# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 09:34:53 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCCC(=O)N1CCC[C@H]1c2nc(c3ccc(cc3)C(=O)Nc4sccn4)c5n2ccnc5N
#
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
 5WE  5WE  4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide  ligand  67  37  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5WE
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
 5WE  C2   C  CR16  0  -0.148  -3.1299   3.7063  -2.3431
 5WE  C3   C  CR16  0  -0.089  -3.4807   3.1044  -1.1905
 5WE  C4   C  CR6   0   0.361  -0.9253   3.0818  -2.2152
 5WE  C5   C  CR56  0   0.253  -1.1711   2.4709  -0.9376
 5WE  C12  C  CH2   0  -0.477  -4.3798   0.9208   3.7337
 5WE  C13  C  CH2   0  -0.269  -4.1573  -0.3618   2.9455
 5WE  N14  N  NT    0  -0.481  -4.0733   0.1183   1.5731
 5WE  N15  N  NH2   0  -0.829   0.3125   3.0440  -2.7530
 5WE  C16  C  CR6   0   0.013   0.9627   1.4331   0.1086
 5WE  C17  C  CR16  0  -0.329   1.9495   2.3840  -0.1598
 5WE  C18  C  CR16  0  -0.238   3.2901   2.0637  -0.0428
 5WE  C19  C  CR6   0  -0.054   3.6819   0.7853   0.3477
 5WE  C20  C  CR16  0  -0.279   2.6988  -0.1572   0.6510
 5WE  C21  C  CR16  0  -0.272   1.3593   0.1647   0.5378
 5WE  C22  C  C     0   0.567   5.1362   0.5057   0.4444
 5WE  O37  O  O     0  -0.498  -4.2882  -0.0460  -0.6479
 5WE  C30  C  C     0   0.585  -4.3236  -0.5831   0.4529
 5WE  C31  C  CH2   0  -0.596  -4.6345  -2.0529   0.6318
 5WE  C32  C  CH2   0  -0.440  -4.8790  -2.7820  -0.6792
 5WE  C11  C  CH2   0  -0.470  -3.5356   1.9325   2.9697
 5WE  C10  C  CH1   0  -0.173  -3.7334   1.5383   1.4988
 5WE  C7   C  CR5   0   0.501  -2.5120   1.7713   0.6708
 5WE  N6   N  N     0  -0.532  -2.4777   2.4764  -0.4809
 5WE  N8   N  N     0  -0.433  -1.3148   1.3267   0.9751
 5WE  C9   C  CR5   0   0.110  -0.4627   1.7476   0.0146
 5WE  N1   N  N     0  -0.450  -1.8752   3.6935  -2.8722
 5WE  O24  O  O     0  -0.450   5.9734   1.3906   0.4974
 5WE  N23  N  NH1   0  -0.714   5.5072  -0.8031   0.4543
 5WE  C25  C  CR5   0   0.295   6.8076  -1.2398   0.5373
 5WE  N29  N  N     0  -0.424   7.0935  -2.5022   0.5323
 5WE  S26  S  S2    0   0.232   8.1641  -0.1723   0.6461
 5WE  C28  C  CR15  0  -0.021   8.4448  -2.6859   0.6194
 5WE  C27  C  CR15  0  -0.515   9.1886  -1.5572   0.6915
 5WE  H1   H  HCR6  0   0.268  -3.8869   4.2206  -2.9202
 5WE  H2   H  HCR6  0   0.303  -4.4824   3.0782  -0.7969
 5WE  H3   H  HCH2  0   0.243  -5.4354   1.1973   3.7048
 5WE  H4   H  HCH2  0   0.257  -4.0846   0.8229   4.7774
 5WE  H5   H  HCH2  0   0.242  -3.2273  -0.8530   3.2483
 5WE  H6   H  HCH2  0   0.258  -4.9715  -1.0744   3.0684
 5WE  H7   H  HNH2  0   0.407   0.9688   2.3421  -2.4566
 5WE  H8   H  HNH2  0   0.398   0.3897   3.3217  -3.7182
 5WE  H9   H  HCR6  0   0.276   1.6702   3.3904  -0.4424
 5WE  H10  H  HCR6  0   0.269   4.0365   2.8172  -0.2535
