File: DAY.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
DAY      DAY '1-[(1R,2R,3aS,3bS,10aR,10bS,11S,12aS' non-polymer        72  36 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DAY
#
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
 DAY           O3     O    O         0.000      0.000    0.000    0.000
 DAY           C20    C    C         0.000     -0.610    0.389   -0.967
 DAY           C21    C    CH2       0.000     -0.174    1.643   -1.679
 DAY           H21    H    H         0.000     -0.986    2.373   -1.658
 DAY           H21A   H    H         0.000      0.072    1.404   -2.716
 DAY           O4     O    OH1       0.000      0.975    2.186   -1.028
 DAY           HO4    H    H         0.000      1.254    2.990   -1.486
 DAY           C17    C    CT        0.000     -1.809   -0.380   -1.459
 DAY           O2     O    OH1       0.000     -1.916   -0.276   -2.880
 DAY           HO2    H    H         0.000     -1.104   -0.607   -3.289
 DAY           C16    C    CH1       0.000     -1.705   -1.867   -1.037
 DAY           H16    H    H         0.000     -0.807   -2.023   -0.422
 DAY           C30    C    CH3       0.000     -1.654   -2.762   -2.276
 DAY           H30B   H    H         0.000     -0.794   -2.526   -2.849
 DAY           H30A   H    H         0.000     -1.610   -3.778   -1.978
 DAY           H30    H    H         0.000     -2.522   -2.605   -2.863
 DAY           C15    C    CH2       0.000     -2.980   -2.178   -0.207
 DAY           H15    H    H         0.000     -2.823   -2.053    0.866
 DAY           H15A   H    H         0.000     -3.375   -3.177   -0.403
 DAY           C14    C    CH1       0.000     -3.978   -1.127   -0.705
 DAY           H14    H    H         0.000     -4.368   -1.398   -1.696
 DAY           C8     C    CH1       0.000     -5.111   -0.784    0.240
 DAY           H8     H    H         0.000     -4.686   -0.392    1.175
 DAY           C7     C    C1        0.000     -5.966   -1.966    0.559
 DAY           H7     H    H         0.000     -5.496   -2.930    0.657
 DAY           C6     C    C         0.000     -7.281   -1.882    0.727
 DAY           C28    C    CH3       0.000     -8.072   -3.119    1.069
 DAY           H28B   H    H         0.000     -7.464   -3.788    1.621
 DAY           H28A   H    H         0.000     -8.917   -2.851    1.650
 DAY           H28    H    H         0.000     -8.395   -3.591    0.177
 DAY           C13    C    CT        0.000     -3.079    0.139   -0.795
 DAY           C18    C    CH3       0.000     -2.757    0.626    0.619
 DAY           H18B   H    H         0.000     -2.109   -0.065    1.092
 DAY           H18A   H    H         0.000     -2.286    1.573    0.568
 DAY           H18    H    H         0.000     -3.653    0.708    1.178
 DAY           C12    C    CH2       0.000     -3.851    1.209   -1.538
 DAY           H12    H    H         0.000     -4.170    0.838   -2.515
 DAY           H12A   H    H         0.000     -3.233    2.099   -1.672
 DAY           C11    C    CH1       0.000     -5.090    1.563   -0.693
 DAY           H11    H    H         0.000     -5.695    2.306   -1.231
 DAY           O1     O    OH1       0.000     -4.666    2.117    0.554
 DAY           HO1    H    H         0.000     -4.128    2.904    0.391
 DAY           C9     C    CH1       0.000     -5.935    0.324   -0.430
 DAY           H9     H    H         0.000     -6.304   -0.054   -1.394
 DAY           C10    C    CT        0.000     -7.139    0.642    0.454
 DAY           C1     C    CH2       0.000     -7.813    1.924    0.050
 DAY           H1A    H    H         0.000     -7.463    2.173   -0.954
 DAY           H1     H    H         0.000     -7.488    2.697    0.749
 DAY           C19    C    CH3       0.000     -6.548    0.898    1.842
 DAY           H19B   H    H         0.000     -6.031    1.823    1.841
 DAY           H19A   H    H         0.000     -7.327    0.931    2.559
