#
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
FCI      FCI 'FERRICROCIN-IRON                    ' non-polymer        95  51 .
#
data_comp_FCI
#
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
 FCI           O7     O    O         0.000     -4.494   -2.028    0.309
 FCI           C7     C    C         0.000     -3.375   -1.555    0.430
 FCI           C16    C    CH1       0.000     -2.928   -0.540   -0.601
 FCI           H16    H    H         0.000     -1.845   -0.576   -0.727
 FCI           N4     N    NH1       0.000     -3.522   -0.784   -1.912
 FCI           HN4    H    H         0.000     -4.255   -0.149   -2.194
 FCI           C8     C    C         0.000     -3.175   -1.745   -2.785
 FCI           O17    O    O         0.000     -3.735   -1.822   -3.867
 FCI           N3     N    NH1       0.000     -2.594   -1.946    1.458
 FCI           HN3    H    H         0.000     -2.975   -2.634    2.093
 FCI           C13    C    CH1       0.000     -1.256   -1.460    1.780
 FCI           H13    H    H         0.000     -0.867   -0.969    0.899
 FCI           C4     C    C         0.000     -0.322   -2.588    2.165
 FCI           O4     O    O         0.000     -0.610   -3.227    3.165
 FCI           N1     N    NH1       0.000      0.784   -2.939    1.467
 FCI           HN1    H    H         0.000      1.310   -3.708    1.857
 FCI           C10    C    CH1       0.000      1.334   -2.418    0.199
 FCI           H10    H    H         0.000      1.993   -1.778    0.798
 FCI           C18    C    CH2       0.000      0.894   -1.203   -0.638
 FCI           H181   H    H         0.000      1.403   -1.235   -1.604
 FCI           H182   H    H         0.000     -0.154   -1.353   -0.884
 FCI           C25    C    CH2       0.000      1.061    0.213   -0.083
 FCI           H251   H    H         0.000      0.570    0.275    0.894
 FCI           H252   H    H         0.000      0.517    0.894   -0.750
 FCI           C30    C    CH2       0.000      2.491    0.742    0.042
 FCI           H301   H    H         0.000      3.117    0.082    0.647
 FCI           H302   H    H         0.000      2.947    0.885   -0.942
 FCI           N5     N    N         0.000      2.265    2.005    0.728
 FCI           O10    O    O2        0.000      1.576    1.947    1.893
 FCI           C3     C    C         0.000      2.564    3.251    0.333
 FCI           C36    C    CH3       0.000      3.681    3.496   -0.638
 FCI           H361   H    H         0.000      3.917    4.528   -0.654
 FCI           H362   H    H         0.000      3.379    3.188   -1.606
 FCI           H363   H    H         0.000      4.535    2.943   -0.343
 FCI           O3     O    O2        0.000      1.736    4.315    0.895
 FCI           C1     C    C         0.000      2.506   -3.167   -0.379
 FCI           O1     O    O         0.000      2.502   -4.388   -0.315
 FCI           N7     N    NH1       0.000      3.410   -2.489   -1.088
 FCI           HN7    H    H         0.000      3.443   -1.487   -1.089
 FCI           C14    C    CH2       0.000      4.181   -3.123   -2.142
 FCI           H141   H    H         0.000      5.165   -2.657   -2.225
 FCI           H142   H    H         0.000      4.313   -4.191   -1.958
 FCI           C5     C    C         0.000      3.379   -2.892   -3.407
 FCI           O5     O    O         0.000      3.792   -2.134   -4.271
 FCI           N2     N    NH1       0.000      2.184   -3.490   -3.451
 FCI           HN2    H    H         0.000      1.922   -4.120   -2.711
 FCI           C11    C    CH1       0.000      1.152   -3.194   -4.429
 FCI           H11    H    H         0.000      1.184   -2.121   -4.664
 FCI           C38    C    CH2       0.000      1.391   -3.975   -5.717
 FCI           H381   H    H         0.000      0.480   -3.981   -6.320
 FCI           H382   H    H         0.000      1.648   -5.009   -5.478
 FCI           O18    O    OH1       0.000      2.456   -3.371   -6.461
 FCI           H18    H    H         0.000      2.175   -2.503   -6.782
 FCI           C2     C    C         0.000     -0.196   -3.527   -3.840
 FCI           O2     O    O         0.000     -0.615   -4.672   -3.918
