# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 01:05:25 2020
#   Inital geometry file: a 172 line input string
#   Ligand name: 6-chloro-N-[(3S)-2-oxo-1-{2-oxo-2-[(1R,5S)-8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]ethyl}piperidin-3-yl]naphthalene-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc2cc(ccc2c1)[S](=O)(=O)N[C@H]3CCCN(CC(=O)N4C[C@@H]5C[C@H](C4)C6=CC=CC(=O)N6C5)C3=O
#
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
 FI1  FI1  6-chloro-N-[(3S)-2-oxo-1-{2-oxo-2-[(1R,5S)-8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]ethyl}piperidin-3-yl]naphthalene-2-sulfonamide  ligand  68  39  .  2022-07-25  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_FI1
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
 FI1  C1    C   CR16  0  -0.308   3.8464   1.2042   1.3150
 FI1  C2    C   CR16  0  -0.293   1.8300   1.9253  -1.7375
 FI1  C3    C   CR16  0  -0.228   4.2344  -0.0824   1.0847
 FI1  C4    C   CR16  0  -0.215   1.3932   3.1933  -1.4820
 FI1  C5    C   CR16  0  -0.294   3.0726  -0.0842  -1.0431
 FI1  C6    C   CR16  0  -0.274   2.5663   3.2024   0.6410
 FI1  C7    C   CR66  0   0.159   2.6469   1.2404  -0.8112
 FI1  C8    C   CR66  0   0.124   3.0255   1.8908   0.3887
 FI1  C9    C   CR6   0  -0.177   3.8282  -0.7253  -0.1024
 FI1  C10   C   CR6   0  -0.038   1.7627   3.8187  -0.2758
 FI1  C11   C   CR16  0  -0.116  -5.3594  -1.7861   1.0196
 FI1  C12   C   CR16  0  -0.455  -5.2800  -1.9594  -0.3255
 FI1  C13   C   CR16  0  -0.418  -4.9786  -0.5621   1.5995
 FI1  C14   C   CR66  0   0.433  -4.5117   0.4432   0.8033
 FI1  C15   C   CR6   0   0.551  -4.8365  -0.9038  -1.1872
 FI1  C16   C   C     0   0.589   0.8160  -2.1368   0.7517
 FI1  C17   C   C     0   0.571  -1.2364   0.0586   0.1250
 FI1  C18   C   CH2   0  -0.489  -0.4618  -4.2177  -0.8056
 FI1  C19   C   CH2   0  -0.437   0.8796  -4.4905  -0.1459
 FI1  C20   C   C     0  -0.451  -4.1449   2.8955   0.4838
 FI1  C21   C   CH2   0  -0.266  -1.3018  -3.2394  -0.0012
 FI1  C22   C   CH2   0  -0.313  -2.4802   1.4993   1.7204
 FI1  C23   C   C     0  -0.291  -4.0371   1.3608  -1.4643
 FI1  C24   C   CH2   0  -0.315  -1.9074   2.3204  -0.4799
 FI1  C25   C   CR16  0  -0.354  -3.9749   1.7057   1.4159
 FI1  C26   C   CH1   0  -0.213   1.6084  -3.1591  -0.0565
 FI1  C27   C   CR16  0  -0.287  -3.3852   2.5585  -0.7891
 FI1  N29   N   N     0  -0.562  -4.4373   0.2768  -0.5485
 FI1  N30   N   NT    0  -0.459  -0.5259  -2.1987   0.6617
 FI1  N31   N   NT    0  -0.459  -1.7518   1.2537   0.4940
 FI1  N32   N   NC1   0  -0.712   2.9670  -3.2862   0.4363
 FI1  O34   O   O     0  -0.469   1.3868  -1.2940   1.4237
 FI1  O35   O   O     0  -0.470  -0.7695  -0.1481  -0.9804
 FI1  O36   O   OS    0  -0.655   4.1030  -2.7598  -1.7193
 FI1  O37   O   OS    0  -0.657   5.3874  -2.7587   0.4485
 FI1  S38   S   S     0   1.363   4.1819  -2.4468  -0.3012
