File: 997.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
997      997 '"1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PR' non-polymer        81  39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_997
#
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
 997           O29    O    O         0.000      0.000    0.000    0.000
 997           C24    C    C         0.000     -0.521    0.937   -0.566
 997           C28    C    CH1       0.000      0.327    1.928   -1.320
 997           HAA    H    H         0.000      0.190    2.930   -0.889
 997           C31    C    CH3       0.000     -0.094    1.944   -2.791
 997           HB3    H    H         0.000     -1.113    2.223   -2.865
 997           HB2    H    H         0.000      0.501    2.641   -3.323
 997           HB1    H    H         0.000      0.038    0.979   -3.207
 997           N30    N    NH1       0.000      1.740    1.541   -1.219
 997           H30    H    H         0.000      2.100    0.612   -1.054
 997           CNM    C    CH3       0.000      2.528    2.766   -1.404
 997           HM3    H    H         0.000      2.277    3.470   -0.652
 997           HM2    H    H         0.000      3.562    2.539   -1.340
 997           HM1    H    H         0.000      2.321    3.183   -2.357
 997           N22    N    NH1       0.000     -1.859    1.092   -0.521
 997           HN22   H    H         0.000     -2.293    1.873   -0.992
 997           C20    C    CH1       0.000     -2.684    0.128    0.212
 997           HTA    H    H         0.000     -2.248   -0.876    0.115
 997           C23    C    CT        0.000     -2.736    0.521    1.690
 997           C27    C    CH3       0.000     -1.331    0.434    2.291
 997           HT33   H    H         0.000     -1.365    0.705    3.314
 997           HT32   H    H         0.000     -0.968   -0.558    2.202
 997           HT31   H    H         0.000     -0.683    1.093    1.773
 997           C26    C    CH3       0.000     -3.671   -0.431    2.439
 997           HT23   H    H         0.000     -3.737   -0.138    3.454
 997           HT22   H    H         0.000     -4.635   -0.399    2.000
 997           HT21   H    H         0.000     -3.291   -1.419    2.382
 997           C25    C    CH3       0.000     -3.257    1.954    1.819
 997           HT13   H    H         0.000     -3.293    2.227    2.842
 997           HT12   H    H         0.000     -2.610    2.614    1.302
 997           HT11   H    H         0.000     -4.229    2.016    1.403
 997           C17    C    C         0.000     -4.080    0.126   -0.356
 997           O21    O    O         0.000     -4.561    1.154   -0.785
 997           N15    N    N         0.000     -4.793   -1.017   -0.388
 997           C18    C    CH2       0.000     -4.294   -2.352   -0.012
 997           HR1    H    H         0.000     -4.382   -2.529    1.062
 997           HR2    H    H         0.000     -3.255   -2.497   -0.319
 997           C19    C    CH1       0.000     -5.202   -3.346   -0.777
 997           HQ1    H    H         0.000     -4.873   -3.456   -1.820
 997           OQ2    O    O2        0.000     -5.246   -4.613   -0.118
 997           C      C    CR6       0.000     -4.161   -5.313   -0.541
 997           C22    C    CR16      0.000     -3.985   -6.630   -0.143
 997           HD2    H    H         0.000     -4.710   -7.100    0.510
 997           C21    C    CR16      0.000     -2.885   -7.342   -0.580
 997           HE2    H    H         0.000     -2.753   -8.373   -0.277
 997           C15    C    CR16      0.000     -1.953   -6.740   -1.405
 997           HZ     H    H         0.000     -1.089   -7.298   -1.743
 997           C14    C    CR16      0.000     -2.123   -5.425   -1.798
 997           HE1    H    H         0.000     -1.391   -4.954   -2.443
 997           C5     C    CR16      0.000     -3.225   -4.710   -1.368
 997           HD1    H    H         0.000     -3.357   -3.681   -1.677
 997           C16    C    CH2       0.000     -6.578   -2.631   -0.701
 997           HP1    H    H         0.000     -7.095   -2.816    0.243
 997           HP2    H    H         0.000     -7.234   -2.896   -1.533
 997           C13    C    CH1       0.000     -6.199   -1.138   -0.798
 997           HPA    H    H         0.000     -6.317   -0.791   -1.834
 997           C10    C    C         0.000     -7.082   -0.326    0.116
