# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 16:49:22 2021
#   Inital geometry file: a 192 line input string
#   Ligand name: (3~{S},4~{R},8~{R},9~{R},10~{S})-~{N}-(4-cyclopropyloxyphenyl)-10-(methoxymethyl)-3,4-bis(oxidanyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC[C@@H]1[C@@H]([C@@H]2CN(C[C@@H](O)[C@@H](O)CN12)C(=O)Nc3ccc(OC4CC4)cc3)c5ccc(cc5)C#Cc6ccccc6
#
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
 FB9  FB9  (3~{S},4~{R},8~{R},9~{R},10~{S})-~{N}-(4-cyclopropyloxyphenyl)-10-(methoxymethyl)-3,4-bis(oxidanyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide  ligand  79  42  .  2022-07-25  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FB9
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
 FB9  O3   O  O     0  -0.534  20.9092   1.3060  24.0120
 FB9  C10  C  C     0   0.713  22.0283   1.0170  24.4206
 FB9  N2   N  NH1   0  -0.814  22.4841  -0.2781  24.4339
 FB9  C11  C  CR6   0   0.343  21.7440  -1.3533  23.9215
 FB9  C19  C  CR16  0  -0.326  22.3753  -2.2781  23.0980
 FB9  C18  C  CR16  0  -0.355  21.7047  -3.3923  22.6075
 FB9  C14  C  CR6   0   0.363  20.3658  -3.5858  22.9251
 FB9  O4   O  O2    0  -0.474  19.6171  -4.6317  22.4964
 FB9  C15  C  CH1   0  -0.006  20.2140  -5.5522  21.6344
 FB9  C17  C  CH2   0  -0.512  20.3363  -5.2177  20.1847
 FB9  C16  C  CH2   0  -0.522  19.3112  -6.2127  20.6580
 FB9  C13  C  CR16  0  -0.349  19.7267  -2.6656  23.7550
 FB9  C12  C  CR16  0  -0.275  20.4058  -1.5700  24.2545
 FB9  N    N  NT    0  -0.483  22.8862   1.9436  24.9264
 FB9  C5   C  CH2   0  -0.334  22.4978   3.3379  24.9362
 FB9  C6   C  CH2   0  -0.371  24.1841   1.6380  25.5022
 FB9  C7   C  CH1   0   0.016  25.3343   1.2538  24.5575
 FB9  O1   O  OH1   0  -0.675  25.3562  -0.1523  24.3107
 FB9  C8   C  CH1   0  -0.004  25.3546   1.9151  23.1796
 FB9  O2   O  OH1   0  -0.661  24.2222   1.5914  22.4001
 FB9  C9   C  CH2   0  -0.296  25.5531   3.4224  23.1881
 FB9  N1   N  N     0  -0.440  24.7111   4.2283  24.0461
 FB9  C2   C  C     0  -0.040  24.7023   5.6574  23.7165
 FB9  C1   C  CH2   0  -0.167  25.7202   6.5476  24.3964
 FB9  O    O  O2    0  -0.483  27.0365   6.3306  23.9411
 FB9  C    C  CH3   0  -0.404  27.3280   6.9183  22.6972
 FB9  C4   C  C     0   0.002  23.2461   4.1861  23.9264
 FB9  C3   C  C     0  -0.424  23.2042   5.7317  24.0914
 FB9  C20  C  CR6   0   0.187  22.8519   6.3015  25.4340
 FB9  C25  C  CR16  0  -0.324  21.8486   7.2661  25.5172
 FB9  C24  C  CR16  0  -0.278  21.4899   7.8402  26.7257
 FB9  C23  C  CR6   0  -0.124  22.1362   7.4600  27.9038
 FB9  C22  C  CR16  0  -0.285  23.1410   6.4889  27.8335
 FB9  C21  C  CR16  0  -0.328  23.4872   5.9226  26.6212
