# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 21:56:04 2022
#   Inital geometry file: a 142 line input string
#   Ligand name: ~{N}-[3-[5-(2-azanylpyrimidin-4-yl)-2-[(3~{S})-morpholin-3-yl]-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]-2,5-bis(fluoranyl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nccc(n1)c2sc(nc2c3cccc(N[S](=O)(=O)c4cc(F)ccc4F)c3F)[C@@H]5COCCN5
#
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
 5I4  5I4  "~{N}-[3-[5-(2-azanylpyrimidin-4-yl)-2-[(3~{S})-morpholin-3-yl]-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]-2,5-bis(fluoranyl)benzenesulfonamide"  ligand  56  37  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5I4
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
 5I4  O1   O  OS    0  -0.626  20.7395  -5.0377  -20.1403
 5I4  C2   C  CH2   0  -0.193  29.7284  -5.3477  -24.3794
 5I4  C3   C  CH1   0  -0.206  28.9950  -4.0463  -24.7615
 5I4  N4   N  N     0  -0.506  29.2540  -1.5518  -19.6969
 5I4  C5   C  CR5   0   0.371  26.8280  -2.4519  -22.3070
 5I4  C6   C  CR6   0  -0.243  25.4401  -2.0023  -22.0952
 5I4  C    C  CH2   0  -0.370  31.3025  -3.3728  -25.0832
 5I4  O    O  O2    0  -0.479  30.6407  -5.7038  -25.3786
 5I4  N    N  N     0  -0.381  27.1230  -3.0840  -23.4782
 5I4  C1   C  CH2   0  -0.148  31.7200  -4.7884  -25.4805
 5I4  C10  C  CR6   0   0.123  23.0960  -2.5777  -21.7820
 5I4  C11  C  CR6   0   0.560  24.4309  -2.9343  -21.9324
 5I4  C12  C  CR6   0  -0.407  22.6887  -3.6838  -18.9553
 5I4  C13  C  CR6   0   0.609  23.5844  -4.7361  -18.8337
 5I4  C14  C  CR16  0  -0.387  24.6236  -4.6830  -17.9275
 5I4  C15  C  CR16  0  -0.375  24.7723  -3.5621  -17.1268
 5I4  C16  C  CR6   0   0.547  23.8724  -2.5208  -17.2529
 5I4  C17  C  CR16  0  -0.370  22.8330  -2.5563  -18.1569
 5I4  C18  C  CR5   0  -0.346  27.8863  -2.2764  -21.4562
 5I4  C19  C  CR6   0   0.337  28.0028  -1.7180  -20.1130
 5I4  C20  C  CR16  0  -0.407  26.9180  -1.4136  -19.2965
 5I4  C21  C  CR16  0  -0.020  27.2335  -0.9126  -18.0434
 5I4  C22  C  CR6   0   0.558  29.4429  -1.0717  -18.4662
 5I4  C4   C  CR5   0   0.071  28.3817  -3.3921  -23.5565
 5I4  C7   C  CR16  0  -0.249  25.0930  -0.6546  -22.0809
 5I4  C8   C  CR16  0  -0.254  23.7699  -0.2721  -21.9258
 5I4  C9   C  CR16  0  -0.270  22.7723  -1.2259  -21.7914
 5I4  F    F  F     0  -0.290  24.7510  -4.2326  -21.9124
 5I4  F1   F  F     0  -0.305  24.0163  -1.4357  -16.4834
 5I4  F2   F  F     0  -0.287  23.4484  -5.8143  -19.6034
 5I4  N1   N  NC1   0  -0.809  22.1108  -3.5747  -21.6156
 5I4  N2   N  N     0  -0.450  28.4683  -0.7313  -17.6117
 5I4  N3   N  NH2   0  -0.824  30.7103  -0.9376  -18.0445
 5I4  N5   N  NH1   0  -0.588  29.9240  -3.1907  -25.4864
 5I4  O2   O  OS    0  -0.620  20.5713  -2.5421  -19.9101
 5I4  S    S  S     0   1.384  21.3643  -3.7325  -20.1379
