020
QN1 plan-7 S8 0.020
QN1 plan-8 C12 0.020
QN1 plan-8 C7 0.020
QN1 plan-8 C14 0.020
QN1 plan-8 C13 0.020
QN1 plan-8 C30 0.020
QN1 plan-8 C31 0.020
QN1 plan-8 C29 0.020
QN1 plan-8 H14 0.020
QN1 plan-8 H30 0.020
QN1 plan-8 C11 0.020
QN1 plan-8 H29 0.020
QN1 plan-8 H13 0.020
QN1 plan-9 C26 0.020
QN1 plan-9 S8 0.020
QN1 plan-9 C17 0.020
QN1 plan-9 C19 0.020
QN1 plan-9 C1 0.020
QN1 plan-9 C4 0.020
QN1 plan-9 C3 0.020
QN1 plan-9 H17 0.020
QN1 plan-9 H1 0.020
QN1 plan-9 C9 0.020
QN1 plan-9 H3 0.020
QN1 plan-9 H19 0.020
QN1 plan-10 C9 0.020
QN1 plan-10 C4 0.020
QN1 plan-10 O1 0.020
QN1 plan-10 N2 0.020
QN1 plan-10 HN2A 0.020
QN1 plan-10 HN21 0.020
QN1 plan-11 N2 0.020
QN1 plan-11 C9 0.020
QN1 plan-11 HN21 0.020
QN1 plan-11 HN2A 0.020
# ------------------------------------------------------
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