 FCI           N9     N    NH1       0.000     -0.855   -2.546   -3.206
 FCI           HN9    H    H         0.000     -0.463   -1.616   -3.181
 FCI           C17    C    CH2       0.000     -2.099   -2.771   -2.477
 FCI           H172   H    H         0.000     -1.883   -2.796   -1.409
 FCI           H171   H    H         0.000     -2.499   -3.754   -2.735
 FCI           C21    C    CH2       0.000     -1.395   -0.373    2.863
 FCI           H211   H    H         0.000     -1.433    0.582    2.333
 FCI           H212   H    H         0.000     -2.361   -0.496    3.366
 FCI           C27    C    CH2       0.000     -0.295   -0.264    3.932
 FCI           H271   H    H         0.000     -0.214   -1.206    4.482
 FCI           H272   H    H         0.000      0.669   -0.072    3.451
 FCI           C32    C    CH2       0.000     -0.588    0.843    4.956
 FCI           H321   H    H         0.000     -1.656    0.866    5.184
 FCI           H322   H    H         0.000     -0.046    0.643    5.882
 FCI           N6     N    N         0.000     -0.178    2.121    4.378
 FCI           O11    O    O2        0.000     -0.829    2.542    3.268
 FCI           C6     C    C         0.000      0.803    2.957    4.769
 FCI           C35    C    CH3       0.000      1.328    2.919    6.174
 FCI           H351   H    H         0.000      1.993    3.730    6.324
 FCI           H352   H    H         0.000      1.843    2.007    6.335
 FCI           H353   H    H         0.000      0.521    2.994    6.856
 FCI           O6     O    O2        0.000      1.312    3.889    3.765
 FCI           FE     FE   FE        0.000      0.395    3.498    2.076
 FCI           O14    O    O2        0.000     -0.677    3.033    0.493
 FCI           O8     O    O2        0.000     -0.783    5.064    2.112
 FCI           C9     C    C         0.000     -1.789    4.928    1.067
 FCI           C37    C    CH3       0.000     -2.797    6.001    0.777
 FCI           H371   H    H         0.000     -2.585    6.854    1.368
 FCI           H372   H    H         0.000     -3.768    5.646    1.006
 FCI           H373   H    H         0.000     -2.750    6.262   -0.249
 FCI           N8     N    N         0.000     -1.796    3.796    0.344
 FCI           C34    C    CH2       0.000     -2.887    3.362   -0.531
 FCI           H341   H    H         0.000     -3.831    3.400    0.016
 FCI           H342   H    H         0.000     -2.965    4.045   -1.380
 FCI           C29    C    CH2       0.000     -2.651    1.938   -1.046
 FCI           H291   H    H         0.000     -3.091    1.860   -2.042
 FCI           H292   H    H         0.000     -1.584    1.743   -1.155
 FCI           C24    C    CH2       0.000     -3.283    0.877   -0.143
 FCI           H242   H    H         0.000     -4.369    0.998   -0.152
 FCI           H241   H    H         0.000     -2.946    1.028    0.883
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
 FCI      O7     n/a    C7     START
 FCI      C7     O7     N3     .
 FCI      C16    C7     N4     .
 FCI      H16    C16    .      .
 FCI      N4     C16    C8     .
 FCI      HN4    N4     .      .
 FCI      C8     N4     O17    .
 FCI      O17    C8     .      .
 FCI      N3     C7     C13    .
 FCI      HN3    N3     .      .
 FCI      C13    N3     C21    .
 FCI      H13    C13    .      .
 FCI      C4     C13    N1     .
 FCI      O4     C4     .      .
 FCI      N1     C4     C10    .
 FCI      HN1    N1     .      .
 FCI      C10    N1     C1     .
 FCI      H10    C10    .      .
 FCI      C18    C10    C25    .
 FCI      H181   C18    .      .
 FCI      H182   C18    .      .
 FCI      C25    C18    C30    .
 FCI      H251   C25    .      .
 FCI      H252   C25    .      .
 FCI      C30    C25    N5     .
 FCI      H301   C30    .      .
 FCI      H302   C30    .      .
 FCI      N5     C30    C3     .
 FCI      O10    N5     .      .
 FCI      C3     N5     O3     .
 FCI      C36    C3     H363   .
 FCI      H361   C36    .      .
 FCI      H362   C36    .      .
 FCI      H363   C36    .      .
 FCI      O3     C3     .      .
 FCI      C1     C10    N7     .
 FCI      O1     C1     .      .
