# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 24 14:02:45 2020
#   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  77  46  .  2021-08-06  2021-08-06  
;
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  -0.529  -12.8291  -3.3333  -0.5768
 B4F  C1   C  CR5    0   0.641  -12.6771  -2.1226  -0.6359
 B4F  N1   N  NR15   0  -0.660  -13.5486  -1.1776  -0.2009
 B4F  N2   N  NR15   0  -0.656  -11.6058  -1.4696  -1.1640
 B4F  C2   C  CR15   0  -0.065  -11.7455  -0.0353  -1.1510
 B4F  C3   C  CR15   0  -0.045  -13.0667   0.1706  -0.3514
 B4F  C4   C  CH2    0  -0.570  -12.7376   0.8586   0.9788
 B4F  S1   S  S2     0  -0.024  -11.0166   0.4442   1.3589
 B4F  C5   C  CH1    0  -0.360  -10.6076   0.6715  -0.4038
 B4F  C6   C  CH2    0  -0.421   -9.2171   0.1822  -0.7619
 B4F  C7   C  CH2    0  -0.420   -8.1012   0.9354  -0.0487
 B4F  C8   C  CH2    0  -0.417   -6.7192   0.4814  -0.4993
 B4F  C9   C  CH2    0  -0.578   -5.6085   1.2105   0.2461
 B4F  C10  C  C      0   0.560   -4.2252   0.8053  -0.2149
 B4F  O2   O  O      0  -0.504   -3.9552   0.6353  -1.3966
 B4F  N3   N  NH1    0  -0.637   -3.3168   0.6540   0.7654
 B4F  C11  C  CH2    0  -0.298   -1.9253   0.3575   0.5265
 B4F  C12  C  CH2    0  -0.297   -1.1119   1.6182   0.2247
 B4F  N4   N  NH1    0  -0.657    0.2886   1.3260   0.0260
 B4F  C13  C  C      0   0.547    1.1456   1.1635   1.0468
 B4F  O3   O  O      0  -0.488    0.8104   1.3119   2.2149
 B4F  C14  C  CR6    0  -0.015    2.5575   0.8086   0.6939
 B4F  C15  C  CR16   0  -0.317    3.5374   1.0148   1.6581
 B4F  C16  C  CR16   0  -0.295    2.9278   0.2603  -0.5319
 B4F  C17  C  CR16   0  -0.257    4.2525  -0.0564  -0.7798
 B4F  C18  C  CR6    0  -0.056    5.2275   0.1654   0.1886
 B4F  C19  C  CR6    0  -0.089    4.8698   0.7060   1.4231
 B4F  C20  C  C      0   0.411    5.9218   0.9494   2.4939
 B4F  O4   O  OC    -1  -0.575    5.5342   1.4327   3.5706
 B4F  O5   O  O      0  -0.561    7.0836   0.6313   2.1776
 B4F  C21  C  CR6    0   0.312    6.6183  -0.2189  -0.1506
 B4F  C22  C  CR66   0   0.007    7.0771  -1.5360   0.1614
 B4F  C23  C  CR16   0  -0.319    6.3424  -2.4625   0.9183
 B4F  C24  C  CR16   0  -0.334    6.8346  -3.7117   1.1953
 B4F  C25  C  CR6    0   0.379    8.1025  -4.0832   0.7163
 B4F  O6   O  OH1    0  -0.612    8.5325  -5.3114   1.0174
 B4F  C26  C  CR16   0  -0.482    8.8545  -3.1928  -0.0366
 B4F  C27  C  CR66   0   0.375    8.3352  -1.9346  -0.3004
 B4F  O7   O  O      0  -0.475    9.1024  -1.1072  -1.0309
 B4F  C28  C  CR6    0   0.419    8.6898   0.1329  -1.3689
 B4F  C29  C  CR6    0  -0.071    7.4041   0.5906  -0.9351
 B4F  C30  C  C1     0  -0.547    9.5274   0.8940  -2.1222
 B4F  C31  C  C      0   0.373    9.1575   2.2281  -2.5242
 B4F  O8   O  O      0  -0.511    9.8944   2.9456  -3.2118
