# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 16 14:14:39 2020
#   Inital geometry file: a 230 line input string
#   Ligand name: [(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(2~{R})-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-5-oxidanylidene-pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CCC(=O)NCc1ccc(OCCN2CCOCC2)cc1)[C@H]3CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[S](O)(=O)=O
#
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
 99N  99N  '[(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(2~{R})-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-5-oxidanylidene-pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate'  ligand  102  47  .  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_99N
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
 99N  O2   O  OS    -1  -0.745  -12.2171   1.2817  -0.9747
 99N  O3   O  OS     0  -0.738  -13.6358  -0.3620   0.1882
 99N  C41  C  CH3    0  -0.691   -2.1963  -1.2023  -0.1720
 99N  C42  C  CH2    0  -0.450   -5.7421   1.0301  -1.8544
 99N  C43  C  C1     0  -0.331   -7.1838   0.6478  -1.7941
 99N  C44  C  C      0   0.201   -7.7326  -0.1057  -0.8428
 99N  C45  C  CH2    0  -0.525   -9.1928  -0.4727  -0.9076
 99N  C46  C  CH3    0  -0.679   -6.7800  -2.1532   0.1878
 99N  C11  C  CH1    0  -0.180   -3.5281   0.9044  -0.6998
 99N  C12  C  CT     0  -0.050   -2.5778   0.2089   0.2891
 99N  C13  C  CH1    0  -0.166   -1.3505   1.1490   0.1871
 99N  C14  C  CH2    0  -0.448   -1.2780   1.4776  -1.3299
 99N  C15  C  CH2    0  -0.441   -2.6634   1.1606  -1.9269
 99N  C16  C  CH1    0  -0.236    0.0046   0.6854   0.7430
 99N  C17  C  CH2    0  -0.404    1.0236   1.8206   0.5670
 99N  C18  C  CH2    0  -0.595    2.4469   1.4623   0.9708
 99N  C19  C  C      0   0.575    3.4261   2.5984   0.7574
 99N  C22  C  CH2    0  -0.316    5.7909   3.1938   0.5367
 99N  C23  C  CR6    0   0.026    7.1010   2.5010   0.2915
 99N  C24  C  CR16   0  -0.276    8.0004   2.2776   1.3320
 99N  C25  C  CR16   0  -0.338    9.2057   1.6359   1.1136
 99N  C26  C  CR6    0   0.381    9.5438   1.1931  -0.1666
 99N  C27  C  CR16   0  -0.372    8.6507   1.4014  -1.2165
 99N  C28  C  CR16   0  -0.267    7.4459   2.0499  -0.9763
 99N  C30  C  CH2    0  -0.217   11.1261   0.0826  -1.5549
 99N  S1   S  S      0   1.563  -12.4623   0.5074   0.2464
 99N  O4   O  OC2    0  -0.630  -11.2623  -0.6018   0.3270
 99N  C5   C  CH1    0   0.074   -9.9130  -0.1263   0.3872
 99N  C6   C  CH2    0  -0.460   -9.2195  -0.7620   1.5752
 99N  C7   C  CH2    0  -0.437   -7.7606  -0.3254   1.6250
 99N  C8   C  CT     0  -0.123   -6.9500  -0.6339   0.3481
 99N  C9   C  CH1    0  -0.179   -5.5793   0.0807   0.4574
 99N  C10  C  CH1    0  -0.242   -4.8720   0.2226  -0.8981