 997           O14    O    O         0.000     -6.592    0.309    1.026
 997           N5     N    NH1       0.000     -8.415   -0.306   -0.078
 997           HN5    H    H         0.000     -8.824   -0.836   -0.834
 997           C2     C    CH1       0.000     -9.273    0.483    0.810
 997           H43    H    H         0.000     -8.860    0.459    1.829
 997           C6     C    CH2       0.000    -10.676   -0.119    0.821
 997           HS1    H    H         0.000    -10.663   -1.088    1.323
 997           HS2    H    H         0.000    -11.036   -0.246   -0.203
 997           C11    C    CH2       0.000    -11.607    0.838    1.576
 997           HV1    H    H         0.000    -11.162    1.111    2.535
 997           HV2    H    H         0.000    -12.573    0.359    1.748
 997           C7     C    CH2       0.000    -11.802    2.091    0.727
 997           HW1    H    H         0.000    -12.335    2.839    1.318
 997           HW2    H    H         0.000    -12.395    1.833   -0.153
 997           C3     C    CR6       0.000    -10.472    2.649    0.291
 997           C1     C    CR6       0.000     -9.313    1.908    0.325
 997           C8     C    CR16      0.000    -10.436    3.963   -0.159
 997           H36    H    H         0.000    -11.348    4.547   -0.183
 997           C12    C    CR16      0.000     -9.250    4.529   -0.576
 997           H33    H    H         0.000     -9.231    5.554   -0.925
 997           C9     C    CR16      0.000     -8.085    3.785   -0.545
 997           H34    H    H         0.000     -7.151    4.223   -0.873
 997           C4     C    CR16      0.000     -8.117    2.481   -0.096
 997           H35    H    H         0.000     -7.204    1.899   -0.070
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
 997      O29    n/a    C24    START
 997      C24    O29    N22    .
 997      C28    C24    N30    .
 997      HAA    C28    .      .
 997      C31    C28    HB1    .
 997      HB3    C31    .      .
 997      HB2    C31    .      .
 997      HB1    C31    .      .
 997      N30    C28    CNM    .
 997      H30    N30    .      .
 997      CNM    N30    HM1    .
 997      HM3    CNM    .      .
 997      HM2    CNM    .      .
 997      HM1    CNM    .      .
 997      N22    C24    C20    .
 997      HN22   N22    .      .
 997      C20    N22    C17    .
 997      HTA    C20    .      .
 997      C23    C20    C25    .
 997      C27    C23    HT31   .
 997      HT33   C27    .      .
 997      HT32   C27    .      .
 997      HT31   C27    .      .
 997      C26    C23    HT21   .
 997      HT23   C26    .      .
 997      HT22   C26    .      .
 997      HT21   C26    .      .
 997      C25    C23    HT11   .
 997      HT13   C25    .      .
 997      HT12   C25    .      .
 997      HT11   C25    .      .
 997      C17    C20    N15    .
 997      O21    C17    .      .
 997      N15    C17    C18    .
 997      C18    N15    C19    .
 997      HR1    C18    .      .
 997      HR2    C18    .      .
 997      C19    C18    C16    .
 997      HQ1    C19    .      .
 997      OQ2    C19    C      .
 997      C      OQ2    C22    .
 997      C22    C      C21    .
 997      HD2    C22    .      .
 997      C21    C22    C15    .
 997      HE2    C21    .      .
 997      C15    C21    C14    .
 997      HZ     C15    .      .
 997      C14    C15    C5     .
 997      HE1    C14    .      .
 997      C5     C14    HD1    .
 997      HD1    C5     .      .
 997      C16    C19    C13    .
 997      HP1    C16    .      .
 997      HP2    C16    .      .
 997      C13    C16    C10    .
 997      HPA    C13    .      .
 997      C10    C13    N5     .
 997      O14    C10    .      .
 997      N5     C10    C2     .
 997      HN5    N5     .      .
 997      C2     N5     C6     .
 997      H43    C2     .      .
 997      C6     C2     C11    .
 997      HS1    C6     .      .
 997      HS2    C6     .      .
 997      C11    C6     C7     .
 997      HV1    C11    .      .
 997      HV2    C11    .      .
 997      C7     C11    C3     .
 997      HW1    C7     .      .
 997      HW2    C7     .      .
 997      C3     C7     C8     .
 997      C1     C3     .      .
 997      C8     C3     C12    .
 997      H36    C8     .      .
 997      C12    C8     C9     .
 997      H33    C12    .      .
 997      C9     C12    C4     .
 997      H34    C9     .      .
