# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 20:23:48 2021
#   Inital geometry file: a 202 line input string
#   Ligand name: 2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-{[2-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)ethyl]carbamoyl}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cc(ccc1C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24)C(=O)NCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@H]56
#
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
 B4F  B4F  '2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-{[2-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)ethyl]carbamoyl}benzoic acid'  ligand  78  46  .  2021-08-06  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B4F
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
 B4F  O1   O  O     0  -0.530  44.9249  50.1282  23.4754
 B4F  C1   C  CR5   0   0.644  45.7655  50.0370  24.3576
 B4F  N1   N  NR15  0  -0.661  45.5502  49.6709  25.6440
 B4F  N2   N  NR15  0  -0.658  47.0995  50.2763  24.2276
 B4F  C2   C  C     0  -0.060  47.8250  50.1772  25.4686
 B4F  C3   C  C     0  -0.040  46.7231  49.7217  26.4737
 B4F  C4   C  CH2   0  -0.577  47.1196  48.3569  27.0378
 B4F  S1   S  S2    0  -0.012  48.0701  47.5392  25.7361
 B4F  C5   C  CR15  0  -0.360  48.9355  49.1167  25.4395
 B4F  C6   C  CH2   0  -0.421  49.7641  49.1136  24.1686
 B4F  C7   C  CH2   0  -0.430  50.9213  48.1253  24.1999
 B4F  C8   C  CH2   0  -0.428  51.7884  48.2001  22.9486
 B4F  C9   C  CH2   0  -0.569  53.0332  47.3216  23.0400
 B4F  C10  C  C     0   0.546  53.9890  47.8227  24.1020
 B4F  O2   O  O     0  -0.503  54.3763  48.9842  24.1258
 B4F  N3   N  NH1   0  -0.623  54.3870  46.9128  25.0069
 B4F  C11  C  CH2   0  -0.329  55.2643  47.2209  26.1105
 B4F  C12  C  CH2   0  -0.286  54.5540  47.9204  27.2663
 B4F  N4   N  NH1   0  -0.637  53.4255  47.1419  27.7212
 B4F  C13  C  C     0   0.534  52.1814  47.6221  27.8687
 B4F  O3   O  O     0  -0.480  51.8915  48.8079  27.7903
 B4F  C14  C  CR6   0  -0.005  51.1284  46.5915  28.1295
 B4F  C15  C  CR16  0  -0.276  50.0345  46.9310  28.9100
 B4F  C16  C  CR16  0  -0.261  51.1831  45.3254  27.5589
 B4F  C17  C  CR16  0  -0.247  50.1675  44.4133  27.7858
 B4F  C18  C  CR6   0  -0.001  49.0758  44.7442  28.5796
 B4F  C19  C  CR6   0  -0.050  49.0071  46.0239  29.1414
 B4F  C20  C  C     0   0.478  47.8728  46.4957  29.9823
 B4F  O4   O  OH1   0  -0.584  46.7547  45.8288  29.7606
 B4F  O5   O  O     0  -0.423  47.9659  47.4118  30.7616
 B4F  C21  C  C     0   0.255  48.0738  43.6782  28.8145
 B4F  C22  C  CR6   0  -0.005  47.1429  43.3578  27.7830
 B4F  C23  C  CR16  0  -0.326  47.0584  44.0428  26.5586
