# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun  4 16:20:57 2020
#   Inital geometry file: a 217 line input string
#   Ligand name: methyl (6S,9S,12R,13S,17S,20R,21S)-13,21-dihydroxy-2,17-dimethyl-4,7,10,15,18-pentaoxo-6,9-di(propan-2-yl)-12,20-bis(trifluoromethyl)-5,8,11,16,19-pentaazatricosan-23-oate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)C[C@H](O)[C@@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)C(F)(F)F)C(F)(F)F
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 5FE  5FE  'methyl (6S,9S,12R,13S,17S,20R,21S)-13,21-dihydroxy-2,17-dimethyl-4,7,10,15,18-pentaoxo-6,9-di(propan-2-yl)-12,20-bis(trifluoromethyl)-5,8,11,16,19-pentaazatricosan-23-oate (non-preferred name)'  peptide  96  49  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5FE
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 5FE  C22   C  CH2   0  -0.548  -10.2990   1.2360  -0.4951
 5FE  C23   C  CH1   0  -0.241  -10.6436   2.6614  -0.9371
 5FE  C39   C  CH3   0  -0.657   -9.4247   3.3654  -1.5261
 5FE  C24   C  CH3   0  -0.652  -11.7855   2.6327  -1.9464
 5FE  C21   C  C     0   0.548   -9.2643   1.2176   0.6071
 5FE  O21   O  O     0  -0.500   -9.4574   1.7799   1.6768
 5FE  N20   N  NH1   0  -0.628   -8.1319   0.5492   0.3190
 5FE  C19   C  CH1   0  -0.220   -7.0004   0.4558   1.2013
 5FE  C18   C  C     0   0.575   -5.7320   0.7869   0.4226
 5FE  O18   O  O     0  -0.470   -5.6673   0.7151  -0.7932
 5FE  C36   C  CH1   0  -0.227   -6.8710  -0.9347   1.8673
 5FE  C37   C  CH3   0  -0.675   -6.6810  -2.0541   0.8499
 5FE  C38   C  CH3   0  -0.656   -8.0719  -1.2147   2.7622
 5FE  N17   N  NH1   0  -0.644   -4.6801   1.1297   1.1870
 5FE  C16   C  CH1   0  -0.154   -3.3479   1.2459   0.6431
 5FE  C15   C  C     0   0.565   -2.8797  -0.1495   0.2244
 5FE  O15   O  O     0  -0.461   -2.9174  -1.0822   1.0042
 5FE  C33   C  CH1   0  -0.278   -2.4022   1.8518   1.6903
 5FE  C34   C  CH3   0  -0.653   -2.8802   3.2378   2.1139
 5FE  C35   C  CH3   0  -0.678   -0.9734   1.9332   1.1649
 5FE  N14   N  NH1   0  -0.657   -2.4179  -0.2530  -1.0419
 5FE  O9    O  O     0  -0.494    2.1584  -2.5158  -2.0133
 5FE  C11   C  CH1   0   0.022   -0.5798  -1.5211  -2.1244
 5FE  O11   O  OH1   0  -0.651   -0.3343  -0.5756  -3.1327
 5FE  C12   C  CH1   0  -0.340   -2.0353  -1.5105  -1.6310
 5FE  C13   C  CT    0   1.041   -3.0433  -1.8822  -2.7109
 5FE  N8    N  NH1   0  -0.640    2.6644  -0.6297  -0.8848
 5FE  C7    C  CH1   0  -0.207    4.0899  -0.7094  -1.0827
 5FE  C6    C  C     0   0.567    4.7671   0.0306   0.0621
 5FE  O6    O  O     0  -0.462    4.2327   0.9652   0.6300
 5FE  C29   C  CH3   0  -0.651    4.5344  -0.1016  -2.4156
 5FE  N5    N  NH1   0  -0.664    6.0181  -0.3973   0.3356
 5FE  O1    O  O2    0  -0.449    9.0824   2.9940  -1.8970
 5FE  O2    O  O     0  -0.446   10.1762   2.6558   0.0178