 FCI      N7     C1     C14    .
 FCI      HN7    N7     .      .
 FCI      C14    N7     C5     .
 FCI      H141   C14    .      .
 FCI      H142   C14    .      .
 FCI      C5     C14    N2     .
 FCI      O5     C5     .      .
 FCI      N2     C5     C11    .
 FCI      HN2    N2     .      .
 FCI      C11    N2     C2     .
 FCI      H11    C11    .      .
 FCI      C38    C11    O18    .
 FCI      H381   C38    .      .
 FCI      H382   C38    .      .
 FCI      O18    C38    H18    .
 FCI      H18    O18    .      .
 FCI      C2     C11    N9     .
 FCI      O2     C2     .      .
 FCI      N9     C2     C17    .
 FCI      HN9    N9     .      .
 FCI      C17    N9     H171   .
 FCI      H172   C17    .      .
 FCI      H171   C17    .      .
 FCI      C21    C13    C27    .
 FCI      H211   C21    .      .
 FCI      H212   C21    .      .
 FCI      C27    C21    C32    .
 FCI      H271   C27    .      .
 FCI      H272   C27    .      .
 FCI      C32    C27    N6     .
 FCI      H321   C32    .      .
 FCI      H322   C32    .      .
 FCI      N6     C32    C6     .
 FCI      O11    N6     .      .
 FCI      C6     N6     O6     .
 FCI      C35    C6     H353   .
 FCI      H351   C35    .      .
 FCI      H352   C35    .      .
 FCI      H353   C35    .      .
 FCI      O6     C6     FE     .
 FCI      FE     O6     O8     .
 FCI      O14    FE     .      .
 FCI      O8     FE     C9     .
 FCI      C9     O8     N8     .
 FCI      C37    C9     H373   .
 FCI      H371   C37    .      .
 FCI      H372   C37    .      .
 FCI      H373   C37    .      .
 FCI      N8     C9     C34    .
 FCI      C34    N8     C29    .
 FCI      H341   C34    .      .
 FCI      H342   C34    .      .
 FCI      C29    C34    C24    .
 FCI      H291   C29    .      .
 FCI      H292   C29    .      .
 FCI      C24    C29    H241   .
 FCI      H242   C24    .      .
 FCI      H241   C24    .      END
 FCI      C8     C17    .    ADD
 FCI      C16    C24    .    ADD
 FCI      N8     O14    .    ADD
 FCI      FE     O3     .    ADD
 FCI      FE     O10    .    ADD
 FCI      FE     O11    .    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
 FCI      C1     C10       single      1.506    0.020
 FCI      N7     C1        single      1.334    0.020
 FCI      O1     C1        double      1.223    0.020
 FCI      C2     C11       single      1.508    0.020
 FCI      N9     C2        single      1.341    0.020
 FCI      O2     C2        double      1.222    0.020
 FCI      C36    C3        single      1.500    0.020
 FCI      C3     N5        single      1.341    0.020
 FCI      O3     C3        double      1.461    0.020
 FCI      C4     C13       single      1.514    0.020
 FCI      N1     C4        single      1.354    0.020
 FCI      O4     C4        double      1.221    0.020
 FCI      C5     C14       single      1.516    0.020
 FCI      N2     C5        single      1.337    0.020
 FCI      O5     C5        double      1.221    0.020
 FCI      C35    C6        single      1.500    0.020
 FCI      C6     N6        single      1.347    0.020
 FCI      O6     C6        double      1.461    0.020
 FCI      C16    C7        single      1.514    0.020
 FCI      N3     C7        single      1.349    0.020
 FCI      C7     O7        double      1.221    0.020
 FCI      C8     C17       single      1.518    0.020
 FCI      C8     N4        single      1.344    0.020
 FCI      O17    C8        double      1.221    0.020
 FCI      C37    C9        single      1.500    0.020
 FCI      N8     C9        single      1.343    0.020
 FCI      C9     O8        double      1.457    0.020
 FCI      C18    C10       single      1.540    0.020
 FCI      C10    N1        single      1.477    0.020
 FCI      H10    C10       single      1.097    0.020
 FCI      C38    C11       single      1.525    0.020
 FCI      C11    N2        single      1.452    0.020
 FCI      H11    C11       single      1.099    0.020
 FCI      C21    C13       single      1.541    0.020
 FCI      C13    N3        single      1.459    0.020
 FCI      H13    C13       single      1.081    0.020
 FCI      C14    N7        single      1.452    0.020