 99N  O20  O  O      0  -0.508    3.0864   3.7746   0.7383
 99N  N21  N  NH1    0  -0.637    4.7102   2.2278   0.6191
 99N  O29  O  O2     0  -0.464   10.7383   0.5878  -0.2907
 99N  C31  C  CH2    0  -0.292   12.5003  -0.5365  -1.4205
 99N  N32  N  NT     0  -0.417   12.5741  -1.5867  -0.4282
 99N  C33  C  CH2    0  -0.303   13.9489  -1.9646  -0.1593
 99N  C34  C  CH2    0  -0.188   13.9969  -3.0145   0.9333
 99N  O35  O  O2     0  -0.485   13.2376  -4.1534   0.5930
 99N  C36  C  CH2    0  -0.184   11.8997  -3.8002   0.3212
 99N  C37  C  CH2    0  -0.311   11.8022  -2.7633  -0.7813
 99N  C38  C  CH3    0  -0.674   -0.0681   0.2447   2.2024
 99N  C39  C  CH2    0  -0.412   -3.3044   0.1679   1.6340
 99N  C40  C  CH2    0  -0.444   -4.6553  -0.5403   1.5121
 99N  O47  O  OS     0  -0.745  -12.3522   1.3031   1.4730
 99N  H1   H  HCH3   0   0.232   -1.5534  -1.1837  -1.0533
 99N  H2   H  HCH3   0   0.229   -1.6496  -1.7337   0.6093
 99N  H3   H  HCH3   0   0.233   -3.0631  -1.8129  -0.4255
 99N  H4   H  HCH2   0   0.237   -5.3827   0.9176  -2.8820
 99N  H5   H  HCH2   0   0.222   -5.6386   2.1007  -1.6300
 99N  H6   H  H      0   0.222   -7.8158   1.0156  -2.5987
 99N  H7   H  HCH2   0   0.247   -9.6700   0.0391  -1.7458
 99N  H8   H  HCH2   0   0.232   -9.3053  -1.5485  -1.0855
 99N  H9   H  HCH3   0   0.233   -6.0523  -2.3846  -0.5914
 99N  H10  H  HCH3   0   0.229   -6.4429  -2.6217   1.1137
 99N  H11  H  HCH3   0   0.236   -7.7132  -2.6418  -0.0914
 99N  H12  H  HCH1   0   0.205   -3.7495   1.8884  -0.2560
 99N  H13  H  HCH1   0   0.204   -1.6200   2.0683   0.7262
 99N  H14  H  HCH2   0   0.231   -1.0053   2.5211  -1.4919
 99N  H15  H  HCH2   0   0.218   -0.5004   0.8799  -1.8134
 99N  H16  H  HCH2   0   0.216   -2.6288   0.2707  -2.5616
 99N  H17  H  HCH2   0   0.229   -3.0479   1.9729  -2.5452
 99N  H18  H  HCH1   0   0.206    0.3458  -0.1687   0.1422
 99N  H19  H  HCH2   0   0.240    1.0340   2.1352  -0.4788
 99N  H20  H  HCH2   0   0.215    0.6836   2.6867   1.1429
 99N  H21  H  HCH2   0   0.270    2.5010   1.2028   2.0327
 99N  H22  H  HCH2   0   0.251    2.7843   0.5734   0.4296
 99N  H23  H  HCH2   0   0.247    5.8473   3.7799   1.4587
 99N  H24  H  HCH2   0   0.250    5.5823   3.8989  -0.2708
 99N  H25  H  HCR6   0   0.254    7.7568   2.6144   2.3326
 99N  H26  H  HCR6   0   0.261    9.8959   1.4746   1.9323
 99N  H27  H  HCR6   0   0.280    8.8770   1.0778  -2.2233
 99N  H28  H  HCR6   0   0.256    6.7682   2.2108  -1.8067
 99N  H29  H  HCH2   0   0.229   10.3928  -0.6453  -1.9195
 99N  H30  H  HCH2   0   0.242   11.1803   0.8850  -2.2991
 99N  H31  H  HCH1   0   0.221   -9.8911   0.9621   0.5189
 99N  H32  H  HCH2   0   0.241   -9.7204  -0.4609   2.4986
