# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  9 14:02:00 2020
#   Inital geometry file: a 205 line input string
#   Ligand name: N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-[(methylsulfonyl)(phenyl)amino]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2cccc(c2)N(c3ccccc3)[S](C)(=O)=O)C(=O)NC4CCCCC4
#
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
 XFI  XFI  N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-[(methylsulfonyl)(phenyl)amino]benzamide  ligand  85  43  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_XFI
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
 XFI  C1    C  CH3   0  -0.654   -6.2876  -1.3850   1.3242
 XFI  C2    C  CH1   0  -0.189   -5.9619  -0.5186   0.1068
 XFI  N3    N  NH1   0  -0.611   -4.7261   0.2036   0.3282
 XFI  C4    C  CH2   0  -0.302   -3.5347  -0.5606   0.0319
 XFI  C5    C  CH1   0   0.011   -2.2922   0.1952   0.4868
 XFI  O6    O  OH1   0  -0.663   -2.2153   0.3257   1.8893
 XFI  C7    C  CH1   0  -0.093   -1.0070  -0.4038  -0.0959
 XFI  C8    C  CH2   0  -0.550   -0.7903  -1.8844   0.2727
 XFI  C9    C  CR6   0   0.149    0.5076  -2.3992  -0.2809
 XFI  C10   C  CR16  0  -0.316    1.6829  -2.3221   0.4624
 XFI  C11   C  CR16  0  -0.225    2.9009  -2.6963  -0.0899
 XFI  C12   C  CR16  0  -0.272    2.9560  -3.1721  -1.3924
 XFI  C13   C  CR16  0  -0.242    1.7869  -3.2745  -2.1363
 XFI  C14   C  CR16  0  -0.296    0.5755  -2.8851  -1.5841
 XFI  N15   N  NH1   0  -0.638    0.1232   0.3844   0.3442
 XFI  C16   C  C     0   0.535    1.1690   0.6951  -0.4443
 XFI  O17   O  O     0  -0.474    1.1814   0.5447  -1.6555
 XFI  C18   C  CR6   0  -0.029    2.3643   1.2305   0.2788
 XFI  C19   C  CR16  0  -0.295    2.2676   2.0773   1.3790
 XFI  C20   C  CR16  0  -0.245    3.4193   2.5208   2.0122
 XFI  C21   C  CR16  0  -0.283    4.6666   2.1048   1.5731
 XFI  C22   C  CR6   0   0.355    4.7633   1.2705   0.4654
 XFI  C23   C  CR16  0  -0.281    3.6153   0.8513  -0.1901
 XFI  N24   N  N     0  -0.821    6.0142   0.7783   0.0004
 XFI  C25   C  CR6   0   0.284    6.2910  -0.6153   0.1164
 XFI  C26   C  CR16  0  -0.248    6.3980  -1.4113  -1.0177
 XFI  C27   C  CR16  0  -0.260    6.6405  -2.7706  -0.8806
 XFI  C28   C  CR16  0  -0.247    6.7574  -3.3380   0.3814
 XFI  C29   C  CR16  0  -0.258    6.6379  -2.5413   1.5132
 XFI  C30   C  CR16  0  -0.253    6.4096  -1.1795   1.3824
 XFI  S31   S  S     0   1.321    7.2083   1.8201  -0.5004
 XFI  C32   C  CH3   0  -0.792    8.3030   1.9894   0.8890
 XFI  O33   O  OS    0  -0.645    7.9535   1.1660  -1.5617
 XFI  O34   O  OS    0  -0.649    6.5583   3.0933  -0.7554
 XFI  C35   C  C     0   0.542   -7.0875   0.4813  -0.1658
 XFI  O36   O  O     0  -0.498   -6.8922   1.6898  -0.1775
 XFI  N37   N  NH1   0  -0.643   -8.2862  -0.0655  -0.4118
 XFI  C38   C  CH1   0  -0.048   -9.4941   0.7073  -0.6393
 XFI  C39   C  CH2   0  -0.451  -10.4601  -0.0873  -1.5123