 5WE  H11  H  HCR6  0   0.264   2.9548  -1.1494   0.9999
 5WE  H12  H  HCR6  0   0.263   0.6102  -0.5782   0.7765
 5WE  H13  H  HCH2  0   0.266  -3.8086  -2.5195   1.1807
 5WE  H14  H  HCH2  0   0.226  -5.7452  -2.3558  -1.1906
 5WE  H15  H  HCH2  0   0.233  -4.0210  -2.6421  -1.3388
 5WE  H16  H  HCH2  0   0.266  -3.8259   2.9671   3.1453
 5WE  H17  H  HCH2  0   0.251  -2.4853   1.8262   3.2453
 5WE  H18  H  HCH1  0   0.287  -4.5774   2.0933   1.0791
 5WE  H19  H  HNH1  0   0.433   4.8216  -1.5362   0.3447
 5WE  H20  H  HCR5  0   0.272   8.8418  -3.6907   0.6264
 5WE  H21  H  HCR5  0   0.303  10.2600  -1.4623   0.7644
 5WE  C1   C  CH2   0  -0.248  -5.1269  -4.2641  -0.4323
 5WE  N2   N  NT    0  -0.408  -5.5335  -4.9935  -1.6198
 5WE  C8   C  CH3   0  -0.527  -4.5063  -5.0185  -2.6391
 5WE  C14  C  CH3   0  -0.519  -5.9420  -6.3386  -1.2772
 5WE  H22  H  HCH2  0   0.268  -5.5078  -2.1546   1.2844
 5WE  H23  H  HCH2  0   0.182  -4.2260  -4.7112   0.0275
 5WE  H24  H  HCH2  0   0.224  -5.9284  -4.3662   0.3059
 5WE  H25  H  HCH3  0   0.188  -3.5660  -5.4790  -2.2948
 5WE  H26  H  HCH3  0   0.233  -4.8571  -5.5884  -3.5005
 5WE  H27  H  HCH3  0   0.237  -4.2763  -4.0132  -2.9906
 5WE  H28  H  HCH3  0   0.231  -6.7588  -6.3131  -0.5540
 5WE  H29  H  HCH3  0   0.231  -6.3023  -6.8592  -2.1657
 5WE  H30  H  HCH3  0   0.188  -5.1294  -6.9439  -0.8443

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
 5WE  O37  C30  double    1.225  0.020  1.225
 5WE  C32  C31  single    1.520  0.020  1.520
 5WE  C2   C3   aromatic  1.347  0.020  1.347
 5WE  C2   N1   aromatic  1.362  0.020  1.362
 5WE  C3   N6   aromatic  1.380  0.020  1.380
 5WE  C30  C31  single    1.513  0.020  1.513
 5WE  C30  N14  single    1.345  0.020  1.345
 5WE  C10  N14  single    1.462  0.020  1.462
 5WE  C10  C11  single    1.536  0.020  1.536
 5WE  C10  C7   single    1.494  0.020  1.494
 5WE  N14  C13  single    1.456  0.020  1.456
 5WE  N1   C4   aromatic  1.307  0.020  1.307
 5WE  N6   C7   aromatic  1.351  0.020  1.351
 5WE  N6   C5   aromatic  1.384  0.020  1.384
 5WE  C11  C12  single    1.523  0.020  1.523
 5WE  C7   N8   aromatic  1.313  0.020  1.313
 5WE  C13  C12  single    1.522  0.020  1.522
 5WE  C4   C5   aromatic  1.437  0.020  1.437
 5WE  C4   N15  single    1.350  0.020  1.350
 5WE  C5   C9   aromatic  1.390  0.020  1.390
 5WE  N8   C9   aromatic  1.351  0.020  1.351
 5WE  C9   C16  single    1.463  0.020  1.463
 5WE  C17  C16  aromatic  1.396  0.020  1.396
 5WE  C17  C18  aromatic  1.383  0.020  1.383
 5WE  C16  C21  aromatic  1.397  0.020  1.397
 5WE  C18  C19  aromatic  1.393  0.020  1.393
 5WE  C21  C20  aromatic  1.382  0.020  1.382
 5WE  C20  C19  aromatic  1.395  0.020  1.395
 5WE  C19  C22  single    1.484  0.020  1.484
 5WE  C22  N23  single    1.360  0.020  1.360
 5WE  C22  O24  double    1.219  0.020  1.219
