# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 21:42:07 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: (2~{S})-2-azanyl-~{N}-[(1~{R},2~{R})-1-(iminomethyl)-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropyl]-3-thiophen-2-yl-propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3ccc(cc3)[C@H]4C[C@]4(NC(=O)[C@@H](N)Cc5sccc5)C=N
#
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
 HB5  HB5  (2~{S})-2-azanyl-~{N}-[(1~{R},2~{R})-1-(iminomethyl)-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropyl]-3-thiophen-2-yl-propanamide  ligand  71  38  .  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_HB5
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
 HB5  C5   C  C     0   0.519   5.6153  -0.5392  -0.3874
 HB5  C6   C  CH1   0  -0.225   5.0732   0.8183   0.0632
 HB5  C3   C  CH2   0  -0.476   4.7793  -3.2979  -1.6756
 HB5  C2   C  CH1   0  -0.298   3.8627  -3.7032  -0.5837
 HB5  C1   C  CT    0   0.118   5.1500  -2.9378  -0.2650
 HB5  C37  C  C1    0  -0.020   6.2535  -3.6604   0.4245
 HB5  N4   N  NH1   0  -0.677   4.9629  -1.5923   0.1477
 HB5  O7   O  O     0  -0.467   6.5108  -0.6527  -1.2053
 HB5  C9   C  CH2   0  -0.522   3.8643   1.1448  -0.8383
 HB5  C10  C  CR5   0  -0.126   3.0457   2.2798  -0.3263
 HB5  S36  S  S2    0   0.204   1.8921   2.0261   0.9321
 HB5  C35  C  CR15  0  -0.473   1.4488   3.6827   0.9582
 HB5  C34  C  CR15  0  -0.185   2.1549   4.3965   0.0399
 HB5  C33  C  CR15  0  -0.237   3.0717   3.5914  -0.6929
 HB5  N8   N  NH2   0  -0.766   6.0336   1.8897   0.0247
 HB5  C11  C  CR6   0   0.089   2.5731  -3.0079  -0.3326
 HB5  C16  C  CR16  0  -0.298   1.9128  -2.2789  -1.3159
 HB5  C15  C  CR16  0  -0.292   0.7565  -1.5730  -1.0217
 HB5  C14  C  CR6   0   0.089   0.2216  -1.5763   0.2657
 HB5  C13  C  CR16  0  -0.294   0.8720  -2.3276   1.2462
 HB5  C12  C  CR16  0  -0.272   2.0264  -3.0319   0.9502
 HB5  C17  C  CR6   0   0.108  -0.9924  -0.8028   0.5848
 HB5  C22  C  CR16  0  -0.290  -1.2286   0.4339  -0.0183
 HB5  C21  C  CR16  0  -0.218  -2.3572   1.1737   0.2880
 HB5  C20  C  CR6   0  -0.214  -3.2699   0.6731   1.2085
 HB5  C19  C  CR16  0  -0.216  -3.0587  -0.5552   1.8215
 HB5  C18  C  CR16  0  -0.304  -1.9249  -1.2835   1.5057
 HB5  S23  S  S     0   1.377  -4.7494   1.5794   1.5576
 HB5  O31  O  OS    0  -0.652  -5.2299   1.1707   2.8673
 HB5  O32  O  OS    0  -0.652  -4.4937   2.9861   1.2958
 HB5  N24  N  N     0  -0.567  -5.8724   1.0786   0.4511
 HB5  C29  C  CH2   0  -0.316  -5.6412   1.4663  -0.9417
 HB5  C28  C  CH2   0  -0.277  -6.9235   1.2674  -1.7264
 HB5  N27  N  NT    0  -0.415  -7.3739  -0.1052  -1.6354
 HB5  C30  C  CH3   0  -0.520  -8.5439  -0.3418  -2.4507
 HB5  C26  C  CH2   0  -0.277  -7.6055  -0.4659  -0.2530
 HB5  C25  C  CH2   0  -0.316  -6.3411  -0.3037   0.5689
 HB5  H1   H  HCH1  0   0.266   4.7136   0.7213   1.0930