 XFI  C40   C  CH2   0  -0.436  -11.7436   0.6982  -1.7655
 XFI  C41   C  CH2   0  -0.432  -12.4052   1.1252  -0.4591
 XFI  C42   C  CH2   0  -0.440  -11.4364   1.9148   0.4144
 XFI  C43   C  CH2   0  -0.426  -10.1586   1.1227   0.6736
 XFI  H11C  H  HCH3  0   0.233   -6.4481  -0.7629   2.2049
 XFI  H12C  H  HCH3  0   0.226   -7.1704  -2.0055   1.1725
 XFI  H13C  H  HCH3  0   0.241   -5.4616  -2.0630   1.5391
 XFI  H2    H  HCH1  0   0.240   -5.9038  -1.1749  -0.7784
 XFI  H3    H  HNH1  0   0.349   -4.7272   1.0510  -0.2256
 XFI  H41C  H  HCH2  0   0.228   -3.5886  -1.5234   0.5512
 XFI  H42C  H  HCH2  0   0.217   -3.4337  -0.8020  -1.0387
 XFI  H5    H  HCH1  0   0.242   -2.3577   1.2188   0.1008
 XFI  H6    H  HOH1  0   0.447   -2.4460  -0.5149   2.2976
 XFI  H7    H  HCH1  0   0.267   -1.0666  -0.3196  -1.1821
 XFI  H81C  H  HCH2  0   0.246   -0.8009  -1.9972   1.3609
 XFI  H82C  H  HCH2  0   0.266   -1.6232  -2.4728  -0.1186
 XFI  H15   H  HNH1  0   0.396    0.2480   0.4470   1.3432
 XFI  H10   H  HCR6  0   0.244    1.6483  -1.9592   1.4829
 XFI  H14   H  HCR6  0   0.241   -0.3311  -2.9507  -2.1753
 XFI  H11   H  HCR6  0   0.251    3.8087  -2.6084   0.4941
 XFI  H12   H  HCR6  0   0.247    3.9052  -3.4625  -1.8231
 XFI  H13   H  HCR6  0   0.249    1.8202  -3.6522  -3.1506
 XFI  H19   H  HCR6  0   0.267    1.3024   2.4098   1.7397
 XFI  H23   H  HCR6  0   0.270    3.6967   0.1996  -1.0504
 XFI  H20   H  HCR6  0   0.272    3.3455   3.1838   2.8634
 XFI  H21   H  HCR6  0   0.268    5.5518   2.4262   2.1061
 XFI  H26   H  HCR6  0   0.267    6.2838  -0.9737  -1.9998
 XFI  H30   H  HCR6  0   0.268    6.3166  -0.5549   2.2625
 XFI  H27   H  HCR6  0   0.266    6.7277  -3.3903  -1.7635
 XFI  H28   H  HCR6  0   0.265    6.9370  -4.4001   0.4831
 XFI  H29   H  HCR6  0   0.265    6.7266  -2.9781   2.4990
 XFI  H321  H  HCH3  0   0.294    8.6666   1.0070   1.1826
 XFI  H322  H  HCH3  0   0.313    9.1393   2.6142   0.5795
 XFI  H323  H  HCH3  0   0.292    7.7770   2.4592   1.7158
 XFI  H37   H  HNH1  0   0.395   -8.3804  -1.0681  -0.3654
 XFI  H38   H  HCH1  0   0.234   -9.2061   1.6122  -1.1826
 XFI  H391  H  HCH2  0   0.241   -9.9773  -0.3449  -2.4581
 XFI  H392  H  HCH2  0   0.219  -10.7064  -1.0317  -1.0127
 XFI  H431  H  HCH2  0   0.213  -10.3943   0.2232   1.2531
 XFI  H432  H  HCH2  0   0.235   -9.4582   1.7118   1.2704
 XFI  H401  H  HCH2  0   0.215  -11.5119   1.5855  -2.3642
 XFI  H402  H  HCH2  0   0.233  -12.4320   0.0947  -2.3612
 XFI  H411  H  HCH2  0   0.230  -13.3009   1.7157  -0.6650
 XFI  H412  H  HCH2  0   0.211  -12.7361   0.2340   0.0850
 XFI  H421  H  HCH2  0   0.214  -11.1832   2.8576  -0.0824
 XFI  H422  H  HCH2  0   0.232  -11.9075   2.1822   1.3629

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
 XFI  C1   C2    single    1.529  0.020  1.529
 XFI  C2   N3    single    1.448  0.020  1.448