 FB9  C26  C  CSP   0   0.141  21.7868   8.0474  29.1506
 FB9  C27  C  CSP   0   0.129  21.5041   8.5525  30.2110
 FB9  C28  C  CR6   0  -0.113  21.1746   9.1496  31.4596
 FB9  C33  C  CR16  0  -0.296  21.9301   8.8626  32.6019
 FB9  C32  C  CR16  0  -0.247  21.6086   9.4501  33.8147
 FB9  C31  C  CR16  0  -0.254  20.5341  10.3268  33.9058
 FB9  C30  C  CR16  0  -0.247  19.7788  10.6146  32.7753
 FB9  C29  C  CR16  0  -0.296  20.0935  10.0323  31.5582
 FB9  H18  H  HNH1  0   0.418  23.4886  -0.4257  24.4557
 FB9  H27  H  HCR6  0   0.256  23.4148  -2.1342  22.8263
 FB9  H26  H  HCR6  0   0.278  22.2402  -4.0839  21.9722
 FB9  H21  H  HCH1  0   0.258  21.0026  -6.1474  22.0893
 FB9  H25  H  HCH2  0   0.259  21.2079  -5.5767  19.6525
 FB9  H24  H  HCH2  0   0.264  19.9760  -4.2496  19.8601
 FB9  H23  H  HCH2  0   0.262  18.2736  -5.9037  20.6426
 FB9  H22  H  HCH2  0   0.260  19.4707  -7.2632  20.4540
 FB9  H20  H  HCR6  0   0.261  18.6876  -2.8189  24.0192
 FB9  H19  H  HCR6  0   0.260  19.8881  -0.8894  24.9145
 FB9  H11  H  HCH2  0   0.245  22.6604   3.7181  25.9454
 FB9  H10  H  HCH2  0   0.264  21.4312   3.4205  24.7376
 FB9  H12  H  HCH2  0   0.266  24.0828   0.8472  26.2546
 FB9  H13  H  HCH2  0   0.273  24.4935   2.5266  26.0479
 FB9  H3   H  HCH1  0   0.243  26.2627   1.5427  25.0650
 FB9  H14  H  HOH1  0   0.469  25.6705  -0.5993  25.1040
 FB9  H4   H  HCH1  0   0.239  26.2578   1.5287  22.6860
 FB9  H15  H  HOH1  0   0.448  24.2786   0.6640  22.1523
 FB9  H16  H  HCH2  0   0.244  26.5885   3.6125  23.4793
 FB9  H17  H  HCH2  0   0.209  25.4666   3.7450  22.1371
 FB9  H    H  H     0   0.232  24.7732   5.8014  22.6260
 FB9  H8   H  HCH2  0   0.204  25.4216   7.5966  24.2517
 FB9  H9   H  HCH2  0   0.228  25.7373   6.3620  25.4704
 FB9  H6   H  HCH3  0   0.235  28.3959   6.7986  22.5167
 FB9  H5   H  HCH3  0   0.206  26.7920   6.4522  21.8639
 FB9  H7   H  HCH3  0   0.207  27.0956   7.9899  22.6890
 FB9  H2   H  H     0   0.235  22.9191   3.9231  22.9116
 FB9  H1   H  H     0   0.264  22.5988   6.2281  23.3339
 FB9  H31  H  HCR6  0   0.259  21.3369   7.5788  24.6150
 FB9  H30  H  HCR6  0   0.260  20.7089   8.5881  26.7578
 FB9  H29  H  HCR6  0   0.260  23.6511   6.1787  28.7360
 FB9  H28  H  HCR6  0   0.272  24.2639   5.1688  26.6047
 FB9  H36  H  HCR6  0   0.261  22.7673   8.1807  32.5323
 FB9  H35  H  HCR6  0   0.264  22.2000   9.2234  34.6922
 FB9  H34  H  HCR6  0   0.264  20.2878  10.7855  34.8544
 FB9  H33  H  HCR6  0   0.264  18.9409  11.2960  32.8411
 FB9  H32  H  HCR6  0   0.261  19.5053  10.2565  30.6781

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