 HB5  H3   H  HCH2  0   0.281   4.4973  -2.4819  -2.3280
 HB5  H4   H  HCH1  0   0.298   3.8890  -4.7474  -0.2868
 HB5  H5   H  H     0   0.338   6.2616  -5.2543  -0.6156
 HB5  H6   H  H     0   0.252   6.6893  -3.1069   1.2577
 HB5  H7   H  HNH1  0   0.405   4.2815  -1.4171   0.8716
 HB5  H8   H  HCH2  0   0.271   4.2260   1.3885  -1.8405
 HB5  H9   H  HCH2  0   0.272   3.2380   0.2551  -0.9437
 HB5  H10  H  HCR5  0   0.291   0.6910   4.0368   1.6400
 HB5  H11  H  HCR5  0   0.263   2.0272   5.4587  -0.1133
 HB5  H12  H  HCR5  0   0.256   3.7229   3.9726  -1.4676
 HB5  H13  H  HNH2  0   0.355   6.7784   1.7093   0.6858
 HB5  H14  H  HNH2  0   0.343   6.4701   1.9276  -0.8888
 HB5  H16  H  HCR6  0   0.257   2.2945  -2.2590  -2.3284
 HB5  H17  H  HCR6  0   0.261   0.2606  -1.0277  -1.8146
 HB5  H18  H  HCR6  0   0.261   0.4955  -2.3406   2.2611
 HB5  H19  H  HCR6  0   0.263   2.5240  -3.5901   1.7344
 HB5  H20  H  HCR6  0   0.262  -0.5100   0.8459  -0.7136
 HB5  H21  H  HCR6  0   0.286  -2.5064   2.1381  -0.1784
 HB5  H22  H  HCR6  0   0.286  -3.7625  -0.9514   2.5406
 HB5  H23  H  HCR6  0   0.270  -1.7759  -2.2463   1.9766
 HB5  H24  H  HCH2  0   0.276  -5.3517   2.5136  -0.9928
 HB5  H25  H  HCH2  0   0.238  -4.8399   0.8635  -1.3873
 HB5  H26  H  HCH2  0   0.204  -7.6852   1.9781  -1.3635
 HB5  H27  H  HCH2  0   0.252  -6.7241   1.5126  -2.7717
 HB5  H29  H  HCH3  0   0.236  -8.3293  -0.0976  -3.4920
 HB5  H30  H  HCH3  0   0.236  -8.8233  -1.3952  -2.4033
 HB5  H31  H  HCH3  0   0.196  -9.4174   0.2511  -2.1385
 HB5  H32  H  HCH2  0   0.205  -8.4114   0.1355   0.2004
 HB5  H33  H  HCH2  0   0.252  -7.9139  -1.5122  -0.1995
 HB5  H34  H  HCH2  0   0.238  -5.5777  -1.0076   0.2141
 HB5  H35  H  HCH2  0   0.275  -6.5635  -0.5327   1.6089
 HB5  H2   H  HCH2  0   0.277   5.3667  -4.0645  -2.1660
 HB5  N38  N  N     0  -0.564   6.7210  -4.8080   0.1776

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
 HB5  C28  C29  single    1.516  0.020  1.516
 HB5  C28  N27  single    1.448  0.020  1.448
 HB5  C30  N27  single    1.446  0.020  1.446
 HB5  C29  N24  single    1.464  0.020  1.464
 HB5  N27  C26  single    1.447  0.020  1.447
 HB5  O31  S23  double    1.454  0.020  1.454
 HB5  N24  C25  single    1.464  0.020  1.464
 HB5  N24  S23  single    1.654  0.020  1.654
 HB5  C26  C25  single    1.517  0.020  1.517
 HB5  C21  C22  aromatic  1.384  0.020  1.384
 HB5  C21  C20  aromatic  1.390  0.020  1.390
 HB5  C22  C17  aromatic  1.396  0.020  1.396
 HB5  S23  C20  single    1.770  0.020  1.770
 HB5  S23  O32  double    1.454  0.020  1.454
 HB5  C15  C16  aromatic  1.386  0.020  1.386
 HB5  C15  C14  aromatic  1.394  0.020  1.394
 HB5  C16  C11  aromatic  1.391  0.020  1.391
 HB5  C20  C19  aromatic  1.389  0.020  1.389
 HB5  C17  C14  single    1.474  0.020  1.474
 HB5  C17  C18  aromatic  1.396  0.020  1.396
 HB5  C14  C13  aromatic  1.396  0.020  1.396