 XFI  C2   C35   single    1.530  0.020  1.530
 XFI  N3   C4    single    1.446  0.020  1.446
 XFI  C4   C5    single    1.524  0.020  1.524
 XFI  C5   O6    single    1.411  0.020  1.411
 XFI  C5   C7    single    1.533  0.020  1.533
 XFI  C7   C8    single    1.541  0.020  1.541
 XFI  C7   N15   single    1.446  0.020  1.446
 XFI  C8   C9    single    1.502  0.020  1.502
 XFI  C9   C10   aromatic  1.393  0.020  1.393
 XFI  C9   C14   aromatic  1.392  0.020  1.392
 XFI  C10  C11   aromatic  1.389  0.020  1.389
 XFI  C11  C12   aromatic  1.388  0.020  1.388
 XFI  C12  C13   aromatic  1.389  0.020  1.389
 XFI  C13  C14   aromatic  1.387  0.020  1.387
 XFI  N15  C16   single    1.346  0.020  1.346
 XFI  C16  O17   double    1.221  0.020  1.221
 XFI  C16  C18   single    1.496  0.020  1.496
 XFI  C18  C19   aromatic  1.392  0.020  1.392
 XFI  C18  C23   aromatic  1.389  0.020  1.389
 XFI  C19  C20   aromatic  1.387  0.020  1.387
 XFI  C20  C21   aromatic  1.386  0.020  1.386
 XFI  C21  C22   aromatic  1.390  0.020  1.390
 XFI  C22  C23   aromatic  1.387  0.020  1.387
 XFI  C22  N24   single    1.422  0.020  1.422
 XFI  N24  C25   single    1.426  0.020  1.426
 XFI  N24  S31   single    1.662  0.020  1.662
 XFI  C25  C26   aromatic  1.390  0.020  1.390
 XFI  C25  C30   aromatic  1.391  0.020  1.391
 XFI  C26  C27   aromatic  1.388  0.020  1.388
 XFI  C27  C28   aromatic  1.389  0.020  1.389
 XFI  C28  C29   aromatic  1.389  0.020  1.389
 XFI  C29  C30   aromatic  1.387  0.020  1.387
 XFI  S31  C32   single    1.777  0.020  1.777
 XFI  S31  O33   double    1.452  0.020  1.452
 XFI  S31  O34   double    1.452  0.020  1.452
 XFI  C35  O36   double    1.224  0.020  1.224
 XFI  C35  N37   single    1.340  0.020  1.340
 XFI  N37  C38   single    1.452  0.020  1.452
 XFI  C38  C39   single    1.525  0.020  1.525
 XFI  C38  C43   single    1.529  0.020  1.529
 XFI  C39  C40   single    1.526  0.020  1.526
 XFI  C40  C41   single    1.525  0.020  1.525
 XFI  C41  C42   single    1.525  0.020  1.525
 XFI  C42  C43   single    1.526  0.020  1.526
 XFI  C1   H11C  single    0.970  0.020  1.090
 XFI  C1   H12C  single    0.970  0.020  1.090
 XFI  C1   H13C  single    0.970  0.020  1.090
 XFI  C2   H2    single    0.970  0.020  1.090
 XFI  N3   H3    single    0.890  0.020  1.040
 XFI  C4   H41C  single    0.970  0.020  1.090
 XFI  C4   H42C  single    0.970  0.020  1.090
 XFI  C5   H5    single    0.970  0.020  1.090
 XFI  O6   H6    single    0.850  0.020  0.980
 XFI  C7   H7    single    0.970  0.020  1.090
 XFI  C8   H81C  single    0.970  0.020  1.090
 XFI  C8   H82C  single    0.970  0.020  1.090
 XFI  N15  H15   single    0.860  0.020  1.020
 XFI  C10  H10   single    0.930  0.020  1.080
 XFI  C14  H14   single    0.930  0.020  1.080
 XFI  C11  H11   single    0.930  0.020  1.080
 XFI  C12  H12   single    0.930  0.020  1.080
 XFI  C13  H13   single    0.930  0.020  1.080
