# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 22:16:45 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: 1-{butyl[(4-chlorophenyl)carbamoyl]amino}-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]cyclopropanecarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCN(C(=O)Nc1ccc(Cl)cc1)C2(CC2)C(=O)Nc3ccc(cc3F)c4ccccc4[S](C)(=O)=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
 FXI  FXI  1-{butyl[(4-chlorophenyl)carbamoyl]amino}-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]cyclopropanecarboxamide  ligand  67  38  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_FXI
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
 FXI  N1    N   NH1   0  -0.760  -0.1635   1.5186  -0.9350
 FXI  C1    C   C     0   0.586  -0.7245   2.3747  -1.8261
 FXI  O1    O   O     0  -0.462  -0.1207   2.8782  -2.7553
 FXI  C2    C   CR6   0   0.389  -4.4303  -1.3311  -0.0711
 FXI  C3    C   CR16  0  -0.357  -4.6697  -2.0044   1.1292
 FXI  C4    C   CR16  0  -0.201  -5.1931  -3.2843   1.1418
 FXI  C5    C   CR6   0  -0.059  -5.4796  -3.9123  -0.0597
 FXI  C6    C   CR16  0  -0.203  -5.2532  -3.2611  -1.2596
 FXI  C7    C   CR16  0  -0.308  -4.7358  -1.9738  -1.2715
 FXI  C8    C   CH2   0  -0.428  -4.4207   3.0115   1.0718
 FXI  C9    C   CH2   0  -0.439  -2.9567   3.1918  -2.7448
 FXI  C10   C   CT    0   0.015  -2.1702   2.6968  -1.5624
 FXI  N2    N   NT    0  -0.561  -2.8343   1.9287  -0.5552
 FXI  C11   C   CH2   0  -0.385  -3.0154   2.4954   0.7797
 FXI  C12   C   C     0   0.733  -3.2838   0.6859  -0.9400
 FXI  O2    O   O     0  -0.495  -3.0829   0.2571  -2.0632
 FXI  N3    N   NH1   0  -0.801  -3.9373  -0.0276   0.0272
 FXI  CL1   CL  CL    0  -0.136  -6.1280  -5.5209  -0.0580
 FXI  C13   C   CH3   0  -0.662  -5.9176   4.0924   2.8060
 FXI  C26   C   CH2   0  -0.425  -4.5232   3.5762   2.4832
 FXI  C14   C   CR16  0  -0.295   2.2029   1.4938  -1.6782
 FXI  C15   C   CR6   0   0.223   1.1398   1.0325  -0.9038
 FXI  C16   C   CR6   0   0.476   1.4138  -0.0031  -0.0098
 FXI  C17   C   CR16  0  -0.389   2.6597  -0.5581   0.1505
 FXI  C18   C   CR6   0  -0.046   3.7156  -0.0809  -0.6207
 FXI  C19   C   CR16  0  -0.272   3.4636   0.9327  -1.5387
 FXI  F1    F   F     0  -0.316   0.3927  -0.4726   0.7314
 FXI  C20   C   CR16  0  -0.282   5.5283  -1.4084  -1.6237
 FXI  C21   C   CR6   0   0.165   5.0751  -0.6674  -0.5348
 FXI  C22   C   CR6   0  -0.263   5.9537  -0.4928   0.5413
 FXI  C25   C   CR16  0  -0.227   7.2275  -1.0480   0.5281
 FXI  C23   C   CR16  0  -0.251   7.6452  -1.7968  -0.5605
 FXI  C24   C   CR16  0  -0.221   6.7945  -1.9737  -1.6395
 FXI  S1    S   S     0   1.200   5.5107   0.4262   2.0105
 FXI  C27   C   CH2   0  -0.479  -2.5220   4.1605  -1.7121
 FXI  O4    O   OS    0  -0.659   4.3311  -0.1836   2.6184
 FXI  O3    O   OS    0  -0.667   6.7136   0.5393   2.8343
 FXI  C29   C   CH3   0  -0.790   5.0988   2.0636   1.4547