 FB9  C17  C16  single    1.505  0.020  1.505
 FB9  C17  C15  single    1.493  0.020  1.493
 FB9  O2   C8   single    1.412  0.020  1.412
 FB9  C16  C15  single    1.485  0.020  1.485
 FB9  C18  C19  aromatic  1.390  0.020  1.390
 FB9  C18  C14  aromatic  1.390  0.020  1.390
 FB9  C    O    single    1.406  0.020  1.406
 FB9  C19  C11  aromatic  1.390  0.020  1.390
 FB9  C15  O4   single    1.395  0.020  1.395
 FB9  O4   C14  single    1.356  0.020  1.356
 FB9  C8   C9   single    1.520  0.020  1.520
 FB9  C8   C7   single    1.529  0.020  1.529
 FB9  C14  C13  aromatic  1.394  0.020  1.394
 FB9  O1   C7   single    1.428  0.020  1.428
 FB9  O3   C10  double    1.226  0.020  1.226
 FB9  C2   C3   single    1.546  0.020  1.546
 FB9  C2   N1   single    1.467  0.020  1.467
 FB9  C2   C1   single    1.514  0.020  1.514
 FB9  C11  N2   single    1.402  0.020  1.402
 FB9  C11  C12  aromatic  1.396  0.020  1.396
 FB9  C9   N1   single    1.447  0.020  1.447
 FB9  C4   C3   single    1.555  0.020  1.555
 FB9  C4   N1   single    1.471  0.020  1.471
 FB9  C4   C5   single    1.516  0.020  1.516
 FB9  N2   C10  single    1.373  0.020  1.373
 FB9  C3   C20  single    1.500  0.020  1.500
 FB9  C10  N    single    1.360  0.020  1.360
 FB9  O    C1   single    1.410  0.020  1.410
 FB9  C7   C6   single    1.537  0.020  1.537
 FB9  C13  C12  aromatic  1.382  0.020  1.382
 FB9  N    C5   single    1.447  0.020  1.447
 FB9  N    C6   single    1.452  0.020  1.452
 FB9  C20  C25  aromatic  1.394  0.020  1.394
 FB9  C20  C21  aromatic  1.399  0.020  1.399
 FB9  C25  C24  aromatic  1.385  0.020  1.385
 FB9  C21  C22  aromatic  1.382  0.020  1.382
 FB9  C24  C23  aromatic  1.396  0.020  1.396
 FB9  C22  C23  aromatic  1.399  0.020  1.399
 FB9  C23  C26  single    1.422  0.020  1.422
 FB9  C26  C27  triple    1.208  0.020  1.208
 FB9  C27  C28  single    1.423  0.020  1.423
 FB9  C28  C29  aromatic  1.399  0.020  1.399
 FB9  C28  C33  aromatic  1.399  0.020  1.399
 FB9  C29  C30  aromatic  1.385  0.020  1.385
 FB9  C33  C32  aromatic  1.385  0.020  1.385
 FB9  C30  C31  aromatic  1.390  0.020  1.390
 FB9  C32  C31  aromatic  1.390  0.020  1.390
 FB9  N2   H18  single    0.890  0.020  1.040
 FB9  C19  H27  single    0.930  0.020  1.080
 FB9  C18  H26  single    0.930  0.020  1.080
 FB9  C15  H21  single    0.970  0.020  1.090
 FB9  C17  H25  single    0.970  0.020  1.090
 FB9  C17  H24  single    0.970  0.020  1.090
 FB9  C16  H23  single    0.970  0.020  1.090
 FB9  C16  H22  single    0.970  0.020  1.090
 FB9  C13  H20  single    0.930  0.020  1.080
 FB9  C12  H19  single    0.930  0.020  1.080
 FB9  C5   H11  single    0.970  0.020  1.090