 XFI  C19  H19   single    0.930  0.020  1.080
 XFI  C23  H23   single    0.930  0.020  1.080
 XFI  C20  H20   single    0.930  0.020  1.080
 XFI  C21  H21   single    0.930  0.020  1.080
 XFI  C26  H26   single    0.930  0.020  1.080
 XFI  C30  H30   single    0.930  0.020  1.080
 XFI  C27  H27   single    0.930  0.020  1.080
 XFI  C28  H28   single    0.930  0.020  1.080
 XFI  C29  H29   single    0.930  0.020  1.080
 XFI  C32  H321  single    0.970  0.020  1.090
 XFI  C32  H322  single    0.970  0.020  1.090
 XFI  C32  H323  single    0.970  0.020  1.090
 XFI  N37  H37   single    0.860  0.020  1.020
 XFI  C38  H38   single    0.970  0.020  1.090
 XFI  C39  H391  single    0.970  0.020  1.090
 XFI  C39  H392  single    0.970  0.020  1.090
 XFI  C43  H431  single    0.970  0.020  1.090
 XFI  C43  H432  single    0.970  0.020  1.090
 XFI  C40  H401  single    0.970  0.020  1.090
 XFI  C40  H402  single    0.970  0.020  1.090
 XFI  C41  H411  single    0.970  0.020  1.090
 XFI  C41  H412  single    0.970  0.020  1.090
 XFI  C42  H421  single    0.970  0.020  1.090
 XFI  C42  H422  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
 XFI  H13C  C1   H12C  106.69  3.000
 XFI  H13C  C1   H11C  107.89  3.000
 XFI  H12C  C1   H11C  108.55  3.000
 XFI  H13C  C1   C2    110.36  3.000
 XFI  H12C  C1   C2    112.60  3.000
 XFI  H11C  C1   C2    110.56  3.000
 XFI  H2    C2   C35   106.53  3.000
 XFI  H2    C2   N3    111.98  3.000
 XFI  C35   C2   N3    109.21  3.000
 XFI  H2    C2   C1    108.24  3.000
 XFI  C35   C2   C1    110.82  3.000
 XFI  N3    C2   C1    110.03  3.000
 XFI  H3    N3   C4    109.33  3.000
 XFI  H3    N3   C2    109.45  3.000
 XFI  C4    N3   C2    114.08  3.000
 XFI  H42C  C4   H41C  105.81  3.000
 XFI  H42C  C4   C5    108.90  3.000
 XFI  H41C  C4   C5    109.55  3.000
 XFI  H42C  C4   N3    112.97  3.000
 XFI  H41C  C4   N3    109.08  3.000
 XFI  C5    C4   N3    110.40  3.000
 XFI  H5    C5   C7    106.33  3.000
 XFI  H5    C5   O6    105.49  3.000
 XFI  C7    C5   O6    111.61  3.000
 XFI  H5    C5   C4    108.02  3.000
 XFI  C7    C5   C4    112.11  3.000
 XFI  O6    C5   C4    112.78  3.000
 XFI  H6    O6   C5    109.14  3.000
 XFI  H7    C7   N15   107.68  3.000
 XFI  H7    C7   C8    108.66  3.000
 XFI  N15   C7   C8    109.93  3.000
 XFI  H7    C7   C5    107.60  3.000
 XFI  N15   C7   C5    109.06  3.000
 XFI  C8    C7   C5    113.72  3.000
 XFI  H82C  C8   H81C  107.06  3.000
 XFI  H82C  C8   C9    110.02  3.000
 XFI  H81C  C8   C9    109.85  3.000
 XFI  H82C  C8   C7    108.94  3.000
 XFI  H81C  C8   C7    109.61  3.000
 XFI  C9    C8   C7    111.26  3.000
 XFI  C14   C9   C10   118.53  3.000
 XFI  C14   C9   C8    120.44  3.000
 XFI  C10   C9   C8    120.90  3.000
 XFI  H10   C10  C11   119.52  3.000
 XFI  H10   C10  C9    119.62  3.000
 XFI  C11   C10  C9    120.86  3.000
 XFI  H11   C11  C12   120.05  3.000
