File: QIX.cif

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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
QIX      QIX 'N~2~-[(2R)-4-(HYDROXYAMINO)-2-(2-NAP' non-polymer        73  39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_QIX
#
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
 QIX           O15    O    O         0.000      0.000    0.000    0.000
 QIX           C14    C    C         0.000     -0.370   -1.038   -0.508
 QIX           N16    N    NH1       0.000      0.531   -1.984   -0.840
 QIX           HN16   H    H         0.000      0.223   -2.848   -1.263
 QIX           O17    O    OH1       0.000      1.908   -1.767   -0.595
 QIX           HO17   H    H         0.000      2.563   -2.444   -0.831
 QIX           C13    C    CH2       0.000     -1.836   -1.269   -0.767
 QIX           H131   H    H         0.000     -2.192   -2.088   -0.139
 QIX           H132   H    H         0.000     -1.983   -1.528   -1.818
 QIX           C12    C    CH1       0.000     -2.619    0.004   -0.439
 QIX           H12    H    H         0.000     -2.383    0.326    0.584
 QIX           C18    C    CH2       0.000     -2.232    1.109   -1.424
 QIX           H181   H    H         0.000     -2.554    0.829   -2.429
 QIX           H182   H    H         0.000     -1.148    1.241   -1.413
 QIX           C19    C    CR6       0.000     -2.900    2.398   -1.021
 QIX           C28    C    CR16      0.000     -4.123    2.708   -1.532
 QIX           H28    H    H         0.000     -4.611    2.032   -2.224
 QIX           C27    C    CR66      0.000     -4.750    3.909   -1.158
 QIX           C26    C    CR16      0.000     -6.011    4.263   -1.665
 QIX           H26    H    H         0.000     -6.522    3.607   -2.359
 QIX           C25    C    CR16      0.000     -6.587    5.435   -1.281
 QIX           H25    H    H         0.000     -7.559    5.706   -1.674
 QIX           C24    C    CR16      0.000     -5.944    6.292   -0.389
 QIX           H24    H    H         0.000     -6.424    7.219   -0.100
 QIX           C23    C    CR16      0.000     -4.722    5.982    0.123
 QIX           H23    H    H         0.000     -4.234    6.657    0.816
 QIX           C22    C    CR66      0.000     -4.095    4.780   -0.251
 QIX           C21    C    CR16      0.000     -2.834    4.426    0.256
 QIX           H21    H    H         0.000     -2.323    5.082    0.950
 QIX           C20    C    CR16      0.000     -2.257    3.256   -0.129
 QIX           H20    H    H         0.000     -1.284    2.986    0.263
 QIX           C10    C    C         0.000     -4.097   -0.272   -0.551
 QIX           O11    O    O         0.000     -4.574   -0.602   -1.616
 QIX           N09    N    NH1       0.000     -4.889   -0.149    0.533
 QIX           HN09   H    H         0.000     -4.492    0.127    1.419
 QIX           C08    C    CH1       0.000     -6.325   -0.418    0.425
 QIX           H08    H    H         0.000     -6.685   -0.094   -0.562
 QIX           C07    C    CH2       0.000     -6.577   -1.918    0.593
 QIX           H071   H    H         0.000     -7.652   -2.107    0.604
 QIX           H072   H    H         0.000     -6.140   -2.256    1.535
 QIX           C06    C    CH2       0.000     -5.935   -2.676   -0.570
 QIX           H061   H    H         0.000     -4.860   -2.485   -0.579
 QIX           H062   H    H         0.000     -6.372   -2.335   -1.511
 QIX           C05    C    CH2       0.000     -6.187   -4.176   -0.402
 QIX           H051   H    H         0.000     -7.262   -4.365   -0.393
 QIX           H052   H    H         0.000     -5.751   -4.514    0.540
 QIX           N04    N    NH1       0.000     -5.572   -4.903   -1.515
 QIX           HN04   H    H         0.000     -5.077   -4.397   -2.235
 QIX           C02    C    C         0.000     -5.668   -6.272   -1.579
 QIX           N01    N    N         0.000     -6.307   -6.925   -0.649
 QIX           HN01   H    H         0.000     -6.715   -6.460    0.088