 FCI      H141   C14       single      1.092    0.020
 FCI      H142   C14       single      1.092    0.020
 FCI      C16    C24       single      1.531    0.020
 FCI      N4     C16       single      1.460    0.020
 FCI      H16    C16       single      1.091    0.020
 FCI      C17    N9        single      1.459    0.020
 FCI      H171   C17       single      1.092    0.020
 FCI      H172   C17       single      1.090    0.020
 FCI      C25    C18       single      1.530    0.020
 FCI      H181   C18       single      1.092    0.020
 FCI      H182   C18       single      1.087    0.020
 FCI      C27    C21       single      1.538    0.020
 FCI      H211   C21       single      1.093    0.020
 FCI      H212   C21       single      1.096    0.020
 FCI      C24    C29       single      1.530    0.020
 FCI      H241   C24       single      1.090    0.020
 FCI      H242   C24       single      1.093    0.020
 FCI      C30    C25       single      1.530    0.020
 FCI      H251   C25       single      1.095    0.020
 FCI      H252   C25       single      1.098    0.020
 FCI      C32    C27       single      1.536    0.020
 FCI      H271   C27       single      1.094    0.020
 FCI      H272   C27       single      1.094    0.020
 FCI      C29    C34       single      1.533    0.020
 FCI      H291   C29       single      1.092    0.020
 FCI      H292   C29       single      1.090    0.020
 FCI      N5     C30       single      1.455    0.020
 FCI      H301   C30       single      1.092    0.020
 FCI      H302   C30       single      1.094    0.020
 FCI      N6     C32       single      1.461    0.020
 FCI      H321   C32       single      1.092    0.020
 FCI      H322   C32       single      1.091    0.020
 FCI      C34    N8        single      1.464    0.020
 FCI      H341   C34       single      1.092    0.020
 FCI      H342   C34       single      1.092    0.020
 FCI      H351   C35       single      1.059    0.020
 FCI      H352   C35       single      1.060    0.020
 FCI      H353   C35       single      1.059    0.020
 FCI      H361   C36       single      1.059    0.020
 FCI      H362   C36       single      1.060    0.020
 FCI      H363   C36       single      1.059    0.020
 FCI      H371   C37       single      1.059    0.020
 FCI      H372   C37       single      1.059    0.020
 FCI      H373   C37       single      1.060    0.020
 FCI      O18    C38       single      1.433    0.020
 FCI      H381   C38       single      1.093    0.020
 FCI      H382   C38       single      1.092    0.020
 FCI      FE     O3        single      1.965    0.020
 FCI      FE     O6        single      1.961    0.020
 FCI      O8     FE        single      1.960    0.020
 FCI      FE     O10       single      1.958    0.020
 FCI      FE     O11       single      1.958    0.020
 FCI      O14    FE        single      1.968    0.020
 FCI      HN1    N1        single      1.010    0.020
 FCI      HN2    N2        single      1.007    0.020
 FCI      HN3    N3        single      1.011    0.020
 FCI      HN4    N4        single      1.010    0.020
 FCI      O10    N5        single      1.355    0.020
 FCI      O11    N6        single      1.354    0.020
 FCI      HN7    N7        single      1.003    0.020
 FCI      N8     O14       single      1.363    0.020
 FCI      HN9    N9        single      1.010    0.020
 FCI      H18    O18       single      0.967    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
 FCI      O7     C7     C16     117.566    3.000
 FCI      O7     C7     N3      119.597    3.000
 FCI      C16    C7     N3      122.837    3.000
 FCI      C7     C16    H16     110.461    3.000
 FCI      C7     C16    N4      112.290    3.000
 FCI      C7     C16    C24     110.382    3.000
 FCI      H16    C16    N4      107.140    3.000
 FCI      H16    C16    C24     107.176    3.000
 FCI      N4     C16    C24     109.209    3.000
 FCI      C16    N4     HN4     116.166    3.000
 FCI      C16    N4     C8      126.715    3.000
 FCI      HN4    N4     C8      117.104    3.000
 FCI      N4     C8     O17     120.160    3.000
 FCI      N4     C8     C17     122.305    3.000