 5WE  N23  C25  single    1.374  0.020  1.374
 5WE  C25  N29  aromatic  1.294  0.020  1.294
 5WE  C25  S26  aromatic  1.730  0.020  1.730
 5WE  N29  C28  aromatic  1.366  0.020  1.366
 5WE  S26  C27  aromatic  1.723  0.020  1.723
 5WE  C28  C27  aromatic  1.354  0.020  1.354
 5WE  C2   H1   single    0.930  0.020  1.080
 5WE  C3   H2   single    0.930  0.020  1.080
 5WE  C12  H3   single    0.970  0.020  1.090
 5WE  C12  H4   single    0.970  0.020  1.090
 5WE  C13  H5   single    0.970  0.020  1.090
 5WE  C13  H6   single    0.970  0.020  1.090
 5WE  N15  H7   single    0.890  0.020  1.040
 5WE  N15  H8   single    0.890  0.020  1.040
 5WE  C17  H9   single    0.930  0.020  1.080
 5WE  C18  H10  single    0.930  0.020  1.080
 5WE  C20  H11  single    0.930  0.020  1.080
 5WE  C21  H12  single    0.930  0.020  1.080
 5WE  C31  H13  single    0.970  0.020  1.090
 5WE  C32  H14  single    0.970  0.020  1.090
 5WE  C32  H15  single    0.970  0.020  1.090
 5WE  C11  H16  single    0.970  0.020  1.090
 5WE  C11  H17  single    0.970  0.020  1.090
 5WE  C10  H18  single    0.970  0.020  1.090
 5WE  N23  H19  single    0.860  0.020  1.020
 5WE  C28  H20  single    0.930  0.020  1.080
 5WE  C27  H21  single    0.930  0.020  1.080
 5WE  C32  C1   single    1.523  0.020  1.523
 5WE  C1   N2   single    1.452  0.020  1.452
 5WE  N2   C8   single    1.447  0.020  1.447
 5WE  N2   C14  single    1.447  0.020  1.447
 5WE  C31  H22  single    0.970  0.020  1.090
 5WE  C1   H23  single    0.970  0.020  1.090
 5WE  C1   H24  single    0.970  0.020  1.090
 5WE  C8   H25  single    0.970  0.020  1.090
 5WE  C8   H26  single    0.970  0.020  1.090
 5WE  C8   H27  single    0.970  0.020  1.090
 5WE  C14  H28  single    0.970  0.020  1.090
 5WE  C14  H29  single    0.970  0.020  1.090
 5WE  C14  H30  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
 5WE  H1   C2   N1   116.23  3.000
 5WE  H1   C2   C3   119.12  3.000
 5WE  N1   C2   C3   124.63  3.000
 5WE  H2   C3   N6   118.51  3.000
 5WE  H2   C3   C2   124.48  3.000
 5WE  N6   C3   C2   117.01  3.000
 5WE  N1   C4   N15  118.63  3.000
 5WE  N15  C4   C5   119.93  3.000
 5WE  N1   C4   C5   121.43  3.000
 5WE  C9   C5   N6   104.90  3.000
 5WE  C9   C5   C4   137.99  3.000
 5WE  N6   C5   C4   116.94  3.000
 5WE  H4   C12  H3   108.07  3.000
 5WE  H4   C12  C11  112.96  3.000
 5WE  H3   C12  C11  110.76  3.000
 5WE  H4   C12  C13  112.39  3.000
 5WE  H3   C12  C13  109.95  3.000
 5WE  C11  C12  C13  102.65  3.000
 5WE  H6   C13  H5   108.08  3.000
 5WE  H6   C13  N14  111.42  3.000
 5WE  H5   C13  N14  111.08  3.000
 5WE  H6   C13  C12  112.56  3.000
 5WE  H5   C13  C12  111.06  3.000
 5WE  N14  C13  C12  102.63  3.000
 5WE  C10  N14  C30  120.49  3.000
 5WE  C10  N14  C13  112.42  3.000
 5WE  C30  N14  C13  127.02  3.000
 5WE  H8   N15  H7   115.14  3.000