 B4F  C32  C  C1     0  -0.397    7.8470   2.6905  -2.0730
 B4F  C33  C  C1     0  -0.282    7.0318   1.9166  -1.3283
 B4F  H1   H  HNR5   0   0.399  -14.3264  -1.4117   0.3931
 B4F  H2   H  HNR5   0   0.399  -10.9957  -1.9390  -1.8118
 B4F  H3   H  HCR5   0   0.281  -11.8168   0.3640  -2.1668
 B4F  H4   H  HCR5   0   0.278  -13.7831   0.7817  -0.9046
 B4F  H5   H  HCH2   0   0.275  -12.8410   1.9401   0.8774
 B4F  H6   H  HCH2   0   0.289  -13.3935   0.5313   1.7851
 B4F  H7   H  HCH1   0   0.275  -10.6796   1.7426  -0.6227
 B4F  H8   H  HCH2   0   0.232   -9.1337  -0.8867  -0.5480
 B4F  H9   H  HCH2   0   0.240   -9.0924   0.2946  -1.8447
 B4F  H10  H  HCH2   0   0.222   -8.2105   2.0101  -0.2277
 B4F  H11  H  HCH2   0   0.222   -8.1924   0.7958   1.0333
 B4F  H12  H  HCH2   0   0.227   -6.6214  -0.5966  -0.3385
 B4F  H13  H  HCH2   0   0.228   -6.6124   0.6466  -1.5736
 B4F  H14  H  HCH2   0   0.266   -5.7031   2.2892   0.0802
 B4F  H15  H  HCH2   0   0.248   -5.7167   1.0576   1.3230
 B4F  H16  H  HNH1   0   0.402   -3.5968   0.8451   1.7130
 B4F  H17  H  HCH2   0   0.258   -1.5308  -0.1320   1.4166
 B4F  H18  H  HCH2   0   0.247   -1.8368  -0.3471  -0.3001
 B4F  H19  H  HCH2   0   0.259   -1.4850   2.0893  -0.6839
 B4F  H20  H  HCH2   0   0.247   -1.2266   2.3369   1.0368
 B4F  H21  H  HNH1   0   0.413    0.6092   1.2255  -0.9219
 B4F  H22  H  HCR6   0   0.253    3.2639   1.4304   2.6180
 B4F  H23  H  HCR6   0   0.261    2.2005   0.0495  -1.3050
 B4F  H24  H  HCR6   0   0.265    4.5287  -0.4871  -1.7339
 B4F  H26  H  HCR6   0   0.269    5.3657  -2.1854   1.2915
 B4F  H27  H  HCR6   0   0.279    6.2586  -4.4141   1.7828
 B4F  H28  H  HOH1   0   0.484    9.4079  -5.4754   0.6461
 B4F  H29  H  HCR6   0   0.297    9.8321  -3.4626  -0.4181
 B4F  H30  H  H      0   0.261   10.4878   0.5001  -2.4323
 B4F  H31  H  H      0   0.257    7.5434   3.6911  -2.3555
 B4F  H32  H  H      0   0.265    6.0704   2.2967  -1.0075

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    1.357  0.020  1.357
 B4F  N1   C3   single    1.440  0.020  1.440
 B4F  C4   S1   single    1.811  0.020  1.811
 B4F  C4   C3   single    1.533  0.020  1.533
 B4F  C1   N2   single    1.361  0.020  1.361
 B4F  S1   C5   single    1.824  0.020  1.824
 B4F  C3   C2   single    1.558  0.020  1.558
 B4F  N2   C2   single    1.441  0.020  1.441
 B4F  C2   C5   single    1.534  0.020  1.534
 B4F  C5   C6   single    1.517  0.020  1.517
 B4F  C6   C7   single    1.524  0.020  1.524
 B4F  C7   C8   single    1.523  0.020  1.523
 B4F  C8   C9   single    1.523  0.020  1.523
 B4F  C9   C10  single    1.513  0.020  1.513
 B4F  N3   C10  single    1.345  0.020  1.345
 B4F  N3   C11  single    1.443  0.020  1.443
 B4F  C10  O2   double    1.224  0.020  1.224