 997      C4     C9     H35    .
 997      H35    C4     .      END
 997      C1     C2     .    ADD
 997      C1     C4     .    ADD
 997      C13    N15    .    ADD
 997      C      C5     .    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
 997      C1     C2        single      1.480    0.020
 997      C1     C3        double      1.487    0.020
 997      C1     C4        single      1.390    0.020
 997      C2     N5        single      1.450    0.020
 997      C6     C2        single      1.524    0.020
 997      H43    C2        single      1.099    0.020
 997      C3     C7        single      1.511    0.020
 997      C8     C3        single      1.390    0.020
 997      C4     C9        double      1.390    0.020
 997      H35    C4        single      1.083    0.020
 997      N5     C10       single      1.330    0.020
 997      HN5    N5        single      1.010    0.020
 997      C11    C6        single      1.524    0.020
 997      HS1    C6        single      1.092    0.020
 997      HS2    C6        single      1.092    0.020
 997      C7     C11       single      1.524    0.020
 997      HW1    C7        single      1.092    0.020
 997      HW2    C7        single      1.092    0.020
 997      C12    C8        double      1.390    0.020
 997      H36    C8        single      1.083    0.020
 997      C9     C12       single      1.390    0.020
 997      H34    C9        single      1.083    0.020
 997      C10    C13       single      1.500    0.020
 997      O14    C10       double      1.220    0.020
 997      HV1    C11       single      1.092    0.020
 997      HV2    C11       single      1.092    0.020
 997      H33    C12       single      1.083    0.020
 997      C13    N15       single      1.455    0.020
 997      C13    C16       single      1.524    0.020
 997      HPA    C13       single      1.099    0.020
 997      N15    C17       single      1.330    0.020
 997      C18    N15       single      1.455    0.020
 997      C16    C19       single      1.524    0.020
 997      HP1    C16       single      1.092    0.020
 997      HP2    C16       single      1.092    0.020
 997      C17    C20       single      1.500    0.020
 997      O21    C17       double      1.220    0.020
 997      C19    C18       single      1.524    0.020
 997      HR1    C18       single      1.092    0.020
 997      HR2    C18       single      1.092    0.020
 997      OQ2    C19       single      1.426    0.020
 997      HQ1    C19       single      1.099    0.020
 997      C20    N22       single      1.450    0.020
 997      C23    C20       single      1.524    0.020
 997      HTA    C20       single      1.099    0.020
 997      N22    C24       single      1.330    0.020
 997      HN22   N22       single      1.010    0.020
 997      C25    C23       single      1.524    0.020
 997      C26    C23       single      1.524    0.020
 997      C27    C23       single      1.524    0.020
 997      C28    C24       single      1.500    0.020
 997      C24    O29       double      1.220    0.020
 997      HT11   C25       single      1.059    0.020
 997      HT12   C25       single      1.059    0.020
 997      HT13   C25       single      1.059    0.020
 997      HT21   C26       single      1.059    0.020
 997      HT22   C26       single      1.059    0.020
 997      HT23   C26       single      1.059    0.020
 997      HT31   C27       single      1.059    0.020
 997      HT32   C27       single      1.059    0.020
 997      HT33   C27       single      1.059    0.020
 997      N30    C28       single      1.450    0.020
 997      C31    C28       single      1.524    0.020
 997      HAA    C28       single      1.099    0.020
 997      CNM    N30       single      1.450    0.020
 997      H30    N30       single      1.010    0.020
 997      HB1    C31       single      1.059    0.020
 997      HB2    C31       single      1.059    0.020
 997      HB3    C31       single      1.059    0.020
 997      HM1    CNM       single      1.059    0.020
 997      HM2    CNM       single      1.059    0.020
 997      HM3    CNM       single      1.059    0.020
 997      C      OQ2       single      1.370    0.020
 997      C      C5        double      1.390    0.020
 997      C22    C         single      1.390    0.020
 997      C5     C14       single      1.390    0.020
 997      HD1    C5        single      1.083    0.020