 5FE  C3    C  CH1   0   0.015    8.1859   0.7171   0.7551
 5FE  O3    O  OH1   0  -0.651    8.9420  -0.3020   0.1562
 5FE  C4    C  CH1   0  -0.336    6.8568   0.2067   1.3373
 5FE  C25   C  CT    0   1.040    7.0366  -0.7690   2.4932
 5FE  CA    C  CH3   0  -0.427   10.1988   3.7037  -2.4373
 5FE  H221  H  HCH2  0   0.241   -9.9707   0.6534  -1.3611
 5FE  H222  H  HCH2  0   0.266  -11.1976   0.7459  -0.1091
 5FE  H23   H  HCH1  0   0.229  -10.9782   3.2158  -0.0549
 5FE  H391  H  HCH3  0   0.232   -9.6730   4.3806  -1.8386
 5FE  H392  H  HCH3  0   0.230   -8.6000   3.4377  -0.8151
 5FE  H393  H  HCH3  0   0.216   -9.0590   2.8280  -2.4043
 5FE  H241  H  HCH3  0   0.227  -12.6697   2.1392  -1.5401
 5FE  H242  H  HCH3  0   0.230  -12.0744   3.6428  -2.2401
 5FE  H243  H  HCH3  0   0.216  -11.4914   2.0963  -2.8519
 5FE  H20   H  HNH1  0   0.396   -8.0175   0.1845  -0.6133
 5FE  H19   H  HCH1  0   0.287   -7.1303   1.1993   1.9915
 5FE  H36   H  HCH1  0   0.234   -5.9801  -0.8964   2.5024
 5FE  H371  H  HCH3  0   0.239   -5.7783  -1.9321   0.2515
 5FE  H372  H  HCH3  0   0.237   -6.6030  -3.0137   1.3619
 5FE  H373  H  HCH3  0   0.220   -7.5313  -2.1200   0.1677
 5FE  H381  H  HCH3  0   0.234   -7.9381  -2.1613   3.2873
 5FE  H382  H  HCH3  0   0.231   -8.2115  -0.4340   3.5106
 5FE  H383  H  HCH3  0   0.223   -8.9920  -1.2922   2.1809
 5FE  H17   H  HNH1  0   0.408   -4.7763   1.0894   2.1902
 5FE  H16   H  HCH1  0   0.270   -3.3764   1.9144  -0.2236
 5FE  H33   H  HCH1  0   0.246   -2.4104   1.1921   2.5650
 5FE  H341  H  HCH3  0   0.235   -3.8867   3.2286   2.5316
 5FE  H342  H  HCH3  0   0.240   -2.2148   3.6455   2.8753
 5FE  H343  H  HCH3  0   0.225   -2.8753   3.9251   1.2657
 5FE  H351  H  HCH3  0   0.228   -0.9181   2.5489   0.2646
 5FE  H352  H  HCH3  0   0.249   -0.3260   2.3875   1.9151
 5FE  H353  H  HCH3  0   0.238   -0.5529   0.9540   0.9348
 5FE  H14   H  HNH1  0   0.408   -2.5105   0.5512  -1.6438
 5FE  H11   H  HCH1  0   0.273   -0.3844  -2.4997  -2.5671
 5FE  H1    H  HOH1  0   0.449   -0.2626   0.3038  -2.7457
 5FE  H12   H  HCH1  0   0.318   -2.1218  -2.2762  -0.8562
 5FE  HN8   H  HNH1  0   0.397    2.3149   0.1704  -0.3799
 5FE  H7    H  HCH1  0   0.284    4.3833  -1.7613  -1.0589
 5FE  H291  H  HCH3  0   0.241    4.2806   0.9572  -2.4665
 5FE  H292  H  HCH3  0   0.238    5.6107  -0.2057  -2.5542
 5FE  H293  H  HCH3  0   0.259    4.0409  -0.6155  -3.2385
 5FE  HN5   H  HNH1  0   0.415    6.3446  -1.2331  -0.1271
 5FE  H3    H  HCH1  0   0.276    8.7860   1.0997   1.5834
 5FE  HO3   H  HOH1  0   0.451    8.5958  -0.4963  -0.7215
 5FE  H4    H  HCH1  0   0.322    6.3234   1.0687   1.7448
 5FE  HA1   H  HCH3  0   0.242   10.4294   4.5912  -1.8490
 5FE  HA2   H  HCH3  0   0.242   11.0826   3.0691  -2.4925
 5FE  HA3   H  HCH3  0   0.254    9.9049   4.0017  -3.4391
 5FE  F1    F  F     0  -0.305   -3.1698  -0.9419  -3.6533