 QIX           N03    N    NH2       0.000     -5.091   -6.955   -2.624
 QIX           H032   H    H         0.000     -5.155   -7.969   -2.683
 QIX           H031   H    H         0.000     -4.590   -6.457   -3.358
 QIX           C29    C    C         0.000     -7.060    0.339    1.501
 QIX           O30    O    O         0.000     -6.445    1.034    2.281
 QIX           N31    N    NH1       0.000     -8.400    0.243    1.597
 QIX           HN31   H    H         0.000     -8.913   -0.337    0.947
 QIX           C32    C    CH2       0.000     -9.115    0.979    2.642
 QIX           H321   H    H         0.000     -8.933    2.049    2.521
 QIX           H322   H    H         0.000     -8.755    0.658    3.622
 QIX           C43    C    C         0.000    -10.592    0.702    2.532
 QIX           O44    O    O         0.000    -11.007   -0.036    1.664
 QIX           N45    N    NH1       0.000    -11.453    1.276    3.396
 QIX           HN45   H    H         0.000    -11.107    1.891    4.119
 QIX           C46    C    CH2       0.000    -12.888    1.008    3.288
 QIX           H461   H    H         0.000    -13.067   -0.063    3.406
 QIX           H462   H    H         0.000    -13.245    1.329    2.307
 QIX           C52    C    C         0.000    -13.623    1.764    4.364
 QIX           O54    O    O         0.000    -13.008    2.459    5.145
 QIX           N53    N    NH2       0.000    -14.964    1.668    4.460
 QIX           H532   H    H         0.000    -15.483    1.089    3.811
 QIX           H531   H    H         0.000    -15.462    2.175    5.182
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
 QIX      O15    n/a    C14    START
 QIX      C14    O15    C13    .
 QIX      N16    C14    O17    .
 QIX      HN16   N16    .      .
 QIX      O17    N16    HO17   .
 QIX      HO17   O17    .      .
 QIX      C13    C14    C12    .
 QIX      H131   C13    .      .
 QIX      H132   C13    .      .
 QIX      C12    C13    C10    .
 QIX      H12    C12    .      .
 QIX      C18    C12    C19    .
 QIX      H181   C18    .      .
 QIX      H182   C18    .      .
 QIX      C19    C18    C20    .
 QIX      C28    C19    C27    .
 QIX      H28    C28    .      .
 QIX      C27    C28    C26    .
 QIX      C26    C27    C25    .
 QIX      H26    C26    .      .
 QIX      C25    C26    C24    .
 QIX      H25    C25    .      .
 QIX      C24    C25    C23    .
 QIX      H24    C24    .      .
 QIX      C23    C24    C22    .
 QIX      H23    C23    .      .
 QIX      C22    C23    C21    .
 QIX      C21    C22    H21    .
 QIX      H21    C21    .      .
 QIX      C20    C19    H20    .
 QIX      H20    C20    .      .
 QIX      C10    C12    N09    .
 QIX      O11    C10    .      .
 QIX      N09    C10    C08    .
 QIX      HN09   N09    .      .
 QIX      C08    N09    C29    .
 QIX      H08    C08    .      .
 QIX      C07    C08    C06    .
 QIX      H071   C07    .      .
 QIX      H072   C07    .      .
 QIX      C06    C07    C05    .
 QIX      H061   C06    .      .
 QIX      H062   C06    .      .
 QIX      C05    C06    N04    .
 QIX      H051   C05    .      .
 QIX      H052   C05    .      .
 QIX      N04    C05    C02    .
 QIX      HN04   N04    .      .
 QIX      C02    N04    N03    .
 QIX      N01    C02    HN01   .
 QIX      HN01   N01    .      .
 QIX      N03    C02    H031   .
 QIX      H032   N03    .      .
 QIX      H031   N03    .      .
 QIX      C29    C08    N31    .
 QIX      O30    C29    .      .
 QIX      N31    C29    C32    .
 QIX      HN31   N31    .      .
 QIX      C32    N31    C43    .
 QIX      H321   C32    .      .
 QIX      H322   C32    .      .
 QIX      C43    C32    N45    .
 QIX      O44    C43    .      .
 QIX      N45    C43    C46    .
 QIX      HN45   N45    .      .
 QIX      C46    N45    C52    .
 QIX      H461   C46    .      .
 QIX      H462   C46    .      .
 QIX      C52    C46    N53    .
 QIX      O54    C52    .      .
 QIX      N53    C52    H531   .
 QIX      H532   N53    .      .