 5I4  S1   S  S2    0   0.279  29.3102  -2.9200  -22.1843
 5I4  H6   H  HCH2  0   0.212  30.2276  -5.2478  -23.4050
 5I4  H    H  HCH1  0   0.272  28.1546  -4.2895  -25.4186
 5I4  H1   H  HCH2  0   0.213  31.4820  -3.2001  -24.0116
 5I4  H2   H  HCH2  0   0.264  31.9270  -2.6524  -25.6122
 5I4  H3   H  HCH2  0   0.225  32.0418  -4.8061  -26.5233
 5I4  H4   H  HCH2  0   0.207  32.5649  -5.1159  -24.8623
 5I4  H11  H  HCR6  0   0.309  25.3131  -5.5126  -17.8474
 5I4  H12  H  HCR6  0   0.309  25.5819  -3.5053  -16.4115
 5I4  H13  H  HCR6  0   0.318  22.1469  -1.7240  -18.2344
 5I4  H14  H  HCR6  0   0.272  25.8920  -1.5601  -19.5923
 5I4  H15  H  HCR6  0   0.270  26.4410  -0.6477  -17.3524
 5I4  H7   H  HCR6  0   0.277  25.8672   0.0920  -22.2018
 5I4  H8   H  HCR6  0   0.273  23.5089   0.7771  -21.9288
 5I4  H9   H  HCR6  0   0.288  21.7388  -0.9225  -21.7015
 5I4  H10  H  HNC1  0   0.430  22.3017  -4.4722  -22.0489
 5I4  H16  H  HNH2  0   0.399  31.4687  -1.0599  -18.6921
 5I4  H17  H  HNH2  0   0.399  30.8989  -0.4655  -17.1779
 5I4  H18  H  HNH1  0   0.368  29.6409  -2.2211  -25.4581
 5I4  H5   H  HCH2  0   0.266  29.0042  -6.1566  -24.2781

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
 5I4  C1   C    single    1.528  0.020  1.528
 5I4  C1   O    single    1.419  0.020  1.419
 5I4  C    N5   single    1.448  0.020  1.448
 5I4  O    C2   single    1.399  0.020  1.399
 5I4  N5   C3   single    1.456  0.020  1.456
 5I4  C2   C3   single    1.542  0.020  1.542
 5I4  C3   C4   single    1.502  0.020  1.502
 5I4  C4   N    aromatic  1.298  0.020  1.298
 5I4  C4   S1   aromatic  1.723  0.020  1.723
 5I4  N    C5   aromatic  1.363  0.020  1.363
 5I4  S1   C18  aromatic  1.724  0.020  1.724
 5I4  C5   C6   single    1.474  0.020  1.474
 5I4  C5   C18  aromatic  1.369  0.020  1.369
 5I4  O2   S    double    1.448  0.020  1.448
 5I4  F    C11  single    1.337  0.020  1.337
 5I4  C6   C11  aromatic  1.383  0.020  1.383
 5I4  C6   C7   aromatic  1.392  0.020  1.392
 5I4  C18  C19  single    1.459  0.020  1.459
 5I4  C11  C10  aromatic  1.390  0.020  1.390
 5I4  O1   S    double    1.447  0.020  1.447
 5I4  C7   C8   aromatic  1.386  0.020  1.386
 5I4  C10  N1   single    1.411  0.020  1.411
 5I4  C10  C9   aromatic  1.390  0.020  1.390
 5I4  C8   C9   aromatic  1.387  0.020  1.387
 5I4  N1   S    single    1.663  0.020  1.663
 5I4  S    C12  single    1.776  0.020  1.776
 5I4  C19  N4   aromatic  1.329  0.020  1.329
 5I4  C19  C20  aromatic  1.391  0.020  1.391
 5I4  N4   C22  aromatic  1.334  0.020  1.334
 5I4  C12  C17  aromatic  1.389  0.020  1.389
 5I4  C12  C13  aromatic  1.387  0.020  1.387
 5I4  C20  C21  aromatic  1.386  0.020  1.386
 5I4  C17  C16  aromatic  1.378  0.020  1.378
 5I4  C22  N3   single    1.342  0.020  1.342
 5I4  C22  N2   aromatic  1.340  0.020  1.340
 5I4  F2   C13  single    1.332  0.020  1.332