 5FE  C10   C  CH2   0  -0.631    0.3632  -1.3485  -0.9424
 5FE  F2    F  F     0  -0.301   -4.2610  -2.0660  -2.1868
 5FE  F3    F  F     0  -0.306   -2.7040  -3.0197  -3.3284
 5FE  C9    C  C     0   0.587    1.8084  -1.5528  -1.3474
 5FE  F4    F  F     0  -0.304    7.5792  -1.9312   2.1156
 5FE  C2    C  CH2   0  -0.624    7.9147   1.8661  -0.2063
 5FE  F5    F  F     0  -0.304    5.8581  -1.0598   3.0576
 5FE  F6    F  F     0  -0.304    7.8191  -0.2566   3.4489
 5FE  C1    C  C     0   0.609    9.1900   2.5296  -0.6628
 5FE  H101  H  HCH2  0   0.295    0.1364  -2.0961  -0.1769
 5FE  H102  H  HCH2  0   0.257    0.2107  -0.3738  -0.4738
 5FE  H21   H  HCH2  0   0.276    7.3317   1.5343  -1.0691
 5FE  H22   H  HCH2  0   0.306    7.3124   2.6323   0.2923

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
_chem_comp_bond.value_dist_neutron
 5FE  F6   C25   single  1.337  0.020  1.337
 5FE  C25  F4    single  1.337  0.020  1.337
 5FE  C25  F5    single  1.339  0.020  1.339
 5FE  C25  C4    single  1.523  0.020  1.523
 5FE  C4   C3    single  1.538  0.020  1.538
 5FE  C4   N5    single  1.439  0.020  1.439
 5FE  C4   H4    single  0.970  0.020  1.090
 5FE  C3   O3    single  1.403  0.020  1.403
 5FE  C3   C2    single  1.523  0.020  1.523
 5FE  C3   H3    single  0.970  0.020  1.090
 5FE  O3   HO3   single  0.850  0.020  0.980
 5FE  C2   C1    single  1.508  0.020  1.508
 5FE  C2   H21   single  0.970  0.020  1.090
 5FE  C2   H22   single  0.970  0.020  1.090
 5FE  C1   O2    double  1.205  0.020  1.205
 5FE  C1   O1    single  1.323  0.020  1.323
 5FE  O1   CA    single  1.429  0.020  1.429
 5FE  CA   HA1   single  0.970  0.020  1.090
 5FE  CA   HA2   single  0.970  0.020  1.090
 5FE  CA   HA3   single  0.970  0.020  1.090
 5FE  N5   C6    single  1.350  0.020  1.350
 5FE  N5   HN5   single  0.860  0.020  1.020
 5FE  C6   O6    double  1.217  0.020  1.217
 5FE  C6   C7    single  1.522  0.020  1.522
 5FE  C7   C29   single  1.531  0.020  1.531
 5FE  C7   N8    single  1.441  0.020  1.441
 5FE  C7   H7    single  0.970  0.020  1.090
 5FE  C29  H291  single  0.970  0.020  1.090
 5FE  C29  H292  single  0.970  0.020  1.090
 5FE  C29  H293  single  0.970  0.020  1.090
 5FE  N8   C9    single  1.341  0.020  1.341
 5FE  N8   HN8   single  0.860  0.020  1.020
 5FE  C9   O9    double  1.222  0.020  1.222
 5FE  C9   C10   single  1.515  0.020  1.515
 5FE  C10  C11   single  1.522  0.020  1.522
 5FE  C10  H101  single  0.970  0.020  1.090
 5FE  C10  H102  single  0.970  0.020  1.090
 5FE  C11  O11   single  1.404  0.020  1.404
 5FE  C11  C12   single  1.537  0.020  1.537
 5FE  C11  H11   single  0.970  0.020  1.090
 5FE  O11  H1    single  0.850  0.020  0.980
 5FE  C12  C13   single  1.523  0.020  1.523
 5FE  C12  N14   single  1.440  0.020  1.440
 5FE  C12  H12   single  0.970  0.020  1.090
 5FE  C13  F3    single  1.338  0.020  1.338