 B4F  C24  C  CR16  0  -0.334  46.1445  43.6863  25.6022
 B4F  C25  C  CR6   0   0.386  45.2665  42.6150  25.8429
 B4F  O6   O  OH1   0  -0.607  44.4026  42.3070  24.8755
 B4F  C26  C  CR16  0  -0.480  45.3159  41.9230  27.0463
 B4F  C27  C  CR6   0   0.385  46.2474  42.3026  27.9974
 B4F  O7   O  O2    0  -0.471  46.2550  41.6125  29.1492
 B4F  C28  C  C     0   0.425  47.1226  41.8887  30.1446
 B4F  C29  C  C     0  -0.048  48.0785  42.9487  29.9733
 B4F  C30  C  C1    0  -0.540  47.0510  41.1388  31.2723
 B4F  C31  C  C     0   0.379  47.9515  41.3712  32.3760
 B4F  O8   O  O     0  -0.493  47.9093  40.7117  33.4175
 B4F  C32  C  C1    0  -0.386  48.9350  42.4396  32.1884
 B4F  C33  C  C1    0  -0.296  48.9897  43.1721  31.0604
 B4F  H1   H  HNR5  0   0.400  44.6314  49.4675  25.9977
 B4F  H2   H  HNR5  0   0.398  47.4459  50.8071  23.4468
 B4F  H3   H  H     0   0.280  48.2570  51.1415  25.7501
 B4F  H4   H  H     0   0.279  46.5985  50.4348  27.2923
 B4F  H5   H  HCH2  0   0.286  46.2555  47.7584  27.3249
 B4F  H6   H  HCH2  0   0.265  47.7503  48.4946  27.9176
 B4F  H7   H  HCR5  0   0.280  49.5952  49.2856  26.2975
 B4F  H8   H  HCH2  0   0.232  49.1193  48.9158  23.3082
 B4F  H9   H  HCH2  0   0.238  50.1665  50.1234  24.0304
 B4F  H10  H  HCH2  0   0.232  51.5271  48.3243  25.0886
 B4F  H11  H  HCH2  0   0.220  50.5427  47.1047  24.3167
 B4F  H12  H  HCH2  0   0.235  51.2047  47.8921  22.0779
 B4F  H13  H  HCH2  0   0.224  52.0920  49.2339  22.7654
 B4F  H14  H  HCH2  0   0.244  52.7463  46.2828  23.2205
 B4F  H15  H  HCH2  0   0.274  53.5666  47.3370  22.0854
 B4F  H16  H  HNH1  0   0.401  54.0155  45.9803  24.9488
 B4F  H17  H  HCH2  0   0.263  55.7018  46.2829  26.4539
 B4F  H18  H  HCH2  0   0.262  56.0889  47.8497  25.7725
 B4F  H19  H  HCH2  0   0.257  55.2689  48.0759  28.0781
 B4F  H20  H  HCH2  0   0.257  54.1949  48.8979  26.9529
 B4F  H21  H  HNH1  0   0.407  53.6009  46.1791  27.9637
 B4F  H22  H  HCR6  0   0.276  49.9755  47.9217  29.3413
 B4F  H23  H  HCR6  0   0.270  52.0060  45.0370  26.9178
 B4F  H24  H  HCR6  0   0.279  50.2270  43.4274  27.3436
 B4F  H25  H  HOH1  0   0.494  46.0471  46.1513  30.3404
 B4F  H26  H  HCR6  0   0.277  47.7315  44.8691  26.3693
 B4F  H27  H  HCR6  0   0.280  46.0931  44.2202  24.6628
 B4F  H28  H  HOH1  0   0.487  43.8498  41.5568  25.1260
 B4F  H29  H  HCR6  0   0.301  44.6419  41.0989  27.2477
 B4F  H30  H  H     0   0.270  46.3129  40.3508  31.3551
 B4F  H31  H  H     0   0.266  49.6331  42.6267  32.9951
 B4F  H32  H  H     0   0.273  49.7363  43.9488  30.9578

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
 B4F  O1   C1   double    1.222  0.020  1.222
