# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 26 23:08:30 2020
#   Inital geometry file: a 254 line input string
#   Ligand name: (2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-5,6,21,23-tetrahydroxy-27-methoxy-2,4,11,16,20,22,24,26-octamethyl-1,15-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)furo[2'',3'':7',8']naphtho[1',2':4,5]imidazo[1,2-a]pyridin-25-yl acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C)c5n6ccc(C)cc6nc5c4c3C2=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
 RXM  RXM  '(2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-5,6,21,23-tetrahydroxy-27-methoxy-2,4,11,16,20,22,24,26-octamethyl-1,15-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)furo[2'',3'':7',8']naphtho[1',2':4,5]imidazo[1,2-a]pyridin-25-yl acetate'  ligand  108  57  .  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_RXM
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
 RXM  N1   N  NH1   0  -0.772   92.4053  100.9792  42.5518
 RXM  C2   C  CR6   0   0.195   92.3699  102.2854  43.0801
 RXM  O11  O  O     0  -0.434   91.5029   99.9459  44.3420
 RXM  C15  C  C     0   0.461   91.9981   99.8696  43.2336
 RXM  C16  C  C     0  -0.062   92.1953   98.5697  42.5319
 RXM  C30  C  CH3   0  -0.704   91.0786   97.5878  42.7197
 RXM  C17  C  C1    0  -0.223   93.3137   98.2453  41.8562
 RXM  C18  C  C1    0  -0.263   94.5308   99.0151  41.6704
 RXM  C19  C  C1    0  -0.235   95.6000   98.5442  41.0178
 RXM  C20  C  CH1   0  -0.316   96.9184   99.2678  40.9038
 RXM  C31  C  CH3   0  -0.665   97.7270   99.0026  42.1777
 RXM  C21  C  CH1   0   0.069   96.7341  100.7704  40.6184
 RXM  O10  O  OH1   0  -0.661   96.0219  100.9684  39.4194
 RXM  C22  C  CH1   0  -0.282   98.0555  101.5389  40.5474
 RXM  C32  C  CH3   0  -0.669   99.0469  100.9376  39.5527
 RXM  C23  C  CH1   0   0.092   97.9162  103.0535  40.3004
 RXM  O9   O  OH1   0  -0.682   97.6410  103.2862  38.9378
 RXM  C24  C  CH1   0  -0.296   96.8949  103.7599  41.2181
 RXM  C33  C  CH3   0  -0.692   97.2293  103.5316  42.6909
 RXM  C25  C  CH1   0   0.051   96.7705  105.2538  40.8780
 RXM  O7   O  O2    0  -0.465   97.9783  105.9273  41.2803
 RXM  C35  C  C     0   0.579   98.8794  106.3013  40.3842
 RXM  O8   O  O     0  -0.466   98.8483  105.9940  39.2142
 RXM  C36  C  CH3   0  -0.770   99.9366  107.1668  41.0002
 RXM  C26  C  CH1   0  -0.304   95.5792  105.9664  41.5455
 RXM  C34  C  CH3   0  -0.673   94.2849  105.4653  40.9052
 RXM  C27  C  CH1   0   0.023   95.7239  107.4964  41.4604
 RXM  O6   O  O2    0  -0.491   95.8089  107.8453  40.0974
 RXM  C37  C  CH3   0  -0.399   96.2364  109.1656  39.8754
 RXM  C28  C  C1    0  -0.286   94.5983  108.2121  42.1517
 RXM  C29  C  C1    0   0.009   94.8141  108.8829  43.2758
 RXM  O5   O  O2    0  -0.469   93.8677  109.5094  44.0459
 RXM  C12  C  CT    0   0.378   92.8037  108.7702  44.5526