 5FE  C13  F2    single  1.338  0.020  1.338
 5FE  C13  F1    single  1.337  0.020  1.337
 5FE  N14  C15   single  1.352  0.020  1.352
 5FE  N14  H14   single  0.860  0.020  1.020
 5FE  C15  O15   double  1.216  0.020  1.216
 5FE  C15  C16   single  1.530  0.020  1.530
 5FE  C16  C33   single  1.536  0.020  1.536
 5FE  C16  N17   single  1.444  0.020  1.444
 5FE  C16  H16   single  0.970  0.020  1.090
 5FE  C33  C35   single  1.524  0.020  1.524
 5FE  C33  C34   single  1.526  0.020  1.526
 5FE  C33  H33   single  0.970  0.020  1.090
 5FE  C35  H351  single  0.970  0.020  1.090
 5FE  C35  H352  single  0.970  0.020  1.090
 5FE  C35  H353  single  0.970  0.020  1.090
 5FE  C34  H341  single  0.970  0.020  1.090
 5FE  C34  H342  single  0.970  0.020  1.090
 5FE  C34  H343  single  0.970  0.020  1.090
 5FE  N17  C18   single  1.345  0.020  1.345
 5FE  N17  H17   single  0.860  0.020  1.020
 5FE  C18  O18   double  1.220  0.020  1.220
 5FE  C18  C19   single  1.525  0.020  1.525
 5FE  C19  C36   single  1.547  0.020  1.547
 5FE  C19  N20   single  1.438  0.020  1.438
 5FE  C19  H19   single  0.970  0.020  1.090
 5FE  C36  C38   single  1.524  0.020  1.524
 5FE  C36  C37   single  1.525  0.020  1.525
 5FE  C36  H36   single  0.970  0.020  1.090
 5FE  C38  H381  single  0.970  0.020  1.090
 5FE  C38  H382  single  0.970  0.020  1.090
 5FE  C38  H383  single  0.970  0.020  1.090
 5FE  C37  H371  single  0.970  0.020  1.090
 5FE  C37  H372  single  0.970  0.020  1.090
 5FE  C37  H373  single  0.970  0.020  1.090
 5FE  N20  C21   single  1.346  0.020  1.346
 5FE  N20  H20   single  0.860  0.020  1.020
 5FE  C21  O21   double  1.224  0.020  1.224
 5FE  C21  C22   single  1.512  0.020  1.512
 5FE  C22  C23   single  1.532  0.020  1.532
 5FE  C22  H221  single  0.970  0.020  1.090
 5FE  C22  H222  single  0.970  0.020  1.090
 5FE  C23  C39   single  1.526  0.020  1.526
 5FE  C23  C24   single  1.524  0.020  1.524
 5FE  C23  H23   single  0.970  0.020  1.090
 5FE  C39  H391  single  0.970  0.020  1.090
 5FE  C39  H392  single  0.970  0.020  1.090
 5FE  C39  H393  single  0.970  0.020  1.090
 5FE  C24  H241  single  0.970  0.020  1.090
 5FE  C24  H242  single  0.970  0.020  1.090
 5FE  C24  H243  single  0.970  0.020  1.090

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
 5FE  H222  C22  H221  106.69  3.000
 5FE  H222  C22  C21   107.43  3.000
 5FE  H221  C22  C21   111.42  3.000
 5FE  H222  C22  C23   109.51  3.000
 5FE  H221  C22  C23   109.55  3.000
 5FE  C21   C22  C23   112.06  3.000
 5FE  H23   C23  C24   108.32  3.000
 5FE  H23   C23  C39   108.77  3.000
 5FE  C24   C23  C39   110.58  3.000
 5FE  H23   C23  C22   107.92  3.000
 5FE  C24   C23  C22   110.00  3.000
 5FE  C39   C23  C22   111.17  3.000
 5FE  H393  C39  H392  107.65  3.000
 5FE  H393  C39  H391  107.67  3.000
 5FE  H392  C39  H391  107.28  3.000