 B4F  N1   C1   single    1.355  0.020  1.355
 B4F  N1   C3   single    1.438  0.020  1.438
 B4F  C4   S1   single    1.807  0.020  1.807
 B4F  C4   C3   single    1.529  0.020  1.529
 B4F  C1   N2   single    1.362  0.020  1.362
 B4F  S1   C5   single    1.824  0.020  1.824
 B4F  C3   C2   single    1.559  0.020  1.559
 B4F  N2   C2   single    1.441  0.020  1.441
 B4F  C2   C5   single    1.536  0.020  1.536
 B4F  C5   C6   single    1.517  0.020  1.517
 B4F  C6   C7   single    1.522  0.020  1.522
 B4F  C7   C8   single    1.524  0.020  1.524
 B4F  C8   C9   single    1.526  0.020  1.526
 B4F  C9   C10  single    1.514  0.020  1.514
 B4F  N3   C10  single    1.344  0.020  1.344
 B4F  N3   C11  single    1.443  0.020  1.443
 B4F  C10  O2   double    1.225  0.020  1.225
 B4F  C11  C12  single    1.526  0.020  1.526
 B4F  C12  N4   single    1.444  0.020  1.444
 B4F  N4   C13  single    1.342  0.020  1.342
 B4F  C13  O3   double    1.223  0.020  1.223
 B4F  C13  C14  single    1.496  0.020  1.496
 B4F  C16  C14  aromatic  1.390  0.020  1.390
 B4F  C16  C17  aromatic  1.384  0.020  1.384
 B4F  C14  C15  aromatic  1.386  0.020  1.386
 B4F  C17  C18  aromatic  1.390  0.020  1.390
 B4F  C24  C23  aromatic  1.370  0.020  1.370
 B4F  C24  C25  aromatic  1.406  0.020  1.406
 B4F  C23  C22  aromatic  1.406  0.020  1.406
 B4F  O6   C25  single    1.333  0.020  1.333
 B4F  C15  C19  aromatic  1.390  0.020  1.390
 B4F  C18  C19  aromatic  1.399  0.020  1.399
 B4F  C18  C21  single    1.482  0.020  1.482
 B4F  C25  C26  aromatic  1.389  0.020  1.389
 B4F  C22  C21  single    1.426  0.020  1.426
 B4F  C22  C27  aromatic  1.400  0.020  1.400
 B4F  C19  C20  single    1.489  0.020  1.489
 B4F  C21  C29  double    1.369  0.020  1.369
 B4F  C26  C27  aromatic  1.384  0.020  1.384
 B4F  C27  O7   single    1.343  0.020  1.343
 B4F  C29  C33  single    1.436  0.020  1.436
 B4F  C29  C28  single    1.438  0.020  1.438
 B4F  C20  O5   double    1.206  0.020  1.206
 B4F  C20  O4   single    1.321  0.020  1.321
 B4F  C33  C32  double    1.346  0.020  1.346
 B4F  O7   C28  single    1.349  0.020  1.349
 B4F  C28  C30  double    1.356  0.020  1.356
 B4F  C32  C31  single    1.464  0.020  1.464
 B4F  C30  C31  single    1.443  0.020  1.443
 B4F  C31  O8   double    1.234  0.020  1.234
 B4F  N1   H1   single    0.860  0.020  1.020
 B4F  N2   H2   single    0.890  0.020  1.040
 B4F  C2   H3   single    0.970  0.020  1.090
 B4F  C3   H4   single    0.970  0.020  1.090
 B4F  C4   H5   single    0.970  0.020  1.090
 B4F  C4   H6   single    0.970  0.020  1.090
 B4F  C5   H7   single    0.970  0.020  1.090
 B4F  C6   H8   single    0.970  0.020  1.090
 B4F  C6   H9   single    0.970  0.020  1.090