 FB9  C5   H10  single    0.970  0.020  1.090
 FB9  C6   H12  single    0.970  0.020  1.090
 FB9  C6   H13  single    0.970  0.020  1.090
 FB9  C7   H3   single    0.970  0.020  1.090
 FB9  O1   H14  single    0.850  0.020  0.980
 FB9  C8   H4   single    0.970  0.020  1.090
 FB9  O2   H15  single    0.850  0.020  0.980
 FB9  C9   H16  single    0.970  0.020  1.090
 FB9  C9   H17  single    0.970  0.020  1.090
 FB9  C2   H    single    0.970  0.020  1.090
 FB9  C1   H8   single    0.970  0.020  1.090
 FB9  C1   H9   single    0.970  0.020  1.090
 FB9  C    H6   single    0.970  0.020  1.090
 FB9  C    H5   single    0.970  0.020  1.090
 FB9  C    H7   single    0.970  0.020  1.090
 FB9  C4   H2   single    0.970  0.020  1.090
 FB9  C3   H1   single    0.970  0.020  1.090
 FB9  C25  H31  single    0.930  0.020  1.080
 FB9  C24  H30  single    0.930  0.020  1.080
 FB9  C22  H29  single    0.930  0.020  1.080
 FB9  C21  H28  single    0.930  0.020  1.080
 FB9  C33  H36  single    0.930  0.020  1.080
 FB9  C32  H35  single    0.930  0.020  1.080
 FB9  C31  H34  single    0.930  0.020  1.080
 FB9  C30  H33  single    0.930  0.020  1.080
 FB9  C29  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
 FB9  N    C10  N2   115.44  3.000
 FB9  N    C10  O3   122.62  3.000
 FB9  N2   C10  O3   121.91  3.000
 FB9  H18  N2   C11  114.74  3.000
 FB9  H18  N2   C10  117.75  3.000
 FB9  C11  N2   C10  122.99  3.000
 FB9  C12  C11  C19  118.26  3.000
 FB9  C12  C11  N2   122.53  3.000
 FB9  C19  C11  N2   119.14  3.000
 FB9  H27  C19  C18  118.73  3.000
 FB9  H27  C19  C11  119.71  3.000
 FB9  C18  C19  C11  121.55  3.000
 FB9  H26  C18  C14  121.50  3.000
 FB9  H26  C18  C19  118.76  3.000
 FB9  C14  C18  C19  119.73  3.000
 FB9  C13  C14  O4   116.37  3.000
 FB9  C13  C14  C18  119.06  3.000
 FB9  O4   C14  C18  124.56  3.000
 FB9  C15  O4   C14  117.90  3.000
 FB9  H21  C15  C16  118.19  3.000
 FB9  H21  C15  C17  117.99  3.000
 FB9  C16  C15  C17   60.72  3.000
 FB9  H21  C15  O4   114.38  3.000
 FB9  C16  C15  O4   116.08  3.000
 FB9  C17  C15  O4   119.16  3.000
 FB9  H24  C17  H25  114.64  3.000
 FB9  H24  C17  C16  117.31  3.000
 FB9  H25  C17  C16  118.94  3.000
 FB9  H24  C17  C15  117.66  3.000
 FB9  H25  C17  C15  117.98  3.000
 FB9  C16  C17  C15   59.38  3.000
 FB9  H22  C16  H23  114.57  3.000
 FB9  H22  C16  C17  118.83  3.000
 FB9  H23  C16  C17  117.36  3.000
 FB9  H22  C16  C15  117.80  3.000
 FB9  H23  C16  C15  117.71  3.000
 FB9  C17  C16  C15   59.90  3.000
 FB9  H20  C13  C12  119.70  3.000
 FB9  H20  C13  C14  119.44  3.000
 FB9  C12  C13  C14  120.86  3.000
 FB9  H19  C12  C13  118.99  3.000