 HB5  C19  C18  aromatic  1.384  0.020  1.384
 HB5  C11  C2   single    1.486  0.020  1.486
 HB5  C11  C12  aromatic  1.395  0.020  1.395
 HB5  C2   C3   single    1.482  0.020  1.482
 HB5  C2   C1   single    1.531  0.020  1.531
 HB5  N38  C37  double    1.264  0.020  1.264
 HB5  C13  C12  aromatic  1.384  0.020  1.384
 HB5  C37  C1   single    1.488  0.020  1.488
 HB5  C3   C1   single    1.502  0.020  1.502
 HB5  O7   C5   double    1.218  0.020  1.218
 HB5  C1   N4   single    1.420  0.020  1.420
 HB5  C5   N4   single    1.349  0.020  1.349
 HB5  C5   C6   single    1.530  0.020  1.530
 HB5  N8   C6   single    1.439  0.020  1.439
 HB5  C6   C9   single    1.543  0.020  1.543
 HB5  C9   C10  single    1.490  0.020  1.490
 HB5  C10  C33  aromatic  1.362  0.020  1.362
 HB5  C10  S36  aromatic  1.726  0.020  1.726
 HB5  C33  C34  aromatic  1.423  0.020  1.423
 HB5  S36  C35  aromatic  1.715  0.020  1.715
 HB5  C34  C35  aromatic  1.361  0.020  1.361
 HB5  C6   H1   single    0.970  0.020  1.090
 HB5  C3   H2   single    0.970  0.020  1.090
 HB5  C3   H3   single    0.970  0.020  1.090
 HB5  C2   H4   single    0.970  0.020  1.090
 HB5  N38  H5   single    0.890  0.020  1.040
 HB5  C37  H6   single    0.930  0.020  1.080
 HB5  N4   H7   single    0.860  0.020  1.020
 HB5  C9   H8   single    0.970  0.020  1.090
 HB5  C9   H9   single    0.970  0.020  1.090
 HB5  C35  H10  single    0.930  0.020  1.080
 HB5  C34  H11  single    0.930  0.020  1.080
 HB5  C33  H12  single    0.930  0.020  1.080
 HB5  N8   H13  single    0.890  0.020  1.040
 HB5  N8   H14  single    0.890  0.020  1.040
 HB5  C16  H16  single    0.930  0.020  1.080
 HB5  C15  H17  single    0.930  0.020  1.080
 HB5  C13  H18  single    0.930  0.020  1.080
 HB5  C12  H19  single    0.930  0.020  1.080
 HB5  C22  H20  single    0.930  0.020  1.080
 HB5  C21  H21  single    0.930  0.020  1.080
 HB5  C19  H22  single    0.930  0.020  1.080
 HB5  C18  H23  single    0.930  0.020  1.080
 HB5  C29  H24  single    0.970  0.020  1.090
 HB5  C29  H25  single    0.970  0.020  1.090
 HB5  C28  H26  single    0.970  0.020  1.090
 HB5  C28  H27  single    0.970  0.020  1.090
 HB5  C30  H29  single    0.970  0.020  1.090
 HB5  C30  H30  single    0.970  0.020  1.090
 HB5  C30  H31  single    0.970  0.020  1.090
 HB5  C26  H32  single    0.970  0.020  1.090
 HB5  C26  H33  single    0.970  0.020  1.090
 HB5  C25  H34  single    0.970  0.020  1.090
 HB5  C25  H35  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
 HB5  O7   C5   N4   123.30  3.000
 HB5  N4   C5   C6   113.85  3.000
 HB5  O7   C5   C6   122.75  3.000
 HB5  H1   C6   N8   108.07  3.000
 HB5  H1   C6   C9   108.11  3.000
 HB5  N8   C6   C9   110.47  3.000
 HB5  H1   C6   C5   108.35  3.000
 HB5  C9   C6   C5   107.06  3.000
 HB5  N8   C6   C5   114.60  3.000
 HB5  H3   C3   H2   113.71  3.000