 FXI  HN1   H   HNH1  0   0.415  -0.7722   1.1669  -0.2136
 FXI  H3    H   HCR6  0   0.280  -4.4426  -1.5243   2.0736
 FXI  H4    H   HCR6  0   0.283  -5.3696  -3.7834   2.0848
 FXI  H6    H   HCR6  0   0.281  -5.4840  -3.7456  -2.1986
 FXI  H7    H   HCR6  0   0.285  -4.5830  -1.4877  -2.2204
 FXI  H81   H   HCH2  0   0.235  -4.6825   3.7844   0.3445
 FXI  H82   H   HCH2  0   0.229  -5.1604   2.2163   0.9441
 FXI  H91   H   HCH2  0   0.269  -2.4669   3.1938  -3.7088
 FXI  H92   H   HCH2  0   0.273  -4.0018   2.9141  -2.7650
 FXI  H111  H   HCH2  0   0.290  -2.3009   3.3123   0.8773
 FXI  H112  H   HCH2  0   0.259  -2.7109   1.7689   1.5407
 FXI  HN3   H   HNH1  0   0.423  -3.9675   0.3495   0.9602
 FXI  H131  H   HCH3  0   0.220  -6.2106   4.8954   2.1275
 FXI  H132  H   HCH3  0   0.220  -6.6613   3.2990   2.7169
 FXI  H133  H   HCH3  0   0.230  -5.9697   4.4834   3.8223
 FXI  H261  H   HCH2  0   0.221  -4.2436   2.8014   3.2037
 FXI  H262  H   HCH2  0   0.223  -3.7944   4.3826   2.6064
 FXI  H14   H   HCR6  0   0.294   2.0596   2.2905  -2.3883
 FXI  H17   H   HCR6  0   0.282   2.7938  -1.3649   0.8567
 FXI  H19   H   HCR6  0   0.268   4.2713   1.3163  -2.1486
 FXI  H20   H   HCR6  0   0.270   4.8651  -1.5490  -2.4674
 FXI  H25   H   HCR6  0   0.289   7.9013  -0.8962   1.3592
 FXI  H23   H   HCR6  0   0.275   8.6350  -2.2325  -0.5626
 FXI  H24   H   HCR6  0   0.275   7.1127  -2.5520  -2.4966
 FXI  H271  H   HCH2  0   0.277  -1.7067   4.8359  -1.9342
 FXI  H272  H   HCH2  0   0.276  -3.2646   4.5678  -1.0395
 FXI  H291  H   HCH3  0   0.296   4.2261   2.0437   0.8086
 FXI  H292  H   HCH3  0   0.316   4.8815   2.6437   2.3518
 FXI  H293  H   HCH3  0   0.298   5.9529   2.4898   0.9336

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
 FXI  O4   S1    double    1.460  0.020  1.460
 FXI  C25  C23   aromatic  1.386  0.020  1.386
 FXI  C25  C22   aromatic  1.390  0.020  1.390
 FXI  O3   S1    double    1.462  0.020  1.462
 FXI  S1   C22   single    1.789  0.020  1.789
 FXI  S1   C29   single    1.777  0.020  1.777
 FXI  C23  C24   aromatic  1.385  0.020  1.385
 FXI  C22  C21   aromatic  1.400  0.020  1.400
 FXI  C24  C20   aromatic  1.387  0.020  1.387
 FXI  C21  C20   aromatic  1.393  0.020  1.393
 FXI  C21  C18   single    1.483  0.020  1.483
 FXI  C19  C18   aromatic  1.391  0.020  1.391
 FXI  C19  C14   aromatic  1.387  0.020  1.387
 FXI  C18  C17   aromatic  1.392  0.020  1.392
 FXI  C14  C15   aromatic  1.394  0.020  1.394
 FXI  O1   C1    double    1.217  0.020  1.217
 FXI  C17  C16   aromatic  1.373  0.020  1.373
 FXI  C15  C16   aromatic  1.395  0.020  1.395
 FXI  C15  N1    single    1.391  0.020  1.391
 FXI  C16  F1    single    1.346  0.020  1.346
 FXI  C1   N1    single    1.357  0.020  1.357
 FXI  C1   C10   single    1.504  0.020  1.504
 FXI  C27  C9    single    1.481  0.020  1.481
 FXI  C27  C10   single    1.513  0.020  1.513
 FXI  C9   C10   single    1.504  0.020  1.504
