File: PCY.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
PCY      PCY 'PACTAMYCIN                          ' non-polymer        78  40 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PCY
#
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
 PCY           O39    O    O         0.000      0.000    0.000    0.000
 PCY           C32    C    C         0.000     -0.373    0.408    1.079
 PCY           C38    C    CH3       0.000      0.631    0.925    2.077
 PCY           H383   H    H         0.000      0.415    1.937    2.305
 PCY           H382   H    H         0.000      0.581    0.347    2.963
 PCY           H381   H    H         0.000      1.606    0.857    1.667
 PCY           C28    C    CR6       0.000     -1.806    0.398    1.414
 PCY           C24    C    CR16      0.000     -2.739   -0.087    0.493
 PCY           H24    H    H         0.000     -2.410   -0.461   -0.468
 PCY           C33    C    CR16      0.000     -2.240    0.868    2.658
 PCY           H33    H    H         0.000     -1.520    1.240    3.377
 PCY           C29    C    CR16      0.000     -3.584    0.857    2.969
 PCY           H29    H    H         0.000     -3.918    1.222    3.932
 PCY           C25    C    CR16      0.000     -4.506    0.382    2.054
 PCY           H25    H    H         0.000     -5.560    0.376    2.305
 PCY           C22    C    CR6       0.000     -4.087   -0.087    0.814
 PCY           N20    N    NH1       0.000     -5.024   -0.564   -0.105
 PCY           H20    H    H         0.000     -4.715   -0.964   -0.980
 PCY           C17    C    CH1       0.000     -6.454   -0.486    0.200
 PCY           H17    H    H         0.000     -6.617   -0.508    1.286
 PCY           C8     C    CH1       0.000     -7.069    0.795   -0.414
 PCY           H8     H    H         0.000     -6.636    0.999   -1.403
 PCY           N16    N    NH2       0.000     -6.885    1.945    0.480
 PCY           H162   H    H         0.000     -7.669    2.315    1.006
 PCY           H161   H    H         0.000     -5.974    2.378    0.578
 PCY           C3     C    CT        0.000     -8.569    0.430   -0.536
 PCY           C6     C    CH1       0.000     -9.242    1.285   -1.612
 PCY           H6     H    H         0.000     -8.711    1.160   -2.565
 PCY           O12    O    OH1       0.000    -10.602    0.873   -1.766
 PCY           H12    H    H         0.000    -11.069    0.984   -0.927
 PCY           C11    C    CH3       0.000     -9.199    2.756   -1.194
 PCY           H113   H    H         0.000     -9.214    2.825   -0.137
 PCY           H112   H    H         0.000     -8.312    3.203   -1.564
 PCY           H111   H    H         0.000    -10.040    3.262   -1.592
 PCY           N2     N    NH1       0.000     -9.246    0.602    0.752
 PCY           H2     H    H         0.000     -9.957    1.311    0.858
 PCY           C1     C    C         0.000     -8.920   -0.186    1.794
 PCY           O5     O    O         0.000     -8.171   -1.130    1.632
 PCY           N4     N    N         0.000     -9.424    0.071    3.017
 PCY           C10    C    CH3       0.000    -10.398    1.151    3.195
 PCY           H103   H    H         0.000    -11.271    0.769    3.659
 PCY           H102   H    H         0.000     -9.980    1.910    3.804
 PCY           H101   H    H         0.000    -10.652    1.559    2.250
 PCY           C9     C    CH3       0.000     -8.998   -0.728    4.168
 PCY           H93    H    H         0.000     -9.239   -1.747    4.003
 PCY           H92    H    H         0.000     -7.951   -0.632    4.300
 PCY           H91    H    H         0.000     -9.494   -0.387    5.041