 FCI      O17    C8     C17     117.533    3.000
 FCI      C7     N3     HN3     117.246    3.000
 FCI      C7     N3     C13     127.041    3.000
 FCI      HN3    N3     C13     115.696    3.000
 FCI      N3     C13    H13     107.538    3.000
 FCI      N3     C13    C4      111.932    3.000
 FCI      N3     C13    C21     107.897    3.000
 FCI      H13    C13    C4      108.881    3.000
 FCI      H13    C13    C21     106.552    3.000
 FCI      C4     C13    C21     113.734    3.000
 FCI      C13    C4     O4      116.906    3.000
 FCI      C13    C4     N1      124.459    3.000
 FCI      O4     C4     N1      118.626    3.000
 FCI      C4     N1     HN1     115.067    3.000
 FCI      C4     N1     C10     130.935    3.000
 FCI      HN1    N1     C10     113.961    3.000
 FCI      N1     C10    H10      87.748    3.000
 FCI      N1     C10    C18     129.690    3.000
 FCI      N1     C10    C1      116.344    3.000
 FCI      H10    C10    C18      90.466    3.000
 FCI      H10    C10    C1       91.847    3.000
 FCI      C18    C10    C1      113.965    3.000
 FCI      C10    C18    H181    108.934    3.000
 FCI      C10    C18    H182    106.840    3.000
 FCI      C10    C18    C25     120.129    3.000
 FCI      H181   C18    H182    104.187    3.000
 FCI      H181   C18    C25     107.279    3.000
 FCI      H182   C18    C25     108.365    3.000
 FCI      C18    C25    H251    109.090    3.000
 FCI      C18    C25    H252    107.439    3.000
 FCI      C18    C25    C30     116.852    3.000
 FCI      H251   C25    H252    106.547    3.000
 FCI      H251   C25    C30     109.063    3.000
 FCI      H252   C25    C30     107.362    3.000
 FCI      C25    C30    H301    111.837    3.000
 FCI      C25    C30    H302    111.184    3.000
 FCI      C25    C30    N5      101.157    3.000
 FCI      H301   C30    H302    109.771    3.000
 FCI      H301   C30    N5      110.630    3.000
 FCI      H302   C30    N5      112.049    3.000
 FCI      C30    N5     O10     116.570    3.000
 FCI      C30    N5     C3      129.281    3.000
 FCI      O10    N5     C3      113.986    3.000
 FCI      N5     O10    FE      110.684    3.000
 FCI      N5     C3     C36     120.561    3.000
 FCI      N5     C3     O3      115.922    3.000
 FCI      C36    C3     O3      123.514    3.000
 FCI      C3     C36    H361    109.569    3.000
 FCI      C3     C36    H362    109.364    3.000
 FCI      C3     C36    H363    109.558    3.000
 FCI      H361   C36    H362    109.451    3.000
 FCI      H361   C36    H363    109.472    3.000
 FCI      H362   C36    H363    109.414    3.000
 FCI      C3     O3     FE      108.377    3.000
 FCI      C10    C1     O1      118.292    3.000
 FCI      C10    C1     N7      118.588    3.000
 FCI      O1     C1     N7      122.519    3.000
 FCI      C1     N7     HN7     122.060    3.000
 FCI      C1     N7     C14     121.590    3.000
 FCI      HN7    N7     C14     114.727    3.000
 FCI      N7     C14    H141    110.330    3.000
 FCI      N7     C14    H142    111.660    3.000
 FCI      N7     C14    C5      104.976    3.000
 FCI      H141   C14    H142    108.744    3.000
 FCI      H141   C14    C5      110.389    3.000
 FCI      H142   C14    C5      110.718    3.000
 FCI      C14    C5     O5      120.407    3.000
 FCI      C14    C5     N2      115.613    3.000
 FCI      O5     C5     N2      123.818    3.000
 FCI      C5     N2     HN2     119.236    3.000
 FCI      C5     N2     C11     124.481    3.000
 FCI      HN2    N2     C11     115.957    3.000
 FCI      N2     C11    H11     108.804    3.000
 FCI      N2     C11    C38     110.670    3.000
 FCI      N2     C11    C2      109.094    3.000
 FCI      H11    C11    C38     108.352    3.000
 FCI      H11    C11    C2      108.972    3.000
 FCI      C38    C11    C2      110.903    3.000
 FCI      C11    C38    H381    109.771    3.000
 FCI      C11    C38    H382    109.691    3.000
 FCI      C11    C38    O18     109.826    3.000
 FCI      H381   C38    H382    108.172    3.000
 FCI      H381   C38    O18     109.606    3.000
 FCI      H382   C38    O18     109.750    3.000
 FCI      C38    O18    H18     109.557    3.000