 5FE  H393  C39  C23   110.53  3.000
 5FE  H392  C39  C23   112.51  3.000
 5FE  H391  C39  C23   110.99  3.000
 5FE  H243  C24  H242  107.62  3.000
 5FE  H243  C24  H241  107.73  3.000
 5FE  H242  C24  H241  107.72  3.000
 5FE  H243  C24  C23   110.88  3.000
 5FE  H242  C24  C23   111.06  3.000
 5FE  H241  C24  C23   111.66  3.000
 5FE  N20   C21  O21   123.23  3.000
 5FE  O21   C21  C22   121.57  3.000
 5FE  N20   C21  C22   115.20  3.000
 5FE  H20   N20  C19   117.06  3.000
 5FE  H20   N20  C21   118.25  3.000
 5FE  C19   N20  C21   124.25  3.000
 5FE  H19   C19  C36   108.07  3.000
 5FE  H19   C19  C18   108.69  3.000
 5FE  C36   C19  C18   110.21  3.000
 5FE  H19   C19  N20   107.82  3.000
 5FE  C36   C19  N20   112.85  3.000
 5FE  C18   C19  N20   109.09  3.000
 5FE  N17   C18  O18   122.70  3.000
 5FE  O18   C18  C19   122.71  3.000
 5FE  N17   C18  C19   114.57  3.000
 5FE  H36   C36  C38   107.88  3.000
 5FE  H36   C36  C37   108.15  3.000
 5FE  C38   C36  C37   110.81  3.000
 5FE  H36   C36  C19   106.64  3.000
 5FE  C37   C36  C19   112.53  3.000
 5FE  C38   C36  C19   110.61  3.000
 5FE  H373  C37  H372  107.22  3.000
 5FE  H373  C37  H371  107.98  3.000
 5FE  H372  C37  H371  107.29  3.000
 5FE  H373  C37  C36   111.35  3.000
 5FE  H372  C37  C36   109.98  3.000
 5FE  H371  C37  C36   112.79  3.000
 5FE  H383  C38  H382  107.98  3.000
 5FE  H383  C38  H381  107.35  3.000
 5FE  H382  C38  H381  107.86  3.000
 5FE  H383  C38  C36   111.40  3.000
 5FE  H382  C38  C36   111.87  3.000
 5FE  H381  C38  C36   110.21  3.000
 5FE  H17   N17  C16   117.77  3.000
 5FE  H17   N17  C18   118.73  3.000
 5FE  C16   N17  C18   121.88  3.000
 5FE  H16   C16  C33   108.36  3.000
 5FE  H16   C16  C15   110.37  3.000
 5FE  C33   C16  C15   110.97  3.000
 5FE  H16   C16  N17   108.87  3.000
 5FE  C33   C16  N17   110.07  3.000
 5FE  C15   C16  N17   108.18  3.000
 5FE  N14   C15  O15   123.53  3.000
 5FE  O15   C15  C16   120.96  3.000
 5FE  N14   C15  C16   115.51  3.000
 5FE  H33   C33  C35   108.31  3.000
 5FE  H33   C33  C34   108.84  3.000
 5FE  C35   C33  C34   109.93  3.000
 5FE  H33   C33  C16   107.59  3.000
 5FE  C34   C33  C16   110.78  3.000
 5FE  C35   C33  C16   111.30  3.000
 5FE  H343  C34  H342  107.72  3.000
 5FE  H343  C34  H341  107.90  3.000
 5FE  H342  C34  H341  107.41  3.000
 5FE  H343  C34  C33   110.77  3.000
 5FE  H342  C34  C33   110.01  3.000
 5FE  H341  C34  C33   112.84  3.000
 5FE  H353  C35  H352  106.89  3.000
 5FE  H353  C35  H351  108.23  3.000
 5FE  H352  C35  H351  107.59  3.000
 5FE  H353  C35  C33   112.73  3.000
 5FE  H352  C35  C33   109.98  3.000
 5FE  H351  C35  C33   111.20  3.000
 5FE  H14   N14  C12   118.45  3.000
 5FE  H14   N14  C15   117.81  3.000
 5FE  C12   N14  C15   122.73  3.000
 5FE  H11   C11  C12   107.81  3.000
 5FE  H11   C11  O11   106.33  3.000