 QIX      H531   N53    .      END
 QIX      C20    C21    .    ADD
 QIX      C22    C27    .    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
 QIX      N09    C10       single      1.330    0.020
 QIX      C10    C12       single      1.500    0.020
 QIX      O11    C10       double      1.220    0.020
 QIX      C13    C14       single      1.510    0.020
 QIX      C12    C13       single      1.524    0.020
 QIX      H131   C13       single      1.092    0.020
 QIX      H132   C13       single      1.092    0.020
 QIX      C20    C21       double      1.390    0.020
 QIX      C20    C19       single      1.390    0.020
 QIX      H20    C20       single      1.083    0.020
 QIX      C21    C22       single      1.390    0.020
 QIX      H21    C21       single      1.083    0.020
 QIX      C22    C23       double      1.390    0.020
 QIX      C22    C27       single      1.490    0.020
 QIX      C23    C24       single      1.390    0.020
 QIX      C24    C25       double      1.390    0.020
 QIX      H24    C24       single      1.083    0.020
 QIX      C26    C27       double      1.390    0.020
 QIX      C25    C26       single      1.390    0.020
 QIX      H26    C26       single      1.083    0.020
 QIX      C28    C19       double      1.390    0.020
 QIX      C27    C28       single      1.390    0.020
 QIX      H28    C28       single      1.083    0.020
 QIX      O54    C52       double      1.220    0.020
 QIX      N53    C52       single      1.332    0.020
 QIX      C52    C46       single      1.510    0.020
 QIX      H531   N53       single      1.010    0.020
 QIX      H532   N53       single      1.010    0.020
 QIX      C46    N45       single      1.450    0.020
 QIX      H461   C46       single      1.092    0.020
 QIX      H462   C46       single      1.092    0.020
 QIX      N45    C43       single      1.330    0.020
 QIX      HN45   N45       single      1.010    0.020
 QIX      O44    C43       double      1.220    0.020
 QIX      C43    C32       single      1.510    0.020
 QIX      C32    N31       single      1.450    0.020
 QIX      H321   C32       single      1.092    0.020
 QIX      H322   C32       single      1.092    0.020
 QIX      N31    C29       single      1.330    0.020
 QIX      HN31   N31       single      1.010    0.020
 QIX      O30    C29       double      1.220    0.020
 QIX      C29    C08       single      1.500    0.020
 QIX      C07    C08       single      1.524    0.020
 QIX      C08    N09       single      1.450    0.020
 QIX      H08    C08       single      1.099    0.020
 QIX      C06    C07       single      1.524    0.020
 QIX      H071   C07       single      1.092    0.020
 QIX      H072   C07       single      1.092    0.020
 QIX      C05    C06       single      1.524    0.020
 QIX      H061   C06       single      1.092    0.020
 QIX      H062   C06       single      1.092    0.020
 QIX      N04    C05       single      1.450    0.020
 QIX      H051   C05       single      1.092    0.020
 QIX      H052   C05       single      1.092    0.020
 QIX      C02    N04       single      1.330    0.020
 QIX      HN04   N04       single      1.010    0.020
 QIX      N03    C02       single      1.332    0.020
 QIX      N01    C02       double      1.260    0.020
 QIX      H031   N03       single      1.010    0.020
 QIX      H032   N03       single      1.010    0.020
 QIX      HN01   N01       single      0.954    0.020
 QIX      HN09   N09       single      1.010    0.020
 QIX      C18    C12       single      1.524    0.020
 QIX      H12    C12       single      1.099    0.020
 QIX      C14    O15       double      1.220    0.020
 QIX      N16    C14       single      1.330    0.020
 QIX      O17    N16       single      1.392    0.020
 QIX      HN16   N16       single      1.010    0.020
 QIX      HO17   O17       single      0.967    0.020
 QIX      C19    C18       single      1.511    0.020
 QIX      H181   C18       single      1.092    0.020