 FXI  C10  N2    single    1.430  0.020  1.430
 FXI  O2   C12   double    1.219  0.020  1.219
 FXI  N2   C12   single    1.376  0.020  1.376
 FXI  N2   C11   single    1.461  0.020  1.461
 FXI  C12  N3    single    1.368  0.020  1.368
 FXI  C11  C8    single    1.525  0.020  1.525
 FXI  C3   C4    aromatic  1.383  0.020  1.383
 FXI  C3   C2    aromatic  1.397  0.020  1.397
 FXI  N3   C2    single    1.397  0.020  1.397
 FXI  C4   C5    aromatic  1.386  0.020  1.386
 FXI  C8   C26   single    1.524  0.020  1.524
 FXI  C2   C7    aromatic  1.395  0.020  1.395
 FXI  C13  C26   single    1.521  0.020  1.521
 FXI  C5   CL1   single    1.734  0.020  1.734
 FXI  C5   C6    aromatic  1.384  0.020  1.384
 FXI  C7   C6    aromatic  1.387  0.020  1.387
 FXI  N1   HN1   single    0.860  0.020  1.020
 FXI  C3   H3    single    0.930  0.020  1.080
 FXI  C4   H4    single    0.930  0.020  1.080
 FXI  C6   H6    single    0.930  0.020  1.080
 FXI  C7   H7    single    0.930  0.020  1.080
 FXI  C8   H81   single    0.970  0.020  1.090
 FXI  C8   H82   single    0.970  0.020  1.090
 FXI  C9   H91   single    0.970  0.020  1.090
 FXI  C9   H92   single    0.970  0.020  1.090
 FXI  C11  H111  single    0.970  0.020  1.090
 FXI  C11  H112  single    0.970  0.020  1.090
 FXI  N3   HN3   single    0.860  0.020  1.020
 FXI  C13  H131  single    0.970  0.020  1.090
 FXI  C13  H132  single    0.970  0.020  1.090
 FXI  C13  H133  single    0.970  0.020  1.090
 FXI  C26  H261  single    0.970  0.020  1.090
 FXI  C26  H262  single    0.970  0.020  1.090
 FXI  C14  H14   single    0.930  0.020  1.080
 FXI  C17  H17   single    0.930  0.020  1.080
 FXI  C19  H19   single    0.930  0.020  1.080
 FXI  C20  H20   single    0.930  0.020  1.080
 FXI  C25  H25   single    0.930  0.020  1.080
 FXI  C23  H23   single    0.930  0.020  1.080
 FXI  C24  H24   single    0.930  0.020  1.080
 FXI  C27  H271  single    0.970  0.020  1.090
 FXI  C27  H272  single    0.970  0.020  1.090
 FXI  C29  H291  single    0.970  0.020  1.090
 FXI  C29  H292  single    0.970  0.020  1.090
 FXI  C29  H293  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
 FXI  HN1   N1   C15   115.35  3.000
 FXI  HN1   N1   C1    116.15  3.000
 FXI  C15   N1   C1    128.48  3.000
 FXI  C10   C1   O1    121.47  3.000
 FXI  C10   C1   N1    114.65  3.000
 FXI  O1    C1   N1    123.86  3.000
 FXI  N3    C2   C7    124.58  3.000
 FXI  C7    C2   C3    118.66  3.000
 FXI  N3    C2   C3    116.72  3.000
 FXI  H3    C3   C4    118.78  3.000
 FXI  H3    C3   C2    119.96  3.000
 FXI  C4    C3   C2    121.25  3.000
 FXI  H4    C4   C5    120.88  3.000
 FXI  H4    C4   C3    119.79  3.000
 FXI  C5    C4   C3    119.33  3.000
 FXI  CL1   C5   C6    119.90  3.000
 FXI  C6    C5   C4    120.31  3.000
 FXI  CL1   C5   C4    119.79  3.000
 FXI  H6    C6   C7    119.20  3.000
 FXI  H6    C6   C5    120.47  3.000
 FXI  C7    C6   C5    120.33  3.000