 PCY           C15    C    CT        0.000     -7.219   -1.637   -0.484
 PCY           O19    O    OH1       0.000     -7.442   -2.697    0.446
 PCY           H19    H    H         0.000     -6.592   -3.042    0.751
 PCY           C7     C    CT        0.000     -8.567   -1.055   -0.950
 PCY           O14    O    OH1       0.000     -8.682   -1.165   -2.371
 PCY           H14    H    H         0.000     -8.655   -2.097   -2.625
 PCY           C13    C    CH3       0.000     -9.721   -1.796   -0.272
 PCY           H133   H    H         0.000     -9.580   -1.785    0.778
 PCY           H132   H    H         0.000    -10.636   -1.318   -0.509
 PCY           H131   H    H         0.000     -9.748   -2.798   -0.613
 PCY           C18    C    CH2       0.000     -6.425   -2.154   -1.684
 PCY           H181   H    H         0.000     -7.017   -2.935   -2.165
 PCY           H182   H    H         0.000     -5.493   -2.584   -1.309
 PCY           O21    O    O2       -0.500     -6.114   -1.073   -2.681
 PCY           C23    C    C         0.000     -5.545   -1.292   -3.773
 PCY           O26    O    O        -0.500     -5.121   -2.439   -4.039
 PCY           C27    C    CR6       0.000     -5.372   -0.199   -4.746
 PCY           C31    C    CR6       0.000     -4.185    0.548   -4.765
 PCY           O36    O    OH1       0.000     -3.188    0.264   -3.889
 PCY           H36    H    H         0.000     -3.307    0.789   -3.086
 PCY           C37    C    CR16      0.000     -4.032    1.571   -5.689
 PCY           H37    H    H         0.000     -3.114    2.145   -5.712
 PCY           C40    C    CR16      0.000     -5.047    1.858   -6.578
 PCY           H40    H    H         0.000     -4.924    2.660   -7.295
 PCY           C35    C    CR16      0.000     -6.224    1.127   -6.560
 PCY           H35    H    H         0.000     -7.015    1.361   -7.261
 PCY           C30    C    CR6       0.000     -6.392    0.102   -5.654
 PCY           C34    C    CH3       0.000     -7.674   -0.688   -5.638
 PCY           H343   H    H         0.000     -8.130   -0.640   -6.592
 PCY           H342   H    H         0.000     -7.463   -1.698   -5.397
 PCY           H341   H    H         0.000     -8.330   -0.282   -4.912
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
 PCY      O39    n/a    C32    START
 PCY      C32    O39    C28    .
 PCY      C38    C32    H381   .
 PCY      H383   C38    .      .
 PCY      H382   C38    .      .
 PCY      H381   C38    .      .
 PCY      C28    C32    C33    .
 PCY      C24    C28    H24    .
 PCY      H24    C24    .      .
 PCY      C33    C28    C29    .
 PCY      H33    C33    .      .
 PCY      C29    C33    C25    .
 PCY      H29    C29    .      .
 PCY      C25    C29    C22    .
 PCY      H25    C25    .      .
 PCY      C22    C25    N20    .
 PCY      N20    C22    C17    .
 PCY      H20    N20    .      .
 PCY      C17    N20    C15    .
 PCY      H17    C17    .      .
 PCY      C8     C17    C3     .
 PCY      H8     C8     .      .
 PCY      N16    C8     H161   .
 PCY      H162   N16    .      .
 PCY      H161   N16    .      .
 PCY      C3     C8     N2     .
 PCY      C6     C3     C11    .
 PCY      H6     C6     .      .
 PCY      O12    C6     H12    .
 PCY      H12    O12    .      .
 PCY      C11    C6     H111   .
 PCY      H113   C11    .      .
 PCY      H112   C11    .      .
 PCY      H111   C11    .      .
 PCY      N2     C3     C1     .
 PCY      H2     N2     .      .
 PCY      C1     N2     N4     .
 PCY      O5     C1     .      .
 PCY      N4     C1     C9     .
 PCY      C10    N4     H101   .
 PCY      H103   C10    .      .