 QIX      H182   C18       single      1.092    0.020
 QIX      H25    C25       single      1.083    0.020
 QIX      H23    C23       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
 QIX      O15    C14    N16     123.000    3.000
 QIX      O15    C14    C13     120.500    3.000
 QIX      N16    C14    C13     116.500    3.000
 QIX      C14    N16    HN16    120.000    3.000
 QIX      C14    N16    O17     120.000    3.000
 QIX      HN16   N16    O17     120.200    3.000
 QIX      N16    O17    HO17    120.000    3.000
 QIX      C14    C13    H131    109.470    3.000
 QIX      C14    C13    H132    109.470    3.000
 QIX      C14    C13    C12     109.470    3.000
 QIX      H131   C13    H132    107.900    3.000
 QIX      H131   C13    C12     109.470    3.000
 QIX      H132   C13    C12     109.470    3.000
 QIX      C13    C12    H12     108.340    3.000
 QIX      C13    C12    C18     109.470    3.000
 QIX      C13    C12    C10     109.470    3.000
 QIX      H12    C12    C18     108.340    3.000
 QIX      H12    C12    C10     108.810    3.000
 QIX      C18    C12    C10     109.470    3.000
 QIX      C12    C18    H181    109.470    3.000
 QIX      C12    C18    H182    109.470    3.000
 QIX      C12    C18    C19     109.470    3.000
 QIX      H181   C18    H182    107.900    3.000
 QIX      H181   C18    C19     109.470    3.000
 QIX      H182   C18    C19     109.470    3.000
 QIX      C18    C19    C28     120.000    3.000
 QIX      C18    C19    C20     120.000    3.000
 QIX      C28    C19    C20     120.000    3.000
 QIX      C19    C28    H28     120.000    3.000
 QIX      C19    C28    C27     120.000    3.000
 QIX      H28    C28    C27     120.000    3.000
 QIX      C28    C27    C26     120.000    3.000
 QIX      C28    C27    C22     120.000    3.000
 QIX      C26    C27    C22     120.000    3.000
 QIX      C27    C26    H26     120.000    3.000
 QIX      C27    C26    C25     120.000    3.000
 QIX      H26    C26    C25     120.000    3.000
 QIX      C26    C25    H25     120.000    3.000
 QIX      C26    C25    C24     120.000    3.000
 QIX      H25    C25    C24     120.000    3.000
 QIX      C25    C24    H24     120.000    3.000
 QIX      C25    C24    C23     120.000    3.000
 QIX      H24    C24    C23     120.000    3.000
 QIX      C24    C23    H23     120.000    3.000
 QIX      C24    C23    C22     120.000    3.000
 QIX      H23    C23    C22     120.000    3.000
 QIX      C23    C22    C21     120.000    3.000
 QIX      C23    C22    C27     120.000    3.000
 QIX      C21    C22    C27     120.000    3.000
 QIX      C22    C21    H21     120.000    3.000
 QIX      C22    C21    C20     120.000    3.000
 QIX      H21    C21    C20     120.000    3.000
 QIX      C19    C20    H20     120.000    3.000
 QIX      C19    C20    C21     120.000    3.000
 QIX      H20    C20    C21     120.000    3.000
 QIX      C12    C10    O11     120.500    3.000
 QIX      C12    C10    N09     116.500    3.000
 QIX      O11    C10    N09     123.000    3.000
 QIX      C10    N09    HN09    120.000    3.000
 QIX      C10    N09    C08     121.500    3.000
 QIX      HN09   N09    C08     118.500    3.000
 QIX      N09    C08    H08     108.550    3.000
 QIX      N09    C08    C07     110.000    3.000
 QIX      N09    C08    C29     111.600    3.000
 QIX      H08    C08    C07     108.340    3.000
 QIX      H08    C08    C29     108.810    3.000
 QIX      C07    C08    C29     109.470    3.000
 QIX      C08    C07    H071    109.470    3.000
 QIX      C08    C07    H072    109.470    3.000
 QIX      C08    C07    C06     111.000    3.000
 QIX      H071   C07    H072    107.900    3.000
 QIX      H071   C07    C06     109.470    3.000
 QIX      H072   C07    C06     109.470    3.000
 QIX      C07    C06    H061    109.470    3.000
 QIX      C07    C06    H062    109.470    3.000
 QIX      C07    C06    C05     111.000    3.000
 QIX      H061   C06    H062    107.900    3.000
