# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 27 10:44:13 2020
#   Inital geometry file: a 181 line input string
#   Ligand name: N-{(2S)-3-[(3S)-8',9'-dihydro-1H,3'H-spiro[piperidine-3,7'-pyrano[3,2-e]indazol]-1-yl]-2-hydroxypropyl}-N-(2-ethoxyethyl)-2,6-dimethylbenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOCCN(C[C@@H](O)CN1CCC[C@@]2(CCc3c(O2)ccc4[nH]ncc34)C1)[S](=O)(=O)c5c(C)cccc5C
#
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
 SMR  SMR  N-{(2S)-3-[(3S)-8',9'-dihydro-1H,3'H-spiro[piperidine-3,7'-pyrano[3,2-e]indazol]-1-yl]-2-hydroxypropyl}-N-(2-ethoxyethyl)-2,6-dimethylbenzenesulfonamide  ligand  79  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 OK
;

data_comp_SMR
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
 SMR  C1    C  CT    0   0.170   4.2079  -1.3395  -0.6576
 SMR  C2    C  CH2   0  -0.444   4.9055  -2.6340  -0.2621
 SMR  C3    C  CH2   0  -0.439   3.9873  -3.5536   0.5342
 SMR  C4    C  CH2   0  -0.276   2.6686  -3.7705  -0.1921
 SMR  C5    C  CH2   0  -0.283   2.8815  -1.6802  -1.3423
 SMR  O6    O  O2    0  -0.498   3.9490  -0.6390   0.5625
 SMR  C7    C  CR6   0   0.334   3.5272   0.6462   0.4655
 SMR  C8    C  CR6   0  -0.053   3.7155   1.4089  -0.6685
 SMR  C9    C  CH2   0  -0.510   4.4023   0.8505  -1.8786
 SMR  C10   C  CH2   0  -0.444   5.0838  -0.4750  -1.5565
 SMR  C11   C  CR16  0  -0.346   2.8904   1.1669   1.6178
 SMR  C12   C  CR16  0  -0.288   2.4264   2.4557   1.6691
 SMR  C13   C  CR56  0   0.404   2.5915   3.2317   0.5160
 SMR  C14   C  CR56  0  -0.114   3.2204   2.7262  -0.6302
 SMR  N15   N  NR15  0  -0.551   2.2426   4.5081   0.2197
 SMR  N16   N  N     0  -0.231   2.5987   4.8559  -1.0152
 SMR  C17   C  CR15  0  -0.158   3.1862   3.8096  -1.5475
 SMR  C19   C  CH1   0   0.050  -0.0675  -1.2929  -0.5806
 SMR  C20   C  CH2   0  -0.314  -1.5605  -1.4418  -0.8091
 SMR  O21   O  OH1   0  -0.652   0.1744  -0.9802   0.7635
 SMR  N22   N  N     0  -0.577  -2.2434  -0.1530  -0.8659
 SMR  C23   C  CH2   0  -0.351  -2.2216   0.5521  -2.1405
 SMR  C24   C  CH2   0  -0.132  -3.1251  -0.0534  -3.1971
 SMR  C25   C  CR6   0  -0.303  -2.6193   0.1750   1.7697
 SMR  C26   C  CR6   0   0.233  -1.6531   1.1877   1.9300
 SMR  C27   C  CR16  0  -0.318  -1.0270   1.3008   3.1655
 SMR  C28   C  CR16  0  -0.209  -1.3212   0.4397   4.2050
 SMR  C29   C  CR16  0  -0.331  -2.2585  -0.5574   4.0205
 SMR  C30   C  CR6   0   0.143  -2.9322  -0.7184   2.8096
 SMR  C31   C  CH3   0  -0.715  -3.9295  -1.8469   2.7593
 SMR  C32   C  CH3   0  -0.753  -1.1992   2.1357   0.8564
 SMR  O33   O  O2    0  -0.473  -4.4547   0.0664  -2.7765
 SMR  C34   C  CH3   0  -0.686  -6.7138  -0.6654  -2.7642