 FI1  CL39  CL  CL    0  -0.119   1.1565   5.4092   0.0418
 FI1  H1    H   HCR6  0   0.267   4.1561   1.7074   2.2222
 FI1  H2    H   HCR6  0   0.266   1.5405   1.4321  -2.6560
 FI1  H3    H   HCR6  0   0.279   4.8439  -0.6030   1.8106
 FI1  H4    H   HCR6  0   0.285   0.7605   3.7118  -2.1889
 FI1  H5    H   HCR6  0   0.281   2.7745  -0.5757  -1.9603
 FI1  H6    H   HCR6  0   0.281   2.8458   3.6996   1.5610
 FI1  H11   H   HCR6  0   0.273  -5.7148  -2.5914   1.6497
 FI1  H12   H   HCR6  0   0.266  -5.5698  -2.8895  -0.7946
 FI1  H13   H   HCR6  0   0.271  -5.0234  -0.4116   2.6687
 FI1  H18   H   HCH2  0   0.243  -0.2861  -3.8201  -1.8082
 FI1  H18A  H   HCH2  0   0.265  -1.0312  -5.1387  -0.9304
 FI1  H19   H   HCH2  0   0.244   0.7532  -4.9282   0.8484
 FI1  H19A  H   HCH2  0   0.263   1.4673  -5.1890  -0.7417
 FI1  H20   H   H     0   0.262  -5.2013   3.0797   0.2747
 FI1  H20A  H   H     0   0.261  -3.7460   3.7978   0.9528
 FI1  H21   H   HCH2  0   0.247  -2.0347  -2.7645  -0.6566
 FI1  H21A  H   HCH2  0   0.246  -1.8667  -3.7766   0.7667
 FI1  H22   H   HCH2  0   0.273  -2.0881   2.4041   2.1950
 FI1  H22A  H   HCH2  0   0.286  -2.3450   0.6884   2.4312
 FI1  H23   H   H     0   0.275  -4.9362   1.6893  -1.9900
 FI1  H23A  H   H     0   0.268  -3.3687   0.9367  -2.2116
 FI1  H24   H   HCH2  0   0.277  -1.3609   2.0629  -1.3823
 FI1  H24A  H   HCH2  0   0.248  -1.4637   3.2364  -0.0765
 FI1  H25   H   HCR6  0   0.290  -4.4914   1.8734   2.3627
 FI1  H26   H   HCH1  0   0.289   1.6550  -2.7621  -1.0766
 FI1  H27   H   HCR6  0   0.277  -3.4438   3.3860  -1.4997
 FI1  HN32  H   HNC1  0   0.410   3.0569  -3.2748   1.4469
 FI1  C28   C   CH2   0  -0.458  -1.2643  -1.0720   1.1631
 FI1  O33   O   O     0  -0.522  -4.7948  -0.9809  -2.4137
 FI1  H28   H   HCH2  0   0.295  -0.8596  -0.7445   2.1201
 FI1  H28A  H   HCH2  0   0.294  -2.2959  -1.3809   1.3503

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
 FI1  C1   C3    aromatic  1.363  0.020  1.363
 FI1  C1   C8    aromatic  1.415  0.020  1.415
 FI1  C2   C4    aromatic  1.365  0.020  1.365
 FI1  C2   C7    aromatic  1.412  0.020  1.412
 FI1  C3   C9    aromatic  1.410  0.020  1.410
 FI1  C4   C10   aromatic  1.408  0.020  1.408
 FI1  C5   C7    aromatic  1.410  0.020  1.410
 FI1  C5   C9    aromatic  1.366  0.020  1.366
 FI1  C6   C8    aromatic  1.412  0.020  1.412
 FI1  C6   C10   aromatic  1.366  0.020  1.366
 FI1  C7   C8    aromatic  1.416  0.020  1.416
 FI1  C9   S38   single    1.769  0.020  1.769
 FI1  C10  CL39  single    1.732  0.020  1.732
 FI1  C11  C12   double    1.358  0.020  1.358
 FI1  C11  C13   single    1.407  0.020  1.407
 FI1  C12  C15   single    1.433  0.020  1.433
 FI1  C13  C14   double    1.365  0.020  1.365
 FI1  C14  C25   single    1.502  0.020  1.502
 FI1  C14  N29   single    1.364  0.020  1.364
 FI1  C15  N29   single    1.400  0.020  1.400