 B4F  C11  C12  single    1.530  0.020  1.530
 B4F  C12  N4   single    1.444  0.020  1.444
 B4F  N4   C13  single    1.343  0.020  1.343
 B4F  C13  O3   double    1.224  0.020  1.224
 B4F  C13  C14  single    1.498  0.020  1.498
 B4F  C16  C14  aromatic  1.393  0.020  1.393
 B4F  C16  C17  aromatic  1.384  0.020  1.384
 B4F  C14  C15  aromatic  1.390  0.020  1.390
 B4F  C17  C18  aromatic  1.392  0.020  1.392
 B4F  C24  C23  aromatic  1.371  0.020  1.371
 B4F  C24  C25  aromatic  1.405  0.020  1.405
 B4F  C23  C22  aromatic  1.404  0.020  1.404
 B4F  O6   C25  single    1.336  0.020  1.336
 B4F  C15  C19  aromatic  1.388  0.020  1.388
 B4F  C18  C19  aromatic  1.394  0.020  1.394
 B4F  C18  C21  single    1.482  0.020  1.482
 B4F  C25  C26  aromatic  1.388  0.020  1.388
 B4F  C22  C21  single    1.429  0.020  1.429
 B4F  C22  C27  aromatic  1.398  0.020  1.398
 B4F  C19  C20  single    1.521  0.020  1.521
 B4F  C21  C29  double    1.374  0.020  1.374
 B4F  C26  C27  aromatic  1.386  0.020  1.386
 B4F  C27  O7   single    1.344  0.020  1.344
 B4F  C29  C33  single    1.432  0.020  1.432
 B4F  C29  C28  single    1.432  0.020  1.432
 B4F  C20  O5   deloc     1.245  0.020  1.245
 B4F  C20  O4   deloc     1.242  0.020  1.242
 B4F  C33  C32  double    1.348  0.020  1.348
 B4F  O7   C28  single    1.350  0.020  1.350
 B4F  C28  C30  double    1.360  0.020  1.360
 B4F  C32  C31  single    1.461  0.020  1.461
 B4F  C30  C31  single    1.442  0.020  1.442
 B4F  C31  O8   double    1.237  0.020  1.237
 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  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   107.20  3.000
 B4F  N2   C1   O1   126.31  3.000
 B4F  N1   C1   O1   126.49  3.000
 B4F  H1   N1   C3   122.57  3.000
 B4F  H1   N1   C1   121.57  3.000
 B4F  C3   N1   C1   113.80  3.000
 B4F  H2   N2   C2   121.93  3.000
 B4F  H2   N2   C1   120.21  3.000
 B4F  C2   N2   C1   113.43  3.000
 B4F  H3   C2   C5   109.42  3.000
 B4F  H3   C2   C3   111.90  3.000
 B4F  C5   C2   C3   108.56  3.000
 B4F  H3   C2   N2   111.18  3.000
 B4F  C5   C2   N2   113.02  3.000
 B4F  C3   C2   N2   102.62  3.000
 B4F  H4   C3   C4   109.22  3.000
 B4F  H4   C3   C2   111.74  3.000
 B4F  C4   C3   C2   108.82  3.000
 B4F  H4   C3   N1   110.94  3.000
 B4F  C2   C3   N1   102.34  3.000
 B4F  C4   C3   N1   113.66  3.000
 B4F  H6   C4   H5   108.02  3.000
 B4F  H6   C4   S1   110.37  3.000
 B4F  H5   C4   S1   109.66  3.000
 B4F  H6   C4   C3   112.21  3.000
 B4F  H5   C4   C3   110.10  3.000
 B4F  S1   C4   C3   106.47  3.000
 B4F  C5   S1   C4    88.96  3.000
 B4F  H7   C5   C6   109.17  3.000
 B4F  H7   C5   S1   107.47  3.000
 B4F  C6   C5   S1   113.18  3.000
 B4F  H7   C5   C2   107.72  3.000
 B4F  C6   C5   C2   114.61  3.000
