# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 25 10:01:30 2020
#   Inital geometry file: a 194 line input string
#   Ligand name: N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)octyl]-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCNC(=O)C[C]34C[CH]5[CH2]C([CH2][CH](C5)C3)C4
#
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
 SBF  SBF  N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)octyl]-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]acetamide  ligand  86  39  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SBF
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
 SBF  C1    C  CH2   0  -0.418  -12.1068  -0.0656   0.4259
 SBF  C2    C  CH1   0  -0.248  -11.4665  -1.4174   0.7463
 SBF  C3    C  CH2   0  -0.417  -11.1254  -2.1427  -0.5567
 SBF  C4    C  CH2   0  -0.398  -10.1848  -1.1935   1.5494
 SBF  C5    C  CH1   0  -0.246  -11.1250   0.7824  -0.3838
 SBF  C6    C  CH2   0  -0.419  -10.7825   0.0606  -1.6889
 SBF  C7    C  CH2   0  -0.399   -9.8430   1.0030   0.4246
 SBF  C8    C  CH1   0  -0.243  -10.1472  -1.2940  -1.3688
 SBF  C9    C  CT    0  -0.094   -9.1808  -0.3426   0.7558
 SBF  C10   C  CH2   0  -0.414   -8.8661  -1.0672  -0.5614
 SBF  C11   C  CR16  0  -0.341    7.7422  -2.6006  -1.7199
 SBF  C12   C  CR16  0  -0.229    7.3195  -1.4569  -2.4150
 SBF  C13   C  CR16  0  -0.381    7.1391  -0.2586  -1.7822
 SBF  C14   C  CR6   0   0.300    7.9715  -2.5508  -0.3651
 SBF  C15   C  CR66  0   0.042    7.7032  -1.3305   0.3373
 SBF  C16   C  CR66  0   0.195    7.3172  -0.1624  -0.3810
 SBF  C17   C  CR6   0  -0.280    7.0945   1.0263   0.3772
 SBF  C18   C  CR16  0  -0.241    7.2039   1.0427   1.7432
 SBF  C19   C  CR16  0  -0.250    7.5317  -0.1319   2.4369
 SBF  C20   C  CR16  0  -0.288    7.7692  -1.2872   1.7484
 SBF  C22   C  CH3   0  -0.546    8.1536  -4.9606  -0.1899
 SBF  C23   C  CH3   0  -0.544    9.8031  -3.5540   0.8386
 SBF  N25   N  NH1   0  -0.620   -5.8427  -0.2435   0.4032
 SBF  C26   C  CH2   0  -0.278   -4.7148   0.2297  -0.3667
 SBF  C27   C  CH2   0  -0.426   -3.4474   0.4282   0.4561
 SBF  C28   C  CH2   0  -0.421   -2.2712   0.8348  -0.4227
 SBF  C29   C  CH2   0  -0.413   -0.9634   0.9916   0.3426
 SBF  C30   C  CH2   0  -0.413    0.2016   1.3738  -0.5619
 SBF  C31   C  CH2   0  -0.421    1.5309   1.4849   0.1738
 SBF  C32   C  CH2   0  -0.445    2.6748   1.8764  -0.7530
 SBF  C33   C  CH2   0  -0.270    4.0094   1.9212  -0.0276
 SBF  N34   N  NC1   0  -0.735    5.0625   2.3028  -0.9691
 SBF  S36   S  S     0   1.367    6.5869   2.5462  -0.4007
 SBF  O37   O  OS    0  -0.658    7.4259   2.8057  -1.5602
 SBF  O38   O  O     0  -0.505   -6.7328   1.7767   0.8639
 SBF  C39   C  CH2   0  -0.540   -7.9202  -0.1715   1.6248
 SBF  H1    H  HCH2  0   0.220  -13.0355  -0.2109  -0.1358
 SBF  H1A   H  HCH2  0   0.220  -12.3769   0.4522   1.3522