 PCY      H102   C10    .      .
 PCY      H101   C10    .      .
 PCY      C9     N4     H91    .
 PCY      H93    C9     .      .
 PCY      H92    C9     .      .
 PCY      H91    C9     .      .
 PCY      C15    C17    C18    .
 PCY      O19    C15    H19    .
 PCY      H19    O19    .      .
 PCY      C7     C15    C13    .
 PCY      O14    C7     H14    .
 PCY      H14    O14    .      .
 PCY      C13    C7     H131   .
 PCY      H133   C13    .      .
 PCY      H132   C13    .      .
 PCY      H131   C13    .      .
 PCY      C18    C15    O21    .
 PCY      H181   C18    .      .
 PCY      H182   C18    .      .
 PCY      O21    C18    C23    .
 PCY      C23    O21    C27    .
 PCY      O26    C23    .      .
 PCY      C27    C23    C31    .
 PCY      C31    C27    C37    .
 PCY      O36    C31    H36    .
 PCY      H36    O36    .      .
 PCY      C37    C31    C40    .
 PCY      H37    C37    .      .
 PCY      C40    C37    C35    .
 PCY      H40    C40    .      .
 PCY      C35    C40    C30    .
 PCY      H35    C35    .      .
 PCY      C30    C35    C34    .
 PCY      C34    C30    H341   .
 PCY      H343   C34    .      .
 PCY      H342   C34    .      .
 PCY      H341   C34    .      END
 PCY      C3     C7     .    ADD
 PCY      C22    C24    .    ADD
 PCY      C27    C30    .    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
 PCY      C1     N2        single      1.330    0.020
 PCY      N4     C1        single      1.330    0.020
 PCY      O5     C1        double      1.220    0.020
 PCY      N2     C3        single      1.450    0.020
 PCY      H2     N2        single      1.010    0.020
 PCY      C6     C3        single      1.524    0.020
 PCY      C3     C7        single      1.524    0.020
 PCY      C3     C8        single      1.524    0.020
 PCY      C9     N4        single      1.455    0.020
 PCY      C10    N4        single      1.455    0.020
 PCY      C11    C6        single      1.524    0.020
 PCY      O12    C6        single      1.432    0.020
 PCY      H6     C6        single      1.099    0.020
 PCY      C13    C7        single      1.524    0.020
 PCY      O14    C7        single      1.432    0.020
 PCY      C7     C15       single      1.524    0.020
 PCY      N16    C8        single      1.450    0.020
 PCY      C8     C17       single      1.524    0.020
 PCY      H8     C8        single      1.099    0.020
 PCY      H91    C9        single      1.059    0.020
 PCY      H92    C9        single      1.059    0.020
 PCY      H93    C9        single      1.059    0.020
 PCY      H101   C10       single      1.059    0.020
 PCY      H102   C10       single      1.059    0.020
 PCY      H103   C10       single      1.059    0.020
 PCY      H111   C11       single      1.059    0.020
 PCY      H112   C11       single      1.059    0.020
 PCY      H113   C11       single      1.059    0.020
 PCY      H12    O12       single      0.967    0.020
 PCY      H131   C13       single      1.059    0.020
 PCY      H132   C13       single      1.059    0.020
 PCY      H133   C13       single      1.059    0.020
 PCY      H14    O14       single      0.967    0.020
 PCY      C15    C17       single      1.524    0.020
 PCY      C18    C15       single      1.524    0.020
 PCY      O19    C15       single      1.432    0.020
 PCY      H161   N16       single      1.010    0.020
 PCY      H162   N16       single      1.010    0.020
 PCY      C17    N20       single      1.450    0.020
 PCY      H17    C17       single      1.099    0.020
 PCY      O21    C18       single      1.426    0.020