 FCI      C11    C2     O2      119.241    3.000
 FCI      C11    C2     N9      117.534    3.000
 FCI      O2     C2     N9      123.174    3.000
 FCI      C2     N9     HN9     119.653    3.000
 FCI      C2     N9     C17     122.837    3.000
 FCI      HN9    N9     C17     117.430    3.000
 FCI      N9     C17    H172    108.911    3.000
 FCI      N9     C17    H171    109.449    3.000
 FCI      N9     C17    C8      113.490    3.000
 FCI      H172   C17    H171    106.464    3.000
 FCI      H172   C17    C8      110.776    3.000
 FCI      H171   C17    C8      107.501    3.000
 FCI      C13    C21    H211    106.186    3.000
 FCI      C13    C21    H212    108.840    3.000
 FCI      C13    C21    C27     118.303    3.000
 FCI      H211   C21    H212    106.857    3.000
 FCI      H211   C21    C27     107.462    3.000
 FCI      H212   C21    C27     108.626    3.000
 FCI      C21    C27    H271    109.967    3.000
 FCI      C21    C27    H272    109.696    3.000
 FCI      C21    C27    C32     112.212    3.000
 FCI      H271   C27    H272    107.871    3.000
 FCI      H271   C27    C32     107.430    3.000
 FCI      H272   C27    C32     109.547    3.000
 FCI      C27    C32    H321    109.926    3.000
 FCI      C27    C32    H322    109.803    3.000
 FCI      C27    C32    N6      108.243    3.000
 FCI      H321   C32    H322    108.198    3.000
 FCI      H321   C32    N6      109.784    3.000
 FCI      H322   C32    N6      110.886    3.000
 FCI      C32    N6     O11     117.471    3.000
 FCI      C32    N6     C6      129.223    3.000
 FCI      O11    N6     C6      113.278    3.000
 FCI      N6     O11    FE      110.511    3.000
 FCI      N6     C6     C35     120.729    3.000
 FCI      N6     C6     O6      116.749    3.000
 FCI      C35    C6     O6      122.522    3.000
 FCI      C6     C35    H351    109.441    3.000
 FCI      C6     C35    H352    109.520    3.000
 FCI      C6     C35    H353    109.545    3.000
 FCI      H351   C35    H352    109.405    3.000
 FCI      H351   C35    H353    109.442    3.000
 FCI      H352   C35    H353    109.474    3.000
 FCI      C6     O6     FE      107.557    3.000
 FCI      O6     FE     O14     174.113    3.000
 FCI      O6     FE     O8       96.080    3.000
 FCI      O6     FE     O3       96.640    3.000
 FCI      O6     FE     O10      87.501    3.000
 FCI      O6     FE     O11      82.261    3.000
 FCI      O14    FE     O8       82.885    3.000
 FCI      O3     FE     O10      82.041    3.000
 FCI      O3     FE     O11     174.685    3.000
 FCI      O10    FE     O11      92.705    3.000
 FCI      O14    FE     O3       89.228    3.000
 FCI      O8     FE     O3       95.107    3.000
 FCI      O14    FE     O10      93.797    3.000
 FCI      O8     FE     O10     175.677    3.000
 FCI      O14    FE     O11      91.938    3.000
 FCI      O8     FE     O11      90.184    3.000
 FCI      FE     O14    N8      113.771    3.000
 FCI      FE     O8     C9      109.103    3.000
 FCI      O8     C9     C37     122.394    3.000
 FCI      O8     C9     N8      117.927    3.000
 FCI      C37    C9     N8      119.678    3.000
 FCI      C9     C37    H371    109.487    3.000
 FCI      C9     C37    H372    109.540    3.000
 FCI      C9     C37    H373    109.478    3.000
 FCI      H371   C37    H372    109.443    3.000
 FCI      H371   C37    H373    109.451    3.000
 FCI      H372   C37    H373    109.428    3.000
 FCI      C9     N8     C34     125.120    3.000
 FCI      C9     N8     O14     114.129    3.000
 FCI      C34    N8     O14     120.747    3.000
 FCI      N8     C34    H341    109.544    3.000
 FCI      N8     C34    H342    109.408    3.000
 FCI      N8     C34    C29     111.190    3.000
 FCI      H341   C34    H342    107.813    3.000
 FCI      H341   C34    C29     109.504    3.000
 FCI      H342   C34    C29     109.315    3.000
 FCI      C34    C29    H291    108.115    3.000
 FCI      C34    C29    H292    110.520    3.000
 FCI      C34    C29    C24     112.485    3.000
 FCI      H291   C29    H292    106.888    3.000
 FCI      H291   C29    C24     108.812    3.000
 FCI      H292   C29    C24     109.834    3.000