 99N  H33  H  HCH2   0   0.224   -9.3015  -1.8514   1.5114
 99N  H34  H  HCH2   0   0.224   -7.7277   0.7558   1.8013
 99N  H35  H  HCH2   0   0.238   -7.2771  -0.7900   2.4867
 99N  H36  H  HCH1   0   0.204   -5.7914   1.1101   0.7866
 99N  H37  H  HCH1   0   0.212   -4.7119  -0.7724  -1.3345
 99N  H38  H  HNH1   0   0.400    4.9500   1.2524   0.6960
 99N  H39  H  HCH2   0   0.208   12.7971  -0.8854  -2.4244
 99N  H40  H  HCH2   0   0.244   13.2120   0.2459  -1.1428
 99N  H42  H  HCH2   0   0.196   14.4550  -2.3488  -1.0627
 99N  H43  H  HCH2   0   0.242   14.5088  -1.0863   0.1724
 99N  H44  H  HCH2   0   0.236   15.0248  -3.3428   1.0942
 99N  H45  H  HCH2   0   0.199   13.6311  -2.5762   1.8729
 99N  H46  H  HCH2   0   0.236   11.3754  -4.7099   0.0245
 99N  H47  H  HCH2   0   0.200   11.4136  -3.4104   1.2272
 99N  H48  H  HCH2   0   0.245   10.7494  -2.5024  -0.9068
 99N  H49  H  HCH2   0   0.197   12.1419  -3.2014  -1.7370
 99N  H50  H  HCH3   0   0.212   -0.4615   1.0453   2.8339
 99N  H51  H  HCH3   0   0.233   -0.7085  -0.6257   2.3310
 99N  H52  H  HCH3   0   0.234    0.9121  -0.0317   2.5915
 99N  H53  H  HCH2   0   0.225   -2.7171  -0.3381   2.4024
 99N  H54  H  HCH2   0   0.207   -3.4572   1.1953   1.9875
 99N  H55  H  HCH2   0   0.232   -5.1442  -0.5338   2.4892
 99N  H56  H  HCH2   0   0.222   -4.4760  -1.5926   1.2793

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
 99N  O3   S1   deloc     1.462  0.020  1.462
 99N  O47  S1   deloc     1.466  0.020  1.466
 99N  S1   O2   deloc     1.466  0.020  1.466
 99N  S1   O4   single    1.636  0.020  1.636
 99N  O4   C5   single    1.432  0.020  1.432
 99N  C5   C45  single    1.522  0.020  1.522
 99N  C5   C6   single    1.515  0.020  1.515
 99N  C45  C44  single    1.507  0.020  1.507
 99N  C6   C7   single    1.524  0.020  1.524
 99N  C44  C43  double    1.332  0.020  1.332
 99N  C44  C8   single    1.520  0.020  1.520
 99N  C7   C8   single    1.544  0.020  1.544
 99N  C43  C42  single    1.493  0.020  1.493
 99N  C8   C9   single    1.550  0.020  1.550
 99N  C8   C46  single    1.537  0.020  1.537
 99N  C42  C10  single    1.524  0.020  1.524
 99N  C9   C10  single    1.536  0.020  1.536
 99N  C9   C40  single    1.534  0.020  1.534
 99N  C10  C11  single    1.520  0.020  1.520
 99N  C40  C39  single    1.530  0.020  1.530
 99N  C11  C15  single    1.523  0.020  1.523
 99N  C11  C12  single    1.538  0.020  1.538
 99N  C39  C12  single    1.529  0.020  1.529
 99N  C15  C14  single    1.541  0.020  1.541
 99N  C12  C13  single    1.549  0.020  1.549
 99N  C12  C41  single    1.533  0.020  1.533
 99N  C14  C13  single    1.554  0.020  1.554
 99N  C13  C16  single    1.536  0.020  1.536
 99N  O20  C19  double    1.224  0.020  1.224
 99N  C18  C19  single    1.515  0.020  1.515