 RXM  O3   O  O2    0  -0.487   91.7954  108.6020  43.5596
 RXM  C6   C  C     0   0.396   91.5947  107.2913  43.3559
 RXM  C13  C  CH3   0  -0.683   92.2196  109.5236  45.7250
 RXM  C11  C  C     0   0.273   93.2248  107.3292  44.9302
 RXM  O4   O  O     0  -0.378   94.0435  107.1390  45.7966
 RXM  C5   C  C     0  -0.140   92.4321  106.4569  44.0903
 RXM  C10  C  CR6   0   0.110   92.4000  105.0608  43.8479
 RXM  C9   C  CR6   0  -0.279   91.4468  104.5639  42.9166
 RXM  C8   C  C     0   0.380   90.5461  105.4831  42.2736
 RXM  O2   O  OH1   0  -0.600   89.5990  105.0895  41.4328
 RXM  C7   C  C     0  -0.170   90.6270  106.8560  42.4623
 RXM  C14  C  CH3   0  -0.707   89.7164  107.7900  41.7242
 RXM  C1   C  CR6   0   0.359   91.4521  103.1744  42.5764
 RXM  O1   O  OH1   0  -0.665   90.5402  102.7595  41.6715
 RXM  C4   C  CR56  0  -0.033   93.3078  104.1286  44.4127
 RXM  N3   N  N     0  -0.463   94.3192  104.3666  45.2886
 RXM  C38  C  CR56  0   0.541   94.9113  103.2136  45.4639
 RXM  N2   N  N     0  -0.639   94.3137  102.1967  44.7196
 RXM  C3   C  CR56  0   0.353   93.2796  102.7835  44.0298
 RXM  C39  C  CR16  0  -0.465   96.0373  102.9033  46.2618
 RXM  C40  C  CR6   0   0.208   96.5253  101.6332  46.3030
 RXM  C41  C  CR16  0   0.045   94.7808  100.9111  44.7820
 RXM  C42  C  CR16  0  -0.428   95.8590  100.6235  45.5418
 RXM  C43  C  CH3   0  -0.722   97.7193  101.2629  47.1218
 RXM  H1   H  HNH1  0   0.423   92.6949  100.8691  41.5901
 RXM  H3   H  HCH3  0   0.249   90.1297   97.9865  42.3559
 RXM  H4   H  HCH3  0   0.249   91.2833   96.6614  42.1863
 RXM  H5   H  HCH3  0   0.252   90.9395   97.3464  43.7743
 RXM  H6   H  H     0   0.260   93.3440   97.2478  41.4263
 RXM  H7   H  H     0   0.230   94.5993  100.0012  42.1116
 RXM  H8   H  H     0   0.265   95.5539   97.5472  40.5884
 RXM  H9   H  HCH1  0   0.256   97.4574   98.8271  40.0607
 RXM  H10  H  HCH3  0   0.249   97.7378   97.9385  42.4145
 RXM  H11  H  HCH3  0   0.240   98.7632   99.3243  42.0755
 RXM  H12  H  HCH3  0   0.220   97.2874   99.5227  43.0318
 RXM  H13  H  HCH1  0   0.176   96.1713  101.1939  41.4665
 RXM  H14  H  HOH1  0   0.444   95.2067  100.4566  39.4655
 RXM  H15  H  HCH1  0   0.252   98.5020  101.4567  41.5426
 RXM  H16  H  HCH3  0   0.225   99.4119   99.9667  39.8901
 RXM  H17  H  HCH3  0   0.232   98.6095  100.8045  38.5649
 RXM  H18  H  HCH3  0   0.230   99.9211  101.5818  39.4455
 RXM  H19  H  HCH1  0   0.203   98.9117  103.4532  40.5506
 RXM  H20  H  HOH1  0   0.447   98.0017  104.1527  38.7143
 RXM  H21  H  HCH1  0   0.238   95.9133  103.3290  41.0011
 RXM  H22  H  HCH3  0   0.247   96.6035  104.1282  43.3543
 RXM  H23  H  HCH3  0   0.227   97.0797  102.4908  42.9787
 RXM  H24  H  HCH3  0   0.236   98.2681  103.7811  42.9118
 RXM  H25  H  HCH1  0   0.251   96.6387  105.3682  39.8012
 RXM  H26  H  HCH3  0   0.265  100.7854  107.2694  40.3303