 PCY      H181   C18       single      1.092    0.020
 PCY      H182   C18       single      1.092    0.020
 PCY      H19    O19       single      0.967    0.020
 PCY      N20    C22       single      1.350    0.020
 PCY      H20    N20       single      1.010    0.020
 PCY      C23    O21       deloc       1.454    0.020
 PCY      C22    C24       double      1.390    0.020
 PCY      C22    C25       single      1.390    0.020
 PCY      O26    C23       deloc       1.220    0.020
 PCY      C27    C23       single      1.500    0.020
 PCY      C24    C28       single      1.390    0.020
 PCY      H24    C24       single      1.083    0.020
 PCY      C25    C29       double      1.390    0.020
 PCY      H25    C25       single      1.083    0.020
 PCY      C27    C30       double      1.487    0.020
 PCY      C31    C27       single      1.487    0.020
 PCY      C28    C32       single      1.500    0.020
 PCY      C33    C28       double      1.390    0.020
 PCY      C29    C33       single      1.390    0.020
 PCY      H29    C29       single      1.083    0.020
 PCY      C34    C30       single      1.506    0.020
 PCY      C30    C35       single      1.390    0.020
 PCY      O36    C31       single      1.362    0.020
 PCY      C37    C31       double      1.390    0.020
 PCY      C38    C32       single      1.500    0.020
 PCY      C32    O39       double      1.220    0.020
 PCY      H33    C33       single      1.083    0.020
 PCY      H341   C34       single      1.059    0.020
 PCY      H342   C34       single      1.059    0.020
 PCY      H343   C34       single      1.059    0.020
 PCY      C35    C40       double      1.390    0.020
 PCY      H35    C35       single      1.083    0.020
 PCY      H36    O36       single      0.967    0.020
 PCY      C40    C37       single      1.390    0.020
 PCY      H37    C37       single      1.083    0.020
 PCY      H381   C38       single      1.059    0.020
 PCY      H382   C38       single      1.059    0.020
 PCY      H383   C38       single      1.059    0.020
 PCY      H40    C40       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
 PCY      O39    C32    C38     123.000    3.000
 PCY      O39    C32    C28     120.500    3.000
 PCY      C38    C32    C28     120.000    3.000
 PCY      C32    C38    H383    109.470    3.000
 PCY      C32    C38    H382    109.470    3.000
 PCY      C32    C38    H381    109.470    3.000
 PCY      H383   C38    H382    109.470    3.000
 PCY      H383   C38    H381    109.470    3.000
 PCY      H382   C38    H381    109.470    3.000
 PCY      C32    C28    C24     120.000    3.000
 PCY      C32    C28    C33     120.000    3.000
 PCY      C24    C28    C33     120.000    3.000
 PCY      C28    C24    H24     120.000    3.000
 PCY      C28    C24    C22     120.000    3.000
 PCY      H24    C24    C22     120.000    3.000
 PCY      C28    C33    H33     120.000    3.000
 PCY      C28    C33    C29     120.000    3.000
 PCY      H33    C33    C29     120.000    3.000
 PCY      C33    C29    H29     120.000    3.000
 PCY      C33    C29    C25     120.000    3.000
 PCY      H29    C29    C25     120.000    3.000
 PCY      C29    C25    H25     120.000    3.000
 PCY      C29    C25    C22     120.000    3.000
 PCY      H25    C25    C22     120.000    3.000
 PCY      C25    C22    N20     120.000    3.000
 PCY      C25    C22    C24     120.000    3.000
 PCY      N20    C22    C24     120.000    3.000
 PCY      C22    N20    H20     120.000    3.000
 PCY      C22    N20    C17     120.000    3.000