 99N  C18  C17  single    1.522  0.020  1.522
 99N  C19  N21  single    1.344  0.020  1.344
 99N  C16  C38  single    1.526  0.020  1.526
 99N  C16  C17  single    1.536  0.020  1.536
 99N  C34  O35  single    1.411  0.020  1.411
 99N  C34  C33  single    1.516  0.020  1.516
 99N  O35  C36  single    1.410  0.020  1.410
 99N  C24  C25  aromatic  1.383  0.020  1.383
 99N  C24  C23  aromatic  1.393  0.020  1.393
 99N  C25  C26  aromatic  1.396  0.020  1.396
 99N  C33  N32  single    1.451  0.020  1.451
 99N  N21  C22  single    1.452  0.020  1.452
 99N  C22  C23  single    1.502  0.020  1.502
 99N  C23  C28  aromatic  1.389  0.020  1.389
 99N  C36  C37  single    1.517  0.020  1.517
 99N  C26  O29  single    1.345  0.020  1.345
 99N  C26  C27  aromatic  1.394  0.020  1.394
 99N  O29  C30  single    1.416  0.020  1.416
 99N  N32  C37  single    1.451  0.020  1.451
 99N  N32  C31  single    1.447  0.020  1.447
 99N  C28  C27  aromatic  1.389  0.020  1.389
 99N  C30  C31  single    1.513  0.020  1.513
 99N  C41  H1   single    0.970  0.020  1.090
 99N  C41  H2   single    0.970  0.020  1.090
 99N  C41  H3   single    0.970  0.020  1.090
 99N  C42  H4   single    0.970  0.020  1.090
 99N  C42  H5   single    0.970  0.020  1.090
 99N  C43  H6   single    0.930  0.020  1.080
 99N  C45  H7   single    0.970  0.020  1.090
 99N  C45  H8   single    0.970  0.020  1.090
 99N  C46  H9   single    0.970  0.020  1.090
 99N  C46  H10  single    0.970  0.020  1.090
 99N  C46  H11  single    0.970  0.020  1.090
 99N  C11  H12  single    0.970  0.020  1.090
 99N  C13  H13  single    0.970  0.020  1.090
 99N  C14  H14  single    0.970  0.020  1.090
 99N  C14  H15  single    0.970  0.020  1.090
 99N  C15  H16  single    0.970  0.020  1.090
 99N  C15  H17  single    0.970  0.020  1.090
 99N  C16  H18  single    0.970  0.020  1.090
 99N  C17  H19  single    0.970  0.020  1.090
 99N  C17  H20  single    0.970  0.020  1.090
 99N  C18  H21  single    0.970  0.020  1.090
 99N  C18  H22  single    0.970  0.020  1.090
 99N  C22  H23  single    0.970  0.020  1.090
 99N  C22  H24  single    0.970  0.020  1.090
 99N  C24  H25  single    0.930  0.020  1.080
 99N  C25  H26  single    0.930  0.020  1.080
 99N  C27  H27  single    0.930  0.020  1.080
 99N  C28  H28  single    0.930  0.020  1.080
 99N  C30  H29  single    0.970  0.020  1.090
 99N  C30  H30  single    0.970  0.020  1.090
 99N  C5   H31  single    0.970  0.020  1.090
 99N  C6   H32  single    0.970  0.020  1.090
 99N  C6   H33  single    0.970  0.020  1.090
 99N  C7   H34  single    0.970  0.020  1.090
 99N  C7   H35  single    0.970  0.020  1.090
 99N  C9   H36  single    0.970  0.020  1.090
 99N  C10  H37  single    0.970  0.020  1.090
 99N  N21  H38  single    0.860  0.020  1.020