 DAY           H19    H    H         0.000     -5.875    0.118    2.090
 DAY           C5     C    C         0.000     -7.973   -0.587    0.584
 DAY           C4     C    C1        0.000     -9.324   -0.597    0.547
 DAY           H4     H    H         0.000     -9.877   -1.509    0.699
 DAY           C3     C    CR5       0.000    -10.012    0.669    0.294
 DAY           N1     N    NR5       0.000    -11.334    0.963    0.233
 DAY           N2     N    NRD5      0.000    -11.446    2.332   -0.059
 DAY           C22    C    CR15      0.000    -10.242    2.845   -0.164
 DAY           H22    H    H         0.000    -10.015    3.881   -0.384
 DAY           C2     C    CR5       0.000     -9.308    1.842    0.053
 DAY           C24    C    CR6       0.000    -12.393    0.067    0.425
 DAY           C27    C    CR16      0.000    -12.275   -1.250    0.002
 DAY           H27    H    H         0.000    -11.368   -1.583   -0.486
 DAY           C29    C    CR16      0.000    -13.317   -2.134    0.203
 DAY           H29    H    H         0.000    -13.222   -3.164   -0.119
 DAY           C26    C    CR16      0.000    -14.481   -1.706    0.815
 DAY           H26    H    H         0.000    -15.298   -2.400    0.968
 DAY           C25    C    CR16      0.000    -14.603   -0.393    1.234
 DAY           H25    H    H         0.000    -15.516   -0.061    1.713
 DAY           C23    C    CR16      0.000    -13.562    0.494    1.041
 DAY           H23    H    H         0.000    -13.658    1.522    1.369
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
 DAY      O3     n/a    C20    START
 DAY      C20    O3     C17    .
 DAY      C21    C20    O4     .
 DAY      H21    C21    .      .
 DAY      H21A   C21    .      .
 DAY      O4     C21    HO4    .
 DAY      HO4    O4     .      .
 DAY      C17    C20    C13    .
 DAY      O2     C17    HO2    .
 DAY      HO2    O2     .      .
 DAY      C16    C17    C15    .
 DAY      H16    C16    .      .
 DAY      C30    C16    H30    .
 DAY      H30B   C30    .      .
 DAY      H30A   C30    .      .
 DAY      H30    C30    .      .
 DAY      C15    C16    C14    .
 DAY      H15    C15    .      .
 DAY      H15A   C15    .      .
 DAY      C14    C15    C8     .
 DAY      H14    C14    .      .
 DAY      C8     C14    C7     .
 DAY      H8     C8     .      .
 DAY      C7     C8     C6     .
 DAY      H7     C7     .      .
 DAY      C6     C7     C28    .
 DAY      C28    C6     H28    .
 DAY      H28B   C28    .      .
 DAY      H28A   C28    .      .
 DAY      H28    C28    .      .
 DAY      C13    C17    C12    .
 DAY      C18    C13    H18    .
 DAY      H18B   C18    .      .
 DAY      H18A   C18    .      .
 DAY      H18    C18    .      .
 DAY      C12    C13    C11    .
 DAY      H12    C12    .      .
 DAY      H12A   C12    .      .
 DAY      C11    C12    C9     .
 DAY      H11    C11    .      .
 DAY      O1     C11    HO1    .
 DAY      HO1    O1     .      .
 DAY      C9     C11    C10    .
 DAY      H9     C9     .      .
 DAY      C10    C9     C5     .
 DAY      C1     C10    H1     .
 DAY      H1A    C1     .      .
 DAY      H1     C1     .      .
 DAY      C19    C10    H19    .
 DAY      H19B   C19    .      .
 DAY      H19A   C19    .      .
 DAY      H19    C19    .      .
 DAY      C5     C10    C4     .
 DAY      C4     C5     C3     .
 DAY      H4     C4     .      .
 DAY      C3     C4     N1     .
 DAY      N1     C3     C24    .
 DAY      N2     N1     C22    .
 DAY      C22    N2     C2     .
 DAY      H22    C22    .      .
 DAY      C2     C22    .      .
 DAY      C24    N1     C27    .
 DAY      C27    C24    C29    .
 DAY      H27    C27    .      .
 DAY      C29    C27    C26    .
 DAY      H29    C29    .      .
 DAY      C26    C29    C25    .
 DAY      H26    C26    .      .
 DAY      C25    C26    C23    .
 DAY      H25    C25    .      .
 DAY      C23    C25    H23    .