 PCY      H20    N20    C17     118.500    3.000
 PCY      N20    C17    H17     108.550    3.000
 PCY      N20    C17    C8      110.000    3.000
 PCY      N20    C17    C15     110.000    3.000
 PCY      H17    C17    C8      108.340    3.000
 PCY      H17    C17    C15     108.340    3.000
 PCY      C8     C17    C15     111.000    3.000
 PCY      C17    C8     H8      108.340    3.000
 PCY      C17    C8     N16     109.470    3.000
 PCY      C17    C8     C3      111.000    3.000
 PCY      H8     C8     N16     109.470    3.000
 PCY      H8     C8     C3      108.340    3.000
 PCY      N16    C8     C3      109.500    3.000
 PCY      C8     N16    H162    120.000    3.000
 PCY      C8     N16    H161    120.000    3.000
 PCY      H162   N16    H161    120.000    3.000
 PCY      C8     C3     C6      111.000    3.000
 PCY      C8     C3     N2      110.000    3.000
 PCY      C8     C3     C7      111.000    3.000
 PCY      C6     C3     N2      110.000    3.000
 PCY      C6     C3     C7      111.000    3.000
 PCY      N2     C3     C7      110.000    3.000
 PCY      C3     C6     H6      108.340    3.000
 PCY      C3     C6     O12     109.470    3.000
 PCY      C3     C6     C11     111.000    3.000
 PCY      H6     C6     O12     109.470    3.000
 PCY      H6     C6     C11     108.340    3.000
 PCY      O12    C6     C11     109.470    3.000
 PCY      C6     O12    H12     109.470    3.000
 PCY      C6     C11    H113    109.470    3.000
 PCY      C6     C11    H112    109.470    3.000
 PCY      C6     C11    H111    109.470    3.000
 PCY      H113   C11    H112    109.470    3.000
 PCY      H113   C11    H111    109.470    3.000
 PCY      H112   C11    H111    109.470    3.000
 PCY      C3     N2     H2      118.500    3.000
 PCY      C3     N2     C1      121.500    3.000
 PCY      H2     N2     C1      120.000    3.000
 PCY      N2     C1     O5      123.000    3.000
 PCY      N2     C1     N4      120.000    3.000
 PCY      O5     C1     N4      123.000    3.000
 PCY      C1     N4     C10     127.000    3.000
 PCY      C1     N4     C9      127.000    3.000
 PCY      C10    N4     C9      120.000    3.000
 PCY      N4     C10    H103    109.470    3.000
 PCY      N4     C10    H102    109.470    3.000
 PCY      N4     C10    H101    109.470    3.000
 PCY      H103   C10    H102    109.470    3.000
 PCY      H103   C10    H101    109.470    3.000
 PCY      H102   C10    H101    109.470    3.000
 PCY      N4     C9     H93     109.470    3.000
 PCY      N4     C9     H92     109.470    3.000
 PCY      N4     C9     H91     109.470    3.000
 PCY      H93    C9     H92     109.470    3.000
 PCY      H93    C9     H91     109.470    3.000
 PCY      H92    C9     H91     109.470    3.000
 PCY      C17    C15    O19     109.470    3.000
 PCY      C17    C15    C7      111.000    3.000
 PCY      C17    C15    C18     111.000    3.000
 PCY      O19    C15    C7      109.470    3.000
 PCY      O19    C15    C18     109.470    3.000
 PCY      C7     C15    C18     111.000    3.000
 PCY      C15    O19    H19     109.470    3.000
 PCY      C15    C7     O14     109.470    3.000
 PCY      C15    C7     C13     111.000    3.000
 PCY      C15    C7     C3      111.000    3.000
 PCY      O14    C7     C13     109.470    3.000
 PCY      O14    C7     C3      109.470    3.000
 PCY      C13    C7     C3      111.000    3.000
 PCY      C7     O14    H14     109.470    3.000
 PCY      C7     C13    H133    109.470    3.000
 PCY      C7     C13    H132    109.470    3.000