 FCI      C29    C24    H242    109.202    3.000
 FCI      C29    C24    H241    109.369    3.000
 FCI      C29    C24    C16     111.687    3.000
 FCI      H242   C24    H241    107.431    3.000
 FCI      H242   C24    C16     109.298    3.000
 FCI      H241   C24    C16     109.755    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
 FCI      var_1    O7     C7     C16    N4       -31.114   20.000   3
 FCI      var_2    C7     C16    C24    C29      170.857   20.000   3
 FCI      var_3    C7     C16    N4     C8       -75.352   20.000   3
 FCI      CONST_1  C16    N4     C8     O17     -178.341    0.000   0
 FCI      var_4    N4     C8     C17    N9      -106.592   20.000   3
 FCI      CONST_2  O7     C7     N3     C13     -177.971    0.000   0
 FCI      var_5    C7     N3     C13    C21       97.096   20.000   3
 FCI      var_6    N3     C13    C4     N1       116.176   20.000   3
 FCI      CONST_3  C13    C4     N1     C10       -2.958    0.000   0
 FCI      var_7    C4     N1     C10    C1      -172.685   20.000   3
 FCI      var_8    N1     C10    C18    C25       66.547   20.000   3
 FCI      var_9    C10    C18    C25    C30       69.883   20.000   3
 FCI      var_10   C18    C25    C30    N5      -173.720   20.000   3
 FCI      var_11   C25    C30    N5     C3      -120.303   20.000   1
 FCI      var_12   C30    N5     O10    FE      -142.903   20.000   1
 FCI      CONST_4  C30    N5     C3     O3       153.873    0.000   0
 FCI      var_13   N5     C3     C36    H363     -46.593   20.000   1
 FCI      CONST_5  N5     C3     O3     FE        -0.670    0.000   0
 FCI      var_14   N1     C10    C1     N7      -149.143   20.000   3
 FCI      CONST_6  C10    C1     N7     C14     -151.675    0.000   0
 FCI      var_15   C1     N7     C14    C5        91.888   20.000   3
 FCI      var_16   N7     C14    C5     N2       -65.070   20.000   3
 FCI      CONST_7  C14    C5     N2     C11      167.077    0.000   0
 FCI      var_17   C5     N2     C11    C2      -153.898   20.000   3
 FCI      var_18   N2     C11    C38    O18      -76.041   20.000   3
 FCI      var_19   C11    C38    O18    H18      -67.562   20.000   1
 FCI      var_20   N2     C11    C2     N9        91.962   20.000   3
 FCI      CONST_8  C11    C2     N9     C17     -173.538    0.000   0
 FCI      var_21   C2     N9     C17    C8      -133.505   20.000   3
 FCI      var_22   N3     C13    C21    C27      145.088   20.000   3
 FCI      var_23   C13    C21    C27    C32     -178.792   20.000   3
 FCI      var_24   C21    C27    C32    N6       -81.457   20.000   3
 FCI      var_25   C27    C32    N6     C6      -114.398   20.000   1
 FCI      var_26   C32    N6     O11    FE      -145.112   20.000   1
 FCI      CONST_9  C32    N6     C6     O6       158.260    0.000   0
 FCI      var_27   N6     C6     C35    H353     -52.334   20.000   1
 FCI      CONST_10 N6     C6     O6     FE        -3.220    0.000   0
 FCI      var_28   C6     O6     FE     O8       105.644   20.000   1
 FCI      var_29   C3     O3     FE     O8       100.704   20.000   1
 FCI      var_30   O6     FE     O10    N5      -123.044   20.000   1
 FCI      var_31   N6     O11    FE     O8       -27.706   20.000   1
 FCI      var_32   O6     FE     O14    N8        68.472   20.000   1
 FCI      var_33   C9     O8     FE     O3      -169.712   20.000   1
 FCI      CONST_11 FE     O8     C9     N8         3.421    0.000   0
 FCI      var_34   O8     C9     C37    H373     125.493   20.000   1
 FCI      CONST_12 O8     C9     N8     C34      166.023    0.000   0
 FCI      CONST_13 C9     N8     O14    FE        16.730    0.000   0
 FCI      var_35   C9     N8     C34    C29     -171.990   20.000   1
 FCI      var_36   N8     C34    C29    C24       91.490   20.000   3
 FCI      var_37   C34    C29    C24    C16     -174.734   20.000   3
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
_chem_comp_chir.atom_id_4
_chem_comp_chir.atom_id_5
_chem_comp_chir.atom_id_6
_chem_comp_chir.atom_id_7
_chem_comp_chir.atom_id_8
 FCI      chir_01  FE     O3     O11    O8        cross4
                   O6     O10    O14    .      .