 DAY      H23    C23    .      END
 DAY      C1     C2     .    ADD
 DAY      C2     C3     .    ADD
 DAY      C5     C6     .    ADD
 DAY      C8     C9     .    ADD
 DAY      C13    C14    .    ADD
 DAY      C23    C24    .    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
 DAY      C1     C10       single      1.524    0.020
 DAY      C1     C2        single      1.510    0.020
 DAY      H1     C1        single      1.092    0.020
 DAY      O1     C11       single      1.432    0.020
 DAY      HO1    O1        single      0.967    0.020
 DAY      C2     C3        double      1.490    0.020
 DAY      C2     C22       single      1.387    0.020
 DAY      C3     C4        single      1.483    0.020
 DAY      N1     C3        single      1.337    0.020
 DAY      C4     C5        double      1.340    0.020
 DAY      H4     C4        single      1.077    0.020
 DAY      C5     C6        single      1.460    0.020
 DAY      C5     C10       single      1.507    0.020
 DAY      H1A    C1        single      1.092    0.020
 DAY      C28    C6        single      1.500    0.020
 DAY      C6     C7        double      1.340    0.020
 DAY      C7     C8        single      1.510    0.020
 DAY      H7     C7        single      1.077    0.020
 DAY      C8     C14       single      1.524    0.020
 DAY      C8     C9        single      1.524    0.020
 DAY      H8     C8        single      1.099    0.020
 DAY      C10    C9        single      1.524    0.020
 DAY      C9     C11       single      1.524    0.020
 DAY      H9     C9        single      1.099    0.020
 DAY      C19    C10       single      1.524    0.020
 DAY      C11    C12       single      1.524    0.020
 DAY      H11    C11       single      1.099    0.020
 DAY      C12    C13       single      1.524    0.020
 DAY      H12    C12       single      1.092    0.020
 DAY      H12A   C12       single      1.092    0.020
 DAY      C13    C14       single      1.524    0.020
 DAY      C18    C13       single      1.524    0.020
 DAY      C13    C17       single      1.524    0.020
 DAY      C14    C15       single      1.524    0.020
 DAY      H14    C14       single      1.099    0.020
 DAY      C15    C16       single      1.524    0.020
 DAY      H15    C15       single      1.092    0.020
 DAY      H15A   C15       single      1.092    0.020
 DAY      C30    C16       single      1.524    0.020
 DAY      C16    C17       single      1.524    0.020
 DAY      H16    C16       single      1.099    0.020
 DAY      O2     C17       single      1.432    0.020
 DAY      C17    C20       single      1.507    0.020
 DAY      H18    C18       single      1.059    0.020
 DAY      H18A   C18       single      1.059    0.020
 DAY      H18B   C18       single      1.059    0.020
 DAY      H19    C19       single      1.059    0.020
 DAY      H19A   C19       single      1.059    0.020
 DAY      H19B   C19       single      1.059    0.020
 DAY      C20    O3        double      1.220    0.020
 DAY      C21    C20       single      1.510    0.020
 DAY      O4     C21       single      1.432    0.020
 DAY      H21    C21       single      1.092    0.020
 DAY      H21A   C21       single      1.092    0.020
 DAY      C24    N1        single      1.337    0.020
 DAY      N2     N1        single      1.402    0.020
 DAY      HO2    O2        single      0.967    0.020
 DAY      HO4    O4        single      0.967    0.020
 DAY      C22    N2        double      1.350    0.020
 DAY      H22    C22       single      1.083    0.020
 DAY      C23    C25       double      1.390    0.020
 DAY      C23    C24       single      1.390    0.020
 DAY      H23    C23       single      1.083    0.020
 DAY      C27    C24       double      1.390    0.020
 DAY      C25    C26       single      1.390    0.020
 DAY      H25    C25       single      1.083    0.020
 DAY      C26    C29       double      1.390    0.020
 DAY      H26    C26       single      1.083    0.020
 DAY      C29    C27       single      1.390    0.020
 DAY      H27    C27       single      1.083    0.020
 DAY      H29    C29       single      1.083    0.020
 DAY      H28    C28       single      1.059    0.020