 99N  C31  H39  single    0.970  0.020  1.090
 99N  C31  H40  single    0.970  0.020  1.090
 99N  C33  H42  single    0.970  0.020  1.090
 99N  C33  H43  single    0.970  0.020  1.090
 99N  C34  H44  single    0.970  0.020  1.090
 99N  C34  H45  single    0.970  0.020  1.090
 99N  C36  H46  single    0.970  0.020  1.090
 99N  C36  H47  single    0.970  0.020  1.090
 99N  C37  H48  single    0.970  0.020  1.090
 99N  C37  H49  single    0.970  0.020  1.090
 99N  C38  H50  single    0.970  0.020  1.090
 99N  C38  H51  single    0.970  0.020  1.090
 99N  C38  H52  single    0.970  0.020  1.090
 99N  C39  H53  single    0.970  0.020  1.090
 99N  C39  H54  single    0.970  0.020  1.090
 99N  C40  H55  single    0.970  0.020  1.090
 99N  C40  H56  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
 99N  H3   C41  H2   106.98  3.000
 99N  H3   C41  H1   106.87  3.000
 99N  H2   C41  H1   106.94  3.000
 99N  H3   C41  C12  112.81  3.000
 99N  H2   C41  C12  110.95  3.000
 99N  H1   C41  C12  111.96  3.000
 99N  H5   C42  H4   105.13  3.000
 99N  H5   C42  C10  109.52  3.000
 99N  H4   C42  C10  110.31  3.000
 99N  H5   C42  C43  109.40  3.000
 99N  H4   C42  C43  109.20  3.000
 99N  C10  C42  C43  112.97  3.000
 99N  H6   C43  C44  118.71  3.000
 99N  H6   C43  C42  116.41  3.000
 99N  C44  C43  C42  124.87  3.000
 99N  C8   C44  C45  116.61  3.000
 99N  C8   C44  C43  122.96  3.000
 99N  C45  C44  C43  120.42  3.000
 99N  H8   C45  H7   106.89  3.000
 99N  H8   C45  C5   108.23  3.000
 99N  H7   C45  C5   109.86  3.000
 99N  H8   C45  C44  110.21  3.000
 99N  H7   C45  C44  110.02  3.000
 99N  C5   C45  C44  111.51  3.000
 99N  H11  C46  H10  106.83  3.000
 99N  H11  C46  H9   107.04  3.000
 99N  H10  C46  H9   108.00  3.000
 99N  H11  C46  C8   112.03  3.000
 99N  H10  C46  C8   111.72  3.000
 99N  H9   C46  C8   110.97  3.000
 99N  H12  C11  C10  105.99  3.000
 99N  H12  C11  C15  106.76  3.000
 99N  C10  C11  C15  118.19  3.000
 99N  H12  C11  C12  105.60  3.000
 99N  C15  C11  C12  104.09  3.000
 99N  C10  C11  C12  115.30  3.000
 99N  C39  C12  C13  116.78  3.000
 99N  C13  C12  C11   99.95  3.000
 99N  C39  C12  C11  106.51  3.000
 99N  C13  C12  C41  109.98  3.000
 99N  C39  C12  C41  110.99  3.000
 99N  C11  C12  C41  112.13  3.000
 99N  H13  C13  C16  106.93  3.000
 99N  H13  C13  C14  108.26  3.000
 99N  C16  C13  C14  112.08  3.000
 99N  H13  C13  C12  106.32  3.000
 99N  C16  C13  C12  119.46  3.000
 99N  C14  C13  C12  103.27  3.000
 99N  H15  C14  H14  106.23  3.000
 99N  H15  C14  C15  110.82  3.000
 99N  H14  C14  C15  111.34  3.000
 99N  H15  C14  C13  110.44  3.000
 99N  H14  C14  C13  111.04  3.000
 99N  C15  C14  C13  107.02  3.000
 99N  H17  C15  H16  106.74  3.000