 SBF  H2    H  HCH1  0   0.222  -12.1596  -2.0246   1.3367
 SBF  H3    H  HCH2  0   0.220  -10.6833  -3.1205  -0.3384
 SBF  H3A   H  HCH2  0   0.220  -12.0365  -2.3310  -1.1341
 SBF  H4    H  HCH2  0   0.222  -10.4178  -0.6980   2.4985
 SBF  H4A   H  HCH2  0   0.221   -9.7282  -2.1568   1.8033
 SBF  H5    H  HCH1  0   0.221  -11.5773   1.7531  -0.6098
 SBF  H6    H  HCH2  0   0.221  -11.6828  -0.0731  -2.2975
 SBF  H6A   H  HCH2  0   0.219  -10.0882   0.6674  -2.2801
 SBF  H7    H  HCH2  0   0.227   -9.1543   1.6320  -0.1460
 SBF  H7A   H  HCH2  0   0.216  -10.0732   1.5411   1.3508
 SBF  H8    H  HCH1  0   0.222   -9.8949  -1.8112  -2.2996
 SBF  H10   H  HCH2  0   0.219   -8.3786  -2.0272  -0.3540
 SBF  H10A  H  HCH2  0   0.228   -8.1651  -0.4764  -1.1609
 SBF  H11   H  HCR6  0   0.271    7.9151  -3.5123  -2.2754
 SBF  H12   H  HCR6  0   0.267    7.1676  -1.5208  -3.4846
 SBF  H13   H  HCR6  0   0.251    6.8766   0.6004  -2.3794
 SBF  H18   H  HCR6  0   0.289    7.0198   1.9492   2.3015
 SBF  H19   H  HCR6  0   0.272    7.5773  -0.1168   3.5169
 SBF  H20   H  HCR6  0   0.280    7.9864  -2.1966   2.2907
 SBF  H22   H  HCH3  0   0.212    8.7709  -5.2109  -1.0628
 SBF  H22A  H  HCH3  0   0.250    8.3499  -5.7136   0.5738
 SBF  H22B  H  HCH3  0   0.248    7.1055  -5.0401  -0.4763
 SBF  H23   H  HCH3  0   0.252   10.0083  -2.5710   1.2569
 SBF  H23A  H  HCH3  0   0.242    9.9761  -4.2935   1.6209
 SBF  H23B  H  HCH3  0   0.223   10.5262  -3.7337   0.0324
 SBF  HN25  H  HNH1  0   0.396   -5.9322  -1.2379   0.5292
 SBF  H26   H  HCH2  0   0.240   -4.5271  -0.4996  -1.1572
 SBF  H26A  H  HCH2  0   0.236   -4.9934   1.1630  -0.8573
 SBF  H27   H  HCH2  0   0.222   -3.6243   1.1877   1.2233
 SBF  H27A  H  HCH2  0   0.217   -3.2089  -0.5018   0.9813
 SBF  H28   H  HCH2  0   0.211   -2.1371   0.0854  -1.2107
 SBF  H28A  H  HCH2  0   0.213   -2.5078   1.7736  -0.9351
 SBF  H29   H  HCH2  0   0.211   -1.0833   1.7482   1.1253
 SBF  H29A  H  HCH2  0   0.209   -0.7300   0.0535   0.8576
 SBF  H30   H  HCH2  0   0.211    0.2953   0.6312  -1.3617
 SBF  H30A  H  HCH2  0   0.212   -0.0218   2.3255  -1.0559
 SBF  H31   H  HCH2  0   0.218    1.4452   2.2210   0.9798
 SBF  H31A  H  HCH2  0   0.217    1.7616   0.5284   0.6543
 SBF  H32   H  HCH2  0   0.228    2.7351   1.1578  -1.5773
 SBF  H32A  H  HCH2  0   0.234    2.4733   2.8535  -1.1999
 SBF  H33   H  HCH2  0   0.256    3.9743   2.6625   0.7711
 SBF  H33A  H  HCH2  0   0.235    4.2153   0.9479   0.4331
 SBF  HN34  H  HNC1  0   0.409    5.0563   1.7577  -1.8254
 SBF  H39   H  HCH2  0   0.254   -8.1867   0.3852   2.5270
 SBF  H39A  H  HCH2  0   0.245   -7.5918  -1.1635   1.9504
 SBF  C24   C  C     0   0.528   -6.7817   0.5540   0.9413
 SBF  N21   N  NT    0  -0.492    8.4284  -3.6542   0.3672
 SBF  O35   O  OS    0  -0.649    6.4944   3.5572   0.6395