 5FE  C12   C11  O11   113.05  3.000
 5FE  H11   C11  C10   107.80  3.000
 5FE  C12   C11  C10   109.67  3.000
 5FE  O11   C11  C10   111.91  3.000
 5FE  H1    O11  C11   109.83  3.000
 5FE  H12   C12  C13   106.22  3.000
 5FE  H12   C12  C11   107.33  3.000
 5FE  C13   C12  C11   113.42  3.000
 5FE  H12   C12  N14   107.50  3.000
 5FE  C13   C12  N14   109.10  3.000
 5FE  C11   C12  N14   112.88  3.000
 5FE  C12   C13  F3    111.51  3.000
 5FE  F3    C13  F2    107.14  3.000
 5FE  C12   C13  F2    110.97  3.000
 5FE  F2    C13  F1    106.65  3.000
 5FE  F3    C13  F1    107.25  3.000
 5FE  C12   C13  F1    113.00  3.000
 5FE  HN8   N8   C7    117.09  3.000
 5FE  HN8   N8   C9    119.84  3.000
 5FE  C7    N8   C9    123.07  3.000
 5FE  H7    C7   C29   108.87  3.000
 5FE  H7    C7   C6    109.41  3.000
 5FE  C29   C7   C6    109.43  3.000
 5FE  H7    C7   N8    108.41  3.000
 5FE  C29   C7   N8    112.63  3.000
 5FE  C6    C7   N8    108.05  3.000
 5FE  N5    C6   O6    123.76  3.000
 5FE  O6    C6   C7    121.93  3.000
 5FE  N5    C6   C7    114.24  3.000
 5FE  H293  C29  H292  107.84  3.000
 5FE  H293  C29  H291  108.53  3.000
 5FE  H292  C29  H291  108.47  3.000
 5FE  H293  C29  C7    109.82  3.000
 5FE  H292  C29  C7    111.06  3.000
 5FE  H291  C29  C7    111.03  3.000
 5FE  HN5   N5   C4    118.56  3.000
 5FE  HN5   N5   C6    117.98  3.000
 5FE  C4    N5   C6    123.22  3.000
 5FE  CA    O1   C1    117.61  3.000
 5FE  H3    C3   C4    107.70  3.000
 5FE  H3    C3   O3    106.39  3.000
 5FE  C4    C3   O3    112.72  3.000
 5FE  H3    C3   C2    108.21  3.000
 5FE  O3    C3   C2    112.00  3.000
 5FE  C4    C3   C2    109.60  3.000
 5FE  HO3   O3   C3    109.98  3.000
 5FE  H4    C4   C25   106.26  3.000
 5FE  H4    C4   C3    107.53  3.000
 5FE  C25   C4   C3    113.44  3.000
 5FE  H4    C4   N5    107.83  3.000
 5FE  C3    C4   N5    112.29  3.000
 5FE  C25   C4   N5    109.15  3.000
 5FE  C4    C25  F6    111.46  3.000
 5FE  C4    C25  F5    110.81  3.000
 5FE  F6    C25  F5    107.28  3.000
 5FE  C4    C25  F4    112.98  3.000
 5FE  F5    C25  F4    106.71  3.000
 5FE  F6    C25  F4    107.30  3.000
 5FE  HA3   CA   HA2   109.43  3.000
 5FE  HA3   CA   HA1   109.39  3.000
 5FE  HA2   CA   HA1   109.27  3.000
 5FE  HA3   CA   O1    105.89  3.000
 5FE  HA2   CA   O1    111.33  3.000
 5FE  HA1   CA   O1    111.45  3.000
 5FE  H102  C10  H101  106.30  3.000
 5FE  H102  C10  C11   110.36  3.000
 5FE  H101  C10  C11   109.73  3.000
 5FE  H102  C10  C9    111.62  3.000
 5FE  H101  C10  C9    107.03  3.000
 5FE  C11   C10  C9    111.60  3.000
 5FE  N8    C9   O9    123.20  3.000
 5FE  O9    C9   C10   121.69  3.000
 5FE  N8    C9   C10   115.08  3.000
 5FE  H22   C2   H21   106.18  3.000
 5FE  H22   C2   C3    109.79  3.000
 5FE  H21   C2   C3    111.37  3.000
 5FE  H22   C2   C1    107.16  3.000
 5FE  H21   C2   C1    110.22  3.000