 XFI  H11   C11  C10   119.92  3.000
 XFI  C12   C11  C10   120.03  3.000
 XFI  H12   C12  C13   120.34  3.000
 XFI  H12   C12  C11   120.03  3.000
 XFI  C13   C12  C11   119.63  3.000
 XFI  H13   C13  C14   119.84  3.000
 XFI  H13   C13  C12   120.09  3.000
 XFI  C14   C13  C12   120.07  3.000
 XFI  H14   C14  C13   119.74  3.000
 XFI  H14   C14  C9    119.39  3.000
 XFI  C13   C14  C9    120.87  3.000
 XFI  H15   N15  C16   118.01  3.000
 XFI  H15   N15  C7    115.59  3.000
 XFI  C16   N15  C7    123.68  3.000
 XFI  C18   C16  O17   121.04  3.000
 XFI  C18   C16  N15   114.85  3.000
 XFI  O17   C16  N15   124.10  3.000
 XFI  C23   C18  C19   119.71  3.000
 XFI  C23   C18  C16   117.31  3.000
 XFI  C19   C18  C16   122.98  3.000
 XFI  H19   C19  C20   119.33  3.000
 XFI  H19   C19  C18   120.81  3.000
 XFI  C20   C19  C18   119.85  3.000
 XFI  H20   C20  C21   119.65  3.000
 XFI  H20   C20  C19   119.91  3.000
 XFI  C21   C20  C19   120.43  3.000
 XFI  H21   C21  C22   120.92  3.000
 XFI  H21   C21  C20   119.40  3.000
 XFI  C22   C21  C20   119.68  3.000
 XFI  N24   C22  C23   117.96  3.000
 XFI  N24   C22  C21   121.96  3.000
 XFI  C23   C22  C21   120.03  3.000
 XFI  H23   C23  C22   119.70  3.000
 XFI  H23   C23  C18   120.03  3.000
 XFI  C22   C23  C18   120.23  3.000
 XFI  S31   N24  C25   119.86  3.000
 XFI  S31   N24  C22   120.89  3.000
 XFI  C25   N24  C22   118.85  3.000
 XFI  C30   C25  C26   120.26  3.000
 XFI  C30   C25  N24   119.15  3.000
 XFI  C26   C25  N24   120.56  3.000
 XFI  H26   C26  C27   120.31  3.000
 XFI  H26   C26  C25   120.09  3.000
 XFI  C27   C26  C25   119.60  3.000
 XFI  H27   C27  C28   120.05  3.000
 XFI  H27   C27  C26   119.63  3.000
 XFI  C28   C27  C26   120.32  3.000
 XFI  H28   C28  C29   120.04  3.000
 XFI  H28   C28  C27   120.04  3.000
 XFI  C29   C28  C27   119.92  3.000
 XFI  H29   C29  C30   119.73  3.000
 XFI  H29   C29  C28   120.24  3.000
 XFI  C30   C29  C28   120.03  3.000
 XFI  H30   C30  C29   120.25  3.000
 XFI  H30   C30  C25   119.88  3.000
 XFI  C29   C30  C25   119.87  3.000
 XFI  O34   S31  O33   119.75  3.000
 XFI  O34   S31  C32   109.24  3.000
 XFI  O33   S31  C32   107.35  3.000
 XFI  O34   S31  N24   106.32  3.000
 XFI  O33   S31  N24   107.85  3.000
 XFI  C32   S31  N24   105.47  3.000
 XFI  H323  C32  H322  109.87  3.000
 XFI  H323  C32  H321  110.29  3.000
 XFI  H322  C32  H321  109.76  3.000
 XFI  H323  C32  S31   109.75  3.000
 XFI  H322  C32  S31   107.80  3.000
 XFI  H321  C32  S31   109.32  3.000
 XFI  N37   C35  O36   122.93  3.000
 XFI  N37   C35  C2    115.09  3.000
 XFI  O36   C35  C2    121.97  3.000
 XFI  H37   N37  C38   117.32  3.000
 XFI  H37   N37  C35   118.74  3.000
 XFI  C38   N37  C35   123.76  3.000
 XFI  H38   C38  C43   108.43  3.000
 XFI  H38   C38  C39   108.26  3.000
 XFI  C43   C38  C39   110.96  3.000
 XFI  H38   C38  N37   107.40  3.000