 997      C14    C15       double      1.390    0.020
 997      HE1    C14       single      1.083    0.020
 997      C15    C21       single      1.390    0.020
 997      HZ     C15       single      1.083    0.020
 997      C21    C22       double      1.390    0.020
 997      HE2    C21       single      1.083    0.020
 997      HD2    C22       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
 997      O29    C24    C28     120.500    3.000
 997      O29    C24    N22     123.000    3.000
 997      C28    C24    N22     116.500    3.000
 997      C24    C28    HAA     108.810    3.000
 997      C24    C28    C31     109.470    3.000
 997      C24    C28    N30     111.600    3.000
 997      HAA    C28    C31     108.340    3.000
 997      HAA    C28    N30     108.550    3.000
 997      C31    C28    N30     110.000    3.000
 997      C28    C31    HB3     109.470    3.000
 997      C28    C31    HB2     109.470    3.000
 997      C28    C31    HB1     109.470    3.000
 997      HB3    C31    HB2     109.470    3.000
 997      HB3    C31    HB1     109.470    3.000
 997      HB2    C31    HB1     109.470    3.000
 997      C28    N30    H30     118.500    3.000
 997      C28    N30    CNM     120.000    3.000
 997      H30    N30    CNM     118.500    3.000
 997      N30    CNM    HM3     109.470    3.000
 997      N30    CNM    HM2     109.470    3.000
 997      N30    CNM    HM1     109.470    3.000
 997      HM3    CNM    HM2     109.470    3.000
 997      HM3    CNM    HM1     109.470    3.000
 997      HM2    CNM    HM1     109.470    3.000
 997      C24    N22    HN22    120.000    3.000
 997      C24    N22    C20     121.500    3.000
 997      HN22   N22    C20     118.500    3.000
 997      N22    C20    HTA     108.550    3.000
 997      N22    C20    C23     110.000    3.000
 997      N22    C20    C17     111.600    3.000
 997      HTA    C20    C23     108.340    3.000
 997      HTA    C20    C17     108.810    3.000
 997      C23    C20    C17     109.470    3.000
 997      C20    C23    C27     111.000    3.000
 997      C20    C23    C26     111.000    3.000
 997      C20    C23    C25     111.000    3.000
 997      C27    C23    C26     111.000    3.000
 997      C27    C23    C25     111.000    3.000
 997      C26    C23    C25     111.000    3.000
 997      C23    C27    HT33    109.470    3.000
 997      C23    C27    HT32    109.470    3.000
 997      C23    C27    HT31    109.470    3.000
 997      HT33   C27    HT32    109.470    3.000
 997      HT33   C27    HT31    109.470    3.000
 997      HT32   C27    HT31    109.470    3.000
 997      C23    C26    HT23    109.470    3.000
 997      C23    C26    HT22    109.470    3.000
 997      C23    C26    HT21    109.470    3.000
 997      HT23   C26    HT22    109.470    3.000
 997      HT23   C26    HT21    109.470    3.000
 997      HT22   C26    HT21    109.470    3.000
 997      C23    C25    HT13    109.470    3.000
 997      C23    C25    HT12    109.470    3.000
 997      C23    C25    HT11    109.470    3.000
 997      HT13   C25    HT12    109.470    3.000
 997      HT13   C25    HT11    109.470    3.000
 997      HT12   C25    HT11    109.470    3.000
 997      C20    C17    O21     120.500    3.000
 997      C20    C17    N15     116.500    3.000
 997      O21    C17    N15     123.000    3.000
 997      C17    N15    C18     127.000    3.000
 997      C17    N15    C13     121.000    3.000
 997      C18    N15    C13     112.000    3.000
 997      N15    C18    HR1     109.470    3.000
 997      N15    C18    HR2     109.470    3.000
 997      N15    C18    C19     105.000    3.000
 997      HR1    C18    HR2     107.900    3.000
 997      HR1    C18    C19     109.470    3.000
 997      HR2    C18    C19     109.470    3.000
 997      C18    C19    HQ1     108.340    3.000
 997      C18    C19    OQ2     109.470    3.000
 997      C18    C19    C16     109.470    3.000
 997      HQ1    C19    OQ2     109.470    3.000
 997      HQ1    C19    C16     108.340    3.000
 997      OQ2    C19    C16     109.470    3.000
 997      C19    OQ2    C       120.000    3.000
 997      OQ2    C      C22     120.000    3.000
 997      OQ2    C      C5      120.000    3.000
 997      C22    C      C5      120.000    3.000
 997      C      C22    HD2     120.000    3.000
 997      C      C22    C21     120.000    3.000