 5I4  C13  C14  aromatic  1.380  0.020  1.380
 5I4  C21  N2   aromatic  1.321  0.020  1.321
 5I4  C16  F1   single    1.338  0.020  1.338
 5I4  C16  C15  aromatic  1.382  0.020  1.382
 5I4  C14  C15  aromatic  1.385  0.020  1.385
 5I4  C2   H5   single    0.970  0.020  1.090
 5I4  C2   H6   single    0.970  0.020  1.090
 5I4  C3   H    single    0.970  0.020  1.090
 5I4  C    H1   single    0.970  0.020  1.090
 5I4  C    H2   single    0.970  0.020  1.090
 5I4  C1   H3   single    0.970  0.020  1.090
 5I4  C1   H4   single    0.970  0.020  1.090
 5I4  C14  H11  single    0.930  0.020  1.080
 5I4  C15  H12  single    0.930  0.020  1.080
 5I4  C17  H13  single    0.930  0.020  1.080
 5I4  C20  H14  single    0.930  0.020  1.080
 5I4  C21  H15  single    0.930  0.020  1.080
 5I4  C7   H7   single    0.930  0.020  1.080
 5I4  C8   H8   single    0.930  0.020  1.080
 5I4  C9   H9   single    0.930  0.020  1.080
 5I4  N1   H10  single    0.890  0.020  1.040
 5I4  N3   H16  single    0.860  0.020  1.020
 5I4  N3   H17  single    0.860  0.020  1.020
 5I4  N5   H18  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
 5I4  H6   C2   H5   106.65  3.000
 5I4  H6   C2   O    111.10  3.000
 5I4  H5   C2   O    108.10  3.000
 5I4  H6   C2   C3   111.03  3.000
 5I4  H5   C2   C3   109.47  3.000
 5I4  O    C2   C3   110.37  3.000
 5I4  H    C3   N5   108.76  3.000
 5I4  H    C3   C4   105.37  3.000
 5I4  N5   C3   C4   113.83  3.000
 5I4  H    C3   C2   109.06  3.000
 5I4  C4   C3   C2   111.28  3.000
 5I4  N5   C3   C2   108.41  3.000
 5I4  C22  N4   C19  117.84  3.000
 5I4  C18  C5   N    115.22  3.000
 5I4  C18  C5   C6   126.82  3.000
 5I4  N    C5   C6   117.94  3.000
 5I4  C7   C6   C11  117.99  3.000
 5I4  C7   C6   C5   122.11  3.000
 5I4  C11  C6   C5   119.88  3.000
 5I4  H2   C    H1   105.99  3.000
 5I4  H2   C    N5   109.10  3.000
 5I4  H1   C    N5   114.01  3.000
 5I4  H2   C    C1   109.23  3.000
 5I4  H1   C    C1   110.73  3.000
 5I4  N5   C    C1   107.71  3.000
 5I4  C1   O    C2   112.52  3.000
 5I4  C4   N    C5   111.82  3.000
 5I4  H4   C1   H3   107.85  3.000
 5I4  H4   C1   O    110.66  3.000
 5I4  H3   C1   O    106.40  3.000
 5I4  H4   C1   C    109.91  3.000
 5I4  H3   C1   C    110.11  3.000
 5I4  O    C1   C    111.78  3.000
 5I4  N1   C10  C9   121.68  3.000
 5I4  C9   C10  C11  118.19  3.000
 5I4  N1   C10  C11  120.13  3.000
 5I4  F    C11  C10  118.51  3.000
 5I4  C10  C11  C6   122.72  3.000
 5I4  F    C11  C6   118.77  3.000
 5I4  S    C12  C17  118.84  3.000
 5I4  C17  C12  C13  119.88  3.000
 5I4  S    C12  C13  121.27  3.000
 5I4  F2   C13  C14  119.19  3.000
 5I4  C14  C13  C12  120.97  3.000
 5I4  F2   C13  C12  119.84  3.000
 5I4  H11  C14  C15  120.62  3.000
 5I4  H11  C14  C13  119.94  3.000
 5I4  C15  C14  C13  119.44  3.000
 5I4  H12  C15  C16  120.53  3.000