 SMR  C35   C  CH2   0  -0.135  -5.3323  -0.8792  -3.3392
 SMR  S36   S  S     0   1.367  -3.4767   0.1029   0.1964
 SMR  O37   O  OS    0  -0.661  -4.0392   1.4193  -0.0728
 SMR  O38   O  OS    0  -0.640  -4.3992  -1.0232   0.2008
 SMR  N39   N  NT    0  -0.446   2.0438  -2.4948  -0.4892
 SMR  H2    H  HCH2  0   0.229   5.2132  -3.1368  -1.1842
 SMR  H2A   H  HCH2  0   0.243   5.8207  -2.4109   0.2923
 SMR  H3    H  HCH2  0   0.234   4.4757  -4.5168   0.6945
 SMR  H3A   H  HCH2  0   0.226   3.7884  -3.1295   1.5207
 SMR  H4    H  HCH2  0   0.192   2.8431  -4.3583  -1.1099
 SMR  H4A   H  HCH2  0   0.239   1.9921  -4.3545   0.4351
 SMR  H5    H  HCH2  0   0.257   2.3492  -0.7646  -1.6058
 SMR  H5A   H  HCH2  0   0.219   3.1113  -2.1855  -2.2966
 SMR  H9    H  HCH2  0   0.252   3.6739   0.7207  -2.6857
 SMR  H9A   H  HCH2  0   0.262   5.1380   1.5640  -2.2577
 SMR  H10   H  HCH2  0   0.248   6.0329  -0.2936  -1.0440
 SMR  H10A  H  HCH2  0   0.246   5.3203  -1.0150  -2.4748
 SMR  H11   H  HCR6  0   0.257   2.7748   0.5176   2.4765
 SMR  H12   H  HCR6  0   0.268   1.9482   2.8446   2.5579
 SMR  H17   H  HCR5  0   0.259   3.5657   3.8505  -2.5572
 SMR  H18   H  HCH2  0   0.238   0.1928  -3.4227  -0.4398
 SMR  H18A  H  HCH2  0   0.213   0.5872  -2.7729  -2.0304
 SMR  H19   H  HCH1  0   0.196   0.2934  -0.4824  -1.2346
 SMR  H20   H  HCH2  0   0.255  -1.7365  -1.9887  -1.7404
 SMR  H20A  H  HCH2  0   0.266  -1.9811  -2.0641  -0.0168
 SMR  HO21  H  HOH1  0   0.439   1.1118  -1.1893   0.8965
 SMR  H23   H  HCH2  0   0.272  -2.4688   1.6012  -1.9818
 SMR  H23A  H  HCH2  0   0.262  -1.1916   0.5347  -2.5034
 SMR  H24   H  HCH2  0   0.213  -2.9513   0.4647  -4.1507
 SMR  H24A  H  HCH2  0   0.200  -2.8551  -1.1059  -3.3618
 SMR  H27   H  HCR6  0   0.246  -0.2860   2.0771   3.3050
 SMR  H28   H  HCR6  0   0.259  -0.8199   0.5442   5.1586
 SMR  H29   H  HCR6  0   0.254  -2.4874  -1.2335   4.8348
 SMR  H31   H  HCH3  0   0.247  -3.6862  -2.5849   1.9972
 SMR  H31A  H  HCH3  0   0.241  -3.9311  -2.3571   3.7210
 SMR  H31B  H  HCH3  0   0.249  -4.9429  -1.5017   2.5669
 SMR  H32   H  HCH3  0   0.249  -2.0146   2.5915   0.3037
 SMR  H32A  H  HCH3  0   0.241  -0.6069   2.9349   1.2981
 SMR  H32B  H  HCH3  0   0.273  -0.5557   1.6169   0.1468
 SMR  H34   H  HCH3  0   0.231  -6.7009  -0.7720  -1.6796
 SMR  H34A  H  HCH3  0   0.224  -7.0994   0.3250  -3.0096
 SMR  H34B  H  HCH3  0   0.225  -7.4050  -1.4030  -3.1716
 SMR  H35   H  HCH2  0   0.193  -5.3589  -0.7863  -4.4337
 SMR  H35A  H  HCH2  0   0.193  -4.9865  -1.8980  -3.1166
 SMR  HN15  H  HNR5  0   0.413   1.7821   5.1776   0.8138
 SMR  C18   C  CH2   0  -0.295   0.6722  -2.5816  -0.9501

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