 5WE  H8   N15  C4   116.37  3.000
 5WE  H7   N15  C4   120.03  3.000
 5WE  C9   C16  C21  119.46  3.000
 5WE  C21  C16  C17  118.48  3.000
 5WE  C9   C16  C17  122.00  3.000
 5WE  H9   C17  C18  119.18  3.000
 5WE  H9   C17  C16  120.08  3.000
 5WE  C18  C17  C16  120.73  3.000
 5WE  H10  C18  C19  120.00  3.000
 5WE  H10  C18  C17  119.42  3.000
 5WE  C19  C18  C17  120.59  3.000
 5WE  C22  C19  C20  123.30  3.000
 5WE  C22  C19  C18  117.83  3.000
 5WE  C20  C19  C18  118.86  3.000
 5WE  H11  C20  C21  117.98  3.000
 5WE  H11  C20  C19  121.50  3.000
 5WE  C21  C20  C19  120.51  3.000
 5WE  H12  C21  C20  119.54  3.000
 5WE  H12  C21  C16  119.66  3.000
 5WE  C20  C21  C16  120.79  3.000
 5WE  N23  C22  O24  120.70  3.000
 5WE  O24  C22  C19  122.61  3.000
 5WE  N23  C22  C19  116.68  3.000
 5WE  C31  C30  O37  122.55  3.000
 5WE  C31  C30  N14  116.51  3.000
 5WE  O37  C30  N14  120.94  3.000
 5WE  H22  C31  H13  105.25  3.000
 5WE  H22  C31  C32  109.95  3.000
 5WE  H13  C31  C32  110.43  3.000
 5WE  H22  C31  C30  108.94  3.000
 5WE  H13  C31  C30  108.54  3.000
 5WE  C32  C31  C30  113.39  3.000
 5WE  C1   C32  H15  110.53  3.000
 5WE  C1   C32  H14  109.06  3.000
 5WE  H15  C32  H14  106.88  3.000
 5WE  C1   C32  C31  110.68  3.000
 5WE  H15  C32  C31  109.48  3.000
 5WE  H14  C32  C31  110.13  3.000
 5WE  H17  C11  H16  107.97  3.000
 5WE  H17  C11  C10  109.93  3.000
 5WE  H16  C11  C10  111.35  3.000
 5WE  H17  C11  C12  110.00  3.000
 5WE  H16  C11  C12  113.73  3.000
 5WE  C10  C11  C12  103.80  3.000
 5WE  H18  C10  C7   109.82  3.000
 5WE  H18  C10  C11  109.67  3.000
 5WE  C7   C10  C11  112.67  3.000
 5WE  H18  C10  N14  109.45  3.000
 5WE  C7   C10  N14  111.70  3.000
 5WE  C11  C10  N14  103.34  3.000
 5WE  N8   C7   N6   110.57  3.000
 5WE  N8   C7   C10  124.35  3.000
 5WE  N6   C7   C10  125.08  3.000
 5WE  C7   N6   C5   107.65  3.000
 5WE  C5   N6   C3   121.22  3.000
 5WE  C7   N6   C3   131.11  3.000
 5WE  C9   N8   C7   107.74  3.000
 5WE  N8   C9   C16  120.12  3.000
 5WE  C16  C9   C5   130.74  3.000
 5WE  N8   C9   C5   109.13  3.000
 5WE  C4   N1   C2   118.60  3.000
 5WE  H19  N23  C25  114.73  3.000
 5WE  H19  N23  C22  120.83  3.000
 5WE  C25  N23  C22  124.34  3.000
 5WE  S26  C25  N29  115.40  3.000
 5WE  S26  C25  N23  123.36  3.000
 5WE  N29  C25  N23  121.24  3.000
 5WE  C28  N29  C25  110.45  3.000
 5WE  C27  S26  C25   88.39  3.000
 5WE  H20  C28  C27  124.98  3.000
 5WE  H20  C28  N29  119.26  3.000
 5WE  C27  C28  N29  115.76  3.000
 5WE  H21  C27  C28  128.54  3.000
 5WE  H21  C27  S26  121.45  3.000
 5WE  C28  C27  S26  110.00  3.000
 5WE  H24  C1   H23  106.16  3.000
 5WE  H24  C1   N2   107.44  3.000
 5WE  H23  C1   N2   111.42  3.000
 5WE  H24  C1   C32  108.63  3.000
 5WE  H23  C1   C32  109.17  3.000
 5WE  N2   C1   C32  113.71  3.000