 PCY      C7     C13    H131    109.470    3.000
 PCY      H133   C13    H132    109.470    3.000
 PCY      H133   C13    H131    109.470    3.000
 PCY      H132   C13    H131    109.470    3.000
 PCY      C15    C18    H181    109.470    3.000
 PCY      C15    C18    H182    109.470    3.000
 PCY      C15    C18    O21     109.500    3.000
 PCY      H181   C18    H182    107.900    3.000
 PCY      H181   C18    O21     109.470    3.000
 PCY      H182   C18    O21     109.470    3.000
 PCY      C18    O21    C23     120.000    3.000
 PCY      O21    C23    O26     119.000    3.000
 PCY      O21    C23    C27     120.000    3.000
 PCY      O26    C23    C27     120.500    3.000
 PCY      C23    C27    C31     120.000    3.000
 PCY      C23    C27    C30     120.000    3.000
 PCY      C31    C27    C30     120.000    3.000
 PCY      C27    C31    O36     120.000    3.000
 PCY      C27    C31    C37     120.000    3.000
 PCY      O36    C31    C37     120.000    3.000
 PCY      C31    O36    H36     109.470    3.000
 PCY      C31    C37    H37     120.000    3.000
 PCY      C31    C37    C40     120.000    3.000
 PCY      H37    C37    C40     120.000    3.000
 PCY      C37    C40    H40     120.000    3.000
 PCY      C37    C40    C35     120.000    3.000
 PCY      H40    C40    C35     120.000    3.000
 PCY      C40    C35    H35     120.000    3.000
 PCY      C40    C35    C30     120.000    3.000
 PCY      H35    C35    C30     120.000    3.000
 PCY      C35    C30    C34     120.000    3.000
 PCY      C35    C30    C27     120.000    3.000
 PCY      C34    C30    C27     120.000    3.000
 PCY      C30    C34    H343    109.470    3.000
 PCY      C30    C34    H342    109.470    3.000
 PCY      C30    C34    H341    109.470    3.000
 PCY      H343   C34    H342    109.470    3.000
 PCY      H343   C34    H341    109.470    3.000
 PCY      H342   C34    H341    109.470    3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 PCY      var_1    O39    C32    C38    H381      -0.011   20.000   1
 PCY      var_2    O39    C32    C28    C33     -179.976   20.000   1
 PCY      CONST_1  C32    C28    C24    C22      180.000    0.000   0
 PCY      CONST_2  C32    C28    C33    C29      180.000    0.000   0
 PCY      CONST_3  C28    C33    C29    C25        0.000    0.000   0
 PCY      CONST_4  C33    C29    C25    C22        0.000    0.000   0
 PCY      CONST_5  C29    C25    C22    N20      180.000    0.000   0
 PCY      CONST_6  C25    C22    C24    C28        0.000    0.000   0
 PCY      var_3    C25    C22    N20    C17        4.218   20.000   1
 PCY      var_4    C22    N20    C17    C15     -150.257   20.000   3
 PCY      var_5    N20    C17    C8     C3       150.000   20.000   3
 PCY      var_6    C17    C8     N16    H161      73.959   20.000   1
 PCY      var_7    C17    C8     C3     N2        90.000   20.000   1
 PCY      var_8    C8     C3     C7     C15       30.000   20.000   1
 PCY      var_9    C8     C3     C6     C11      -63.603   20.000   1
 PCY      var_10   C3     C6     O12    H12       60.049   20.000   1
 PCY      var_11   C3     C6     C11    H111    -149.928   20.000   3
 PCY      var_12   C8     C3     N2     C1       -65.764   20.000   1
 PCY      CONST_7  C3     N2     C1     N4       180.000    0.000   0
 PCY      CONST_8  N2     C1     N4     C9       180.000    0.000   0
 PCY      var_13   C1     N4     C10    H101       5.133   20.000   1
 PCY      var_14   C1     N4     C9     H91     -180.000   20.000   1
 PCY      var_15   N20    C17    C15    C18      -30.000   20.000   1