 99N  H17  C15  C14  112.53  3.000
 99N  H16  C15  C14  111.33  3.000
 99N  H17  C15  C11  112.45  3.000
 99N  H16  C15  C11  110.40  3.000
 99N  C14  C15  C11  103.46  3.000
 99N  H18  C16  C38  108.26  3.000
 99N  H18  C16  C17  107.81  3.000
 99N  C38  C16  C17  110.77  3.000
 99N  H18  C16  C13  108.10  3.000
 99N  C17  C16  C13  108.71  3.000
 99N  C38  C16  C13  113.03  3.000
 99N  H20  C17  H19  106.20  3.000
 99N  H20  C17  C18  109.71  3.000
 99N  H19  C17  C18  108.24  3.000
 99N  H20  C17  C16  108.57  3.000
 99N  H19  C17  C16  109.21  3.000
 99N  C18  C17  C16  114.58  3.000
 99N  H22  C18  H21  105.79  3.000
 99N  H22  C18  C19  109.90  3.000
 99N  H21  C18  C19  106.41  3.000
 99N  H22  C18  C17  110.39  3.000
 99N  H21  C18  C17  111.06  3.000
 99N  C19  C18  C17  112.98  3.000
 99N  N21  C19  O20  121.90  3.000
 99N  N21  C19  C18  115.17  3.000
 99N  O20  C19  C18  122.91  3.000
 99N  H24  C22  H23  106.68  3.000
 99N  H24  C22  N21  109.23  3.000
 99N  H23  C22  N21  110.30  3.000
 99N  H24  C22  C23  110.10  3.000
 99N  H23  C22  C23  109.86  3.000
 99N  N21  C22  C23  110.59  3.000
 99N  C28  C23  C24  117.98  3.000
 99N  C28  C23  C22  121.01  3.000
 99N  C24  C23  C22  121.00  3.000
 99N  H25  C24  C25  119.08  3.000
 99N  H25  C24  C23  119.65  3.000
 99N  C25  C24  C23  121.27  3.000
 99N  H26  C25  C26  119.45  3.000
 99N  H26  C25  C24  120.35  3.000
 99N  C26  C25  C24  120.20  3.000
 99N  O29  C26  C27  124.52  3.000
 99N  C27  C26  C25  119.21  3.000
 99N  O29  C26  C25  116.26  3.000
 99N  H27  C27  C28  118.82  3.000
 99N  H27  C27  C26  121.50  3.000
 99N  C28  C27  C26  119.68  3.000
 99N  H28  C28  C27  118.63  3.000
 99N  H28  C28  C23  119.72  3.000
 99N  C27  C28  C23  121.65  3.000
 99N  H30  C30  H29  107.07  3.000
 99N  H30  C30  C31  108.36  3.000
 99N  H29  C30  C31  111.44  3.000
 99N  H30  C30  O29  111.03  3.000
 99N  H29  C30  O29  110.54  3.000
 99N  C31  C30  O29  108.39  3.000
 99N  O47  S1   O4   105.76  3.000
 99N  O4   S1   O3   100.81  3.000
 99N  O47  S1   O3   114.60  3.000
 99N  O4   S1   O2   106.04  3.000
 99N  O47  S1   O2   113.42  3.000
 99N  O3   S1   O2   114.53  3.000
 99N  C5   O4   S1   117.91  3.000
 99N  H31  C5   C6   108.25  3.000
 99N  H31  C5   O4   110.70  3.000
 99N  C6   C5   O4   108.96  3.000
 99N  H31  C5   C45  108.58  3.000
 99N  C6   C5   C45  110.79  3.000
 99N  O4   C5   C45  109.55  3.000
 99N  H33  C6   H32  106.80  3.000
 99N  H33  C6   C7   111.04  3.000
 99N  H32  C6   C7   109.41  3.000
 99N  H33  C6   C5   109.73  3.000
 99N  H32  C6   C5   109.70  3.000
 99N  C7   C6   C5   110.10  3.000
 99N  H35  C7   H34  106.24  3.000
 99N  H35  C7   C8   109.59  3.000
 99N  H34  C7   C8   108.33  3.000
 99N  H35  C7   C6   109.14  3.000