 B4F  C7   H10  single    0.970  0.020  1.090
 B4F  C7   H11  single    0.970  0.020  1.090
 B4F  C8   H12  single    0.970  0.020  1.090
 B4F  C8   H13  single    0.970  0.020  1.090
 B4F  C9   H14  single    0.970  0.020  1.090
 B4F  C9   H15  single    0.970  0.020  1.090
 B4F  N3   H16  single    0.860  0.020  1.020
 B4F  C11  H17  single    0.970  0.020  1.090
 B4F  C11  H18  single    0.970  0.020  1.090
 B4F  C12  H19  single    0.970  0.020  1.090
 B4F  C12  H20  single    0.970  0.020  1.090
 B4F  N4   H21  single    0.860  0.020  1.020
 B4F  C15  H22  single    0.930  0.020  1.080
 B4F  C16  H23  single    0.930  0.020  1.080
 B4F  C17  H24  single    0.930  0.020  1.080
 B4F  O4   H25  single    0.850  0.020  0.980
 B4F  C23  H26  single    0.930  0.020  1.080
 B4F  C24  H27  single    0.930  0.020  1.080
 B4F  O6   H28  single    0.850  0.020  0.980
 B4F  C26  H29  single    0.930  0.020  1.080
 B4F  C30  H30  single    0.930  0.020  1.080
 B4F  C32  H31  single    0.930  0.020  1.080
 B4F  C33  H32  single    0.930  0.020  1.080

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
 B4F  N2   C1   N1   107.09  3.000
 B4F  N2   C1   O1   126.29  3.000
 B4F  N1   C1   O1   126.61  3.000
 B4F  H1   N1   C3   123.35  3.000
 B4F  H1   N1   C1   122.28  3.000
 B4F  C3   N1   C1   114.13  3.000
 B4F  H2   N2   C2   122.11  3.000
 B4F  H2   N2   C1   120.29  3.000
 B4F  C2   N2   C1   113.51  3.000
 B4F  H3   C2   C5   109.16  3.000
 B4F  H3   C2   C3   111.76  3.000
 B4F  C5   C2   C3   108.75  3.000
 B4F  H3   C2   N2   111.10  3.000
 B4F  C5   C2   N2   113.28  3.000
 B4F  C3   C2   N2   102.67  3.000
 B4F  H4   C3   C4   109.61  3.000
 B4F  H4   C3   C2   111.88  3.000
 B4F  C4   C3   C2   108.38  3.000
 B4F  H4   C3   N1   111.25  3.000
 B4F  C2   C3   N1   102.41  3.000
 B4F  C4   C3   N1   113.14  3.000
 B4F  H6   C4   H5   108.38  3.000
 B4F  H6   C4   S1   109.50  3.000
 B4F  H5   C4   S1   111.00  3.000
 B4F  H6   C4   C3   109.55  3.000
 B4F  H5   C4   C3   112.44  3.000
 B4F  S1   C4   C3   105.93  3.000
 B4F  C5   S1   C4    88.59  3.000
 B4F  H7   C5   C6   109.12  3.000
 B4F  H7   C5   S1   106.97  3.000
 B4F  C6   C5   S1   113.18  3.000
 B4F  H7   C5   C2   108.31  3.000
 B4F  C6   C5   C2   114.34  3.000
 B4F  S1   C5   C2   104.54  3.000
 B4F  H9   C6   H8   106.50  3.000
 B4F  H9   C6   C7   108.77  3.000
 B4F  H8   C6   C7   110.31  3.000
 B4F  H9   C6   C5   107.72  3.000
 B4F  H8   C6   C5   109.72  3.000
 B4F  C7   C6   C5   113.54  3.000
 B4F  H11  C7   H10  105.93  3.000
 B4F  H11  C7   C8   109.27  3.000
 B4F  H10  C7   C8   110.06  3.000
 B4F  H11  C7   C6   110.16  3.000