 DAY      H28A   C28       single      1.059    0.020
 DAY      H28B   C28       single      1.059    0.020
 DAY      H30    C30       single      1.059    0.020
 DAY      H30A   C30       single      1.059    0.020
 DAY      H30B   C30       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
 DAY      O3     C20    C21     120.500    3.000
 DAY      O3     C20    C17     120.500    3.000
 DAY      C21    C20    C17     120.000    3.000
 DAY      C20    C21    H21     109.470    3.000
 DAY      C20    C21    H21A    109.470    3.000
 DAY      C20    C21    O4      109.500    3.000
 DAY      H21    C21    H21A    107.900    3.000
 DAY      H21    C21    O4      109.470    3.000
 DAY      H21A   C21    O4      109.470    3.000
 DAY      C21    O4     HO4     109.470    3.000
 DAY      C20    C17    O2      109.470    3.000
 DAY      C20    C17    C16     109.470    3.000
 DAY      C20    C17    C13     111.000    3.000
 DAY      O2     C17    C16     109.470    3.000
 DAY      O2     C17    C13     109.470    3.000
 DAY      C16    C17    C13     111.000    3.000
 DAY      C17    O2     HO2     109.470    3.000
 DAY      C17    C16    H16     108.340    3.000
 DAY      C17    C16    C30     111.000    3.000
 DAY      C17    C16    C15     111.000    3.000
 DAY      H16    C16    C30     108.340    3.000
 DAY      H16    C16    C15     108.340    3.000
 DAY      C30    C16    C15     111.000    3.000
 DAY      C16    C30    H30B    109.470    3.000
 DAY      C16    C30    H30A    109.470    3.000
 DAY      C16    C30    H30     109.470    3.000
 DAY      H30B   C30    H30A    109.470    3.000
 DAY      H30B   C30    H30     109.470    3.000
 DAY      H30A   C30    H30     109.470    3.000
 DAY      C16    C15    H15     109.470    3.000
 DAY      C16    C15    H15A    109.470    3.000
 DAY      C16    C15    C14     111.000    3.000
 DAY      H15    C15    H15A    107.900    3.000
 DAY      H15    C15    C14     109.470    3.000
 DAY      H15A   C15    C14     109.470    3.000
 DAY      C15    C14    H14     108.340    3.000
 DAY      C15    C14    C8      111.000    3.000
 DAY      C15    C14    C13     111.000    3.000
 DAY      H14    C14    C8      108.340    3.000
 DAY      H14    C14    C13     108.340    3.000
 DAY      C8     C14    C13     111.000    3.000
 DAY      C14    C8     H8      108.340    3.000
 DAY      C14    C8     C7      109.470    3.000
 DAY      C14    C8     C9      111.000    3.000
 DAY      H8     C8     C7      108.810    3.000
 DAY      H8     C8     C9      108.340    3.000
 DAY      C7     C8     C9      109.470    3.000
 DAY      C8     C7     H7      120.000    3.000
 DAY      C8     C7     C6      120.500    3.000
 DAY      H7     C7     C6      120.000    3.000
 DAY      C7     C6     C28     120.000    3.000
 DAY      C7     C6     C5      120.000    3.000
 DAY      C28    C6     C5      120.000    3.000
 DAY      C6     C28    H28B    109.470    3.000
 DAY      C6     C28    H28A    109.470    3.000
 DAY      C6     C28    H28     109.470    3.000
 DAY      H28B   C28    H28A    109.470    3.000
 DAY      H28B   C28    H28     109.470    3.000
 DAY      H28A   C28    H28     109.470    3.000
 DAY      C17    C13    C18     111.000    3.000
 DAY      C17    C13    C12     111.000    3.000
 DAY      C17    C13    C14     111.000    3.000
 DAY      C18    C13    C12     111.000    3.000
 DAY      C18    C13    C14     111.000    3.000
 DAY      C12    C13    C14     111.000    3.000
 DAY      C13    C18    H18B    109.470    3.000
 DAY      C13    C18    H18A    109.470    3.000
 DAY      C13    C18    H18     109.470    3.000
 DAY      H18B   C18    H18A    109.470    3.000
 DAY      H18B   C18    H18     109.470    3.000
 DAY      H18A   C18    H18     109.470    3.000
 DAY      C13    C12    H12     109.470    3.000
 DAY      C13    C12    H12A    109.470    3.000
 DAY      C13    C12    C11     111.000    3.000
 DAY      H12    C12    H12A    107.900    3.000
 DAY      H12    C12    C11     109.470    3.000
 DAY      H12A   C12    C11     109.470    3.000
 DAY      C12    C11    H11     108.340    3.000