 B4F  S1   C5   C2   104.30  3.000
 B4F  H9   C6   H8   106.56  3.000
 B4F  H9   C6   C7   109.18  3.000
 B4F  H8   C6   C7   109.63  3.000
 B4F  H9   C6   C5   107.73  3.000
 B4F  H8   C6   C5   109.82  3.000
 B4F  C7   C6   C5   113.67  3.000
 B4F  H11  C7   H10  106.17  3.000
 B4F  H11  C7   C8   109.27  3.000
 B4F  H10  C7   C8   109.56  3.000
 B4F  H11  C7   C6   109.79  3.000
 B4F  H10  C7   C6   109.61  3.000
 B4F  C8   C7   C6   112.26  3.000
 B4F  H13  C8   H12  106.54  3.000
 B4F  H13  C8   C9   109.73  3.000
 B4F  H12  C8   C9   109.54  3.000
 B4F  H13  C8   C7   109.55  3.000
 B4F  H12  C8   C7   109.35  3.000
 B4F  C9   C8   C7   111.97  3.000
 B4F  H15  C9   H14  106.16  3.000
 B4F  H15  C9   C10  110.68  3.000
 B4F  H14  C9   C10  107.24  3.000
 B4F  H15  C9   C8   110.06  3.000
 B4F  H14  C9   C8   109.53  3.000
 B4F  C10  C9   C8   112.91  3.000
 B4F  N3   C10  O2   122.62  3.000
 B4F  O2   C10  C9   122.20  3.000
 B4F  N3   C10  C9   115.18  3.000
 B4F  H16  N3   C11  117.60  3.000
 B4F  H16  N3   C10  118.48  3.000
 B4F  C11  N3   C10  123.63  3.000
 B4F  H18  C11  H17  107.45  3.000
 B4F  H18  C11  C12  109.87  3.000
 B4F  H17  C11  C12  109.80  3.000
 B4F  H18  C11  N3   109.68  3.000
 B4F  H17  C11  N3   107.83  3.000
 B4F  C12  C11  N3   112.08  3.000
 B4F  H20  C12  H19  107.46  3.000
 B4F  H20  C12  N4   109.74  3.000
 B4F  H19  C12  N4   107.75  3.000
 B4F  H20  C12  C11  109.89  3.000
 B4F  H19  C12  C11  109.80  3.000
 B4F  N4   C12  C11  112.07  3.000
 B4F  H21  N4   C13  120.07  3.000
 B4F  H21  N4   C12  117.32  3.000
 B4F  C13  N4   C12  122.60  3.000
 B4F  C14  C13  O3   120.77  3.000
 B4F  C14  C13  N4   116.82  3.000
 B4F  O3   C13  N4   122.41  3.000
 B4F  C16  C14  C15  118.78  3.000
 B4F  C15  C14  C13  117.76  3.000
 B4F  C16  C14  C13  123.44  3.000
 B4F  H22  C15  C19  118.61  3.000
 B4F  H22  C15  C14  119.64  3.000
 B4F  C19  C15  C14  121.76  3.000
 B4F  H23  C16  C17  118.08  3.000
 B4F  H23  C16  C14  121.78  3.000
 B4F  C17  C16  C14  120.13  3.000
 B4F  H24  C17  C18  119.86  3.000
 B4F  H24  C17  C16  119.53  3.000
 B4F  C18  C17  C16  120.61  3.000
 B4F  C21  C18  C19  122.94  3.000
 B4F  C21  C18  C17  117.17  3.000
 B4F  C19  C18  C17  119.87  3.000
 B4F  C20  C19  C18  120.53  3.000
 B4F  C20  C19  C15  120.62  3.000
 B4F  C18  C19  C15  118.85  3.000
 B4F  O5   C20  O4   127.63  3.000
 B4F  O4   C20  C19  117.18  3.000
 B4F  O5   C20  C19  115.19  3.000
 B4F  C29  C21  C22  118.95  3.000
 B4F  C29  C21  C18  120.96  3.000
 B4F  C22  C21  C18  119.35  3.000
 B4F  C27  C22  C23  117.44  3.000
 B4F  C27  C22  C21  118.65  3.000
 B4F  C23  C22  C21  123.91  3.000
 B4F  H26  C23  C24  119.20  3.000
 B4F  H26  C23  C22  119.31  3.000
 B4F  C24  C23  C22  121.49  3.000
 B4F  H27  C24  C25  119.59  3.000