 QIX      H061   C06    C05     109.470    3.000
 QIX      H062   C06    C05     109.470    3.000
 QIX      C06    C05    H051    109.470    3.000
 QIX      C06    C05    H052    109.470    3.000
 QIX      C06    C05    N04     112.000    3.000
 QIX      H051   C05    H052    107.900    3.000
 QIX      H051   C05    N04     109.470    3.000
 QIX      H052   C05    N04     109.470    3.000
 QIX      C05    N04    HN04    118.500    3.000
 QIX      C05    N04    C02     121.500    3.000
 QIX      HN04   N04    C02     120.000    3.000
 QIX      N04    C02    N01     120.000    3.000
 QIX      N04    C02    N03     120.000    3.000
 QIX      N01    C02    N03     120.000    3.000
 QIX      C02    N01    HN01    120.000    3.000
 QIX      C02    N03    H032    120.000    3.000
 QIX      C02    N03    H031    120.000    3.000
 QIX      H032   N03    H031    120.000    3.000
 QIX      C08    C29    O30     120.500    3.000
 QIX      C08    C29    N31     116.500    3.000
 QIX      O30    C29    N31     123.000    3.000
 QIX      C29    N31    HN31    120.000    3.000
 QIX      C29    N31    C32     121.500    3.000
 QIX      HN31   N31    C32     118.500    3.000
 QIX      N31    C32    H321    109.470    3.000
 QIX      N31    C32    H322    109.470    3.000
 QIX      N31    C32    C43     111.600    3.000
 QIX      H321   C32    H322    107.900    3.000
 QIX      H321   C32    C43     109.470    3.000
 QIX      H322   C32    C43     109.470    3.000
 QIX      C32    C43    O44     120.500    3.000
 QIX      C32    C43    N45     116.500    3.000
 QIX      O44    C43    N45     123.000    3.000
 QIX      C43    N45    HN45    120.000    3.000
 QIX      C43    N45    C46     121.500    3.000
 QIX      HN45   N45    C46     118.500    3.000
 QIX      N45    C46    H461    109.470    3.000
 QIX      N45    C46    H462    109.470    3.000
 QIX      N45    C46    C52     111.600    3.000
 QIX      H461   C46    H462    107.900    3.000
 QIX      H461   C46    C52     109.470    3.000
 QIX      H462   C46    C52     109.470    3.000
 QIX      C46    C52    O54     120.500    3.000
 QIX      C46    C52    N53     116.500    3.000
 QIX      O54    C52    N53     123.000    3.000
 QIX      C52    N53    H532    120.000    3.000
 QIX      C52    N53    H531    120.000    3.000
 QIX      H532   N53    H531    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
 QIX      CONST_1  O15    C14    N16    O17        0.000    0.000   0
 QIX      var_1    C14    N16    O17    HO17     179.999   20.000   1
 QIX      var_2    O15    C14    C13    C12        5.958   20.000   3
 QIX      var_3    C14    C13    C12    C10     -173.742   20.000   3
 QIX      var_4    C13    C12    C18    C19     -174.557   20.000   3
 QIX      var_5    C12    C18    C19    C20       88.947   20.000   2
 QIX      CONST_2  C18    C19    C28    C27      180.000    0.000   0
 QIX      CONST_3  C19    C28    C27    C26      180.000    0.000   0
 QIX      CONST_4  C28    C27    C26    C25      180.000    0.000   0
 QIX      CONST_5  C27    C26    C25    C24        0.000    0.000   0
 QIX      CONST_6  C26    C25    C24    C23        0.000    0.000   0
 QIX      CONST_7  C25    C24    C23    C22        0.000    0.000   0
 QIX      CONST_8  C24    C23    C22    C21      180.000    0.000   0
 QIX      CONST_9  C23    C22    C27    C28      180.000    0.000   0
 QIX      CONST_10 C23    C22    C21    C20      180.000    0.000   0
 QIX      CONST_11 C18    C19    C20    C21      180.000    0.000   0
 QIX      CONST_12 C19    C20    C21    C22        0.000    0.000   0
 QIX      var_6    C13    C12    C10    N09      117.892   20.000   3
 QIX      CONST_13 C12    C10    N09    C08      180.000    0.000   0
 QIX      var_7    C10    N09    C08    C29     -154.979   20.000   3
 QIX      var_8    N09    C08    C07    C06      -65.031   20.000   3
 QIX      var_9    C08    C07    C06    C05     -179.968   20.000   3
 QIX      var_10   C07    C06    C05    N04     -179.961   20.000   3