 FB9  H19  C12  C11  120.49  3.000
 FB9  C13  C12  C11  120.52  3.000
 FB9  C6   N    C5   116.09  3.000
 FB9  C6   N    C10  124.59  3.000
 FB9  C5   N    C10  119.31  3.000
 FB9  H10  C5   H11  106.77  3.000
 FB9  H10  C5   C4   108.65  3.000
 FB9  H11  C5   C4   110.35  3.000
 FB9  H10  C5   N    109.57  3.000
 FB9  H11  C5   N    107.58  3.000
 FB9  C4   C5   N    113.70  3.000
 FB9  H13  C6   H12  105.74  3.000
 FB9  H13  C6   C7   107.44  3.000
 FB9  H12  C6   C7   108.10  3.000
 FB9  H13  C6   N    106.33  3.000
 FB9  H12  C6   N    109.95  3.000
 FB9  C7   C6   N    118.53  3.000
 FB9  H3   C7   C8   106.97  3.000
 FB9  H3   C7   O1   109.05  3.000
 FB9  C8   C7   O1   105.67  3.000
 FB9  H3   C7   C6   106.45  3.000
 FB9  O1   C7   C6   111.34  3.000
 FB9  C8   C7   C6   117.12  3.000
 FB9  H14  O1   C7   108.64  3.000
 FB9  H4   C8   C9   104.10  3.000
 FB9  H4   C8   O2   109.29  3.000
 FB9  C9   C8   O2   109.57  3.000
 FB9  H4   C8   C7   105.28  3.000
 FB9  C9   C8   C7   115.19  3.000
 FB9  O2   C8   C7   112.81  3.000
 FB9  H15  O2   C8   108.44  3.000
 FB9  H17  C9   H16  106.11  3.000
 FB9  H17  C9   N1   110.88  3.000
 FB9  H16  C9   N1   107.25  3.000
 FB9  H17  C9   C8   105.93  3.000
 FB9  H16  C9   C8   107.33  3.000
 FB9  N1   C9   C8   118.65  3.000
 FB9  C4   N1   C2    90.21  3.000
 FB9  C4   N1   C9   121.02  3.000
 FB9  C2   N1   C9   114.38  3.000
 FB9  H    C2   C3   107.21  3.000
 FB9  H    C2   C1   108.93  3.000
 FB9  C3   C2   C1   120.96  3.000
 FB9  H    C2   N1   110.44  3.000
 FB9  C1   C2   N1   117.91  3.000
 FB9  C3   C2   N1    89.89  3.000
 FB9  H9   C1   H8   107.22  3.000
 FB9  H9   C1   O    106.10  3.000
 FB9  H8   C1   O    110.97  3.000
 FB9  H9   C1   C2   110.67  3.000
 FB9  H8   C1   C2   108.61  3.000
 FB9  O    C1   C2   113.10  3.000
 FB9  C    O    C1   114.51  3.000
 FB9  H7   C    H5   107.85  3.000
 FB9  H7   C    H6   108.29  3.000
 FB9  H5   C    H6   107.88  3.000
 FB9  H7   C    O    111.78  3.000
 FB9  H5   C    O    113.19  3.000
 FB9  H6   C    O    107.68  3.000
 FB9  H2   C4   C3   109.15  3.000
 FB9  H2   C4   N1   112.26  3.000
 FB9  C3   C4   N1    89.40  3.000
 FB9  H2   C4   C5   109.55  3.000
 FB9  N1   C4   C5   116.97  3.000
 FB9  C3   C4   C5   118.17  3.000
 FB9  H1   C3   C20  108.58  3.000
 FB9  H1   C3   C4   113.21  3.000
 FB9  C20  C3   C4   118.60  3.000
 FB9  H1   C3   C2   113.07  3.000
 FB9  C20  C3   C2   117.57  3.000
 FB9  C4   C3   C2    84.28  3.000
 FB9  C21  C20  C25  117.62  3.000
 FB9  C21  C20  C3   123.36  3.000
 FB9  C25  C20  C3   119.02  3.000
 FB9  H31  C25  C24  118.99  3.000
 FB9  H31  C25  C20  119.33  3.000