 B4F  H10  C7   C6   108.64  3.000
 B4F  C8   C7   C6   112.57  3.000
 B4F  H13  C8   H12  106.35  3.000
 B4F  H13  C8   C9   109.14  3.000
 B4F  H12  C8   C9   108.73  3.000
 B4F  H13  C8   C7   110.00  3.000
 B4F  H12  C8   C7   109.66  3.000
 B4F  C9   C8   C7   112.74  3.000
 B4F  H15  C9   H14  106.59  3.000
 B4F  H15  C9   C10  107.44  3.000
 B4F  H14  C9   C10  111.38  3.000
 B4F  H15  C9   C8   109.72  3.000
 B4F  H14  C9   C8   110.06  3.000
 B4F  C10  C9   C8   111.49  3.000
 B4F  N3   C10  O2   122.39  3.000
 B4F  O2   C10  C9   121.81  3.000
 B4F  N3   C10  C9   115.80  3.000
 B4F  H16  N3   C11  117.83  3.000
 B4F  H16  N3   C10  118.67  3.000
 B4F  C11  N3   C10  123.40  3.000
 B4F  H18  C11  H17  106.86  3.000
 B4F  H18  C11  C12  108.80  3.000
 B4F  H17  C11  C12  110.03  3.000
 B4F  H18  C11  N3   110.23  3.000
 B4F  H17  C11  N3   107.53  3.000
 B4F  C12  C11  N3   113.21  3.000
 B4F  H20  C12  H19  107.59  3.000
 B4F  H20  C12  N4   108.50  3.000
 B4F  H19  C12  N4   110.72  3.000
 B4F  H20  C12  C11  110.33  3.000
 B4F  H19  C12  C11  108.86  3.000
 B4F  N4   C12  C11  110.79  3.000
 B4F  H21  N4   C13  118.46  3.000
 B4F  H21  N4   C12  117.04  3.000
 B4F  C13  N4   C12  124.48  3.000
 B4F  C14  C13  O3   120.80  3.000
 B4F  C14  C13  N4   115.16  3.000
 B4F  O3   C13  N4   124.03  3.000
 B4F  C16  C14  C15  119.04  3.000
 B4F  C15  C14  C13  119.00  3.000
 B4F  C16  C14  C13  121.88  3.000
 B4F  H22  C15  C19  119.39  3.000
 B4F  H22  C15  C14  119.46  3.000
 B4F  C19  C15  C14  121.15  3.000
 B4F  H23  C16  C17  118.65  3.000
 B4F  H23  C16  C14  121.06  3.000
 B4F  C17  C16  C14  120.28  3.000
 B4F  H24  C17  C18  119.57  3.000
 B4F  H24  C17  C16  119.55  3.000
 B4F  C18  C17  C16  120.88  3.000
 B4F  C21  C18  C19  124.13  3.000
 B4F  C21  C18  C17  116.77  3.000
 B4F  C19  C18  C17  119.05  3.000
 B4F  C20  C19  C18  123.65  3.000
 B4F  C20  C19  C15  116.77  3.000
 B4F  C18  C19  C15  119.58  3.000
 B4F  O5   C20  O4   123.88  3.000
 B4F  O4   C20  C19  112.96  3.000
 B4F  O5   C20  C19  123.14  3.000
 B4F  H25  O4   C20  110.45  3.000
 B4F  C29  C21  C22  119.65  3.000
 B4F  C29  C21  C18  121.00  3.000
 B4F  C22  C21  C18  119.24  3.000
 B4F  C27  C22  C23  117.52  3.000
 B4F  C27  C22  C21  118.42  3.000
 B4F  C23  C22  C21  124.05  3.000
 B4F  H26  C23  C24  119.43  3.000
 B4F  H26  C23  C22  119.14  3.000
 B4F  C24  C23  C22  121.43  3.000
 B4F  H27  C24  C25  119.68  3.000
 B4F  H27  C24  C23  120.63  3.000
 B4F  C25  C24  C23  119.69  3.000
 B4F  C26  C25  O6   122.46  3.000
 B4F  C26  C25  C24  120.38  3.000
 B4F  O6   C25  C24  117.16  3.000
 B4F  H28  O6   C25  111.25  3.000
 B4F  H29  C26  C27  119.97  3.000