 FXI  H7    C7   C6    118.63  3.000
 FXI  H7    C7   C2    121.26  3.000
 FXI  C6    C7   C2    120.11  3.000
 FXI  H82   C8   H81   105.93  3.000
 FXI  H82   C8   C26   109.40  3.000
 FXI  H81   C8   C26   109.77  3.000
 FXI  H82   C8   C11   110.78  3.000
 FXI  H81   C8   C11   109.42  3.000
 FXI  C26   C8   C11   111.40  3.000
 FXI  H92   C9   H91   114.93  3.000
 FXI  H92   C9   C27   117.68  3.000
 FXI  H91   C9   C27   119.17  3.000
 FXI  H92   C9   C10   115.81  3.000
 FXI  H91   C9   C10   117.69  3.000
 FXI  C27   C9   C10    60.89  3.000
 FXI  C27   C10  N2    118.77  3.000
 FXI  N2    C10  C9    119.19  3.000
 FXI  C27   C10  C9     58.81  3.000
 FXI  N2    C10  C1    117.05  3.000
 FXI  C9    C10  C1    115.79  3.000
 FXI  C27   C10  C1    114.41  3.000
 FXI  C12   N2   C11   124.41  3.000
 FXI  C11   N2   C10   119.50  3.000
 FXI  C12   N2   C10   116.08  3.000
 FXI  H112  C11  H111  104.64  3.000
 FXI  H112  C11  N2    110.06  3.000
 FXI  H111  C11  N2    106.94  3.000
 FXI  H112  C11  C8    110.33  3.000
 FXI  H111  C11  C8    109.47  3.000
 FXI  N2    C11  C8    114.85  3.000
 FXI  N3    C12  O2    123.14  3.000
 FXI  N3    C12  N2    115.42  3.000
 FXI  O2    C12  N2    121.43  3.000
 FXI  HN3   N3   C12   118.30  3.000
 FXI  HN3   N3   C2    113.84  3.000
 FXI  C12   N3   C2    127.26  3.000
 FXI  H133  C13  H132  107.72  3.000
 FXI  H133  C13  H131  107.63  3.000
 FXI  H132  C13  H131  107.53  3.000
 FXI  H133  C13  C26   111.31  3.000
 FXI  H132  C13  C26   111.14  3.000
 FXI  H131  C13  C26   111.34  3.000
 FXI  H262  C26  H261  106.11  3.000
 FXI  H262  C26  C13   109.67  3.000
 FXI  H261  C26  C13   109.55  3.000
 FXI  H262  C26  C8    109.43  3.000
 FXI  H261  C26  C8    109.29  3.000
 FXI  C13   C26  C8    112.58  3.000
 FXI  H14   C14  C19   119.12  3.000
 FXI  H14   C14  C15   120.65  3.000
 FXI  C19   C14  C15   120.24  3.000
 FXI  C16   C15  C14   116.86  3.000
 FXI  C16   C15  N1    117.23  3.000
 FXI  C14   C15  N1    125.90  3.000
 FXI  F1    C16  C17   118.87  3.000
 FXI  F1    C16  C15   117.56  3.000
 FXI  C17   C16  C15   123.56  3.000
 FXI  H17   C17  C18   121.60  3.000
 FXI  H17   C17  C16   119.38  3.000
 FXI  C18   C17  C16   119.01  3.000
 FXI  C21   C18  C19   119.51  3.000
 FXI  C19   C18  C17   118.57  3.000
 FXI  C21   C18  C17   121.85  3.000
 FXI  H19   C19  C18   119.68  3.000
 FXI  H19   C19  C14   118.57  3.000
 FXI  C18   C19  C14   121.73  3.000
 FXI  H20   C20  C24   119.85  3.000
 FXI  H20   C20  C21   118.63  3.000
 FXI  C24   C20  C21   121.52  3.000
 FXI  C22   C21  C20   117.58  3.000
 FXI  C20   C21  C18   117.60  3.000
 FXI  C22   C21  C18   124.78  3.000
 FXI  S1    C22  C25   116.12  3.000
 FXI  S1    C22  C21   122.68  3.000
 FXI  C25   C22  C21   121.20  3.000
 FXI  H25   C25  C23   119.48  3.000
 FXI  H25   C25  C22   120.54  3.000
 FXI  C23   C25  C22   119.98  3.000
 FXI  H23   C23  C24   120.61  3.000