 QIX      var_11   C06    C05    N04    C02      179.996   20.000   3
 QIX      CONST_14 C05    N04    C02    N03      180.000    0.000   0
 QIX      CONST_15 N04    C02    N01    HN01       0.000    0.000   0
 QIX      CONST_16 N04    C02    N03    H031       0.000    0.000   0
 QIX      var_12   N09    C08    C29    N31     -179.966   20.000   3
 QIX      CONST_17 C08    C29    N31    C32      180.000    0.000   0
 QIX      var_13   C29    N31    C32    C43      179.992   20.000   3
 QIX      var_14   N31    C32    C43    N45      179.989   20.000   3
 QIX      CONST_18 C32    C43    N45    C46      180.000    0.000   0
 QIX      var_15   C43    N45    C46    C52      179.977   20.000   3
 QIX      var_16   N45    C46    C52    N53     -179.971   20.000   3
 QIX      CONST_19 C46    C52    N53    H531     180.000    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
 QIX      chir_01  C08    C29    C07    N09       positiv
 QIX      chir_02  C12    C10    C13    C18       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
 QIX      plan-1    C10       0.020
 QIX      plan-1    N09       0.020
 QIX      plan-1    O11       0.020
 QIX      plan-1    C12       0.020
 QIX      plan-1    HN09      0.020
 QIX      plan-2    C20       0.020
 QIX      plan-2    C21       0.020
 QIX      plan-2    C19       0.020
 QIX      plan-2    H20       0.020
 QIX      plan-2    C28       0.020
 QIX      plan-2    C22       0.020
 QIX      plan-2    H21       0.020
 QIX      plan-2    C27       0.020
 QIX      plan-2    C23       0.020
 QIX      plan-2    C24       0.020
 QIX      plan-2    C26       0.020
 QIX      plan-2    C25       0.020
 QIX      plan-2    H24       0.020
 QIX      plan-2    H26       0.020
 QIX      plan-2    H28       0.020
 QIX      plan-2    C18       0.020
 QIX      plan-2    H25       0.020
 QIX      plan-2    H23       0.020
 QIX      plan-3    C52       0.020
 QIX      plan-3    O54       0.020
 QIX      plan-3    N53       0.020
 QIX      plan-3    C46       0.020
 QIX      plan-3    H532      0.020
 QIX      plan-3    H531      0.020
 QIX      plan-4    N53       0.020
 QIX      plan-4    C52       0.020
 QIX      plan-4    H531      0.020
 QIX      plan-4    H532      0.020
 QIX      plan-5    N45       0.020
 QIX      plan-5    C46       0.020
 QIX      plan-5    C43       0.020
 QIX      plan-5    HN45      0.020
 QIX      plan-6    C43       0.020
 QIX      plan-6    N45       0.020
 QIX      plan-6    O44       0.020
 QIX      plan-6    C32       0.020
 QIX      plan-6    HN45      0.020
 QIX      plan-7    N31       0.020
 QIX      plan-7    C32       0.020
 QIX      plan-7    C29       0.020
 QIX      plan-7    HN31      0.020
 QIX      plan-8    C29       0.020
 QIX      plan-8    N31       0.020
 QIX      plan-8    O30       0.020
 QIX      plan-8    C08       0.020
 QIX      plan-8    HN31      0.020
 QIX      plan-9    N04       0.020
 QIX      plan-9    C05       0.020
 QIX      plan-9    C02       0.020
 QIX      plan-9    HN04      0.020
 QIX      plan-10   C02       0.020
 QIX      plan-10   N04       0.020
 QIX      plan-10   N03       0.020
 QIX      plan-10   N01       0.020
 QIX      plan-10   HN01      0.020
 QIX      plan-10   HN04      0.020
 QIX      plan-10   H032      0.020
 QIX      plan-10   H031      0.020
 QIX      plan-11   N03       0.020
 QIX      plan-11   C02       0.020
 QIX      plan-11   H031      0.020
 QIX      plan-11   H032      0.020
 QIX      plan-12   N09       0.020
 QIX      plan-12   C10       0.020
 QIX      plan-12   C08       0.020
 QIX      plan-12   HN09      0.020
 QIX      plan-13   C14       0.020
 QIX      plan-13   C13       0.020
 QIX      plan-13   N16       0.020
 QIX      plan-13   O15       0.020
 QIX      plan-13   HN16      0.020
 QIX      plan-14   N16       0.020
 QIX      plan-14   C14       0.020
 QIX      plan-14   O17       0.020
 QIX      plan-14   HN16      0.020
# ------------------------------------------------------