 FI1  C15  O33   double    1.230  0.020  1.230
 FI1  C16  C26   single    1.525  0.020  1.525
 FI1  C16  N30   single    1.346  0.020  1.346
 FI1  C16  O34   double    1.220  0.020  1.220
 FI1  C17  C28   single    1.535  0.020  1.535
 FI1  C17  N31   single    1.353  0.020  1.353
 FI1  C17  O35   double    1.218  0.020  1.218
 FI1  C18  C19   single    1.520  0.020  1.520
 FI1  C18  C21   single    1.520  0.020  1.520
 FI1  C19  C26   single    1.520  0.020  1.520
 FI1  C20  C25   single    1.521  0.020  1.521
 FI1  C20  C27   single    1.520  0.020  1.520
 FI1  C21  N30   single    1.458  0.020  1.458
 FI1  C22  C25   single    1.539  0.020  1.539
 FI1  C22  N31   single    1.447  0.020  1.447
 FI1  C23  C27   single    1.522  0.020  1.522
 FI1  C23  N29   single    1.474  0.020  1.474
 FI1  C24  C27   single    1.529  0.020  1.529
 FI1  C24  N31   single    1.453  0.020  1.453
 FI1  C26  N32   single    1.451  0.020  1.451
 FI1  C28  N30   single    1.437  0.020  1.437
 FI1  N32  S38   single    1.651  0.020  1.651
 FI1  O36  S38   double    1.454  0.020  1.454
 FI1  O37  S38   double    1.454  0.020  1.454
 FI1  C1   H1    single    0.930  0.020  1.080
 FI1  C2   H2    single    0.930  0.020  1.080
 FI1  C3   H3    single    0.930  0.020  1.080
 FI1  C4   H4    single    0.930  0.020  1.080
 FI1  C5   H5    single    0.930  0.020  1.080
 FI1  C6   H6    single    0.930  0.020  1.080
 FI1  C11  H11   single    0.930  0.020  1.080
 FI1  C12  H12   single    0.930  0.020  1.080
 FI1  C13  H13   single    0.930  0.020  1.080
 FI1  C18  H18   single    0.970  0.020  1.090
 FI1  C18  H18A  single    0.970  0.020  1.090
 FI1  C19  H19   single    0.970  0.020  1.090
 FI1  C19  H19A  single    0.970  0.020  1.090
 FI1  C20  H20   single    0.970  0.020  1.090
 FI1  C20  H20A  single    0.970  0.020  1.090
 FI1  C21  H21   single    0.970  0.020  1.090
 FI1  C21  H21A  single    0.970  0.020  1.090
 FI1  C22  H22   single    0.970  0.020  1.090
 FI1  C22  H22A  single    0.970  0.020  1.090
 FI1  C23  H23   single    0.970  0.020  1.090
 FI1  C23  H23A  single    0.970  0.020  1.090
 FI1  C24  H24   single    0.970  0.020  1.090
 FI1  C24  H24A  single    0.970  0.020  1.090
 FI1  C25  H25   single    0.970  0.020  1.090
 FI1  C26  H26   single    0.970  0.020  1.090
 FI1  C27  H27   single    0.970  0.020  1.090
 FI1  C28  H28   single    0.970  0.020  1.090
 FI1  C28  H28A  single    0.970  0.020  1.090
 FI1  N32  HN32  single    0.890  0.020  1.040

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
 FI1  H1    C1   C8   119.26  3.000
 FI1  H1    C1   C3   119.91  3.000
 FI1  C8    C1   C3   120.82  3.000
 FI1  H2    C2   C7   119.37  3.000
 FI1  H2    C2   C4   119.78  3.000
 FI1  C7    C2   C4   120.85  3.000
 FI1  H3    C3   C9   120.54  3.000
 FI1  H3    C3   C1   120.09  3.000
 FI1  C9    C3   C1   119.37  3.000