 HB5  H3   C3   C1   116.72  3.000
 HB5  H2   C3   C1   117.44  3.000
 HB5  H3   C3   C2   119.29  3.000
 HB5  H2   C3   C2   118.38  3.000
 HB5  C1   C3   C2    61.73  3.000
 HB5  H4   C2   C11  115.12  3.000
 HB5  H4   C2   C1   113.79  3.000
 HB5  C11  C2   C1   117.41  3.000
 HB5  H4   C2   C3   116.71  3.000
 HB5  C1   C2   C3    59.79  3.000
 HB5  C11  C2   C3   122.21  3.000
 HB5  N4   C1   C37  115.03  3.000
 HB5  N4   C1   C2   115.06  3.000
 HB5  C37  C1   C2   118.49  3.000
 HB5  N4   C1   C3   117.88  3.000
 HB5  C37  C1   C3   120.10  3.000
 HB5  C2   C1   C3    58.49  3.000
 HB5  H6   C37  N38  117.53  3.000
 HB5  H6   C37  C1   113.80  3.000
 HB5  N38  C37  C1   128.67  3.000
 HB5  H7   N4   C1   117.50  3.000
 HB5  H7   N4   C5   118.38  3.000
 HB5  C1   N4   C5   124.10  3.000
 HB5  H9   C9   H8   106.42  3.000
 HB5  H9   C9   C10  109.78  3.000
 HB5  H8   C9   C10  109.09  3.000
 HB5  H9   C9   C6   109.45  3.000
 HB5  H8   C9   C6   108.88  3.000
 HB5  C10  C9   C6   113.01  3.000
 HB5  C33  C10  S36  110.52  3.000
 HB5  S36  C10  C9   120.38  3.000
 HB5  C33  C10  C9   129.08  3.000
 HB5  C35  S36  C10   92.40  3.000
 HB5  H10  C35  C34  128.22  3.000
 HB5  H10  C35  S36  120.54  3.000
 HB5  C34  C35  S36  111.24  3.000
 HB5  H11  C34  C33  123.99  3.000
 HB5  H11  C34  C35  123.36  3.000
 HB5  C33  C34  C35  112.64  3.000
 HB5  H12  C33  C34  123.87  3.000
 HB5  H12  C33  C10  122.94  3.000
 HB5  C34  C33  C10  113.19  3.000
 HB5  H14  N8   H13  106.17  3.000
 HB5  H14  N8   C6   109.84  3.000
 HB5  H13  N8   C6   109.94  3.000
 HB5  C12  C11  C16  118.24  3.000
 HB5  C12  C11  C2   119.18  3.000
 HB5  C16  C11  C2   122.52  3.000
 HB5  H16  C16  C15  118.91  3.000
 HB5  H16  C16  C11  120.24  3.000
 HB5  C15  C16  C11  120.85  3.000
 HB5  H17  C15  C14  120.12  3.000
 HB5  H17  C15  C16  118.89  3.000
 HB5  C14  C15  C16  120.98  3.000
 HB5  C17  C14  C13  120.93  3.000
 HB5  C13  C14  C15  118.11  3.000
 HB5  C17  C14  C15  120.97  3.000
 HB5  H18  C13  C12  118.97  3.000
 HB5  H18  C13  C14  120.19  3.000
 HB5  C12  C13  C14  120.81  3.000
 HB5  H19  C12  C13  119.36  3.000
 HB5  H19  C12  C11  119.63  3.000
 HB5  C13  C12  C11  120.99  3.000
 HB5  C18  C17  C22  118.49  3.000
 HB5  C18  C17  C14  120.80  3.000
 HB5  C22  C17  C14  120.70  3.000
 HB5  H20  C22  C21  118.72  3.000
 HB5  H20  C22  C17  120.19  3.000
 HB5  C21  C22  C17  121.06  3.000
 HB5  H21  C21  C20  121.08  3.000
 HB5  H21  C21  C22  119.59  3.000
 HB5  C20  C21  C22  119.32  3.000
 HB5  S23  C20  C19  119.53  3.000
 HB5  C19  C20  C21  120.73  3.000
 HB5  S23  C20  C21  119.69  3.000
 HB5  H22  C19  C18  119.48  3.000
 HB5  H22  C19  C20  121.23  3.000
 HB5  C18  C19  C20  119.29  3.000
 HB5  H23  C18  C19  118.80  3.000
 HB5  H23  C18  C17  120.10  3.000
 HB5  C19  C18  C17  121.10  3.000
 HB5  N24  S23  O32  106.97  3.000