 B4F  H27  C24  C23  120.68  3.000
 B4F  C25  C24  C23  119.73  3.000
 B4F  C26  C25  O6   122.55  3.000
 B4F  C26  C25  C24  120.28  3.000
 B4F  O6   C25  C24  117.17  3.000
 B4F  H28  O6   C25  111.20  3.000
 B4F  H29  C26  C27  119.80  3.000
 B4F  H29  C26  C25  121.35  3.000
 B4F  C27  C26  C25  118.86  3.000
 B4F  O7   C27  C26  116.63  3.000
 B4F  O7   C27  C22  121.17  3.000
 B4F  C26  C27  C22  122.20  3.000
 B4F  C28  O7   C27  121.81  3.000
 B4F  C30  C28  C29  122.82  3.000
 B4F  C30  C28  O7   117.69  3.000
 B4F  C29  C28  O7   119.48  3.000
 B4F  C33  C29  C28  116.49  3.000
 B4F  C28  C29  C21  119.87  3.000
 B4F  C33  C29  C21  123.61  3.000
 B4F  H30  C30  C31  118.95  3.000
 B4F  H30  C30  C28  120.08  3.000
 B4F  C31  C30  C28  120.97  3.000
 B4F  C32  C31  O8   121.49  3.000
 B4F  O8   C31  C30  122.61  3.000
 B4F  C32  C31  C30  115.91  3.000
 B4F  H31  C32  C33  120.32  3.000
 B4F  H31  C32  C31  117.59  3.000
 B4F  C33  C32  C31  122.08  3.000
 B4F  H32  C33  C32  119.94  3.000
 B4F  H32  C33  C29  118.34  3.000
 B4F  C32  C33  C29  121.73  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  C11  N3   C10  C9    180.00   0.0  0
 B4F  CONST_37  C11  N3   C10  O2      0.00   0.0  0
 B4F  CONST_38  O3   C13  N4   C12     0.00   0.0  0
 B4F  CONST_39  H16  N3   C10  C9      0.00   0.0  0
 B4F  Var_01    C22  C21  C18  C17   -90.44  30.0  2
 B4F  Var_02    C23  C22  C21  C18    -7.77  30.0  1
 B4F  Var_03    C33  C29  C21  C18     8.76  30.0  1
 B4F  Var_04    C29  C28  O7   C27     0.36  30.0  1
 B4F  Var_05    H5   C4   S1   C5    -78.61  30.0  1
 B4F  Var_06    C16  C14  C13  N4    -19.87  30.0  2
 B4F  Var_07    O5   C20  C19  C15   179.74  30.0  2
 B4F  Var_08    C8   C7   C6   C5   -176.24  30.0  3
 B4F  Var_09    C9   C8   C7   C6   -178.38  30.0  3
 B4F  Var_10    C10  C9   C8   C7   -178.27  30.0  3
 B4F  Var_11    N3   C10  C9   C8   -139.04  30.0  3
 B4F  Var_12    C12  C11  N3   C10    83.62  30.0  3
 B4F  Var_13    N4   C12  C11  N3    178.22  30.0  3
 B4F  Var_14    C13  N4   C12  C11   -81.69  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-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  H26  0.020
 B4F  plan-3  H27  0.020
 B4F  plan-3  H29  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  C21  0.020
 B4F  plan-6  O7   0.020
 B4F  plan-6  C28  0.020
 B4F  plan-6  C29  0.020
 B4F  plan-6  C30  0.020
 B4F  plan-6  C31  0.020
 B4F  plan-6  O8   0.020
 B4F  plan-6  C32  0.020
 B4F  plan-6  C33  0.020
 B4F  plan-6  H30  0.020
 B4F  plan-6  H31  0.020
 B4F  plan-6  H32  0.020
 B4F  plan-7  O1   0.020
 B4F  plan-7  C1   0.020
 B4F  plan-7  N1   0.020
 B4F  plan-7  N2   0.020
 B4F  plan-7  C2   0.020
 B4F  plan-7  C3   0.020
 B4F  plan-7  H1   0.020
 B4F  plan-7  H2   0.020