 RXM  H27  H  HCH3  0   0.275   99.5265  108.1602  41.1936
 RXM  H28  H  HCH3  0   0.271  100.2699  106.7639  41.9553
 RXM  H29  H  HCH1  0   0.253   95.5454  105.7281  42.6137
 RXM  H30  H  HCH3  0   0.239   93.4126  105.9680  41.3175
 RXM  H31  H  HCH3  0   0.238   94.2825  105.6187  39.8254
 RXM  H32  H  HCH3  0   0.233   94.1364  104.4014  41.0895
 RXM  H33  H  HCH1  0   0.228   96.6526  107.7810  41.9766
 RXM  H34  H  HCH3  0   0.236   96.3148  109.3125  38.7990
 RXM  H35  H  HCH3  0   0.212   95.5372  109.9067  40.2769
 RXM  H36  H  HCH3  0   0.200   97.2196  109.3570  40.3231
 RXM  H37  H  H     0   0.274   93.6097  108.1489  41.7122
 RXM  H38  H  H     0   0.256   95.8160  109.0032  43.6783
 RXM  H39  H  HCH3  0   0.253   92.9550  109.6042  46.5238
 RXM  H40  H  HCH3  0   0.263   91.9171  110.5266  45.4234
 RXM  H41  H  HCH3  0   0.251   91.3462  109.0019  46.1148
 RXM  H42  H  HOH1  0   0.497   89.6252  104.1249  41.3013
 RXM  H43  H  HCH3  0   0.252   88.6701  107.5982  41.9651
 RXM  H44  H  HCH3  0   0.252   89.9236  108.8280  41.9711
 RXM  H45  H  HCH3  0   0.251   89.8246  107.6801  40.6444
 RXM  H46  H  HCR6  0   0.274   96.4946  103.7069  46.8236
 RXM  H47  H  HCR6  0   0.304   94.2615  100.1535  44.2250
 RXM  H48  H  HCR6  0   0.280   96.2059   99.5999  45.5735
 RXM  H49  H  HCH3  0   0.254   98.4792  100.7817  46.5041
 RXM  H50  H  HCH3  0   0.254   98.1662  102.1341  47.5965
 RXM  H51  H  HCH3  0   0.257   97.4481  100.5508  47.9032
 RXM  H2   H  HOH1  0   0.494   90.5540  101.7990  41.5582

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
 RXM  O9   C23  single    1.410  0.020  1.410
 RXM  O10  C21  single    1.409  0.020  1.409
 RXM  C37  O6   single    1.405  0.020  1.405
 RXM  C32  C22  single    1.528  0.020  1.528
 RXM  O6   C27  single    1.410  0.020  1.410
 RXM  C34  C26  single    1.529  0.020  1.529
 RXM  C23  C22  single    1.541  0.020  1.541
 RXM  C23  C24  single    1.544  0.020  1.544
 RXM  C21  C22  single    1.530  0.020  1.530
 RXM  C21  C20  single    1.541  0.020  1.541
 RXM  O8   C35  double    1.210  0.020  1.210
 RXM  C20  C19  single    1.508  0.020  1.508
 RXM  C20  C31  single    1.532  0.020  1.532
 RXM  C25  C24  single    1.537  0.020  1.537
 RXM  C25  C26  single    1.540  0.020  1.540
 RXM  C25  O7   single    1.440  0.020  1.440
 RXM  C27  C26  single    1.539  0.020  1.539
 RXM  C27  C28  single    1.502  0.020  1.502
 RXM  O2   C8   single    1.326  0.020  1.326
 RXM  C24  C33  single    1.527  0.020  1.527
 RXM  C19  C18  double    1.338  0.020  1.338
 RXM  C35  O7   single    1.325  0.020  1.325
 RXM  C35  C36  single    1.499  0.020  1.499
 RXM  O1   C1   single    1.350  0.020  1.350
 RXM  C14  C7   single    1.499  0.020  1.499
 RXM  C18  C17  single    1.452  0.020  1.452
 RXM  C8   C7   aromatic  1.388  0.020  1.388
 RXM  C8   C9   aromatic  1.439  0.020  1.439