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
 SBF  C1   C2    single    1.530  0.020  1.530
 SBF  C1   C5    single    1.529  0.020  1.529
 SBF  C2   C3    single    1.530  0.020  1.530
 SBF  C2   C4    single    1.529  0.020  1.529
 SBF  C3   C8    single    1.529  0.020  1.529
 SBF  C4   C9    single    1.537  0.020  1.537
 SBF  C5   C6    single    1.530  0.020  1.530
 SBF  C5   C7    single    1.532  0.020  1.532
 SBF  C6   C8    single    1.530  0.020  1.530
 SBF  C7   C9    single    1.536  0.020  1.536
 SBF  C8   C10   single    1.531  0.020  1.531
 SBF  C9   C10   single    1.536  0.020  1.536
 SBF  C9   C39   single    1.541  0.020  1.541
 SBF  C11  C12   aromatic  1.404  0.020  1.404
 SBF  C11  C14   aromatic  1.375  0.020  1.375
 SBF  C12  C13   aromatic  1.367  0.020  1.367
 SBF  C13  C16   aromatic  1.416  0.020  1.416
 SBF  C14  C15   aromatic  1.433  0.020  1.433
 SBF  C14  N21   single    1.401  0.020  1.401
 SBF  C15  C16   aromatic  1.424  0.020  1.424
 SBF  C15  C20   aromatic  1.413  0.020  1.413
 SBF  C16  C17   aromatic  1.427  0.020  1.427
 SBF  C17  C18   aromatic  1.370  0.020  1.370
 SBF  C17  S36   single    1.781  0.020  1.781
 SBF  C18  C19   aromatic  1.403  0.020  1.403
 SBF  C19  C20   aromatic  1.366  0.020  1.366
 SBF  N21  C22   single    1.447  0.020  1.447
 SBF  N21  C23   single    1.457  0.020  1.457
 SBF  C24  N25   single    1.344  0.020  1.344
 SBF  C24  O38   double    1.226  0.020  1.226
 SBF  C24  C39   single    1.513  0.020  1.513
 SBF  N25  C26   single    1.445  0.020  1.445
 SBF  C26  C27   single    1.524  0.020  1.524
 SBF  C27  C28   single    1.524  0.020  1.524
 SBF  C28  C29   single    1.523  0.020  1.523
 SBF  C29  C30   single    1.524  0.020  1.524
 SBF  C30  C31   single    1.523  0.020  1.523
 SBF  C31  C32   single    1.523  0.020  1.523
 SBF  C32  C33   single    1.520  0.020  1.520
 SBF  C33  N34   single    1.463  0.020  1.463
 SBF  N34  S36   single    1.645  0.020  1.645
 SBF  O35  S36   double    1.453  0.020  1.453
 SBF  S36  O37   double    1.455  0.020  1.455
 SBF  C1   H1    single    0.970  0.020  1.090
 SBF  C1   H1A   single    0.970  0.020  1.090
 SBF  C2   H2    single    0.970  0.020  1.090
 SBF  C3   H3    single    0.970  0.020  1.090
 SBF  C3   H3A   single    0.970  0.020  1.090
 SBF  C4   H4    single    0.970  0.020  1.090
 SBF  C4   H4A   single    0.970  0.020  1.090
 SBF  C5   H5    single    0.970  0.020  1.090
 SBF  C6   H6    single    0.970  0.020  1.090
 SBF  C6   H6A   single    0.970  0.020  1.090
 SBF  C7   H7    single    0.970  0.020  1.090
 SBF  C7   H7A   single    0.970  0.020  1.090
 SBF  C8   H8    single    0.970  0.020  1.090
 SBF  C10  H10   single    0.970  0.020  1.090
 SBF  C10  H10A  single    0.970  0.020  1.090
 SBF  C11  H11   single    0.930  0.020  1.080
 SBF  C12  H12   single    0.930  0.020  1.080