 DAY      C12    C11    O1      109.470    3.000
 DAY      C12    C11    C9      111.000    3.000
 DAY      H11    C11    O1      109.470    3.000
 DAY      H11    C11    C9      108.340    3.000
 DAY      O1     C11    C9      109.470    3.000
 DAY      C11    O1     HO1     109.470    3.000
 DAY      C11    C9     H9      108.340    3.000
 DAY      C11    C9     C10     111.000    3.000
 DAY      C11    C9     C8      111.000    3.000
 DAY      H9     C9     C10     108.340    3.000
 DAY      H9     C9     C8      108.340    3.000
 DAY      C10    C9     C8      111.000    3.000
 DAY      C9     C10    C1      111.000    3.000
 DAY      C9     C10    C19     111.000    3.000
 DAY      C9     C10    C5      109.470    3.000
 DAY      C1     C10    C19     111.000    3.000
 DAY      C1     C10    C5      109.470    3.000
 DAY      C19    C10    C5      109.470    3.000
 DAY      C10    C1     H1A     109.470    3.000
 DAY      C10    C1     H1      109.470    3.000
 DAY      C10    C1     C2      109.470    3.000
 DAY      H1A    C1     H1      107.900    3.000
 DAY      H1A    C1     C2      109.470    3.000
 DAY      H1     C1     C2      109.470    3.000
 DAY      C10    C19    H19B    109.470    3.000
 DAY      C10    C19    H19A    109.470    3.000
 DAY      C10    C19    H19     109.470    3.000
 DAY      H19B   C19    H19A    109.470    3.000
 DAY      H19B   C19    H19     109.470    3.000
 DAY      H19A   C19    H19     109.470    3.000
 DAY      C10    C5     C4      120.000    3.000
 DAY      C10    C5     C6      120.000    3.000
 DAY      C4     C5     C6      120.000    3.000
 DAY      C5     C4     H4      120.000    3.000
 DAY      C5     C4     C3      120.000    3.000
 DAY      H4     C4     C3      120.000    3.000
 DAY      C4     C3     N1      108.000    3.000
 DAY      C4     C3     C2      117.000    3.000
 DAY      N1     C3     C2      108.000    3.000
 DAY      C3     N1     N2      108.000    3.000
 DAY      C3     N1     C24     108.000    3.000
 DAY      N2     N1     C24     108.000    3.000
 DAY      N1     N2     C22     108.000    3.000
 DAY      N2     C22    H22     126.000    3.000
 DAY      N2     C22    C2      108.000    3.000
 DAY      H22    C22    C2      126.000    3.000
 DAY      C22    C2     C1      126.000    3.000
 DAY      C22    C2     C3      108.000    3.000
 DAY      C1     C2     C3      126.000    3.000
 DAY      N1     C24    C27     132.000    3.000
 DAY      N1     C24    C23     132.000    3.000
 DAY      C27    C24    C23     120.000    3.000
 DAY      C24    C27    H27     120.000    3.000
 DAY      C24    C27    C29     120.000    3.000
 DAY      H27    C27    C29     120.000    3.000
 DAY      C27    C29    H29     120.000    3.000
 DAY      C27    C29    C26     120.000    3.000
 DAY      H29    C29    C26     120.000    3.000
 DAY      C29    C26    H26     120.000    3.000
 DAY      C29    C26    C25     120.000    3.000
 DAY      H26    C26    C25     120.000    3.000
 DAY      C26    C25    H25     120.000    3.000
 DAY      C26    C25    C23     120.000    3.000
 DAY      H25    C25    C23     120.000    3.000
 DAY      C25    C23    H23     120.000    3.000
 DAY      C25    C23    C24     120.000    3.000
 DAY      H23    C23    C24     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
 DAY      var_1    O3     C20    C21    O4         0.015   20.000   3
 DAY      var_2    C20    C21    O4     HO4      179.946   20.000   1
 DAY      var_3    O3     C20    C17    C13       90.609   20.000   1
 DAY      var_4    C20    C17    O2     HO2       57.893   20.000   1
 DAY      var_5    C20    C17    C16    C15      120.000   20.000   1
 DAY      var_6    C17    C16    C30    H30      -58.429   20.000   3
 DAY      var_7    C17    C16    C15    C14       30.000   20.000   3
 DAY      var_8    C16    C15    C14    C8      -150.000   20.000   3
 DAY      var_9    C15    C14    C8     C7       -60.000   20.000   3
 DAY      var_10   C14    C8     C9     C11      -60.000   20.000   3
 DAY      var_11   C14    C8     C7     C6      -150.000   20.000   1
 DAY      var_12   C8     C7     C6     C28      180.000   20.000   1