 XFI  C43   C38  N37   111.81  3.000
 XFI  C39   C38  N37   109.83  3.000
 XFI  H392  C39  H391  106.89  3.000
 XFI  H392  C39  C40   109.27  3.000
 XFI  H391  C39  C40   110.45  3.000
 XFI  H392  C39  C38   109.28  3.000
 XFI  H391  C39  C38   109.78  3.000
 XFI  C40   C39  C38   111.07  3.000
 XFI  H402  C40  H401  106.43  3.000
 XFI  H402  C40  C41   110.39  3.000
 XFI  H401  C40  C41   109.46  3.000
 XFI  H402  C40  C39   109.64  3.000
 XFI  H401  C40  C39   109.26  3.000
 XFI  C41   C40  C39   111.52  3.000
 XFI  H412  C41  H411  106.60  3.000
 XFI  H412  C41  C42   109.19  3.000
 XFI  H411  C41  C42   110.42  3.000
 XFI  H412  C41  C40   109.20  3.000
 XFI  H411  C41  C40   110.21  3.000
 XFI  C42   C41  C40   111.10  3.000
 XFI  H422  C42  H421  106.42  3.000
 XFI  H422  C42  C43   109.93  3.000
 XFI  H421  C42  C43   109.29  3.000
 XFI  H422  C42  C41   110.50  3.000
 XFI  H421  C42  C41   109.44  3.000
 XFI  C43   C42  C41   111.14  3.000
 XFI  H432  C43  H431  106.96  3.000
 XFI  H432  C43  C42   110.48  3.000
 XFI  H431  C43  C42   109.63  3.000
 XFI  H432  C43  C38   109.69  3.000
 XFI  H431  C43  C38   108.94  3.000
 XFI  C42   C43  C38   111.04  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
 XFI  CONST_01  C12   C11  C10  C9      0.00   0.0  0
 XFI  CONST_02  C12   C13  C14  C9      0.00   0.0  0
 XFI  CONST_03  C13   C14  C9   C10     0.00   0.0  0
 XFI  CONST_04  C13   C12  C11  C10     0.00   0.0  0
 XFI  CONST_05  C14   C9   C10  C11     0.00   0.0  0
 XFI  CONST_06  C14   C13  C12  C11     0.00   0.0  0
 XFI  CONST_07  C21   C20  C19  C18     0.00   0.0  0
 XFI  CONST_08  C21   C22  C23  C18     0.00   0.0  0
 XFI  CONST_09  C22   C23  C18  C19     0.00   0.0  0
 XFI  CONST_10  C22   C21  C20  C19     0.00   0.0  0
 XFI  CONST_11  C23   C18  C19  C20     0.00   0.0  0
 XFI  CONST_12  C23   C22  C21  C20     0.00   0.0  0
 XFI  CONST_13  C28   C27  C26  C25     0.00   0.0  0
 XFI  CONST_14  C28   C29  C30  C25     0.00   0.0  0
 XFI  CONST_15  C29   C30  C25  C26     0.00   0.0  0
 XFI  CONST_16  C29   C28  C27  C26     0.00   0.0  0
 XFI  CONST_17  C30   C25  C26  C27     0.00   0.0  0
 XFI  CONST_18  C30   C29  C28  C27     0.00   0.0  0
 XFI  CONST_19  C11   C10  C9   C8    180.00   0.0  0
 XFI  CONST_20  C13   C14  C9   C8    180.00   0.0  0
 XFI  CONST_21  C20   C19  C18  C16   180.00   0.0  0
 XFI  CONST_22  C22   C23  C18  C16   180.00   0.0  0
 XFI  CONST_23  N24   C22  C23  C18   180.00   0.0  0
 XFI  CONST_24  N24   C22  C21  C20   180.00   0.0  0
 XFI  CONST_25  C27   C26  C25  N24   180.00   0.0  0
 XFI  CONST_26  C29   C30  C25  N24   180.00   0.0  0
 XFI  CONST_27  H11   C11  C10  C9    180.00   0.0  0
 XFI  CONST_28  H13   C13  C14  C9    180.00   0.0  0
 XFI  CONST_29  H14   C14  C9   C10   180.00   0.0  0
 XFI  CONST_30  H12   C12  C11  C10   180.00   0.0  0
 XFI  CONST_31  H10   C10  C11  C12   180.00   0.0  0