 SBF  C13  H13   single    0.930  0.020  1.080
 SBF  C18  H18   single    0.930  0.020  1.080
 SBF  C19  H19   single    0.930  0.020  1.080
 SBF  C20  H20   single    0.930  0.020  1.080
 SBF  C22  H22   single    0.970  0.020  1.090
 SBF  C22  H22A  single    0.970  0.020  1.090
 SBF  C22  H22B  single    0.970  0.020  1.090
 SBF  C23  H23   single    0.970  0.020  1.090
 SBF  C23  H23A  single    0.970  0.020  1.090
 SBF  C23  H23B  single    0.970  0.020  1.090
 SBF  N25  HN25  single    0.860  0.020  1.020
 SBF  C26  H26   single    0.970  0.020  1.090
 SBF  C26  H26A  single    0.970  0.020  1.090
 SBF  C27  H27   single    0.970  0.020  1.090
 SBF  C27  H27A  single    0.970  0.020  1.090
 SBF  C28  H28   single    0.970  0.020  1.090
 SBF  C28  H28A  single    0.970  0.020  1.090
 SBF  C29  H29   single    0.970  0.020  1.090
 SBF  C29  H29A  single    0.970  0.020  1.090
 SBF  C30  H30   single    0.970  0.020  1.090
 SBF  C30  H30A  single    0.970  0.020  1.090
 SBF  C31  H31   single    0.970  0.020  1.090
 SBF  C31  H31A  single    0.970  0.020  1.090
 SBF  C32  H32   single    0.970  0.020  1.090
 SBF  C32  H32A  single    0.970  0.020  1.090
 SBF  C33  H33   single    0.970  0.020  1.090
 SBF  C33  H33A  single    0.970  0.020  1.090
 SBF  N34  HN34  single    0.890  0.020  1.040
 SBF  C39  H39   single    0.970  0.020  1.090
 SBF  C39  H39A  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
 SBF  H1A   C1   H1    106.71  3.000
 SBF  H1A   C1   C5    110.12  3.000
 SBF  H1    C1   C5    110.27  3.000
 SBF  H1A   C1   C2    110.12  3.000
 SBF  H1    C1   C2    110.19  3.000
 SBF  C5    C1   C2    109.40  3.000
 SBF  H2    C2   C4    109.19  3.000
 SBF  H2    C2   C3    109.73  3.000
 SBF  C4    C2   C3    109.26  3.000
 SBF  H2    C2   C1    109.77  3.000
 SBF  C4    C2   C1    109.36  3.000
 SBF  C3    C2   C1    109.51  3.000
 SBF  H3A   C3   H3    106.71  3.000
 SBF  H3A   C3   C8    110.35  3.000
 SBF  H3    C3   C8    110.08  3.000
 SBF  H3A   C3   C2    110.19  3.000
 SBF  H3    C3   C2    110.09  3.000
 SBF  C8    C3   C2    109.39  3.000
 SBF  H4A   C4   H4    106.59  3.000
 SBF  H4A   C4   C9    109.52  3.000
 SBF  H4    C4   C9    109.62  3.000
 SBF  H4A   C4   C2    110.02  3.000
 SBF  H4    C4   C2    110.05  3.000
 SBF  C9    C4   C2    110.94  3.000
 SBF  H5    C5   C7    109.10  3.000
 SBF  H5    C5   C6    109.55  3.000
 SBF  C7    C5   C6    109.32  3.000
 SBF  H5    C5   C1    109.62  3.000
 SBF  C7    C5   C1    109.74  3.000
 SBF  C6    C5   C1    109.49  3.000
 SBF  H6A   C6   H6    106.79  3.000
 SBF  H6A   C6   C8    109.89  3.000
 SBF  H6    C6   C8    110.46  3.000
 SBF  H6A   C6   C5    109.93  3.000
 SBF  H6    C6   C5    110.35  3.000
 SBF  C8    C6   C5    109.40  3.000
 SBF  H7A   C7   H7    106.92  3.000
 SBF  H7A   C7   C9    109.79  3.000
 SBF  H7    C7   C9    110.18  3.000