 RXM  C28  C29  double    1.327  0.020  1.327
 RXM  C7   C6   aromatic  1.387  0.020  1.387
 RXM  C1   C9   aromatic  1.431  0.020  1.431
 RXM  C1   C2   aromatic  1.373  0.020  1.373
 RXM  C17  C16  double    1.346  0.020  1.346
 RXM  C9   C10  aromatic  1.422  0.020  1.422
 RXM  N1   C15  single    1.364  0.020  1.364
 RXM  N1   C2   single    1.409  0.020  1.409
 RXM  C16  C15  single    1.490  0.020  1.490
 RXM  C16  C30  single    1.499  0.020  1.499
 RXM  C15  O11  double    1.216  0.020  1.216
 RXM  C2   C3   aromatic  1.406  0.020  1.406
 RXM  C29  O5   single    1.372  0.020  1.372
 RXM  C6   O3   single    1.342  0.020  1.342
 RXM  C6   C5   aromatic  1.392  0.020  1.392
 RXM  C10  C5   aromatic  1.417  0.020  1.417
 RXM  C10  C4   aromatic  1.419  0.020  1.419
 RXM  O3   C12  single    1.425  0.020  1.425
 RXM  C5   C11  single    1.447  0.020  1.447
 RXM  C3   C4   aromatic  1.399  0.020  1.399
 RXM  C3   N2   single    1.375  0.020  1.375
 RXM  O5   C12  single    1.391  0.020  1.391
 RXM  C4   N3   single    1.359  0.020  1.359
 RXM  C12  C11  single    1.548  0.020  1.548
 RXM  C12  C13  single    1.511  0.020  1.511
 RXM  N2   C41  aromatic  1.369  0.020  1.369
 RXM  N2   C38  aromatic  1.395  0.020  1.395
 RXM  C11  O4   double    1.207  0.020  1.207
 RXM  C41  C42  aromatic  1.350  0.020  1.350
 RXM  N3   C38  aromatic  1.308  0.020  1.308
 RXM  C38  C39  aromatic  1.414  0.020  1.414
 RXM  C42  C40  aromatic  1.429  0.020  1.429
 RXM  C39  C40  aromatic  1.361  0.020  1.361
 RXM  C40  C43  single    1.494  0.020  1.494
 RXM  N1   H1   single    0.860  0.020  1.020
 RXM  C30  H3   single    0.970  0.020  1.090
 RXM  C30  H4   single    0.970  0.020  1.090
 RXM  C30  H5   single    0.970  0.020  1.090
 RXM  C17  H6   single    0.930  0.020  1.080
 RXM  C18  H7   single    0.930  0.020  1.080
 RXM  C19  H8   single    0.930  0.020  1.080
 RXM  C20  H9   single    0.970  0.020  1.090
 RXM  C31  H10  single    0.970  0.020  1.090
 RXM  C31  H11  single    0.970  0.020  1.090
 RXM  C31  H12  single    0.970  0.020  1.090
 RXM  C21  H13  single    0.970  0.020  1.090
 RXM  O10  H14  single    0.850  0.020  0.980
 RXM  C22  H15  single    0.970  0.020  1.090
 RXM  C32  H16  single    0.970  0.020  1.090
 RXM  C32  H17  single    0.970  0.020  1.090
 RXM  C32  H18  single    0.970  0.020  1.090
 RXM  C23  H19  single    0.970  0.020  1.090
 RXM  O9   H20  single    0.850  0.020  0.980
 RXM  C24  H21  single    0.970  0.020  1.090
 RXM  C33  H22  single    0.970  0.020  1.090
 RXM  C33  H23  single    0.970  0.020  1.090
 RXM  C33  H24  single    0.970  0.020  1.090
 RXM  C25  H25  single    0.970  0.020  1.090
 RXM  C36  H26  single    0.970  0.020  1.090
 RXM  C36  H27  single    0.970  0.020  1.090
 RXM  C36  H28  single    0.970  0.020  1.090
 RXM  C26  H29  single    0.970  0.020  1.090
 RXM  C34  H30  single    0.970  0.020  1.090