 5I4  H12  C15  C14  120.33  3.000
 5I4  C16  C15  C14  119.14  3.000
 5I4  F1   C16  C17  118.64  3.000
 5I4  F1   C16  C15  119.25  3.000
 5I4  C17  C16  C15  122.11  3.000
 5I4  H13  C17  C16  120.38  3.000
 5I4  H13  C17  C12  121.17  3.000
 5I4  C16  C17  C12  118.45  3.000
 5I4  S1   C18  C19  117.75  3.000
 5I4  C19  C18  C5   133.06  3.000
 5I4  S1   C18  C5   109.16  3.000
 5I4  C20  C19  C18  124.16  3.000
 5I4  C20  C19  N4   121.53  3.000
 5I4  C18  C19  N4   114.28  3.000
 5I4  H14  C20  C21  120.93  3.000
 5I4  H14  C20  C19  123.46  3.000
 5I4  C21  C20  C19  115.60  3.000
 5I4  H15  C21  N2   116.20  3.000
 5I4  H15  C21  C20  119.87  3.000
 5I4  N2   C21  C20  123.93  3.000
 5I4  N3   C22  N2   117.45  3.000
 5I4  N2   C22  N4   125.21  3.000
 5I4  N3   C22  N4   117.34  3.000
 5I4  S1   C4   N    114.17  3.000
 5I4  S1   C4   C3   122.57  3.000
 5I4  N    C4   C3   123.21  3.000
 5I4  H7   C7   C8   120.33  3.000
 5I4  H7   C7   C6   119.24  3.000
 5I4  C8   C7   C6   120.43  3.000
 5I4  H8   C8   C9   119.61  3.000
 5I4  H8   C8   C7   119.86  3.000
 5I4  C9   C8   C7   120.52  3.000
 5I4  H9   C9   C8   120.19  3.000
 5I4  H9   C9   C10  119.68  3.000
 5I4  C8   C9   C10  120.13  3.000
 5I4  H10  N1   S    112.33  3.000
 5I4  H10  N1   C10  116.30  3.000
 5I4  S    N1   C10  119.01  3.000
 5I4  C22  N2   C21  115.89  3.000
 5I4  H17  N3   H16  118.13  3.000
 5I4  H17  N3   C22  119.68  3.000
 5I4  H16  N3   C22  119.87  3.000
 5I4  H18  N5   C    112.31  3.000
 5I4  H18  N5   C3   111.78  3.000
 5I4  C    N5   C3   113.26  3.000
 5I4  O2   S    N1   107.91  3.000
 5I4  N1   S    C12  104.74  3.000
 5I4  O2   S    C12  106.32  3.000
 5I4  C12  S    O1   110.35  3.000
 5I4  N1   S    O1   106.14  3.000
 5I4  O2   S    O1   120.34  3.000
 5I4  C4   S1   C18   89.63  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
 5I4  CONST_01  S1   C18  C19  N4      0.00   0.0  0
 5I4  CONST_02  C5   C18  C19  N4    180.00   0.0  0
 5I4  CONST_03  C21  C20  C19  N4      0.00   0.0  0
 5I4  CONST_04  C21  N2   C22  N4      0.00   0.0  0
 5I4  CONST_05  S1   C4   N    C5      0.00   0.0  0
 5I4  CONST_06  C10  C11  C6   C5    180.00   0.0  0
 5I4  CONST_07  C8   C7   C6   C5    180.00   0.0  0
 5I4  CONST_08  C4   S1   C18  C5      0.00   0.0  0
 5I4  CONST_09  C20  C19  C18  C5      0.00   0.0  0
 5I4  CONST_10  C4   N    C5   C6    180.00   0.0  0
 5I4  CONST_11  S1   C18  C5   C6    180.00   0.0  0
 5I4  CONST_12  C19  C18  C5   C6      0.00   0.0  0
 5I4  CONST_13  C9   C10  C11  C6      0.00   0.0  0
 5I4  CONST_14  C9   C8   C7   C6      0.00   0.0  0
 5I4  CONST_15  C18  S1   C4   N       0.00   0.0  0
 5I4  CONST_18  S1   C18  C5   N       0.00   0.0  0
 5I4  CONST_19  C19  C18  C5   N     180.00   0.0  0
 5I4  CONST_20  C7   C6   C11  C10     0.00   0.0  0
 5I4  CONST_21  C7   C8   C9   C10     0.00   0.0  0