 SBF  H7A   C7   C5    109.94  3.000
 SBF  H7    C7   C5    109.55  3.000
 SBF  C9    C7   C5    110.40  3.000
 SBF  H8    C8   C10   109.00  3.000
 SBF  H8    C8   C6    109.65  3.000
 SBF  C10   C8   C6    109.06  3.000
 SBF  H8    C8   C3    109.69  3.000
 SBF  C10   C8   C3    109.73  3.000
 SBF  C6    C8   C3    109.69  3.000
 SBF  C39   C9   C10   111.62  3.000
 SBF  C39   C9   C7    112.15  3.000
 SBF  C10   C9   C7    108.47  3.000
 SBF  C39   C9   C4    107.74  3.000
 SBF  C10   C9   C4    108.39  3.000
 SBF  C7    C9   C4    108.35  3.000
 SBF  H10A  C10  H10   106.92  3.000
 SBF  H10A  C10  C9    110.25  3.000
 SBF  H10   C10  C9    110.00  3.000
 SBF  H10A  C10  C8    109.07  3.000
 SBF  H10   C10  C8    110.00  3.000
 SBF  C9    C10  C8    110.53  3.000
 SBF  H11   C11  C14   120.66  3.000
 SBF  H11   C11  C12   118.73  3.000
 SBF  C14   C11  C12   120.58  3.000
 SBF  H12   C12  C13   119.39  3.000
 SBF  H12   C12  C11   118.92  3.000
 SBF  C13   C12  C11   121.65  3.000
 SBF  H13   C13  C16   121.63  3.000
 SBF  H13   C13  C12   118.29  3.000
 SBF  C16   C13  C12   120.07  3.000
 SBF  N21   C14  C15   118.39  3.000
 SBF  N21   C14  C11   122.75  3.000
 SBF  C15   C14  C11   118.84  3.000
 SBF  C20   C15  C16   119.41  3.000
 SBF  C20   C15  C14   120.43  3.000
 SBF  C16   C15  C14   120.12  3.000
 SBF  C17   C16  C15   117.21  3.000
 SBF  C17   C16  C13   124.24  3.000
 SBF  C15   C16  C13   118.52  3.000
 SBF  S36   C17  C18   116.60  3.000
 SBF  S36   C17  C16   121.54  3.000
 SBF  C18   C17  C16   121.80  3.000
 SBF  H18   C18  C19   119.12  3.000
 SBF  H18   C18  C17   120.77  3.000
 SBF  C19   C18  C17   120.10  3.000
 SBF  H19   C19  C20   120.54  3.000
 SBF  H19   C19  C18   119.48  3.000
 SBF  C20   C19  C18   119.97  3.000
 SBF  H20   C20  C19   119.59  3.000
 SBF  H20   C20  C15   118.98  3.000
 SBF  C19   C20  C15   121.41  3.000
 SBF  H22B  C22  H22A  107.88  3.000
 SBF  H22B  C22  H22   108.38  3.000
 SBF  H22A  C22  H22   107.35  3.000
 SBF  H22B  C22  N21   110.49  3.000
 SBF  H22A  C22  N21   108.65  3.000
 SBF  H22   C22  N21   113.90  3.000
 SBF  H23B  C23  H23A  108.14  3.000
 SBF  H23B  C23  H23   107.82  3.000
 SBF  H23A  C23  H23   107.88  3.000
 SBF  H23B  C23  N21   111.89  3.000
 SBF  H23A  C23  N21   109.59  3.000
 SBF  H23   C23  N21   111.38  3.000
 SBF  HN25  N25  C26   117.37  3.000
 SBF  HN25  N25  C24   118.28  3.000
 SBF  C26   N25  C24   124.34  3.000
 SBF  H26A  C26  H26   106.85  3.000
 SBF  H26A  C26  C27   110.11  3.000
 SBF  H26   C26  C27   109.57  3.000
 SBF  H26A  C26  N25   108.69  3.000
 SBF  H26   C26  N25   107.52  3.000
 SBF  C27   C26  N25   113.83  3.000
 SBF  H27A  C27  H27   106.78  3.000
 SBF  H27A  C27  C28   109.60  3.000
 SBF  H27   C27  C28   110.12  3.000
 SBF  H27A  C27  C26   109.25  3.000
 SBF  H27   C27  C26   109.54  3.000