 5FE  C3    C2   C1    111.87  3.000
 5FE  O2    C1   C2    124.55  3.000
 5FE  O2    C1   O1    123.83  3.000
 5FE  C2    C1   O1    111.59  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
 5FE  CONST_01  C19   N20  C21  C22   180.00   0.0  0
 5FE  CONST_02  C19   N20  C21  O21     0.00   0.0  0
 5FE  CONST_03  C16   N17  C18  C19   180.00   0.0  0
 5FE  CONST_04  C16   N17  C18  O18     0.00   0.0  0
 5FE  CONST_05  C12   N14  C15  C16   180.00   0.0  0
 5FE  CONST_06  C12   N14  C15  O15     0.00   0.0  0
 5FE  CONST_07  C7    N8   C9   C10   180.00   0.0  0
 5FE  CONST_08  C7    N8   C9   O9      0.00   0.0  0
 5FE  CONST_09  C4    N5   C6   C7    180.00   0.0  0
 5FE  CONST_10  C4    N5   C6   O6      0.00   0.0  0
 5FE  CONST_11  H20   N20  C21  C22     0.00   0.0  0
 5FE  CONST_12  H17   N17  C18  C19     0.00   0.0  0
 5FE  CONST_13  H14   N14  C15  C16     0.00   0.0  0
 5FE  CONST_14  HN8   N8   C9   C10     0.00   0.0  0
 5FE  CONST_15  HN5   N5   C6   C7      0.00   0.0  0
 5FE  Var_01    N20   C21  C22  C23  -120.82  30.0  1
 5FE  Var_02    C21   C22  C23  C39    62.78  30.0  2
 5FE  Var_03    C11   C10  C9   O9    -48.09  30.0  3
 5FE  Var_04    C3    C2   C1   O1    147.95  30.0  1
 5FE  Var_05    H391  C39  C23  C22  -179.93  30.0  3
 5FE  Var_06    H241  C24  C23  C22    57.26  30.0  3
 5FE  Var_07    H381  C38  C36  C19  -175.66  30.0  3
 5FE  Var_08    H371  C37  C36  C19    60.75  30.0  3
 5FE  Var_09    H351  C35  C33  C16    59.58  30.0  3
 5FE  Var_10    H341  C34  C33  C16    58.65  30.0  3
 5FE  Var_11    HA1   CA   O1   C1    -60.62  30.0  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
 5FE  chir_01  C19  C18  C36  N20  positiv
 5FE  chir_02  C16  N17  C15  C33  positiv
 5FE  chir_03  C11  O11  C12  C10  positiv
 5FE  chir_04  C12  N14  C11  C13  positiv
 5FE  chir_05  C7   N8   C6   C29  positiv
 5FE  chir_06  C3   O3   C2   C4   negativ
 5FE  chir_07  C4   N5   C3   C25  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
 5FE  plan-1  C22  0.020
 5FE  plan-1  C21  0.020
 5FE  plan-1  O21  0.020
 5FE  plan-1  N20  0.020
 5FE  plan-1  C19  0.020
 5FE  plan-1  H20  0.020
 5FE  plan-2  O1   0.020
 5FE  plan-2  O2   0.020
 5FE  plan-2  C2   0.020
 5FE  plan-2  C1   0.020
 5FE  plan-3  C19  0.020
 5FE  plan-3  C18  0.020
 5FE  plan-3  O18  0.020
 5FE  plan-3  N17  0.020
 5FE  plan-3  C16  0.020
 5FE  plan-3  H17  0.020
 5FE  plan-4  C16  0.020
 5FE  plan-4  C15  0.020
 5FE  plan-4  O15  0.020
 5FE  plan-4  N14  0.020
 5FE  plan-4  C12  0.020
 5FE  plan-4  H14  0.020
 5FE  plan-5  C7   0.020
 5FE  plan-5  C6   0.020
 5FE  plan-5  O6   0.020
 5FE  plan-5  N5   0.020
 5FE  plan-5  C4   0.020
 5FE  plan-5  HN5  0.020
 5FE  plan-6  O9   0.020
 5FE  plan-6  N8   0.020
 5FE  plan-6  C7   0.020
 5FE  plan-6  HN8  0.020
 5FE  plan-6  C10  0.020
 5FE  plan-6  C9   0.020