 SMR  C10  C1    single    1.524  0.020  1.524
 SMR  O6   C1    single    1.430  0.020  1.430
 SMR  C1   C5    single    1.531  0.020  1.531
 SMR  C1   C2    single    1.523  0.020  1.523
 SMR  C2   C3    single    1.524  0.020  1.524
 SMR  C2   H2    single    0.970  0.020  1.090
 SMR  C2   H2A   single    0.970  0.020  1.090
 SMR  C3   C4    single    1.521  0.020  1.521
 SMR  C3   H3    single    0.970  0.020  1.090
 SMR  C3   H3A   single    0.970  0.020  1.090
 SMR  N39  C4    single    1.451  0.020  1.451
 SMR  C4   H4    single    0.970  0.020  1.090
 SMR  C4   H4A   single    0.970  0.020  1.090
 SMR  C5   N39   single    1.447  0.020  1.447
 SMR  C5   H5    single    0.970  0.020  1.090
 SMR  C5   H5A   single    0.970  0.020  1.090
 SMR  C7   O6    single    1.356  0.020  1.356
 SMR  C8   C7    aromatic  1.380  0.020  1.380
 SMR  C11  C7    aromatic  1.416  0.020  1.416
 SMR  C14  C8    aromatic  1.408  0.020  1.408
 SMR  C8   C9    single    1.499  0.020  1.499
 SMR  C9   C10   single    1.525  0.020  1.525
 SMR  C9   H9    single    0.970  0.020  1.090
 SMR  C9   H9A   single    0.970  0.020  1.090
 SMR  C10  H10   single    0.970  0.020  1.090
 SMR  C10  H10A  single    0.970  0.020  1.090
 SMR  C12  C11   aromatic  1.371  0.020  1.371
 SMR  C11  H11   single    0.930  0.020  1.080
 SMR  C13  C12   aromatic  1.400  0.020  1.400
 SMR  C12  H12   single    0.930  0.020  1.080
 SMR  N15  C13   aromatic  1.356  0.020  1.356
 SMR  C13  C14   aromatic  1.402  0.020  1.402
 SMR  C17  C14   aromatic  1.420  0.020  1.420
 SMR  N16  N15   aromatic  1.331  0.020  1.331
 SMR  N16  C17   aromatic  1.313  0.020  1.313
 SMR  C17  H17   single    0.930  0.020  1.080
 SMR  C19  C18   single    1.531  0.020  1.531
 SMR  N39  C18   single    1.450  0.020  1.450
 SMR  C18  H18   single    0.970  0.020  1.090
 SMR  C18  H18A  single    0.970  0.020  1.090
 SMR  O21  C19   single    1.401  0.020  1.401
 SMR  C19  C20   single    1.518  0.020  1.518
 SMR  C19  H19   single    0.970  0.020  1.090
 SMR  N22  C20   single    1.460  0.020  1.460
 SMR  C20  H20   single    0.970  0.020  1.090
 SMR  C20  H20A  single    0.970  0.020  1.090
 SMR  O21  HO21  single    0.850  0.020  0.980
 SMR  S36  N22   single    1.648  0.020  1.648
 SMR  N22  C23   single    1.457  0.020  1.457
 SMR  C24  C23   single    1.516  0.020  1.516
 SMR  C23  H23   single    0.970  0.020  1.090
 SMR  C23  H23A  single    0.970  0.020  1.090
 SMR  O33  C24   single    1.400  0.020  1.400
 SMR  C24  H24   single    0.970  0.020  1.090
 SMR  C24  H24A  single    0.970  0.020  1.090
 SMR  C26  C25   aromatic  1.409  0.020  1.409
 SMR  C25  S36   single    1.793  0.020  1.793