 99N  H34  C7   C6   108.46  3.000
 99N  C8   C7   C6   114.74  3.000
 99N  C9   C8   C7   108.30  3.000
 99N  C9   C8   C46  111.43  3.000
 99N  C7   C8   C46  109.99  3.000
 99N  C46  C8   C44  108.59  3.000
 99N  C9   C8   C44  110.51  3.000
 99N  C7   C8   C44  107.96  3.000
 99N  H36  C9   C40  106.79  3.000
 99N  H36  C9   C10  105.44  3.000
 99N  C40  C9   C10  111.53  3.000
 99N  H36  C9   C8   106.37  3.000
 99N  C40  C9   C8   113.25  3.000
 99N  C10  C9   C8   112.82  3.000
 99N  H37  C10  C9   109.53  3.000
 99N  H37  C10  C11  109.23  3.000
 99N  C9   C10  C11  109.49  3.000
 99N  H37  C10  C42  108.29  3.000
 99N  C11  C10  C42  110.42  3.000
 99N  C9   C10  C42  109.87  3.000
 99N  H38  N21  C22  118.12  3.000
 99N  H38  N21  C19  119.12  3.000
 99N  C22  N21  C19  122.26  3.000
 99N  C30  O29  C26  119.10  3.000
 99N  H40  C31  H39  106.39  3.000
 99N  H40  C31  N32  108.18  3.000
 99N  H39  C31  N32  112.38  3.000
 99N  H40  C31  C30  108.71  3.000
 99N  H39  C31  C30  107.03  3.000
 99N  N32  C31  C30  113.84  3.000
 99N  C37  N32  C33  109.76  3.000
 99N  C37  N32  C31  113.24  3.000
 99N  C33  N32  C31  111.37  3.000
 99N  H43  C33  H42  107.03  3.000
 99N  H43  C33  C34  108.75  3.000
 99N  H42  C33  C34  109.52  3.000
 99N  H43  C33  N32  109.41  3.000
 99N  H42  C33  N32  111.92  3.000
 99N  C34  C33  N32  110.12  3.000
 99N  H45  C34  H44  107.90  3.000
 99N  H45  C34  O35  110.42  3.000
 99N  H44  C34  O35  107.45  3.000
 99N  H45  C34  C33  109.23  3.000
 99N  H44  C34  C33  110.15  3.000
 99N  O35  C34  C33  111.61  3.000
 99N  C36  O35  C34  110.80  3.000
 99N  H47  C36  H46  107.89  3.000
 99N  H47  C36  C37  109.15  3.000
 99N  H46  C36  C37  109.96  3.000
 99N  H47  C36  O35  110.46  3.000
 99N  H46  C36  O35  107.43  3.000
 99N  C37  C36  O35  111.86  3.000
 99N  H49  C37  H48  106.96  3.000
 99N  H49  C37  C36  109.75  3.000
 99N  H48  C37  C36  108.00  3.000
 99N  H49  C37  N32  111.63  3.000
 99N  H48  C37  N32  110.31  3.000
 99N  C36  C37  N32  110.08  3.000
 99N  H52  C38  H51  106.51  3.000
 99N  H52  C38  H50  107.65  3.000
 99N  H51  C38  H50  107.80  3.000
 99N  H52  C38  C16  111.82  3.000
 99N  H51  C38  C16  111.83  3.000
 99N  H50  C38  C16  110.99  3.000
 99N  H54  C39  H53  106.39  3.000
 99N  H54  C39  C40  109.64  3.000
 99N  H53  C39  C40  108.45  3.000
 99N  H54  C39  C12  108.93  3.000
 99N  H53  C39  C12  112.08  3.000
 99N  C40  C39  C12  111.21  3.000
 99N  H56  C40  H55  105.64  3.000
 99N  H56  C40  C39  108.54  3.000
 99N  H55  C40  C39  108.73  3.000
 99N  H56  C40  C9   110.02  3.000
 99N  H55  C40  C9   110.06  3.000
 99N  C39  C40  C9   113.54  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
 99N  CONST_01  C26  C25  C24  C23     0.00   0.0  0