 FB9  C24  C25  C20  121.68  3.000
 FB9  H30  C24  C23  119.82  3.000
 FB9  H30  C24  C25  119.96  3.000
 FB9  C23  C24  C25  120.22  3.000
 FB9  C26  C23  C22  120.48  3.000
 FB9  C26  C23  C24  120.90  3.000
 FB9  C22  C23  C24  118.62  3.000
 FB9  H29  C22  C21  119.74  3.000
 FB9  H29  C22  C23  119.71  3.000
 FB9  C21  C22  C23  120.55  3.000
 FB9  H28  C21  C22  118.58  3.000
 FB9  H28  C21  C20  120.10  3.000
 FB9  C22  C21  C20  121.31  3.000
 FB9  C27  C26  C23  180.00  3.000
 FB9  C28  C27  C26  180.00  3.000
 FB9  C29  C28  C33  119.28  3.000
 FB9  C33  C28  C27  120.35  3.000
 FB9  C29  C28  C27  120.37  3.000
 FB9  H36  C33  C32  120.21  3.000
 FB9  H36  C33  C28  119.64  3.000
 FB9  C32  C33  C28  120.16  3.000
 FB9  H35  C32  C31  120.10  3.000
 FB9  H35  C32  C33  119.62  3.000
 FB9  C31  C32  C33  120.28  3.000
 FB9  H34  C31  C30  120.11  3.000
 FB9  H34  C31  C32  120.05  3.000
 FB9  C30  C31  C32  119.84  3.000
 FB9  H33  C30  C29  119.60  3.000
 FB9  H33  C30  C31  120.13  3.000
 FB9  C29  C30  C31  120.27  3.000
 FB9  H32  C29  C30  120.26  3.000
 FB9  H32  C29  C28  119.57  3.000
 FB9  C30  C29  C28  120.17  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
 FB9  CONST_01  C14  C18  C19  C11     0.00   0.0  0
 FB9  CONST_02  C14  C13  C12  C11     0.00   0.0  0
 FB9  CONST_03  C13  C14  C18  C19     0.00   0.0  0
 FB9  CONST_04  C13  C12  C11  C19     0.00   0.0  0
 FB9  CONST_05  C12  C11  C19  C18     0.00   0.0  0
 FB9  CONST_06  C12  C13  C14  C18     0.00   0.0  0
 FB9  CONST_07  C23  C24  C25  C20     0.00   0.0  0
 FB9  CONST_08  C23  C22  C21  C20     0.00   0.0  0
 FB9  CONST_09  C22  C21  C20  C25     0.00   0.0  0
 FB9  CONST_10  C22  C23  C24  C25     0.00   0.0  0
 FB9  CONST_11  C21  C20  C25  C24     0.00   0.0  0
 FB9  CONST_12  C21  C22  C23  C24     0.00   0.0  0
 FB9  CONST_13  C31  C30  C29  C28     0.00   0.0  0
 FB9  CONST_14  C31  C32  C33  C28     0.00   0.0  0
 FB9  CONST_15  C30  C29  C28  C33     0.00   0.0  0
 FB9  CONST_16  C30  C31  C32  C33     0.00   0.0  0
 FB9  CONST_17  C29  C28  C33  C32     0.00   0.0  0
 FB9  CONST_18  C29  C30  C31  C32     0.00   0.0  0
 FB9  CONST_19  C24  C25  C20  C3    180.00   0.0  0
 FB9  CONST_20  C22  C21  C20  C3    180.00   0.0  0
 FB9  CONST_21  C18  C19  C11  N2    180.00   0.0  0
 FB9  CONST_22  C13  C12  C11  N2    180.00   0.0  0
 FB9  CONST_23  O4   C14  C18  C19   180.00   0.0  0
 FB9  CONST_24  C12  C13  C14  O4    180.00   0.0  0
 FB9  CONST_25  C26  C23  C24  C25   180.00   0.0  0
 FB9  CONST_26  C26  C23  C22  C21   180.00   0.0  0
 FB9  CONST_27  C30  C29  C28  C27   180.00   0.0  0