 B4F  H29  C26  C25  121.18  3.000
 B4F  C27  C26  C25  118.85  3.000
 B4F  O7   C27  C26  116.88  3.000
 B4F  O7   C27  C22  121.00  3.000
 B4F  C26  C27  C22  122.12  3.000
 B4F  C28  O7   C27  122.09  3.000
 B4F  C30  C28  C29  122.81  3.000
 B4F  C30  C28  O7   117.80  3.000
 B4F  C29  C28  O7   119.38  3.000
 B4F  C33  C29  C28  116.51  3.000
 B4F  C28  C29  C21  119.43  3.000
 B4F  C33  C29  C21  124.06  3.000
 B4F  H30  C30  C31  118.94  3.000
 B4F  H30  C30  C28  120.13  3.000
 B4F  C31  C30  C28  120.93  3.000
 B4F  C32  C31  O8   121.41  3.000
 B4F  O8   C31  C30  122.57  3.000
 B4F  C32  C31  C30  116.02  3.000
 B4F  H31  C32  C33  120.26  3.000
 B4F  H31  C32  C31  117.62  3.000
 B4F  C33  C32  C31  122.12  3.000
 B4F  H32  C33  C32  119.86  3.000
 B4F  H32  C33  C29  118.54  3.000
 B4F  C32  C33  C29  121.60  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
 B4F  CONST_01  C18  C17  C16  C14     0.00   0.0  0
 B4F  CONST_02  C18  C19  C15  C14     0.00   0.0  0
 B4F  CONST_03  C17  C16  C14  C15     0.00   0.0  0
 B4F  CONST_04  C17  C18  C19  C15     0.00   0.0  0
 B4F  CONST_05  C19  C15  C14  C16     0.00   0.0  0
 B4F  CONST_06  C19  C18  C17  C16     0.00   0.0  0
 B4F  CONST_07  C25  C24  C23  C22     0.00   0.0  0
 B4F  CONST_08  C25  C26  C27  C22     0.00   0.0  0
 B4F  CONST_09  C26  C25  C24  C23     0.00   0.0  0
 B4F  CONST_10  C26  C27  C22  C23     0.00   0.0  0
 B4F  CONST_11  C27  C22  C23  C24     0.00   0.0  0
 B4F  CONST_12  C27  C26  C25  C24     0.00   0.0  0
 B4F  CONST_13  C21  C18  C19  C15   180.00   0.0  0
 B4F  CONST_14  C21  C18  C17  C16   180.00   0.0  0
 B4F  CONST_15  C2   N2   C1   N1      0.00   0.0  0
 B4F  CONST_16  C3   N1   C1   N2      0.00   0.0  0
 B4F  CONST_17  C17  C16  C14  C13   180.00   0.0  0
 B4F  CONST_18  C19  C15  C14  C13   180.00   0.0  0
 B4F  CONST_19  C20  C19  C15  C14   180.00   0.0  0
 B4F  CONST_20  C20  C19  C18  C17   180.00   0.0  0
 B4F  CONST_21  C21  C18  C19  C20     0.00   0.0  0
 B4F  CONST_22  O6   C25  C24  C23   180.00   0.0  0
 B4F  CONST_23  C27  C26  C25  O6    180.00   0.0  0
 B4F  CONST_24  C3   N1   C1   O1    180.00   0.0  0
 B4F  CONST_25  C2   N2   C1   O1    180.00   0.0  0
 B4F  CONST_26  H24  C17  C16  C14   180.00   0.0  0
 B4F  CONST_27  H23  C16  C14  C15   180.00   0.0  0
 B4F  CONST_28  H22  C15  C14  C16   180.00   0.0  0
 B4F  CONST_29  H26  C23  C22  C21     0.00   0.0  0
 B4F  CONST_30  H27  C24  C23  C22   180.00   0.0  0
 B4F  CONST_31  H29  C26  C27  C22   180.00   0.0  0
 B4F  CONST_33  H1   N1   C1   N2    180.00   0.0  0
 B4F  CONST_34  C14  C13  N4   C12   180.00   0.0  0
 B4F  CONST_35  H21  N4   C13  C14     0.00   0.0  0