 SMR  C25  C30   aromatic  1.406  0.020  1.406
 SMR  C32  C26   single    1.502  0.020  1.502
 SMR  C27  C26   aromatic  1.390  0.020  1.390
 SMR  C27  C28   aromatic  1.382  0.020  1.382
 SMR  C27  H27   single    0.930  0.020  1.080
 SMR  C28  C29   aromatic  1.381  0.020  1.381
 SMR  C28  H28   single    0.930  0.020  1.080
 SMR  C29  C30   aromatic  1.395  0.020  1.395
 SMR  C29  H29   single    0.930  0.020  1.080
 SMR  C30  C31   single    1.507  0.020  1.507
 SMR  C31  H31   single    0.970  0.020  1.090
 SMR  C31  H31A  single    0.970  0.020  1.090
 SMR  C31  H31B  single    0.970  0.020  1.090
 SMR  C32  H32   single    0.970  0.020  1.090
 SMR  C32  H32A  single    0.970  0.020  1.090
 SMR  C32  H32B  single    0.970  0.020  1.090
 SMR  O33  C35   single    1.407  0.020  1.407
 SMR  C34  C35   single    1.512  0.020  1.512
 SMR  C34  H34   single    0.970  0.020  1.090
 SMR  C34  H34A  single    0.970  0.020  1.090
 SMR  C34  H34B  single    0.970  0.020  1.090
 SMR  C35  H35   single    0.970  0.020  1.090
 SMR  C35  H35A  single    0.970  0.020  1.090
 SMR  O38  S36   double    1.456  0.020  1.456
 SMR  S36  O37   double    1.457  0.020  1.457
 SMR  N15  HN15  single    0.860  0.020  1.020

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
 SMR  C10   C1   O6    109.22  3.000
 SMR  O6    C1   C5    109.49  3.000
 SMR  C10   C1   C5    111.12  3.000
 SMR  C5    C1   C2    108.90  3.000
 SMR  O6    C1   C2    106.12  3.000
 SMR  C10   C1   C2    111.84  3.000
 SMR  H2A   C2   H2    106.60  3.000
 SMR  H2A   C2   C3    111.26  3.000
 SMR  H2    C2   C3    109.41  3.000
 SMR  H2A   C2   C1    109.99  3.000
 SMR  H2    C2   C1    107.49  3.000
 SMR  C3    C2   C1    111.88  3.000
 SMR  H3A   C3   H3    106.95  3.000
 SMR  H3A   C3   C4    109.20  3.000
 SMR  H3    C3   C4    109.40  3.000
 SMR  H3A   C3   C2    110.33  3.000
 SMR  H3    C3   C2    109.85  3.000
 SMR  C4    C3   C2    111.03  3.000
 SMR  H4A   C4   H4    106.91  3.000
 SMR  H4A   C4   N39   108.72  3.000
 SMR  H4    C4   N39   111.46  3.000
 SMR  H4A   C4   C3    109.82  3.000
 SMR  H4    C4   C3    109.63  3.000
 SMR  N39   C4   C3    110.22  3.000
 SMR  H5A   C5   H5    106.07  3.000
 SMR  H5A   C5   N39   111.87  3.000
 SMR  H5    C5   N39   109.41  3.000
 SMR  H5A   C5   C1    107.95  3.000
 SMR  H5    C5   C1    110.11  3.000
 SMR  N39   C5   C1    111.30  3.000
 SMR  C7    O6   C1    117.35  3.000
 SMR  C11   C7   C8    121.81  3.000
 SMR  C11   C7   O6    115.48  3.000
 SMR  C8    C7   O6    122.70  3.000
 SMR  C14   C8   C9    122.11  3.000
 SMR  C9    C8   C7    121.34  3.000
 SMR  C14   C8   C7    116.55  3.000
 SMR  H9A   C9   H9    105.64  3.000