 997      HD2    C22    C21     120.000    3.000
 997      C22    C21    HE2     120.000    3.000
 997      C22    C21    C15     120.000    3.000
 997      HE2    C21    C15     120.000    3.000
 997      C21    C15    HZ      120.000    3.000
 997      C21    C15    C14     120.000    3.000
 997      HZ     C15    C14     120.000    3.000
 997      C15    C14    HE1     120.000    3.000
 997      C15    C14    C5      120.000    3.000
 997      HE1    C14    C5      120.000    3.000
 997      C14    C5     HD1     120.000    3.000
 997      C14    C5     C       120.000    3.000
 997      HD1    C5     C       120.000    3.000
 997      C19    C16    HP1     109.470    3.000
 997      C19    C16    HP2     109.470    3.000
 997      C19    C16    C13     111.000    3.000
 997      HP1    C16    HP2     107.900    3.000
 997      HP1    C16    C13     109.470    3.000
 997      HP2    C16    C13     109.470    3.000
 997      C16    C13    HPA     108.340    3.000
 997      C16    C13    C10     109.470    3.000
 997      C16    C13    N15     105.000    3.000
 997      HPA    C13    C10     108.810    3.000
 997      HPA    C13    N15     109.470    3.000
 997      C10    C13    N15     111.600    3.000
 997      C13    C10    O14     120.500    3.000
 997      C13    C10    N5      116.500    3.000
 997      O14    C10    N5      123.000    3.000
 997      C10    N5     HN5     120.000    3.000
 997      C10    N5     C2      121.500    3.000
 997      HN5    N5     C2      118.500    3.000
 997      N5     C2     H43     108.550    3.000
 997      N5     C2     C6      110.000    3.000
 997      N5     C2     C1      109.470    3.000
 997      H43    C2     C6      108.340    3.000
 997      H43    C2     C1      109.470    3.000
 997      C6     C2     C1      109.470    3.000
 997      C2     C6     HS1     109.470    3.000
 997      C2     C6     HS2     109.470    3.000
 997      C2     C6     C11     111.000    3.000
 997      HS1    C6     HS2     107.900    3.000
 997      HS1    C6     C11     109.470    3.000
 997      HS2    C6     C11     109.470    3.000
 997      C6     C11    HV1     109.470    3.000
 997      C6     C11    HV2     109.470    3.000
 997      C6     C11    C7      111.000    3.000
 997      HV1    C11    HV2     107.900    3.000
 997      HV1    C11    C7      109.470    3.000
 997      HV2    C11    C7      109.470    3.000
 997      C11    C7     HW1     109.470    3.000
 997      C11    C7     HW2     109.470    3.000
 997      C11    C7     C3      109.470    3.000
 997      HW1    C7     HW2     107.900    3.000
 997      HW1    C7     C3      109.470    3.000
 997      HW2    C7     C3      109.470    3.000
 997      C7     C3     C1      120.000    3.000
 997      C7     C3     C8      120.000    3.000
 997      C1     C3     C8      120.000    3.000
 997      C3     C1     C2      120.000    3.000
 997      C3     C1     C4      120.000    3.000
 997      C2     C1     C4      120.000    3.000
 997      C3     C8     H36     120.000    3.000
 997      C3     C8     C12     120.000    3.000
 997      H36    C8     C12     120.000    3.000
 997      C8     C12    H33     120.000    3.000
 997      C8     C12    C9      120.000    3.000
 997      H33    C12    C9      120.000    3.000
 997      C12    C9     H34     120.000    3.000
 997      C12    C9     C4      120.000    3.000
 997      H34    C9     C4      120.000    3.000
 997      C9     C4     H35     120.000    3.000
 997      C9     C4     C1      120.000    3.000
 997      H35    C4     C1      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
 997      var_1    O29    C24    C28    N30        0.009   20.000   3
 997      var_2    C24    C28    C31    HB1      -60.013   20.000   3
 997      var_3    C24    C28    N30    CNM     -154.985   20.000   3
 997      var_4    C28    N30    CNM    HM1      -60.014   20.000   1
 997      CONST_1  O29    C24    N22    C20        0.000    0.000   0
 997      var_5    C24    N22    C20    C17     -154.992   20.000   3
 997      var_6    N22    C20    C23    C25       56.307   20.000   1
 997      var_7    C20    C23    C27    HT31      60.025   20.000   1
 997      var_8    C20    C23    C26    HT21      62.184   20.000   1
 997      var_9    C20    C23    C25    HT11      59.979   20.000   1
 997      var_10   N22    C20    C17    N15      146.043   20.000   3