 HB5  O32  S23  O31  119.50  3.000
 HB5  N24  S23  O31  107.05  3.000
 HB5  O32  S23  C20  108.24  3.000
 HB5  N24  S23  C20  106.30  3.000
 HB5  O31  S23  C20  108.06  3.000
 HB5  C25  N24  C29  112.15  3.000
 HB5  C25  N24  S23  116.70  3.000
 HB5  C29  N24  S23  116.68  3.000
 HB5  H25  C29  H24  108.39  3.000
 HB5  H25  C29  C28  109.59  3.000
 HB5  H24  C29  C28  109.08  3.000
 HB5  H25  C29  N24  110.87  3.000
 HB5  H24  C29  N24  109.98  3.000
 HB5  C28  C29  N24  108.91  3.000
 HB5  H27  C28  H26  107.24  3.000
 HB5  H27  C28  N27  109.27  3.000
 HB5  H26  C28  N27  112.04  3.000
 HB5  H27  C28  C29  108.15  3.000
 HB5  H26  C28  C29  109.22  3.000
 HB5  N27  C28  C29  110.79  3.000
 HB5  C26  N27  C30  111.62  3.000
 HB5  C26  N27  C28  110.25  3.000
 HB5  C30  N27  C28  111.81  3.000
 HB5  H31  C30  H30  107.73  3.000
 HB5  H31  C30  H29  107.83  3.000
 HB5  H30  C30  H29  107.94  3.000
 HB5  H31  C30  N27  113.21  3.000
 HB5  H30  C30  N27  109.93  3.000
 HB5  H29  C30  N27  110.03  3.000
 HB5  H33  C26  H32  107.21  3.000
 HB5  H33  C26  C25  108.14  3.000
 HB5  H32  C26  C25  109.15  3.000
 HB5  H33  C26  N27  109.31  3.000
 HB5  H32  C26  N27  111.94  3.000
 HB5  C25  C26  N27  110.95  3.000
 HB5  H35  C25  H34  108.44  3.000
 HB5  H35  C25  C26  108.97  3.000
 HB5  H34  C25  C26  109.65  3.000
 HB5  H35  C25  N24  109.94  3.000
 HB5  H34  C25  N24  110.90  3.000
 HB5  C26  C25  N24  108.92  3.000
 HB5  H5   N38  C37  112.51  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
 HB5  CONST_01  C35  C34  C33  C10     0.00   0.0  0
 HB5  CONST_02  C34  C35  S36  C10     0.00   0.0  0
 HB5  CONST_03  C34  C33  C10  S36     0.00   0.0  0
 HB5  CONST_04  C33  C34  C35  S36     0.00   0.0  0
 HB5  CONST_05  C33  C10  S36  C35     0.00   0.0  0
 HB5  CONST_06  C14  C15  C16  C11     0.00   0.0  0
 HB5  CONST_07  C14  C13  C12  C11     0.00   0.0  0
 HB5  CONST_08  C17  C14  C15  C16   180.00   0.0  0
 HB5  CONST_09  C13  C14  C15  C16     0.00   0.0  0
 HB5  CONST_10  C13  C12  C11  C16     0.00   0.0  0
 HB5  CONST_11  C12  C11  C16  C15     0.00   0.0  0
 HB5  CONST_14  C12  C13  C14  C15     0.00   0.0  0
 HB5  CONST_15  C21  C22  C17  C14   180.00   0.0  0
 HB5  CONST_16  C19  C18  C17  C14   180.00   0.0  0
 HB5  CONST_19  C17  C14  C13  C12   180.00   0.0  0
 HB5  CONST_20  C20  C21  C22  C17     0.00   0.0  0
 HB5  CONST_21  C20  C19  C18  C17     0.00   0.0  0
 HB5  CONST_22  C19  C20  C21  C22     0.00   0.0  0
 HB5  CONST_23  C19  C18  C17  C22     0.00   0.0  0
 HB5  CONST_24  C18  C17  C22  C21     0.00   0.0  0
 HB5  CONST_25  C18  C19  C20  C21     0.00   0.0  0
 HB5  CONST_26  C15  C16  C11  C2    180.00   0.0  0
 HB5  CONST_27  C13  C12  C11  C2    180.00   0.0  0
 HB5  CONST_28  C34  C33  C10  C9    180.00   0.0  0
 HB5  CONST_29  C35  S36  C10  C9    180.00   0.0  0
 HB5  CONST_30  S23  C20  C21  C22   180.00   0.0  0