 FB9  CONST_28  C32  C33  C28  C27   180.00   0.0  0
 FB9  CONST_29  H26  C18  C19  C11   180.00   0.0  0
 FB9  CONST_30  H20  C13  C12  C11   180.00   0.0  0
 FB9  CONST_31  H19  C12  C11  C19   180.00   0.0  0
 FB9  CONST_32  H27  C19  C18  C14   180.00   0.0  0
 FB9  CONST_33  H31  C25  C20  C3      0.00   0.0  0
 FB9  CONST_34  H28  C21  C20  C3      0.00   0.0  0
 FB9  CONST_35  H30  C24  C25  C20   180.00   0.0  0
 FB9  CONST_36  H29  C22  C21  C20   180.00   0.0  0
 FB9  CONST_37  H33  C30  C29  C28   180.00   0.0  0
 FB9  CONST_38  H35  C32  C33  C28   180.00   0.0  0
 FB9  CONST_39  H32  C29  C28  C33   180.00   0.0  0
 FB9  CONST_40  H34  C31  C32  C33   180.00   0.0  0
 FB9  CONST_41  H36  C33  C32  C31   180.00   0.0  0
 FB9  CONST_44  N    C10  N2   C11   180.00   0.0  0
 FB9  CONST_46  C11  N2   C10  O3      0.00   0.0  0
 FB9  Var_01    C17  C15  O4   C14   -79.62  30.0  1
 FB9  Var_02    C16  C17  C15  O4   -105.33  30.0  1
 FB9  Var_03    C13  C14  O4   C15   178.26  30.0  2
 FB9  Var_04    H23  C16  C17  C15   107.78  30.0  1
 FB9  Var_05    H6   C    O    C1    172.55  30.0  3
 FB9  Var_06    H8   C1   O    C     -44.41  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
 FB9  chir_02  C7   C8   O1   C6   positiv
 FB9  chir_03  C8   O2   C7   C9   positiv
 FB9  chir_04  C2   N1   C3   C1   negativ
 FB9  chir_05  C4   N1   C3   C5   positiv
 FB9  chir_06  C3   C2   C4   C20  negativ
 FB9  chir_07  C15  C17  C16  O4   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
 FB9  plan-1  N2   0.020
 FB9  plan-1  C11  0.020
 FB9  plan-1  C19  0.020
 FB9  plan-1  C18  0.020
 FB9  plan-1  C14  0.020
 FB9  plan-1  O4   0.020
 FB9  plan-1  C13  0.020
 FB9  plan-1  C12  0.020
 FB9  plan-1  H27  0.020
 FB9  plan-1  H26  0.020
 FB9  plan-1  H20  0.020
 FB9  plan-1  H19  0.020
 FB9  plan-2  C3   0.020
 FB9  plan-2  C20  0.020
 FB9  plan-2  C25  0.020
 FB9  plan-2  C24  0.020
 FB9  plan-2  C23  0.020
 FB9  plan-2  C22  0.020
 FB9  plan-2  C21  0.020
 FB9  plan-2  C26  0.020
 FB9  plan-2  C27  0.020
 FB9  plan-2  H31  0.020
 FB9  plan-2  H30  0.020
 FB9  plan-2  H29  0.020
 FB9  plan-2  H28  0.020
 FB9  plan-3  C26  0.020
 FB9  plan-3  C27  0.020
 FB9  plan-3  C28  0.020
 FB9  plan-3  C33  0.020
 FB9  plan-3  C32  0.020
 FB9  plan-3  C31  0.020
 FB9  plan-3  C30  0.020
 FB9  plan-3  C29  0.020
 FB9  plan-3  H36  0.020
 FB9  plan-3  H35  0.020
 FB9  plan-3  H34  0.020
 FB9  plan-3  H33  0.020
 FB9  plan-3  H32  0.020
 FB9  plan-4  O3   0.020
 FB9  plan-4  C10  0.020
 FB9  plan-4  N2   0.020
 FB9  plan-4  C11  0.020
 FB9  plan-4  N    0.020
 FB9  plan-4  C5   0.020
 FB9  plan-4  C6   0.020
 FB9  plan-4  H18  0.020