 PCY      var_16   C17    C15    O19    H19      -61.409   20.000   1
 PCY      var_17   C17    C15    C7     C13     -120.000   20.000   1
 PCY      var_18   C15    C7     O14    H14       61.470   20.000   1
 PCY      var_19   C15    C7     C13    H131     -66.563   20.000   1
 PCY      var_20   C17    C15    C18    O21      -56.613   20.000   1
 PCY      var_21   C15    C18    O21    C23     -175.535   20.000   1
 PCY      var_22   C18    O21    C23    C27      175.053   20.000   1
 PCY      var_23   O21    C23    C27    C31       93.994   20.000   1
 PCY      CONST_9  C23    C27    C30    C35      180.000    0.000   0
 PCY      CONST_10 C23    C27    C31    C37      180.000    0.000   0
 PCY      var_24   C27    C31    O36    H36      -90.436   20.000   1
 PCY      CONST_11 C27    C31    C37    C40        0.000    0.000   0
 PCY      CONST_12 C31    C37    C40    C35        0.000    0.000   0
 PCY      CONST_13 C37    C40    C35    C30        0.000    0.000   0
 PCY      CONST_14 C40    C35    C30    C34      180.000    0.000   0
 PCY      var_25   C35    C30    C34    H341     -95.218   20.000   1
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
 PCY      chir_01  C3     N2     C6     C7        positiv
 PCY      chir_02  C6     C3     C11    O12       positiv
 PCY      chir_03  C7     C3     C13    O14       negativ
 PCY      chir_04  C8     C3     N16    C17       negativ
 PCY      chir_05  C15    C7     C17    C18       positiv
 PCY      chir_06  C17    C8     C15    N20       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
 PCY      plan-1    C1        0.020
 PCY      plan-1    N2        0.020
 PCY      plan-1    N4        0.020
 PCY      plan-1    O5        0.020
 PCY      plan-1    H2        0.020
 PCY      plan-2    N2        0.020
 PCY      plan-2    C1        0.020
 PCY      plan-2    C3        0.020
 PCY      plan-2    H2        0.020
 PCY      plan-3    N4        0.020
 PCY      plan-3    C1        0.020
 PCY      plan-3    C9        0.020
 PCY      plan-3    C10       0.020
 PCY      plan-4    N16       0.020
 PCY      plan-4    C8        0.020
 PCY      plan-4    H161      0.020
 PCY      plan-4    H162      0.020
 PCY      plan-5    N20       0.020
 PCY      plan-5    C17       0.020
 PCY      plan-5    C22       0.020
 PCY      plan-5    H20       0.020
 PCY      plan-6    C22       0.020
 PCY      plan-6    N20       0.020
 PCY      plan-6    C24       0.020
 PCY      plan-6    C25       0.020
 PCY      plan-6    C28       0.020
 PCY      plan-6    C29       0.020
 PCY      plan-6    C33       0.020
 PCY      plan-6    H24       0.020
 PCY      plan-6    H25       0.020
 PCY      plan-6    C32       0.020
 PCY      plan-6    H29       0.020
 PCY      plan-6    H33       0.020
 PCY      plan-6    H20       0.020
 PCY      plan-7    C23       0.020
 PCY      plan-7    O21       0.020
 PCY      plan-7    O26       0.020
 PCY      plan-7    C27       0.020
 PCY      plan-8    C27       0.020
 PCY      plan-8    C23       0.020
 PCY      plan-8    C30       0.020
 PCY      plan-8    C31       0.020
 PCY      plan-8    C35       0.020
 PCY      plan-8    C37       0.020
 PCY      plan-8    C40       0.020
 PCY      plan-8    C34       0.020
 PCY      plan-8    O36       0.020
 PCY      plan-8    H35       0.020
 PCY      plan-8    H37       0.020
 PCY      plan-8    H40       0.020
 PCY      plan-9    C32       0.020
 PCY      plan-9    C28       0.020
 PCY      plan-9    C38       0.020
 PCY      plan-9    O39       0.020
# ------------------------------------------------------