 5I4  CONST_23  C8   C7   C6   C11     0.00   0.0  0
 5I4  CONST_24  C8   C9   C10  C11     0.00   0.0  0
 5I4  CONST_25  C15  C16  C17  C12     0.00   0.0  0
 5I4  CONST_26  C15  C14  C13  C12     0.00   0.0  0
 5I4  CONST_27  C16  C17  C12  C13     0.00   0.0  0
 5I4  CONST_28  C16  C15  C14  C13     0.00   0.0  0
 5I4  CONST_29  C17  C12  C13  C14     0.00   0.0  0
 5I4  CONST_30  C17  C16  C15  C14     0.00   0.0  0
 5I4  CONST_31  C4   N    C5   C18     0.00   0.0  0
 5I4  CONST_33  C22  N4   C19  C18   180.00   0.0  0
 5I4  CONST_34  C21  C20  C19  C18   180.00   0.0  0
 5I4  CONST_35  C4   S1   C18  C19   180.00   0.0  0
 5I4  CONST_36  N2   C22  N4   C19     0.00   0.0  0
 5I4  CONST_37  N2   C21  C20  C19     0.00   0.0  0
 5I4  CONST_38  S1   C18  C19  C20   180.00   0.0  0
 5I4  CONST_39  C22  N4   C19  C20     0.00   0.0  0
 5I4  CONST_40  C22  N2   C21  C20     0.00   0.0  0
 5I4  CONST_41  C5   N    C4   C3    180.00   0.0  0
 5I4  CONST_42  C18  S1   C4   C3    180.00   0.0  0
 5I4  CONST_43  F    C11  C6   C5      0.00   0.0  0
 5I4  CONST_44  N1   C10  C11  C6    180.00   0.0  0
 5I4  CONST_45  F1   C16  C17  C12   180.00   0.0  0
 5I4  CONST_46  S    C12  C13  C14   180.00   0.0  0
 5I4  CONST_47  F1   C16  C15  C14   180.00   0.0  0
 5I4  CONST_48  F2   C13  C14  C15   180.00   0.0  0
 5I4  CONST_49  S    C12  C17  C16   180.00   0.0  0
 5I4  CONST_50  F2   C13  C12  C17   180.00   0.0  0
 5I4  CONST_51  N3   C22  N4   C19   180.00   0.0  0
 5I4  CONST_52  N3   C22  N2   C21   180.00   0.0  0
 5I4  CONST_53  F    C11  C6   C7    180.00   0.0  0
 5I4  CONST_54  N1   C10  C9   C8    180.00   0.0  0
 5I4  CONST_55  F    C11  C10  C9    180.00   0.0  0
 5I4  CONST_56  H14  C20  C19  N4    180.00   0.0  0
 5I4  CONST_57  H7   C7   C6   C5      0.00   0.0  0
 5I4  CONST_58  H8   C8   C7   C6    180.00   0.0  0
 5I4  CONST_59  H8   C8   C9   C10   180.00   0.0  0
 5I4  CONST_60  H7   C7   C6   C11   180.00   0.0  0
 5I4  CONST_61  H9   C9   C10  C11   180.00   0.0  0
 5I4  CONST_62  H11  C14  C13  C12   180.00   0.0  0
 5I4  CONST_63  H13  C17  C12  C13   180.00   0.0  0
 5I4  CONST_64  H12  C15  C14  C13   180.00   0.0  0
 5I4  CONST_65  H13  C17  C16  C15   180.00   0.0  0
 5I4  CONST_66  H11  C14  C15  C16   180.00   0.0  0
 5I4  CONST_67  H12  C15  C16  C17   180.00   0.0  0
 5I4  CONST_68  H14  C20  C19  C18     0.00   0.0  0
 5I4  CONST_69  H15  C21  C20  C19   180.00   0.0  0
 5I4  CONST_70  H15  C21  N2   C22   180.00   0.0  0
 5I4  CONST_71  H9   C9   C8   C7    180.00   0.0  0
 5I4  CONST_72  H7   C7   C8   C9    180.00   0.0  0
 5I4  CONST_73  H14  C20  C21  N2    180.00   0.0  0
 5I4  CONST_76  H16  N3   C22  N4      0.00   0.0  0
 5I4  CONST_77  H17  N3   C22  N4    180.00   0.0  0
 5I4  CONST_80  H16  N3   C22  N2    180.00   0.0  0