 99N  CONST_02  C26  C27  C28  C23     0.00   0.0  0
 99N  CONST_03  C27  C26  C25  C24     0.00   0.0  0
 99N  CONST_04  C27  C28  C23  C24     0.00   0.0  0
 99N  CONST_05  C28  C23  C24  C25     0.00   0.0  0
 99N  CONST_06  C28  C27  C26  C25     0.00   0.0  0
 99N  CONST_07  C25  C24  C23  C22   180.00   0.0  0
 99N  CONST_08  C27  C28  C23  C22   180.00   0.0  0
 99N  CONST_09  O29  C26  C25  C24   180.00   0.0  0
 99N  CONST_10  O29  C26  C27  C28   180.00   0.0  0
 99N  CONST_11  H26  C25  C24  C23   180.00   0.0  0
 99N  CONST_12  H27  C27  C28  C23   180.00   0.0  0
 99N  CONST_13  H28  C28  C23  C24   180.00   0.0  0
 99N  CONST_14  H25  C24  C25  C26   180.00   0.0  0
 99N  CONST_15  C22  N21  C19  C18   180.00   0.0  0
 99N  CONST_16  O20  C19  N21  C22     0.00   0.0  0
 99N  CONST_17  H38  N21  C19  C18     0.00   0.0  0
 99N  Var_01    C45  C44  C43  C42  -177.74  30.0  1
 99N  Var_02    C5   C45  C44  C43  -127.50  30.0  1
 99N  Var_03    C10  C42  C43  C44    13.11  30.0  1
 99N  Var_04    C13  C14  C15  C11     9.61  30.0  1
 99N  Var_05    C9   C40  C39  C12   -56.32  30.0  1
 99N  Var_06    C8   C7   C6   C5    -56.71  30.0  1
 99N  Var_07    O35  C34  C33  N32    57.34  30.0  1
 99N  Var_08    O35  C36  C37  N32   -56.88  30.0  1
 99N  Var_09    C36  C37  N32  C33    56.36  30.0  1
 99N  Var_10    C37  C36  O35  C34    56.87  30.0  1
 99N  Var_11    C37  N32  C33  C34   -56.67  30.0  1
 99N  Var_12    N21  C22  C23  C24  -100.80  30.0  2
 99N  Var_13    C33  N32  C31  C30  -169.03  30.0  1
 99N  Var_14    C23  C22  N21  C19  -176.12  30.0  3
 99N  Var_15    C31  C30  O29  C26   179.74  30.0  3
 99N  Var_16    O47  S1   O4   C5    -60.93  30.0  2
 99N  Var_17    N32  C31  C30  O29    57.44  30.0  3
 99N  Var_18    C19  C18  C17  C16   178.89  30.0  2
 99N  Var_19    O20  C19  C18  C17    24.78  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
 99N  chir_01  C11  C10  C15  C12  positiv
 99N  chir_02  C12  C13  C39  C11  negativ
 99N  chir_03  C13  C12  C14  C16  positiv
 99N  chir_04  C16  C13  C38  C17  positiv
 99N  chir_05  C5   O4   C45  C6   positiv
 99N  chir_06  C8   C7   C9   C44  positiv
 99N  chir_07  C9   C8   C10  C40  positiv
 99N  chir_08  C10  C11  C9   C42  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
 99N  plan-1  C22  0.020
 99N  plan-1  C23  0.020
 99N  plan-1  C24  0.020
 99N  plan-1  C25  0.020
 99N  plan-1  C26  0.020
 99N  plan-1  C27  0.020
 99N  plan-1  C28  0.020
 99N  plan-1  O29  0.020
 99N  plan-1  H25  0.020
 99N  plan-1  H26  0.020
 99N  plan-1  H27  0.020
 99N  plan-1  H28  0.020
 99N  plan-2  C18  0.020
 99N  plan-2  C19  0.020
 99N  plan-2  C22  0.020
 99N  plan-2  O20  0.020
 99N  plan-2  N21  0.020
 99N  plan-2  H38  0.020