 XFI  CONST_32  H20   C20  C19  C18   180.00   0.0  0
 XFI  CONST_33  H23   C23  C18  C19   180.00   0.0  0
 XFI  CONST_34  H21   C21  C20  C19   180.00   0.0  0
 XFI  CONST_35  H19   C19  C20  C21   180.00   0.0  0
 XFI  CONST_36  H27   C27  C26  C25   180.00   0.0  0
 XFI  CONST_37  H29   C29  C30  C25   180.00   0.0  0
 XFI  CONST_38  H30   C30  C25  C26   180.00   0.0  0
 XFI  CONST_39  H28   C28  C27  C26   180.00   0.0  0
 XFI  CONST_40  H26   C26  C27  C28   180.00   0.0  0
 XFI  CONST_41  C38   N37  C35  C2    180.00   0.0  0
 XFI  CONST_42  C18   C16  N15  C7    180.00   0.0  0
 XFI  CONST_43  C38   N37  C35  O36     0.00   0.0  0
 XFI  CONST_44  H15   N15  C16  C18     0.00   0.0  0
 XFI  CONST_45  O17   C16  N15  C7      0.00   0.0  0
 XFI  CONST_46  H37   N37  C35  C2      0.00   0.0  0
 XFI  Var_01    C41   C40  C39  C38   -55.38  30.0  1
 XFI  Var_02    C41   C42  C43  C38    56.06  30.0  1
 XFI  Var_03    C42   C41  C40  C39    55.23  30.0  1
 XFI  Var_04    C43   C42  C41  C40   -55.50  30.0  1
 XFI  Var_05    C25   N24  C22  C21   112.13  30.0  2
 XFI  Var_06    C26   C25  N24  C22   112.39  30.0  2
 XFI  Var_07    C10   C9   C8   C7     90.49  30.0  2
 XFI  Var_08    C19   C18  C16  N15   -37.32  30.0  2
 XFI  Var_09    C32   S31  N24  C22    98.08  30.0  3
 XFI  Var_10    C5    C4   N3   C2   -171.56  30.0  3
 XFI  Var_11    H321  C32  S31  N24    56.98  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
 XFI  chir_01  C2   C1   N3   C35  positiv
 XFI  chir_02  C5   O6   C4   C7   positiv
 XFI  chir_03  C7   N15  C8   C5   negativ
 XFI  chir_04  C38  N37  C39  C43  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
 XFI  plan-1  C8   0.020
 XFI  plan-1  C9   0.020
 XFI  plan-1  C10  0.020
 XFI  plan-1  C11  0.020
 XFI  plan-1  C12  0.020
 XFI  plan-1  C13  0.020
 XFI  plan-1  C14  0.020
 XFI  plan-1  H10  0.020
 XFI  plan-1  H14  0.020
 XFI  plan-1  H11  0.020
 XFI  plan-1  H12  0.020
 XFI  plan-1  H13  0.020
 XFI  plan-2  C16  0.020
 XFI  plan-2  C18  0.020
 XFI  plan-2  C19  0.020
 XFI  plan-2  C20  0.020
 XFI  plan-2  C21  0.020
 XFI  plan-2  C22  0.020
 XFI  plan-2  C23  0.020
 XFI  plan-2  N24  0.020
 XFI  plan-2  H19  0.020
 XFI  plan-2  H23  0.020
 XFI  plan-2  H20  0.020
 XFI  plan-2  H21  0.020
 XFI  plan-3  N24  0.020
 XFI  plan-3  C25  0.020
 XFI  plan-3  C26  0.020
 XFI  plan-3  C27  0.020
 XFI  plan-3  C28  0.020
 XFI  plan-3  C29  0.020
 XFI  plan-3  C30  0.020
 XFI  plan-3  H26  0.020
 XFI  plan-3  H30  0.020
 XFI  plan-3  H27  0.020
 XFI  plan-3  H28  0.020
 XFI  plan-3  H29  0.020
 XFI  plan-4  C7   0.020
 XFI  plan-4  N15  0.020
 XFI  plan-4  C16  0.020
 XFI  plan-4  O17  0.020
 XFI  plan-4  C18  0.020
 XFI  plan-4  H15  0.020
 XFI  plan-5  C2   0.020
 XFI  plan-5  C35  0.020
 XFI  plan-5  O36  0.020
 XFI  plan-5  N37  0.020
 XFI  plan-5  C38  0.020
 XFI  plan-5  H37  0.020