 FI1  H4    C4   C10  120.04  3.000
 FI1  H4    C4   C2   120.69  3.000
 FI1  C10   C4   C2   119.27  3.000
 FI1  H5    C5   C9   121.51  3.000
 FI1  H5    C5   C7   118.86  3.000
 FI1  C9    C5   C7   119.63  3.000
 FI1  H6    C6   C10  121.00  3.000
 FI1  H6    C6   C8   119.63  3.000
 FI1  C10   C6   C8   119.37  3.000
 FI1  C8    C7   C5   119.33  3.000
 FI1  C8    C7   C2   119.18  3.000
 FI1  C5    C7   C2   121.48  3.000
 FI1  C7    C8   C6   119.39  3.000
 FI1  C7    C8   C1   119.12  3.000
 FI1  C6    C8   C1   121.48  3.000
 FI1  S38   C9   C5   119.33  3.000
 FI1  S38   C9   C3   118.74  3.000
 FI1  C5    C9   C3   121.68  3.000
 FI1  CL39  C10  C6   119.82  3.000
 FI1  CL39  C10  C4   118.24  3.000
 FI1  C6    C10  C4   121.93  3.000
 FI1  H11   C11  C13  119.74  3.000
 FI1  H11   C11  C12  120.04  3.000
 FI1  C13   C11  C12  120.22  3.000
 FI1  H12   C12  C15  117.11  3.000
 FI1  H12   C12  C11  121.57  3.000
 FI1  C15   C12  C11  121.30  3.000
 FI1  H13   C13  C14  119.26  3.000
 FI1  H13   C13  C11  121.18  3.000
 FI1  C14   C13  C11  119.53  3.000
 FI1  N29   C14  C25  119.15  3.000
 FI1  N29   C14  C13  120.46  3.000
 FI1  C25   C14  C13  120.22  3.000
 FI1  O33   C15  N29  119.87  3.000
 FI1  O33   C15  C12  124.35  3.000
 FI1  N29   C15  C12  115.78  3.000
 FI1  O34   C16  N30  122.35  3.000
 FI1  O34   C16  C26  120.79  3.000
 FI1  N30   C16  C26  116.85  3.000
 FI1  O35   C17  N31  122.93  3.000
 FI1  O35   C17  C28  119.73  3.000
 FI1  N31   C17  C28  117.34  3.000
 FI1  H18A  C18  H18  106.64  3.000
 FI1  H18A  C18  C21  108.41  3.000
 FI1  H18   C18  C21  109.89  3.000
 FI1  H18A  C18  C19  111.05  3.000
 FI1  H18   C18  C19  108.77  3.000
 FI1  C21   C18  C19  111.94  3.000
 FI1  H19A  C19  H19  107.62  3.000
 FI1  H19A  C19  C26  109.56  3.000
 FI1  H19   C19  C26  110.64  3.000
 FI1  H19A  C19  C18  110.71  3.000
 FI1  H19   C19  C18  111.38  3.000
 FI1  C26   C19  C18  106.94  3.000
 FI1  H20A  C20  H20  107.21  3.000
 FI1  H20A  C20  C27  111.11  3.000
 FI1  H20   C20  C27  111.12  3.000
 FI1  H20A  C20  C25  110.01  3.000
 FI1  H20   C20  C25  110.93  3.000
 FI1  C27   C20  C25  106.49  3.000
 FI1  H21A  C21  H21  106.75  3.000
 FI1  H21A  C21  N30  107.83  3.000
 FI1  H21   C21  N30  108.65  3.000
 FI1  H21A  C21  C18  109.92  3.000
 FI1  H21   C21  C18  109.47  3.000
 FI1  N30   C21  C18  113.96  3.000
 FI1  H22A  C22  H22  106.78  3.000
 FI1  H22A  C22  N31  111.40  3.000
 FI1  H22   C22  N31  109.12  3.000
 FI1  H22A  C22  C25  110.50  3.000
 FI1  H22   C22  C25  108.84  3.000
 FI1  N31   C22  C25  110.11  3.000
 FI1  H23A  C23  H23  106.99  3.000
 FI1  H23A  C23  N29  107.86  3.000
 FI1  H23   C23  N29  107.26  3.000
 FI1  H23A  C23  C27  110.38  3.000
 FI1  H23   C23  C27  109.24  3.000
 FI1  N29   C23  C27  114.79  3.000
 FI1  H24A  C24  H24  107.50  3.000