 DAY      var_13   C7     C6     C28    H28      -90.045   20.000   1
 DAY      var_14   C20    C17    C13    C12       90.000   20.000   1
 DAY      var_15   C17    C13    C14    C15       30.000   20.000   1
 DAY      var_16   C17    C13    C18    H18     -163.008   20.000   1
 DAY      var_17   C17    C13    C12    C11      180.000   20.000   1
 DAY      var_18   C13    C12    C11    C9       -60.000   20.000   3
 DAY      var_19   C12    C11    O1     HO1       58.733   20.000   1
 DAY      var_20   C12    C11    C9     C10      180.000   20.000   3
 DAY      var_21   C11    C9     C10    C5       180.000   20.000   1
 DAY      var_22   C9     C10    C1     C2       150.000   20.000   1
 DAY      var_23   C10    C1     C2     C22      180.000   20.000   2
 DAY      var_24   C9     C10    C19    H19      -48.497   20.000   1
 DAY      var_25   C9     C10    C5     C4      -150.000   20.000   1
 DAY      var_26   C10    C5     C6     C7         0.000   20.000   1
 DAY      var_27   C10    C5     C4     C3         0.000   20.000   1
 DAY      var_28   C5     C4     C3     N1       180.000   20.000   1
 DAY      CONST_1  C4     C3     N1     C24        0.000    0.000   0
 DAY      CONST_2  C3     N1     N2     C22        0.000    0.000   0
 DAY      CONST_3  N1     N2     C22    C2         0.000    0.000   0
 DAY      CONST_4  N2     C22    C2     C1       180.000    0.000   0
 DAY      CONST_5  C22    C2     C3     C4       180.000    0.000   0
 DAY      var_29   C3     N1     C24    C27      -35.003   20.000   1
 DAY      CONST_6  N1     C24    C27    C29      180.000    0.000   0
 DAY      CONST_7  C24    C27    C29    C26        0.000    0.000   0
 DAY      CONST_8  C27    C29    C26    C25        0.000    0.000   0
 DAY      CONST_9  C29    C26    C25    C23        0.000    0.000   0
 DAY      CONST_10 C26    C25    C23    C24        0.000    0.000   0
 DAY      CONST_11 C25    C23    C24    N1       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
 DAY      chir_01  C8     C7     C9     C14       positiv
 DAY      chir_02  C9     C8     C10    C11       negativ
 DAY      chir_03  C10    C1     C5     C9        negativ
 DAY      chir_04  C11    O1     C9     C12       positiv
 DAY      chir_05  C13    C12    C14    C17       negativ
 DAY      chir_06  C14    C8     C13    C15       negativ
 DAY      chir_07  C16    C15    C17    C30       positiv
 DAY      chir_08  C17    C13    C16    C20       positiv
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
 DAY      plan-1    C2        0.020
 DAY      plan-1    C1        0.020
 DAY      plan-1    C3        0.020
 DAY      plan-1    C22       0.020
 DAY      plan-1    N1        0.020
 DAY      plan-1    N2        0.020
 DAY      plan-1    C4        0.020
 DAY      plan-1    C24       0.020
 DAY      plan-1    H22       0.020
 DAY      plan-1    H4        0.020
 DAY      plan-2    C4        0.020
 DAY      plan-2    C3        0.020
 DAY      plan-2    C5        0.020
 DAY      plan-2    H4        0.020
 DAY      plan-3    C5        0.020
 DAY      plan-3    C4        0.020
 DAY      plan-3    C6        0.020
 DAY      plan-3    C10       0.020
 DAY      plan-3    H4        0.020
 DAY      plan-4    C6        0.020
 DAY      plan-4    C5        0.020
 DAY      plan-4    C7        0.020
 DAY      plan-4    C28       0.020
 DAY      plan-4    H7        0.020
 DAY      plan-5    C7        0.020
 DAY      plan-5    C6        0.020
 DAY      plan-5    C8        0.020
 DAY      plan-5    H7        0.020
 DAY      plan-6    C20       0.020
 DAY      plan-6    C17       0.020
 DAY      plan-6    C21       0.020
 DAY      plan-6    O3        0.020
 DAY      plan-7    C23       0.020
 DAY      plan-7    C24       0.020
 DAY      plan-7    C25       0.020
 DAY      plan-7    H23       0.020
 DAY      plan-7    C26       0.020
 DAY      plan-7    C27       0.020
 DAY      plan-7    C29       0.020
 DAY      plan-7    N1        0.020
 DAY      plan-7    H25       0.020
 DAY      plan-7    H26       0.020
 DAY      plan-7    H27       0.020
 DAY      plan-7    H29       0.020
# ------------------------------------------------------