 FCI      chir_02  C11    C2     C38    N2        positiv
                   .      .      .      .      .
 FCI      chir_03  C16    N4     C24    C7        negativ
                   .      .      .      .      .
 FCI      chir_04  C10    C1     C18    N1        positiv
                   .      .      .      .      .
 FCI      chir_05  C13    C4     C21    N3        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
 FCI      plan-1    C8        0.020
 FCI      plan-1    O17       0.020
 FCI      plan-1    C17       0.020
 FCI      plan-1    N4        0.020
 FCI      plan-1    HN4       0.020
 FCI      plan-2    N9        0.020
 FCI      plan-2    C17       0.020
 FCI      plan-2    C2        0.020
 FCI      plan-2    HN9       0.020
 FCI      plan-3    C2        0.020
 FCI      plan-3    N9        0.020
 FCI      plan-3    O2        0.020
 FCI      plan-3    C11       0.020
 FCI      plan-3    HN9       0.020
 FCI      plan-4    N2        0.020
 FCI      plan-4    C11       0.020
 FCI      plan-4    C5        0.020
 FCI      plan-4    HN2       0.020
 FCI      plan-5    C5        0.020
 FCI      plan-5    N2        0.020
 FCI      plan-5    O5        0.020
 FCI      plan-5    C14       0.020
 FCI      plan-5    HN2       0.020
 FCI      plan-6    N7        0.020
 FCI      plan-6    C14       0.020
 FCI      plan-6    C1        0.020
 FCI      plan-6    HN7       0.020
 FCI      plan-7    C1        0.020
 FCI      plan-7    N7        0.020
 FCI      plan-7    O1        0.020
 FCI      plan-7    C10       0.020
 FCI      plan-7    HN7       0.020
 FCI      plan-8    N4        0.020
 FCI      plan-8    C8        0.020
 FCI      plan-8    C16       0.020
 FCI      plan-8    HN4       0.020
 FCI      plan-9    N8        0.020
 FCI      plan-9    C34       0.020
 FCI      plan-9    C9        0.020
 FCI      plan-9    O14       0.020
 FCI      plan-10   C9        0.020
 FCI      plan-10   N8        0.020
 FCI      plan-10   C37       0.020
 FCI      plan-10   O8        0.020
 FCI      plan-11   N5        0.020
 FCI      plan-11   O10       0.020
 FCI      plan-11   C30       0.020
 FCI      plan-11   C3        0.020
 FCI      plan-12   N1        0.020
 FCI      plan-12   C10       0.020
 FCI      plan-12   C4        0.020
 FCI      plan-12   HN1       0.020
 FCI      plan-13   C4        0.020
 FCI      plan-13   N1        0.020
 FCI      plan-13   O4        0.020
 FCI      plan-13   C13       0.020
 FCI      plan-13   HN1       0.020
 FCI      plan-14   C3        0.020
 FCI      plan-14   O3        0.020
 FCI      plan-14   N5        0.020
 FCI      plan-14   C36       0.020
 FCI      plan-15   N6        0.020
 FCI      plan-15   O11       0.020
 FCI      plan-15   C6        0.020
 FCI      plan-15   C32       0.020
 FCI      plan-16   C6        0.020
 FCI      plan-16   O6        0.020
 FCI      plan-16   N6        0.020
 FCI      plan-16   C35       0.020
 FCI      plan-17   N3        0.020
 FCI      plan-17   C13       0.020
 FCI      plan-17   C7        0.020
 FCI      plan-17   HN3       0.020
 FCI      plan-18   C7        0.020
 FCI      plan-18   C16       0.020
 FCI      plan-18   N3        0.020
 FCI      plan-18   O7        0.020
 FCI      plan-18   HN3       0.020