 FI1  H24A  C24  N31  108.90  3.000
 FI1  H24   C24  N31  109.21  3.000
 FI1  H24A  C24  C27  109.63  3.000
 FI1  H24   C24  C27  110.81  3.000
 FI1  N31   C24  C27  110.70  3.000
 FI1  H25   C25  C22  107.97  3.000
 FI1  H25   C25  C20  111.01  3.000
 FI1  C22   C25  C20  109.55  3.000
 FI1  H25   C25  C14  108.28  3.000
 FI1  C22   C25  C14  108.36  3.000
 FI1  C20   C25  C14  111.56  3.000
 FI1  H26   C26  N32  107.94  3.000
 FI1  H26   C26  C19  106.44  3.000
 FI1  N32   C26  C19  113.09  3.000
 FI1  H26   C26  C16  105.82  3.000
 FI1  N32   C26  C16  111.43  3.000
 FI1  C19   C26  C16  111.66  3.000
 FI1  H27   C27  C24  107.54  3.000
 FI1  H27   C27  C23  106.54  3.000
 FI1  C24   C27  C23  112.42  3.000
 FI1  H27   C27  C20  110.48  3.000
 FI1  C24   C27  C20  110.38  3.000
 FI1  C23   C27  C20  109.39  3.000
 FI1  C23   N29  C15  114.45  3.000
 FI1  C23   N29  C14  122.73  3.000
 FI1  C15   N29  C14  122.64  3.000
 FI1  C28   N30  C21  116.41  3.000
 FI1  C28   N30  C16  116.92  3.000
 FI1  C21   N30  C16  126.43  3.000
 FI1  C24   N31  C22  112.92  3.000
 FI1  C24   N31  C17  120.44  3.000
 FI1  C22   N31  C17  124.94  3.000
 FI1  HN32  N32  S38  111.97  3.000
 FI1  HN32  N32  C26  114.85  3.000
 FI1  S38   N32  C26  119.53  3.000
 FI1  O37   S38  O36  120.11  3.000
 FI1  O37   S38  N32  105.71  3.000
 FI1  O36   S38  N32  106.64  3.000
 FI1  O37   S38  C9   108.47  3.000
 FI1  O36   S38  C9   107.95  3.000
 FI1  N32   S38  C9   107.31  3.000
 FI1  H28A  C28  H28  106.57  3.000
 FI1  H28A  C28  N30  108.85  3.000
 FI1  H28   C28  N30  110.56  3.000
 FI1  H28A  C28  C17  109.94  3.000
 FI1  H28   C28  C17  111.46  3.000
 FI1  N30   C28  C17  109.39  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
 FI1  CONST_01  C5    C9   C3   C1      0.00   0.0  0
 FI1  CONST_02  C10   C6   C8   C1    180.00   0.0  0
 FI1  CONST_03  C2    C7   C8   C1    180.00   0.0  0
 FI1  CONST_04  C5    C7   C8   C1      0.00   0.0  0
 FI1  CONST_05  C6    C10  C4   C2      0.00   0.0  0
 FI1  CONST_06  C9    C5   C7   C2    180.00   0.0  0
 FI1  CONST_07  C6    C8   C7   C2      0.00   0.0  0
 FI1  CONST_08  C6    C8   C1   C3    180.00   0.0  0
 FI1  CONST_09  C7    C8   C1   C3      0.00   0.0  0
 FI1  CONST_10  C7    C5   C9   C3      0.00   0.0  0
 FI1  CONST_11  C5    C7   C2   C4    180.00   0.0  0
 FI1  CONST_12  C8    C7   C2   C4      0.00   0.0  0
 FI1  CONST_13  C8    C6   C10  C4      0.00   0.0  0
 FI1  CONST_14  C6    C8   C7   C5    180.00   0.0  0
 FI1  CONST_15  C10   C4   C2   C7      0.00   0.0  0
 FI1  CONST_16  C10   C6   C8   C7      0.00   0.0  0
 FI1  CONST_17  C9    C3   C1   C8      0.00   0.0  0
 FI1  CONST_18  C9    C5   C7   C8      0.00   0.0  0
 FI1  CONST_19  C14   N29  C15  C12     0.00   0.0  0
 FI1  CONST_20  C23   N29  C15  C12   180.00   0.0  0
 FI1  CONST_21  C26   C16  N30  C21     0.00   0.0  0