 5WE  C14  N2   C8   110.55  3.000
 5WE  C14  N2   C1   110.64  3.000
 5WE  C8   N2   C1   112.70  3.000
 5WE  H27  C8   H26  107.16  3.000
 5WE  H27  C8   H25  107.83  3.000
 5WE  H26  C8   H25  107.62  3.000
 5WE  H27  C8   N2   111.17  3.000
 5WE  H26  C8   N2   109.69  3.000
 5WE  H25  C8   N2   113.12  3.000
 5WE  H30  C14  H29  107.54  3.000
 5WE  H30  C14  H28  107.73  3.000
 5WE  H29  C14  H28  107.68  3.000
 5WE  H30  C14  N2   113.30  3.000
 5WE  H29  C14  N2   110.12  3.000
 5WE  H28  C14  N2   110.28  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
 5WE  CONST_01  C7   N6   C3   C2    180.00   0.0  0
 5WE  CONST_02  C5   N6   C3   C2      0.00   0.0  0
 5WE  CONST_03  C5   C4   N1   C2      0.00   0.0  0
 5WE  CONST_04  C4   N1   C2   C3      0.00   0.0  0
 5WE  CONST_05  N8   C7   N6   C3    180.00   0.0  0
 5WE  CONST_06  C4   C5   N6   C3      0.00   0.0  0
 5WE  CONST_07  C9   C5   N6   C3    180.00   0.0  0
 5WE  CONST_08  C7   N6   C5   C4    180.00   0.0  0
 5WE  CONST_09  N8   C9   C5   C4    180.00   0.0  0
 5WE  CONST_10  C16  C9   C5   C4      0.00   0.0  0
 5WE  CONST_11  N8   C7   N6   C5      0.00   0.0  0
 5WE  CONST_12  C7   N8   C9   C5      0.00   0.0  0
 5WE  CONST_15  N6   C5   C9   C16   180.00   0.0  0
 5WE  CONST_16  C7   N8   C9   C16   180.00   0.0  0
 5WE  CONST_17  C19  C18  C17  C16     0.00   0.0  0
 5WE  CONST_18  C19  C20  C21  C16     0.00   0.0  0
 5WE  CONST_20  C20  C21  C16  C17     0.00   0.0  0
 5WE  CONST_21  C20  C19  C18  C17     0.00   0.0  0
 5WE  CONST_22  C9   C16  C17  C18   180.00   0.0  0
 5WE  CONST_23  C21  C16  C17  C18     0.00   0.0  0
 5WE  CONST_24  C21  C20  C19  C18     0.00   0.0  0
 5WE  CONST_25  C9   C16  C21  C20   180.00   0.0  0
 5WE  CONST_27  C9   C5   N6   C7      0.00   0.0  0
 5WE  CONST_28  N1   C2   C3   N6      0.00   0.0  0
 5WE  CONST_29  C9   N8   C7   N6      0.00   0.0  0
 5WE  CONST_30  N1   C4   C5   N6      0.00   0.0  0
 5WE  CONST_31  N8   C9   C5   N6      0.00   0.0  0
 5WE  CONST_32  N1   C4   C5   C9    180.00   0.0  0
 5WE  CONST_33  C27  C28  N29  C25     0.00   0.0  0
 5WE  CONST_34  C28  C27  S26  C25     0.00   0.0  0
 5WE  CONST_35  C27  S26  C25  N29     0.00   0.0  0
 5WE  CONST_36  S26  C27  C28  N29     0.00   0.0  0
 5WE  CONST_37  C28  N29  C25  S26     0.00   0.0  0
 5WE  CONST_38  C10  C7   N6   C3      0.00   0.0  0
 5WE  CONST_39  C10  C7   N6   C5    180.00   0.0  0
 5WE  CONST_40  C9   N8   C7   C10   180.00   0.0  0
 5WE  CONST_41  N15  C4   N1   C2    180.00   0.0  0
 5WE  CONST_42  N6   C5   C4   N15   180.00   0.0  0
 5WE  CONST_43  C9   C5   C4   N15     0.00   0.0  0
 5WE  CONST_44  C22  C19  C18  C17   180.00   0.0  0
 5WE  CONST_45  C22  C19  C20  C21   180.00   0.0  0
 5WE  CONST_46  C28  N29  C25  N23   180.00   0.0  0
 5WE  CONST_47  C27  S26  C25  N23   180.00   0.0  0