 HB5  CONST_31  S23  C20  C19  C18   180.00   0.0  0
 HB5  CONST_32  H16  C16  C11  C2      0.00   0.0  0
 HB5  CONST_33  H19  C12  C11  C2      0.00   0.0  0
 HB5  CONST_34  H11  C34  C33  C10   180.00   0.0  0
 HB5  CONST_35  H10  C35  S36  C10   180.00   0.0  0
 HB5  CONST_36  H12  C33  C10  S36   180.00   0.0  0
 HB5  CONST_37  H17  C15  C16  C11   180.00   0.0  0
 HB5  CONST_38  H18  C13  C12  C11   180.00   0.0  0
 HB5  CONST_39  H20  C22  C17  C14     0.00   0.0  0
 HB5  CONST_40  H23  C18  C17  C14     0.00   0.0  0
 HB5  CONST_41  H21  C21  C22  C17   180.00   0.0  0
 HB5  CONST_42  H22  C19  C18  C17   180.00   0.0  0
 HB5  CONST_43  C1   N4   C5   C6    180.00   0.0  0
 HB5  CONST_44  O7   C5   N4   C1      0.00   0.0  0
 HB5  CONST_45  H7   N4   C5   C6      0.00   0.0  0
 HB5  Var_01    C16  C11  C2   C3     22.89  30.0  2
 HB5  Var_02    C11  C2   C1   C3   -113.13  30.0  1
 HB5  Var_03    N27  C28  C29  N24   -57.51  30.0  1
 HB5  Var_04    N27  C26  C25  N24    57.16  30.0  1
 HB5  Var_05    C26  N27  C28  C29    59.20  30.0  1
 HB5  Var_06    C26  C25  N24  C29   -56.96  30.0  1
 HB5  Var_07    C25  N24  C29  C28    57.18  30.0  1
 HB5  Var_08    C25  C26  N27  C28   -59.06  30.0  1
 HB5  Var_09    N24  S23  C20  C21    88.14  30.0  1
 HB5  Var_10    C29  N24  S23  C20   -68.80  30.0  1
 HB5  Var_11    C2   C1   N4   C5   -129.44  30.0  2
 HB5  Var_12    C33  C10  C9   C6     98.02  30.0  2
 HB5  Var_13    N38  C37  C1   C3    -22.69  30.0  2
 HB5  Var_14    H29  C30  N27  C28    58.11  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
 HB5  chir_01  C6  C5   N8   C9  negativ
 HB5  chir_02  C2  C11  C3   C1  both
 HB5  chir_03  C1  C2   C37  C3  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
 HB5  plan-1  C9   0.020
 HB5  plan-1  C10  0.020
 HB5  plan-1  S36  0.020
 HB5  plan-1  C35  0.020
 HB5  plan-1  C34  0.020
 HB5  plan-1  C33  0.020
 HB5  plan-1  H10  0.020
 HB5  plan-1  H11  0.020
 HB5  plan-1  H12  0.020
 HB5  plan-2  C2   0.020
 HB5  plan-2  C11  0.020
 HB5  plan-2  C16  0.020
 HB5  plan-2  C15  0.020
 HB5  plan-2  C14  0.020
 HB5  plan-2  C13  0.020
 HB5  plan-2  C12  0.020
 HB5  plan-2  C17  0.020
 HB5  plan-2  H16  0.020
 HB5  plan-2  H17  0.020
 HB5  plan-2  H18  0.020
 HB5  plan-2  H19  0.020
 HB5  plan-3  C14  0.020
 HB5  plan-3  C17  0.020
 HB5  plan-3  C22  0.020
 HB5  plan-3  C21  0.020
 HB5  plan-3  C20  0.020
 HB5  plan-3  C19  0.020
 HB5  plan-3  C18  0.020
 HB5  plan-3  S23  0.020
 HB5  plan-3  H20  0.020
 HB5  plan-3  H21  0.020
 HB5  plan-3  H22  0.020
 HB5  plan-3  H23  0.020
 HB5  plan-4  C5   0.020
 HB5  plan-4  C6   0.020
 HB5  plan-4  C1   0.020
 HB5  plan-4  N4   0.020
 HB5  plan-4  O7   0.020
 HB5  plan-4  H7   0.020
 HB5  plan-5  C1   0.020
 HB5  plan-5  C37  0.020
 HB5  plan-5  H5   0.020
 HB5  plan-5  H6   0.020
 HB5  plan-5  N38  0.020