 5I4  CONST_81  H17  N3   C22  N2      0.00   0.0  0
 5I4  Var_01    C    C1   O    C2    -30.16  30.0  1
 5I4  Var_02    C1   C    N5   C3     65.66  30.0  1
 5I4  Var_03    C1   O    C2   C3     67.33  30.0  1
 5I4  Var_04    N5   C    C1   O     -33.69  30.0  1
 5I4  Var_05    H3   C1   O    C2   -150.40  30.0  1
 5I4  Var_06    H4   C1   O    C2     92.70  30.0  1
 5I4  Var_07    H1   C    N5   C3    -57.64  30.0  1
 5I4  Var_08    H2   C    N5   C3   -175.88  30.0  1
 5I4  Var_09    H1   C    C1   O      91.59  30.0  1
 5I4  Var_10    H2   C    C1   O    -152.06  30.0  1
 5I4  Var_11    H18  N5   C    C1   -166.53  30.0  1
 5I4  Var_12    H5   C2   O    C1   -172.99  30.0  1
 5I4  Var_13    H6   C2   O    C1    -56.29  30.0  1
 5I4  Var_14    H3   C1   C    N5     84.36  30.0  1
 5I4  Var_15    H4   C1   C    N5   -156.97  30.0  1
 5I4  Var_16    C17  C12  S    O1   -137.99  30.0  2
 5I4  Var_17    C13  C12  S    O1     43.04  30.0  2
 5I4  Var_18    C12  S    N1   C10   -46.27  30.0  3
 5I4  Var_19    O2   S    C12  C13   175.11  30.0  2
 5I4  Var_20    N1   S    C12  C13   -70.79  30.0  2
 5I4  Var_21    O2   S    C12  C17    -5.92  30.0  2
 5I4  Var_22    N1   S    C12  C17   108.18  30.0  2
 5I4  Var_23    C10  N1   S    O1   -163.03  30.0  2
 5I4  Var_24    O2   S    N1   C10    66.71  30.0  3
 5I4  Var_25    H10  N1   S    C12    94.59  30.0  2
 5I4  Var_26    H10  N1   S    O1    -22.18  30.0  2
 5I4  Var_27    H10  N1   S    O2   -152.43  30.0  2

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
 5I4  chir_01  C3  N5  C2  C4  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
 5I4  plan-1  C3   0.020
 5I4  plan-1  C5   0.020
 5I4  plan-1  C6   0.020
 5I4  plan-1  N    0.020
 5I4  plan-1  C18  0.020
 5I4  plan-1  C19  0.020
 5I4  plan-1  C4   0.020
 5I4  plan-1  S1   0.020
 5I4  plan-2  C5   0.020
 5I4  plan-2  C6   0.020
 5I4  plan-2  C10  0.020
 5I4  plan-2  C11  0.020
 5I4  plan-2  C7   0.020
 5I4  plan-2  C8   0.020
 5I4  plan-2  C9   0.020
 5I4  plan-2  F    0.020
 5I4  plan-2  N1   0.020
 5I4  plan-2  H7   0.020
 5I4  plan-2  H8   0.020
 5I4  plan-2  H9   0.020
 5I4  plan-3  C12  0.020
 5I4  plan-3  C13  0.020
 5I4  plan-3  C14  0.020
 5I4  plan-3  C15  0.020
 5I4  plan-3  C16  0.020
 5I4  plan-3  C17  0.020
 5I4  plan-3  F1   0.020
 5I4  plan-3  F2   0.020
 5I4  plan-3  S    0.020
 5I4  plan-3  H11  0.020
 5I4  plan-3  H12  0.020
 5I4  plan-3  H13  0.020
 5I4  plan-4  N4   0.020
 5I4  plan-4  C18  0.020
 5I4  plan-4  C19  0.020
 5I4  plan-4  C20  0.020
 5I4  plan-4  C21  0.020
 5I4  plan-4  C22  0.020
 5I4  plan-4  N2   0.020
 5I4  plan-4  N3   0.020
 5I4  plan-4  H14  0.020
 5I4  plan-4  H15  0.020
 5I4  plan-5  C10  0.020
 5I4  plan-5  N1   0.020
 5I4  plan-5  S    0.020
 5I4  plan-5  H10  0.020
 5I4  plan-6  C22  0.020
 5I4  plan-6  N3   0.020
 5I4  plan-6  H16  0.020
 5I4  plan-6  H17  0.020