 FXI  H23   C23  C25   119.68  3.000
 FXI  C24   C23  C25   119.71  3.000
 FXI  H24   C24  C23   120.31  3.000
 FXI  H24   C24  C20   119.70  3.000
 FXI  C23   C24  C20   119.99  3.000
 FXI  C29   S1   O3    107.19  3.000
 FXI  C29   S1   O4    109.13  3.000
 FXI  O3    S1   O4    117.53  3.000
 FXI  C29   S1   C22   105.89  3.000
 FXI  O3    S1   C22   107.38  3.000
 FXI  O4    S1   C22   109.11  3.000
 FXI  H272  C27  H271  114.21  3.000
 FXI  H272  C27  C10   117.55  3.000
 FXI  H271  C27  C10   116.69  3.000
 FXI  H272  C27  C9    118.58  3.000
 FXI  H271  C27  C9    119.10  3.000
 FXI  C10   C27  C9     60.30  3.000
 FXI  H293  C29  H292  110.02  3.000
 FXI  H293  C29  H291  110.68  3.000
 FXI  H292  C29  H291  109.82  3.000
 FXI  H293  C29  S1    109.20  3.000
 FXI  H292  C29  S1    106.20  3.000
 FXI  H291  C29  S1    110.82  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
 FXI  CONST_01  C5    C4   C3   C2      0.00   0.0  0
 FXI  CONST_02  C5    C6   C7   C2      0.00   0.0  0
 FXI  CONST_03  C6    C5   C4   C3      0.00   0.0  0
 FXI  CONST_04  C6    C7   C2   C3      0.00   0.0  0
 FXI  CONST_05  C7    C2   C3   C4      0.00   0.0  0
 FXI  CONST_06  C7    C6   C5   C4      0.00   0.0  0
 FXI  CONST_07  C21   C18  C19  C14   180.00   0.0  0
 FXI  CONST_08  C17   C18  C19  C14     0.00   0.0  0
 FXI  CONST_09  C17   C16  C15  C14     0.00   0.0  0
 FXI  CONST_10  C18   C19  C14  C15     0.00   0.0  0
 FXI  CONST_11  C18   C17  C16  C15     0.00   0.0  0
 FXI  CONST_12  C21   C18  C17  C16   180.00   0.0  0
 FXI  CONST_13  C19   C18  C17  C16     0.00   0.0  0
 FXI  CONST_14  C19   C14  C15  C16     0.00   0.0  0
 FXI  CONST_17  C25   C22  C21  C18   180.00   0.0  0
 FXI  CONST_18  C24   C20  C21  C18   180.00   0.0  0
 FXI  CONST_21  C25   C23  C24  C20     0.00   0.0  0
 FXI  CONST_22  C25   C22  C21  C20     0.00   0.0  0
 FXI  CONST_23  C23   C25  C22  C21     0.00   0.0  0
 FXI  CONST_24  C23   C24  C20  C21     0.00   0.0  0
 FXI  CONST_25  C24   C23  C25  C22     0.00   0.0  0
 FXI  CONST_26  C24   C20  C21  C22     0.00   0.0  0
 FXI  CONST_27  C19   C14  C15  N1    180.00   0.0  0
 FXI  CONST_28  C17   C16  C15  N1    180.00   0.0  0
 FXI  CONST_29  CL1   C5   C4   C3    180.00   0.0  0
 FXI  CONST_30  N3    C2   C3   C4    180.00   0.0  0
 FXI  CONST_31  N3    C2   C7   C6    180.00   0.0  0
 FXI  CONST_32  CL1   C5   C6   C7    180.00   0.0  0
 FXI  CONST_33  F1    C16  C15  C14   180.00   0.0  0
 FXI  CONST_34  S1    C22  C21  C18     0.00   0.0  0
 FXI  CONST_35  F1    C16  C17  C18   180.00   0.0  0
 FXI  CONST_36  S1    C22  C21  C20   180.00   0.0  0
 FXI  CONST_37  S1    C22  C25  C23   180.00   0.0  0
 FXI  CONST_38  H4    C4   C3   C2    180.00   0.0  0
 FXI  CONST_39  H6    C6   C7   C2    180.00   0.0  0
 FXI  CONST_40  H7    C7   C2   C3    180.00   0.0  0
 FXI  CONST_41  H3    C3   C4   C5    180.00   0.0  0
 FXI  CONST_42  H19   C19  C14  C15   180.00   0.0  0