 5WE  CONST_48  H1   C2   N1   C4    180.00   0.0  0
 5WE  CONST_49  H2   C3   N6   C5    180.00   0.0  0
 5WE  CONST_50  H10  C18  C17  C16   180.00   0.0  0
 5WE  CONST_51  H11  C20  C21  C16   180.00   0.0  0
 5WE  CONST_52  H12  C21  C16  C17   180.00   0.0  0
 5WE  CONST_53  H9   C17  C18  C19   180.00   0.0  0
 5WE  CONST_54  H20  C28  N29  C25   180.00   0.0  0
 5WE  CONST_55  H21  C27  S26  C25   180.00   0.0  0
 5WE  CONST_56  O37  C30  N14  C13   180.00   0.0  0
 5WE  CONST_57  C31  C30  N14  C13     0.00   0.0  0
 5WE  CONST_58  C25  N23  C22  C19   180.00   0.0  0
 5WE  CONST_59  C10  N14  C30  O37     0.00   0.0  0
 5WE  CONST_60  C10  N14  C30  C31   180.00   0.0  0
 5WE  CONST_61  N29  C25  N23  C22   180.00   0.0  0
 5WE  CONST_62  S26  C25  N23  C22     0.00   0.0  0
 5WE  CONST_64  H8   N15  C4   C5    180.00   0.0  0
 5WE  CONST_65  H19  N23  C25  N29     0.00   0.0  0
 5WE  CONST_66  C25  N23  C22  O24     0.00   0.0  0
 5WE  Var_01    C10  N14  C13  C12    21.07  30.0  1
 5WE  Var_02    C10  C11  C12  C13    38.08  30.0  1
 5WE  Var_03    C11  C12  C13  N14   -35.88  30.0  1
 5WE  Var_04    N23  C22  C19  C18  -162.13  30.0  2
 5WE  Var_05    C32  C31  C30  N14  -178.88  30.0  3
 5WE  Var_06    C1   C32  C31  C30   177.59  30.0  2
 5WE  Var_07    N2   C1   C32  C31   172.68  30.0  3
 5WE  Var_08    C8   N2   C1   C32    64.17  30.0  3
 5WE  Var_09    H25  C8   N2   C1     59.07  30.0  3
 5WE  Var_10    H28  C14  N2   C1     57.91  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
 5WE  chir_01  C10  N14  C11  C7  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
 5WE  plan-1  C19  0.020
 5WE  plan-1  C22  0.020
 5WE  plan-1  O24  0.020
 5WE  plan-1  N23  0.020
 5WE  plan-1  C25  0.020
 5WE  plan-1  H19  0.020
 5WE  plan-2  N23  0.020
 5WE  plan-2  C25  0.020
 5WE  plan-2  N29  0.020
 5WE  plan-2  S26  0.020
 5WE  plan-2  C28  0.020
 5WE  plan-2  C27  0.020
 5WE  plan-2  H20  0.020
 5WE  plan-2  H21  0.020
 5WE  plan-3  C16  0.020
 5WE  plan-3  C17  0.020
 5WE  plan-3  C18  0.020
 5WE  plan-3  C19  0.020
 5WE  plan-3  C20  0.020
 5WE  plan-3  C21  0.020
 5WE  plan-3  C22  0.020
 5WE  plan-3  C9   0.020
 5WE  plan-3  H9   0.020
 5WE  plan-3  H10  0.020
 5WE  plan-3  H11  0.020
 5WE  plan-3  H12  0.020
 5WE  plan-4  C2   0.020
 5WE  plan-4  C3   0.020
 5WE  plan-4  C4   0.020
 5WE  plan-4  C5   0.020
 5WE  plan-4  N15  0.020
 5WE  plan-4  C16  0.020
 5WE  plan-4  C10  0.020
 5WE  plan-4  C7   0.020
 5WE  plan-4  N6   0.020
 5WE  plan-4  N8   0.020
 5WE  plan-4  C9   0.020
 5WE  plan-4  N1   0.020
 5WE  plan-4  H1   0.020
 5WE  plan-4  H2   0.020
 5WE  plan-5  C13  0.020
 5WE  plan-5  N14  0.020
 5WE  plan-5  O37  0.020
 5WE  plan-5  C30  0.020
 5WE  plan-5  C31  0.020
 5WE  plan-5  C10  0.020
 5WE  plan-6  C4   0.020
 5WE  plan-6  N15  0.020
 5WE  plan-6  H7   0.020
 5WE  plan-6  H8   0.020