 SMR  H9A   C9   C10   109.87  3.000
 SMR  H9    C9   C10   110.49  3.000
 SMR  H9A   C9   C8    110.20  3.000
 SMR  H9    C9   C8    109.53  3.000
 SMR  C10   C9   C8    110.98  3.000
 SMR  H10A  C10  H10   106.76  3.000
 SMR  H10A  C10  C9    110.44  3.000
 SMR  H10   C10  C9    110.04  3.000
 SMR  H10A  C10  C1    109.89  3.000
 SMR  H10   C10  C1    108.44  3.000
 SMR  C9    C10  C1    111.15  3.000
 SMR  H11   C11  C12   119.87  3.000
 SMR  H11   C11  C7    118.22  3.000
 SMR  C12   C11  C7    121.91  3.000
 SMR  H12   C12  C13   121.99  3.000
 SMR  H12   C12  C11   121.23  3.000
 SMR  C13   C12  C11   116.77  3.000
 SMR  N15   C13  C14   106.03  3.000
 SMR  C14   C13  C12   121.79  3.000
 SMR  N15   C13  C12   132.18  3.000
 SMR  C17   C14  C13   104.02  3.000
 SMR  C17   C14  C8    134.82  3.000
 SMR  C13   C14  C8    121.16  3.000
 SMR  HN15  N15  N16   119.74  3.000
 SMR  HN15  N15  C13   127.94  3.000
 SMR  N16   N15  C13   112.31  3.000
 SMR  C17   N16  N15   106.72  3.000
 SMR  H17   C17  N16   120.42  3.000
 SMR  H17   C17  C14   128.66  3.000
 SMR  N16   C17  C14   110.91  3.000
 SMR  H19   C19  O21   110.41  3.000
 SMR  H19   C19  C20   107.75  3.000
 SMR  O21   C19  C20   109.65  3.000
 SMR  H19   C19  C18   108.52  3.000
 SMR  C20   C19  C18   110.87  3.000
 SMR  O21   C19  C18   109.63  3.000
 SMR  H20A  C20  H20   105.71  3.000
 SMR  H20A  C20  N22   110.56  3.000
 SMR  H20   C20  N22   109.45  3.000
 SMR  H20A  C20  C19   109.00  3.000
 SMR  H20   C20  C19   109.60  3.000
 SMR  N22   C20  C19   112.30  3.000
 SMR  HO21  O21  C19   104.51  3.000
 SMR  S36   N22  C23   120.01  3.000
 SMR  C23   N22  C20   117.02  3.000
 SMR  S36   N22  C20   117.53  3.000
 SMR  H23A  C23  H23   106.12  3.000
 SMR  H23A  C23  C24   108.90  3.000
 SMR  H23   C23  C24   110.54  3.000
 SMR  H23A  C23  N22   107.28  3.000
 SMR  H23   C23  N22   109.59  3.000
 SMR  C24   C23  N22   114.05  3.000
 SMR  H24A  C24  H24   106.42  3.000
 SMR  H24A  C24  O33   111.12  3.000
 SMR  H24   C24  O33   111.75  3.000
 SMR  H24A  C24  C23   109.91  3.000
 SMR  H24   C24  C23   108.79  3.000
 SMR  O33   C24  C23   108.81  3.000
 SMR  S36   C25  C30   121.12  3.000
 SMR  C30   C25  C26   121.68  3.000
 SMR  S36   C25  C26   117.17  3.000
 SMR  C32   C26  C27   116.61  3.000
 SMR  C27   C26  C25   117.94  3.000
 SMR  C32   C26  C25   125.41  3.000
 SMR  H27   C27  C28   119.73  3.000
 SMR  H27   C27  C26   118.78  3.000
 SMR  C28   C27  C26   121.49  3.000
 SMR  H28   C28  C29   120.12  3.000
 SMR  H28   C28  C27   120.27  3.000
 SMR  C29   C28  C27   119.61  3.000
 SMR  H29   C29  C30   118.60  3.000
 SMR  H29   C29  C28   119.59  3.000
 SMR  C30   C29  C28   121.81  3.000