 FI1  CONST_22  S38   C9   C3   C1    180.00   0.0  0
 FI1  CONST_23  CL39  C10  C4   C2    180.00   0.0  0
 FI1  CONST_24  S38   C9   C5   C7    180.00   0.0  0
 FI1  CONST_25  CL39  C10  C6   C8    180.00   0.0  0
 FI1  CONST_26  O33   C15  N29  C14   180.00   0.0  0
 FI1  CONST_27  O34   C16  N30  C21   180.00   0.0  0
 FI1  CONST_28  O33   C15  N29  C23     0.00   0.0  0
 FI1  CONST_29  C28   N30  C16  C26   180.00   0.0  0
 FI1  CONST_30  H6    C6   C8   C1      0.00   0.0  0
 FI1  CONST_31  H5    C5   C7   C2      0.00   0.0  0
 FI1  CONST_32  H2    C2   C7   C5      0.00   0.0  0
 FI1  CONST_33  H3    C3   C9   C5    180.00   0.0  0
 FI1  CONST_34  H1    C1   C8   C6      0.00   0.0  0
 FI1  CONST_35  H4    C4   C10  C6    180.00   0.0  0
 FI1  CONST_36  C28   C17  N31  C22     0.00   0.0  0
 FI1  CONST_37  O35   C17  N31  C22   180.00   0.0  0
 FI1  CONST_38  C28   C17  N31  C24   180.00   0.0  0
 FI1  CONST_39  O35   C17  N31  C24     0.00   0.0  0
 FI1  CONST_40  O34   C16  N30  C28     0.00   0.0  0
 FI1  Var_01    C27   C23  N29  C14    14.56  30.0  1
 FI1  Var_02    C18   C21  N30  C16    -8.57  30.0  1
 FI1  Var_03    N30   C21  C18  C19    35.40  30.0  1
 FI1  Var_04    C26   C19  C18  C21   -60.36  30.0  1
 FI1  Var_05    C27   C24  N31  C22   -56.20  30.0  3
 FI1  Var_06    C25   C22  N31  C24    57.16  30.0  3
 FI1  Var_07    N32   S38  C9   C3     84.83  30.0  2
 FI1  Var_08    C26   N32  S38  C9     62.69  30.0  1
 FI1  Var_09    C17   C28  N30  C16    79.23  30.0  1
 FI1  Var_10    N31   C17  C28  N30  -172.55  30.0  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
 FI1  chir_01  C25  C14  C20  C22  positiv
 FI1  chir_02  C26  C16  C19  N32  positiv
 FI1  chir_03  C27  C20  C23  C24  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
 FI1  plan-1  C1    0.020
 FI1  plan-1  C2    0.020
 FI1  plan-1  C3    0.020
 FI1  plan-1  C4    0.020
 FI1  plan-1  C5    0.020
 FI1  plan-1  C6    0.020
 FI1  plan-1  C7    0.020
 FI1  plan-1  C8    0.020
 FI1  plan-1  C9    0.020
 FI1  plan-1  C10   0.020
 FI1  plan-1  S38   0.020
 FI1  plan-1  CL39  0.020
 FI1  plan-1  H1    0.020
 FI1  plan-1  H2    0.020
 FI1  plan-1  H3    0.020
 FI1  plan-1  H4    0.020
 FI1  plan-1  H5    0.020
 FI1  plan-1  H6    0.020
 FI1  plan-2  C17   0.020
 FI1  plan-2  C22   0.020
 FI1  plan-2  C24   0.020
 FI1  plan-2  N31   0.020
 FI1  plan-2  O35   0.020
 FI1  plan-2  C28   0.020
 FI1  plan-3  C11   0.020
 FI1  plan-3  C12   0.020
 FI1  plan-3  C13   0.020
 FI1  plan-3  C14   0.020
 FI1  plan-3  C15   0.020
 FI1  plan-3  C23   0.020
 FI1  plan-3  C25   0.020
 FI1  plan-3  N29   0.020
 FI1  plan-3  H11   0.020
 FI1  plan-3  H12   0.020
 FI1  plan-3  H13   0.020
 FI1  plan-3  O33   0.020
 FI1  plan-4  C16   0.020
 FI1  plan-4  C21   0.020
 FI1  plan-4  C26   0.020
 FI1  plan-4  N30   0.020
 FI1  plan-4  O34   0.020
 FI1  plan-4  C28   0.020