 RXM  C34  H31  single    0.970  0.020  1.090
 RXM  C34  H32  single    0.970  0.020  1.090
 RXM  C27  H33  single    0.970  0.020  1.090
 RXM  C37  H34  single    0.970  0.020  1.090
 RXM  C37  H35  single    0.970  0.020  1.090
 RXM  C37  H36  single    0.970  0.020  1.090
 RXM  C28  H37  single    0.930  0.020  1.080
 RXM  C29  H38  single    0.930  0.020  1.080
 RXM  C13  H39  single    0.970  0.020  1.090
 RXM  C13  H40  single    0.970  0.020  1.090
 RXM  C13  H41  single    0.970  0.020  1.090
 RXM  O2   H42  single    0.850  0.020  0.980
 RXM  C14  H43  single    0.970  0.020  1.090
 RXM  C14  H44  single    0.970  0.020  1.090
 RXM  C14  H45  single    0.970  0.020  1.090
 RXM  C39  H46  single    0.930  0.020  1.080
 RXM  C41  H47  single    0.930  0.020  1.080
 RXM  C42  H48  single    0.930  0.020  1.080
 RXM  C43  H49  single    0.970  0.020  1.090
 RXM  C43  H50  single    0.970  0.020  1.090
 RXM  C43  H51  single    0.970  0.020  1.090
 RXM  O1   H2   single    0.850  0.020  0.980

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
 RXM  H1   N1   C15  118.20  3.000
 RXM  H1   N1   C2   117.71  3.000
 RXM  C15  N1   C2   123.97  3.000
 RXM  C3   C2   C1   116.79  3.000
 RXM  C3   C2   N1   124.41  3.000
 RXM  C1   C2   N1   118.63  3.000
 RXM  C16  C15  O11  122.52  3.000
 RXM  O11  C15  N1   121.72  3.000
 RXM  C16  C15  N1   115.75  3.000
 RXM  C17  C16  C30  121.59  3.000
 RXM  C30  C16  C15  114.45  3.000
 RXM  C17  C16  C15  123.81  3.000
 RXM  H5   C30  H4   108.03  3.000
 RXM  H5   C30  H3   106.99  3.000
 RXM  H4   C30  H3   108.12  3.000
 RXM  H5   C30  C16  111.17  3.000
 RXM  H4   C30  C16  110.86  3.000
 RXM  H3   C30  C16  111.50  3.000
 RXM  H6   C17  C18  114.38  3.000
 RXM  H6   C17  C16  116.29  3.000
 RXM  C18  C17  C16  129.25  3.000
 RXM  H7   C18  C19  117.95  3.000
 RXM  H7   C18  C17  118.94  3.000
 RXM  C19  C18  C17  123.06  3.000
 RXM  H8   C19  C20  116.58  3.000
 RXM  H8   C19  C18  118.79  3.000
 RXM  C20  C19  C18  124.51  3.000
 RXM  H9   C20  C21  108.02  3.000
 RXM  H9   C20  C31  108.13  3.000
 RXM  C21  C20  C31  112.71  3.000
 RXM  H9   C20  C19  107.20  3.000
 RXM  C31  C20  C19  108.39  3.000
 RXM  C21  C20  C19  112.17  3.000
 RXM  H12  C31  H11  108.38  3.000
 RXM  H12  C31  H10  107.40  3.000
 RXM  H11  C31  H10  107.41  3.000
 RXM  H12  C31  C20  110.81  3.000
 RXM  H11  C31  C20  111.88  3.000
 RXM  H10  C31  C20  110.78  3.000
 RXM  H13  C21  C22  106.48  3.000
 RXM  H13  C21  O10  110.04  3.000
 RXM  C22  C21  O10  109.06  3.000
 RXM  H13  C21  C20  107.05  3.000
 RXM  C22  C21  C20  113.27  3.000
 RXM  O10  C21  C20  110.81  3.000
 RXM  H14  O10  C21  108.20  3.000
 RXM  H15  C22  C23  104.87  3.000
 RXM  H15  C22  C32  107.33  3.000
 RXM  C23  C22  C32  109.95  3.000
 RXM  H15  C22  C21  105.81  3.000
 RXM  C23  C22  C21  115.02  3.000
 RXM  C32  C22  C21  113.13  3.000