 SMR  C31   C30  C29   115.78  3.000
 SMR  C31   C30  C25   126.75  3.000
 SMR  C29   C30  C25   117.46  3.000
 SMR  H31B  C31  H31A  107.68  3.000
 SMR  H31B  C31  H31   107.43  3.000
 SMR  H31A  C31  H31   107.52  3.000
 SMR  H31B  C31  C30   112.63  3.000
 SMR  H31A  C31  C30   108.81  3.000
 SMR  H31   C31  C30   112.53  3.000
 SMR  H32B  C32  H32A  107.01  3.000
 SMR  H32B  C32  H32   108.18  3.000
 SMR  H32A  C32  H32   107.88  3.000
 SMR  H32B  C32  C26   110.09  3.000
 SMR  H32A  C32  C26   109.74  3.000
 SMR  H32   C32  C26   113.70  3.000
 SMR  C35   O33  C24   114.50  3.000
 SMR  H34B  C34  H34A  107.83  3.000
 SMR  H34B  C34  H34   108.25  3.000
 SMR  H34A  C34  H34   108.47  3.000
 SMR  H34B  C34  C35   109.98  3.000
 SMR  H34A  C34  C35   111.47  3.000
 SMR  H34   C34  C35   110.73  3.000
 SMR  H35A  C35  H35   106.72  3.000
 SMR  H35A  C35  C34   109.99  3.000
 SMR  H35   C35  C34   110.17  3.000
 SMR  H35A  C35  O33   110.23  3.000
 SMR  H35   C35  O33   110.88  3.000
 SMR  C34   C35  O33   108.83  3.000
 SMR  O38   S36  O37   117.06  3.000
 SMR  O37   S36  C25   108.09  3.000
 SMR  O38   S36  C25   109.36  3.000
 SMR  O37   S36  N22   108.07  3.000
 SMR  O38   S36  N22   110.86  3.000
 SMR  C25   S36  N22   102.36  3.000
 SMR  C18   N39  C5    113.22  3.000
 SMR  C18   N39  C4    114.82  3.000
 SMR  C5    N39  C4    111.49  3.000
 SMR  H18A  C18  H18   106.88  3.000
 SMR  H18A  C18  N39   113.30  3.000
 SMR  H18   C18  N39   108.20  3.000
 SMR  H18A  C18  C19   110.24  3.000
 SMR  H18   C18  C19   108.83  3.000
 SMR  N39   C18  C19   109.26  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
 SMR  CONST_01  C13   C14  C8   C7      0.00   0.0  0
 SMR  CONST_02  C17   C14  C8   C7    180.00   0.0  0
 SMR  CONST_03  C13   C12  C11  C7      0.00   0.0  0
 SMR  CONST_04  C12   C11  C7   C8      0.00   0.0  0
 SMR  CONST_05  C12   C13  C14  C8      0.00   0.0  0
 SMR  CONST_06  N15   C13  C14  C8    180.00   0.0  0
 SMR  CONST_07  N16   C17  C14  C8    180.00   0.0  0
 SMR  CONST_08  C14   C8   C7   C11     0.00   0.0  0
 SMR  CONST_09  N15   C13  C12  C11   180.00   0.0  0
 SMR  CONST_10  C14   C13  C12  C11     0.00   0.0  0
 SMR  CONST_11  N16   N15  C13  C12   180.00   0.0  0
 SMR  CONST_12  C17   C14  C13  C12   180.00   0.0  0
 SMR  CONST_13  C17   N16  N15  C13     0.00   0.0  0
 SMR  CONST_14  N16   C17  C14  C13     0.00   0.0  0
 SMR  CONST_15  N16   N15  C13  C14     0.00   0.0  0
 SMR  CONST_16  N15   N16  C17  C14     0.00   0.0  0
 SMR  CONST_17  C17   C14  C13  N15     0.00   0.0  0
 SMR  CONST_18  C28   C27  C26  C25     0.00   0.0  0
 SMR  CONST_19  C28   C29  C30  C25     0.00   0.0  0
 SMR  CONST_20  C29   C30  C25  C26     0.00   0.0  0