 997      CONST_2  C20    C17    N15    C18        0.000    0.000   0
 997      var_11   C17    N15    C18    C19     -150.000   20.000   1
 997      var_12   N15    C18    C19    C16      -30.000   20.000   3
 997      var_13   C18    C19    OQ2    C        -84.355   20.000   1
 997      var_14   C19    OQ2    C      C22     -175.310   20.000   1
 997      CONST_3  OQ2    C      C5     C14      180.000    0.000   0
 997      CONST_4  OQ2    C      C22    C21      180.000    0.000   0
 997      CONST_5  C      C22    C21    C15        0.000    0.000   0
 997      CONST_6  C22    C21    C15    C14        0.000    0.000   0
 997      CONST_7  C21    C15    C14    C5         0.000    0.000   0
 997      CONST_8  C15    C14    C5     C          0.000    0.000   0
 997      var_15   C18    C19    C16    C13       30.000   20.000   3
 997      var_16   C19    C16    C13    C10     -150.000   20.000   3
 997      var_17   C16    C13    N15    C17      180.000   20.000   3
 997      var_18   C16    C13    C10    N5       -61.441   20.000   3
 997      CONST_9  C13    C10    N5     C2       180.000    0.000   0
 997      var_19   C10    N5     C2     C6      -154.485   20.000   3
 997      var_20   N5     C2     C6     C11      180.000   20.000   3
 997      var_21   C2     C6     C11    C7        60.000   20.000   3
 997      var_22   C6     C11    C7     C3       -60.000   20.000   3
 997      var_23   C11    C7     C3     C8      -150.000   20.000   2
 997      CONST_10 C7     C3     C1     C2         0.000    0.000   0
 997      var_24   C3     C1     C2     N5       150.000   20.000   1
 997      CONST_11 C3     C1     C4     C9         0.000    0.000   0
 997      CONST_12 C7     C3     C8     C12      180.000    0.000   0
 997      CONST_13 C3     C8     C12    C9         0.000    0.000   0
 997      CONST_14 C8     C12    C9     C4         0.000    0.000   0
 997      CONST_15 C12    C9     C4     C1         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
 997      chir_01  C2     C1     N5     C6        positiv
 997      chir_02  C13    C10    N15    C16       negativ
 997      chir_03  C19    C16    C18    OQ2       negativ
 997      chir_04  C20    C17    N22    C23       negativ
 997      chir_05  C23    C20    C25    C26       negativ
 997      chir_06  C28    C24    N30    C31       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
 997      plan-1    C1        0.020
 997      plan-1    C2        0.020
 997      plan-1    C3        0.020
 997      plan-1    C4        0.020
 997      plan-1    C8        0.020
 997      plan-1    C9        0.020
 997      plan-1    C12       0.020
 997      plan-1    C7        0.020
 997      plan-1    H35       0.020
 997      plan-1    H36       0.020
 997      plan-1    H34       0.020
 997      plan-1    H33       0.020
 997      plan-2    N5        0.020
 997      plan-2    C2        0.020
 997      plan-2    C10       0.020
 997      plan-2    HN5       0.020
 997      plan-3    C10       0.020
 997      plan-3    N5        0.020
 997      plan-3    C13       0.020
 997      plan-3    O14       0.020
 997      plan-3    HN5       0.020
 997      plan-4    N15       0.020
 997      plan-4    C13       0.020
 997      plan-4    C17       0.020
 997      plan-4    C18       0.020
 997      plan-5    C17       0.020
 997      plan-5    N15       0.020
 997      plan-5    C20       0.020
 997      plan-5    O21       0.020
 997      plan-6    N22       0.020
 997      plan-6    C20       0.020
 997      plan-6    C24       0.020
 997      plan-6    HN22      0.020
 997      plan-7    C24       0.020
 997      plan-7    N22       0.020
 997      plan-7    C28       0.020
 997      plan-7    O29       0.020
 997      plan-7    HN22      0.020
 997      plan-8    N30       0.020
 997      plan-8    C28       0.020
 997      plan-8    CNM       0.020
 997      plan-8    H30       0.020
 997      plan-9    C         0.020
 997      plan-9    OQ2       0.020
 997      plan-9    C5        0.020
 997      plan-9    C22       0.020
 997      plan-9    C14       0.020
 997      plan-9    C15       0.020
 997      plan-9    C21       0.020
 997      plan-9    HD1       0.020
 997      plan-9    HE1       0.020
 997      plan-9    HZ        0.020
 997      plan-9    HE2       0.020
 997      plan-9    HD2       0.020
# ------------------------------------------------------