 SBF  C28   C27  C26   111.43  3.000
 SBF  H28A  C28  H28   106.04  3.000
 SBF  H28A  C28  C29   109.40  3.000
 SBF  H28   C28  C29   109.06  3.000
 SBF  H28A  C28  C27   109.38  3.000
 SBF  H28   C28  C27   109.07  3.000
 SBF  C29   C28  C27   113.61  3.000
 SBF  H29A  C29  H29   106.20  3.000
 SBF  H29A  C29  C30   109.33  3.000
 SBF  H29   C29  C30   109.55  3.000
 SBF  H29A  C29  C28   109.33  3.000
 SBF  H29   C29  C28   109.64  3.000
 SBF  C30   C29  C28   112.58  3.000
 SBF  H30A  C30  H30   106.09  3.000
 SBF  H30A  C30  C31   109.42  3.000
 SBF  H30   C30  C31   109.12  3.000
 SBF  H30A  C30  C29   109.25  3.000
 SBF  H30   C30  C29   109.19  3.000
 SBF  C31   C30  C29   113.50  3.000
 SBF  H31A  C31  H31   106.31  3.000
 SBF  H31A  C31  C32   109.46  3.000
 SBF  H31   C31  C32   109.50  3.000
 SBF  H31A  C31  C30   109.39  3.000
 SBF  H31   C31  C30   109.65  3.000
 SBF  C32   C31  C30   112.34  3.000
 SBF  H32A  C32  H32   106.80  3.000
 SBF  H32A  C32  C33   109.31  3.000
 SBF  H32   C32  C33   109.28  3.000
 SBF  H32A  C32  C31   109.88  3.000
 SBF  H32   C32  C31   109.30  3.000
 SBF  C33   C32  C31   112.12  3.000
 SBF  H33A  C33  H33   107.57  3.000
 SBF  H33A  C33  N34   111.51  3.000
 SBF  H33   C33  N34   108.49  3.000
 SBF  H33A  C33  C32   109.84  3.000
 SBF  H33   C33  C32   109.97  3.000
 SBF  N34   C33  C32   109.43  3.000
 SBF  HN34  N34  S36   112.12  3.000
 SBF  HN34  N34  C33   113.48  3.000
 SBF  S36   N34  C33   118.90  3.000
 SBF  O37   S36  O35   118.89  3.000
 SBF  O37   S36  N34   106.59  3.000
 SBF  O35   S36  N34   106.93  3.000
 SBF  O37   S36  C17   109.63  3.000
 SBF  O35   S36  C17   107.40  3.000
 SBF  N34   S36  C17   106.78  3.000
 SBF  H39A  C39  H39   106.81  3.000
 SBF  H39A  C39  C24   110.07  3.000
 SBF  H39   C39  C24   108.19  3.000
 SBF  H39A  C39  C9    108.22  3.000
 SBF  H39   C39  C9    108.82  3.000
 SBF  C24   C39  C9    114.47  3.000
 SBF  C39   C24  O38   122.45  3.000
 SBF  C39   C24  N25   114.96  3.000
 SBF  O38   C24  N25   122.58  3.000
 SBF  C23   N21  C22   111.47  3.000
 SBF  C23   N21  C14   115.01  3.000
 SBF  C22   N21  C14   116.62  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
 SBF  CONST_01  C16   C13  C12  C11     0.00   0.0  0
 SBF  CONST_02  C16   C15  C14  C11     0.00   0.0  0
 SBF  CONST_03  C20   C15  C14  C11   180.00   0.0  0
 SBF  CONST_04  C15   C14  C11  C12     0.00   0.0  0
 SBF  CONST_05  C15   C16  C13  C12     0.00   0.0  0
 SBF  CONST_06  C17   C16  C13  C12   180.00   0.0  0
 SBF  CONST_07  C14   C11  C12  C13     0.00   0.0  0
 SBF  CONST_08  C14   C15  C16  C13     0.00   0.0  0
 SBF  CONST_09  C20   C15  C16  C13   180.00   0.0  0
 SBF  CONST_10  C18   C17  C16  C13   180.00   0.0  0
 SBF  CONST_11  C17   C16  C15  C14   180.00   0.0  0
 SBF  CONST_12  C19   C20  C15  C14   180.00   0.0  0