 SMR  CONST_21  C29   C28  C27  C26     0.00   0.0  0
 SMR  CONST_22  C30   C25  C26  C27     0.00   0.0  0
 SMR  CONST_23  C30   C29  C28  C27     0.00   0.0  0
 SMR  CONST_24  C31   C30  C25  C26   180.00   0.0  0
 SMR  CONST_25  S36   C25  C26  C27   180.00   0.0  0
 SMR  CONST_26  C32   C26  C27  C28   180.00   0.0  0
 SMR  CONST_27  C31   C30  C29  C28   180.00   0.0  0
 SMR  CONST_28  S36   C25  C30  C29   180.00   0.0  0
 SMR  CONST_29  C32   C26  C25  C30   180.00   0.0  0
 SMR  CONST_30  H11   C11  C7   O6      0.00   0.0  0
 SMR  CONST_31  H12   C12  C11  C7    180.00   0.0  0
 SMR  CONST_32  H17   C17  C14  C8      0.00   0.0  0
 SMR  CONST_33  HN15  N15  C13  C12     0.00   0.0  0
 SMR  CONST_34  H27   C27  C26  C25   180.00   0.0  0
 SMR  CONST_35  H29   C29  C30  C25   180.00   0.0  0
 SMR  CONST_36  H28   C28  C27  C26   180.00   0.0  0
 SMR  Var_01    C8    C9   C10  C1     41.00  30.0  1
 SMR  Var_02    C8    C7   O6   C1    -19.81  30.0  1
 SMR  Var_03    C4    N39  C5   C1    -62.37  30.0  1
 SMR  Var_04    C4    C3   C2   C1     51.97  30.0  1
 SMR  Var_05    N39   C4   C3   C2    -55.03  30.0  1
 SMR  Var_06    C5    N39  C4   C3     60.69  30.0  1
 SMR  Var_07    C10   C9   C8   C7    -12.23  30.0  1
 SMR  Var_08    C19   C18  N39  C4    152.49  30.0  3
 SMR  Var_09    C26   C25  S36  N22    60.64  30.0  2
 SMR  Var_10    H32   C32  C26  C25    47.50  30.0  2
 SMR  Var_11    H31   C31  C30  C25    60.35  30.0  2
 SMR  Var_12    C25   S36  N22  C20    68.23  30.0  1
 SMR  Var_13    S36   N22  C20  C19  -123.14  30.0  1
 SMR  Var_14    C24   C23  N22  C20    73.44  30.0  3
 SMR  Var_15    O33   C24  C23  N22    64.87  30.0  2
 SMR  Var_16    C34   C35  O33  C24   178.03  30.0  3
 SMR  Var_17    H34   C34  C35  O33   -59.17  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
 SMR  chir_01  C1   O6   C5   C2   positiv
 SMR  chir_02  C19  O21  C20  C18  positiv

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
 SMR  plan-1  C25   0.020
 SMR  plan-1  C26   0.020
 SMR  plan-1  C27   0.020
 SMR  plan-1  C28   0.020
 SMR  plan-1  C29   0.020
 SMR  plan-1  C30   0.020
 SMR  plan-1  C31   0.020
 SMR  plan-1  C32   0.020
 SMR  plan-1  S36   0.020
 SMR  plan-1  H27   0.020
 SMR  plan-1  H28   0.020
 SMR  plan-1  H29   0.020
 SMR  plan-2  O6    0.020
 SMR  plan-2  C7    0.020
 SMR  plan-2  C8    0.020
 SMR  plan-2  C9    0.020
 SMR  plan-2  C11   0.020
 SMR  plan-2  C12   0.020
 SMR  plan-2  C13   0.020
 SMR  plan-2  C14   0.020
 SMR  plan-2  N15   0.020
 SMR  plan-2  N16   0.020
 SMR  plan-2  C17   0.020
 SMR  plan-2  H11   0.020
 SMR  plan-2  H12   0.020
 SMR  plan-2  H17   0.020
 SMR  plan-2  HN15  0.020