 RXM  H18  C32  H17  107.75  3.000
 RXM  H18  C32  H16  106.73  3.000
 RXM  H17  C32  H16  107.84  3.000
 RXM  H18  C32  C22  110.58  3.000
 RXM  H17  C32  C22  112.23  3.000
 RXM  H16  C32  C22  111.47  3.000
 RXM  H19  C23  C24  107.26  3.000
 RXM  H19  C23  O9   109.64  3.000
 RXM  C24  C23  O9   111.71  3.000
 RXM  H19  C23  C22  103.80  3.000
 RXM  C24  C23  C22  114.47  3.000
 RXM  O9   C23  C22  109.57  3.000
 RXM  H20  O9   C23  107.41  3.000
 RXM  H21  C24  C25  105.45  3.000
 RXM  H21  C24  C33  109.20  3.000
 RXM  C25  C24  C33  112.10  3.000
 RXM  H21  C24  C23  107.19  3.000
 RXM  C33  C24  C23  111.09  3.000
 RXM  C25  C24  C23  111.51  3.000
 RXM  H24  C33  H23  107.19  3.000
 RXM  H24  C33  H22  107.36  3.000
 RXM  H23  C33  H22  106.44  3.000
 RXM  H24  C33  C24  111.69  3.000
 RXM  H23  C33  C24  111.54  3.000
 RXM  H22  C33  C24  112.30  3.000
 RXM  H25  C25  C26  106.61  3.000
 RXM  H25  C25  O7   109.14  3.000
 RXM  C26  C25  O7   108.14  3.000
 RXM  H25  C25  C24  109.27  3.000
 RXM  O7   C25  C24  108.95  3.000
 RXM  C26  C25  C24  114.61  3.000
 RXM  C35  O7   C25  120.90  3.000
 RXM  C36  C35  O8   124.21  3.000
 RXM  C36  C35  O7   111.40  3.000
 RXM  O8   C35  O7   124.39  3.000
 RXM  H28  C36  H27  107.23  3.000
 RXM  H28  C36  H26  109.68  3.000
 RXM  H27  C36  H26  108.47  3.000
 RXM  H28  C36  C35  111.27  3.000
 RXM  H27  C36  C35  109.46  3.000
 RXM  H26  C36  C35  110.63  3.000
 RXM  H29  C26  C27  105.85  3.000
 RXM  H29  C26  C34  108.13  3.000
 RXM  C27  C26  C34  112.48  3.000
 RXM  H29  C26  C25  110.24  3.000
 RXM  C27  C26  C25  111.30  3.000
 RXM  C34  C26  C25  108.77  3.000
 RXM  H32  C34  H31  107.72  3.000
 RXM  H32  C34  H30  106.13  3.000
 RXM  H31  C34  H30  107.97  3.000
 RXM  H32  C34  C26  111.38  3.000
 RXM  H31  C34  C26  111.75  3.000
 RXM  H30  C34  C26  111.63  3.000
 RXM  H33  C27  C28  107.06  3.000
 RXM  H33  C27  O6   109.81  3.000
 RXM  C28  C27  O6   111.85  3.000
 RXM  H33  C27  C26  108.10  3.000
 RXM  C28  C27  C26  112.19  3.000
 RXM  O6   C27  C26  107.77  3.000
 RXM  C37  O6   C27  113.80  3.000
 RXM  H36  C37  H35  107.73  3.000
 RXM  H36  C37  H34  108.38  3.000
 RXM  H35  C37  H34  108.48  3.000
 RXM  H36  C37  O6   111.84  3.000
 RXM  H35  C37  O6   112.55  3.000
 RXM  H34  C37  O6   107.74  3.000
 RXM  H37  C28  C29  121.43  3.000
 RXM  H37  C28  C27  117.98  3.000
 RXM  C29  C28  C27  120.58  3.000
 RXM  H38  C29  O5   112.20  3.000
 RXM  H38  C29  C28  121.33  3.000
 RXM  O5   C29  C28  126.47  3.000
 RXM  C12  O5   C29  119.32  3.000
 RXM  C11  C12  C13  112.34  3.000
 RXM  C13  C12  O3   109.02  3.000
 RXM  C11  C12  O3   104.63  3.000
 RXM  C13  C12  O5   108.26  3.000
 RXM  C11  C12  O5   112.05  3.000
 RXM  O3   C12  O5   110.49  3.000
 RXM  C6   O3   C12  109.08  3.000
 RXM  C7   C6   C5   124.86  3.000
 RXM  C5   C6   O3   114.56  3.000