 B4F  CONST_36  H25  O4   C20  C19   180.00   0.0  0
 B4F  CONST_37  C11  N3   C10  C9    180.00   0.0  0
 B4F  CONST_38  C11  N3   C10  O2      0.00   0.0  0
 B4F  CONST_39  O3   C13  N4   C12     0.00   0.0  0
 B4F  CONST_40  H16  N3   C10  C9      0.00   0.0  0
 B4F  Var_01    C33  C29  C21  C18     2.50   0.0  0
 B4F  Var_02    C31  C30  C28  O7    179.65   0.0  0
 B4F  Var_03    C22  C21  C18  C17   -77.10  30.0  2
 B4F  Var_04    H5   C4   S1   C5    165.40  30.0  1
 B4F  Var_05    C16  C14  C13  N4    -34.65  30.0  2
 B4F  Var_06    O5   C20  C19  C15   -22.36  30.0  2
 B4F  Var_07    C8   C7   C6   C5   -176.52  30.0  3
 B4F  Var_08    C9   C8   C7   C6    173.78  30.0  3
 B4F  Var_09    C10  C9   C8   C7    -66.51  30.0  3
 B4F  Var_10    N3   C10  C9   C8    127.70  30.0  3
 B4F  Var_11    C12  C11  N3   C10    78.33  30.0  3
 B4F  Var_12    N4   C12  C11  N3     55.31  30.0  3
 B4F  Var_13    C13  N4   C12  C11  -128.31  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
 B4F  chir_01  C2  C3  N2  C5  positiv
 B4F  chir_02  C3  N1  C2  C4  positiv
 B4F  chir_03  C5  S1  C6  C2  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
 B4F  plan-1  C13  0.020
 B4F  plan-1  C14  0.020
 B4F  plan-1  C15  0.020
 B4F  plan-1  C16  0.020
 B4F  plan-1  C17  0.020
 B4F  plan-1  C18  0.020
 B4F  plan-1  C19  0.020
 B4F  plan-1  C20  0.020
 B4F  plan-1  C21  0.020
 B4F  plan-1  H22  0.020
 B4F  plan-1  H23  0.020
 B4F  plan-1  H24  0.020
 B4F  plan-2  C19  0.020
 B4F  plan-2  C20  0.020
 B4F  plan-2  O4   0.020
 B4F  plan-2  O5   0.020
 B4F  plan-2  H25  0.020
 B4F  plan-3  C18  0.020
 B4F  plan-3  C21  0.020
 B4F  plan-3  C22  0.020
 B4F  plan-3  C23  0.020
 B4F  plan-3  C24  0.020
 B4F  plan-3  C25  0.020
 B4F  plan-3  O6   0.020
 B4F  plan-3  C26  0.020
 B4F  plan-3  C27  0.020
 B4F  plan-3  O7   0.020
 B4F  plan-3  C28  0.020
 B4F  plan-3  C29  0.020
 B4F  plan-3  C30  0.020
 B4F  plan-3  C31  0.020
 B4F  plan-3  O8   0.020
 B4F  plan-3  C32  0.020
 B4F  plan-3  C33  0.020
 B4F  plan-3  H26  0.020
 B4F  plan-3  H27  0.020
 B4F  plan-3  H29  0.020
 B4F  plan-3  H30  0.020
 B4F  plan-3  H31  0.020
 B4F  plan-3  H32  0.020
 B4F  plan-4  C9   0.020
 B4F  plan-4  C10  0.020
 B4F  plan-4  O2   0.020
 B4F  plan-4  N3   0.020
 B4F  plan-4  C11  0.020
 B4F  plan-4  H16  0.020
 B4F  plan-5  C12  0.020
 B4F  plan-5  N4   0.020
 B4F  plan-5  C13  0.020
 B4F  plan-5  O3   0.020
 B4F  plan-5  C14  0.020
 B4F  plan-5  H21  0.020
 B4F  plan-6  O1   0.020
 B4F  plan-6  C1   0.020
 B4F  plan-6  N1   0.020
 B4F  plan-6  N2   0.020
 B4F  plan-6  C2   0.020
 B4F  plan-6  C3   0.020
 B4F  plan-6  H1   0.020
 B4F  plan-6  H2   0.020