 FXI  CONST_43  H17   C17  C16  C15   180.00   0.0  0
 FXI  CONST_44  H14   C14  C15  C16   180.00   0.0  0
 FXI  CONST_45  H20   C20  C21  C18     0.00   0.0  0
 FXI  CONST_46  H23   C23  C24  C20   180.00   0.0  0
 FXI  CONST_47  H25   C25  C22  C21   180.00   0.0  0
 FXI  CONST_48  H24   C24  C20  C21   180.00   0.0  0
 FXI  CONST_49  C15   N1   C1   C10   180.00   0.0  0
 FXI  CONST_50  C14   C15  N1   C1      0.00   0.0  0
 FXI  CONST_51  C16   C15  N1   C1    180.00   0.0  0
 FXI  CONST_54  HN3   N3   C2   C3      0.00   0.0  0
 FXI  CONST_55  HN1   N1   C15  C14   180.00   0.0  0
 FXI  CONST_56  C15   N1   C1   O1      0.00   0.0  0
 FXI  CONST_57  O2    C12  N3   C2      0.00   0.0  0
 FXI  CONST_58  O2    C12  N2   C10     0.00   0.0  0
 FXI  CONST_59  N2    C12  N3   C2    180.00   0.0  0
 FXI  CONST_60  N3    C12  N2   C10   180.00   0.0  0
 FXI  CONST_61  O2    C12  N2   C11   180.00   0.0  0
 FXI  CONST_62  N3    C12  N2   C11     0.00   0.0  0
 FXI  Var_01    C9    C27  C10  C1    106.49  30.0  1
 FXI  Var_02    H91   C9   C27  C10  -107.36  30.0  1
 FXI  Var_03    C27   C10  C1   N1    136.38  30.0  3
 FXI  Var_04    C12   N2   C10  C9     66.89  30.0  3
 FXI  Var_05    O4    S1   C22  C21    58.48  30.0  1
 FXI  Var_06    C10   N2   C11  C8    102.73  30.0  2
 FXI  Var_07    H291  C29  S1   C22    63.84  30.0  3
 FXI  Var_08    C26   C8   C11  N2    179.67  30.0  3
 FXI  Var_09    C13   C26  C8   C11  -179.69  30.0  3
 FXI  Var_10    H131  C13  C26  C8    -60.40  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
 FXI  chir_01  C10  C27  C9  N2  both

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
 FXI  plan-1  C2   0.020
 FXI  plan-1  C3   0.020
 FXI  plan-1  C4   0.020
 FXI  plan-1  C5   0.020
 FXI  plan-1  C6   0.020
 FXI  plan-1  C7   0.020
 FXI  plan-1  N3   0.020
 FXI  plan-1  CL1  0.020
 FXI  plan-1  H3   0.020
 FXI  plan-1  H4   0.020
 FXI  plan-1  H6   0.020
 FXI  plan-1  H7   0.020
 FXI  plan-2  N1   0.020
 FXI  plan-2  C14  0.020
 FXI  plan-2  C15  0.020
 FXI  plan-2  C16  0.020
 FXI  plan-2  C17  0.020
 FXI  plan-2  C18  0.020
 FXI  plan-2  C19  0.020
 FXI  plan-2  F1   0.020
 FXI  plan-2  C21  0.020
 FXI  plan-2  H14  0.020
 FXI  plan-2  H17  0.020
 FXI  plan-2  H19  0.020
 FXI  plan-3  C18  0.020
 FXI  plan-3  C20  0.020
 FXI  plan-3  C21  0.020
 FXI  plan-3  C22  0.020
 FXI  plan-3  C25  0.020
 FXI  plan-3  C23  0.020
 FXI  plan-3  C24  0.020
 FXI  plan-3  S1   0.020
 FXI  plan-3  H20  0.020
 FXI  plan-3  H25  0.020
 FXI  plan-3  H23  0.020
 FXI  plan-3  H24  0.020
 FXI  plan-4  C2   0.020
 FXI  plan-4  C10  0.020
 FXI  plan-4  N2   0.020
 FXI  plan-4  C11  0.020
 FXI  plan-4  C12  0.020
 FXI  plan-4  O2   0.020
 FXI  plan-4  N3   0.020
 FXI  plan-4  HN3  0.020
 FXI  plan-5  N1   0.020
 FXI  plan-5  C1   0.020
 FXI  plan-5  O1   0.020
 FXI  plan-5  C10  0.020
 FXI  plan-5  C15  0.020
 FXI  plan-5  HN1  0.020