 SBF  CONST_13  C18   C17  C16  C15     0.00   0.0  0
 SBF  CONST_14  C18   C19  C20  C15     0.00   0.0  0
 SBF  CONST_15  C19   C20  C15  C16     0.00   0.0  0
 SBF  CONST_16  C19   C18  C17  C16     0.00   0.0  0
 SBF  CONST_17  C20   C15  C16  C17     0.00   0.0  0
 SBF  CONST_18  C20   C19  C18  C17     0.00   0.0  0
 SBF  CONST_19  N21   C14  C11  C12   180.00   0.0  0
 SBF  CONST_20  S36   C17  C16  C13     0.00   0.0  0
 SBF  CONST_21  S36   C17  C16  C15   180.00   0.0  0
 SBF  CONST_22  N21   C14  C15  C16   180.00   0.0  0
 SBF  CONST_23  S36   C17  C18  C19   180.00   0.0  0
 SBF  CONST_24  N21   C14  C15  C20     0.00   0.0  0
 SBF  CONST_25  H13   C13  C12  C11   180.00   0.0  0
 SBF  CONST_26  H11   C11  C12  C13   180.00   0.0  0
 SBF  CONST_27  H12   C12  C11  C14   180.00   0.0  0
 SBF  CONST_28  H20   C20  C15  C14     0.00   0.0  0
 SBF  CONST_29  H19   C19  C20  C15   180.00   0.0  0
 SBF  CONST_30  H18   C18  C17  C16   180.00   0.0  0
 SBF  CONST_35  O38   C24  N25  C26     0.00   0.0  0
 SBF  CONST_36  C39   C24  N25  C26   180.00   0.0  0
 SBF  CONST_37  HN25  N25  C24  O38   180.00   0.0  0
 SBF  Var_01    N34   S36  C17  C16    67.42  30.0  2
 SBF  Var_02    N25   C24  C39  C9    -97.32  30.0  1
 SBF  Var_03    C33   N34  S36  C17    58.50  30.0  1
 SBF  Var_04    H22   C22  N21  C14    73.35  30.0  3
 SBF  Var_05    H23   C23  N21  C14    44.36  30.0  3
 SBF  Var_06    C27   C26  N25  C24    94.52  30.0  3
 SBF  Var_07    C28   C27  C26  N25   176.10  30.0  3
 SBF  Var_08    C29   C28  C27  C26  -177.65  30.0  3
 SBF  Var_09    C30   C29  C28  C27   178.97  30.0  3
 SBF  Var_10    C31   C30  C29  C28  -177.83  30.0  3
 SBF  Var_11    C32   C31  C30  C29  -179.64  30.0  3
 SBF  Var_12    C33   C32  C31  C30  -177.27  30.0  3
 SBF  Var_13    N34   C33  C32  C31  -179.96  30.0  3
 SBF  Var_14    S36   N34  C33  C32   174.90  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
 SBF  chir_01  C2  C1   C3  C4  negativ
 SBF  chir_02  C5  C1   C6  C7  positiv
 SBF  chir_03  C8  C10  C6  C3  positiv
 SBF  chir_04  C9  C10  C7  C4  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
 SBF  plan-1  C11   0.020
 SBF  plan-1  C12   0.020
 SBF  plan-1  C13   0.020
 SBF  plan-1  C14   0.020
 SBF  plan-1  C15   0.020
 SBF  plan-1  C16   0.020
 SBF  plan-1  C17   0.020
 SBF  plan-1  C18   0.020
 SBF  plan-1  C19   0.020
 SBF  plan-1  C20   0.020
 SBF  plan-1  S36   0.020
 SBF  plan-1  H11   0.020
 SBF  plan-1  H12   0.020
 SBF  plan-1  H13   0.020
 SBF  plan-1  H18   0.020
 SBF  plan-1  H19   0.020
 SBF  plan-1  H20   0.020
 SBF  plan-1  N21   0.020
 SBF  plan-2  N25   0.020
 SBF  plan-2  C26   0.020
 SBF  plan-2  O38   0.020
 SBF  plan-2  C39   0.020
 SBF  plan-2  HN25  0.020
 SBF  plan-2  C24   0.020
 SBF  plan-3  C14   0.020
 SBF  plan-3  C22   0.020
 SBF  plan-3  C23   0.020
 SBF  plan-3  N21   0.020