 RXM  C7   C6   O3   120.58  3.000
 RXM  H41  C13  H40  108.49  3.000
 RXM  H41  C13  H39  108.33  3.000
 RXM  H40  C13  H39  108.80  3.000
 RXM  H41  C13  C12  110.41  3.000
 RXM  H40  C13  C12  110.57  3.000
 RXM  H39  C13  C12  110.18  3.000
 RXM  C5   C11  O4   133.87  3.000
 RXM  O4   C11  C12  120.41  3.000
 RXM  C5   C11  C12  105.70  3.000
 RXM  C10  C5   C11  134.86  3.000
 RXM  C11  C5   C6   105.93  3.000
 RXM  C10  C5   C6   119.12  3.000
 RXM  C4   C10  C9   117.39  3.000
 RXM  C4   C10  C5   124.38  3.000
 RXM  C9   C10  C5   118.12  3.000
 RXM  C1   C9   C8   121.11  3.000
 RXM  C1   C9   C10  119.51  3.000
 RXM  C8   C9   C10  119.27  3.000
 RXM  C7   C8   O2   114.92  3.000
 RXM  C7   C8   C9   122.33  3.000
 RXM  O2   C8   C9   122.74  3.000
 RXM  H42  O2   C8   111.13  3.000
 RXM  C14  C7   C8   120.93  3.000
 RXM  C8   C7   C6   116.01  3.000
 RXM  C14  C7   C6   123.06  3.000
 RXM  H45  C14  H44  107.59  3.000
 RXM  H45  C14  H43  107.22  3.000
 RXM  H44  C14  H43  107.50  3.000
 RXM  H45  C14  C7   111.37  3.000
 RXM  H44  C14  C7   111.56  3.000
 RXM  H43  C14  C7   111.37  3.000
 RXM  O1   C1   C9   117.09  3.000
 RXM  C9   C1   C2   122.96  3.000
 RXM  O1   C1   C2   119.88  3.000
 RXM  H2   O1   C1   111.96  3.000
 RXM  C3   C4   N3   111.09  3.000
 RXM  N3   C4   C10  128.16  3.000
 RXM  C3   C4   C10  120.67  3.000
 RXM  C38  N3   C4   105.60  3.000
 RXM  C39  C38  N2   118.83  3.000
 RXM  C39  C38  N3   129.00  3.000
 RXM  N2   C38  N3   112.17  3.000
 RXM  C41  N2   C3   132.87  3.000
 RXM  C41  N2   C38  120.93  3.000
 RXM  C3   N2   C38  106.19  3.000
 RXM  N2   C3   C4   104.95  3.000
 RXM  N2   C3   C2   132.40  3.000
 RXM  C4   C3   C2   122.58  3.000
 RXM  H46  C39  C40  121.72  3.000
 RXM  H46  C39  C38  117.80  3.000
 RXM  C40  C39  C38  120.48  3.000
 RXM  C43  C40  C42  119.29  3.000
 RXM  C43  C40  C39  122.30  3.000
 RXM  C42  C40  C39  118.41  3.000
 RXM  H47  C41  C42  121.85  3.000
 RXM  H47  C41  N2   118.27  3.000
 RXM  C42  C41  N2   119.88  3.000
 RXM  H48  C42  C41  118.32  3.000
 RXM  H48  C42  C40  120.24  3.000
 RXM  C41  C42  C40  121.44  3.000
 RXM  H51  C43  H50  108.18  3.000
 RXM  H51  C43  H49  106.90  3.000
 RXM  H50  C43  H49  108.30  3.000
 RXM  H51  C43  C40  110.82  3.000
 RXM  H50  C43  C40  111.64  3.000
 RXM  H49  C43  C40  110.83  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
 RXM  CONST_01  C8   C9   C1   C2    180.00   0.0  0
 RXM  CONST_02  C10  C9   C1   C2      0.00   0.0  0
 RXM  CONST_03  C10  C4   C3   C2      0.00   0.0  0
 RXM  CONST_04  N3   C4   C3   C2    180.00   0.0  0
 RXM  CONST_05  C41  N2   C3   C2      0.00   0.0  0
 RXM  CONST_06  C38  N2   C3   C2    180.00   0.0  0
 RXM  CONST_07  C9   C8   C7   C6      0.00   0.0  0
 RXM  CONST_08  C9   C10  C5   C6      0.00   0.0  0
 RXM  CONST_09  C4   C10  C5   C6    180.00   0.0  0
 RXM  CONST_10  C8   C7   C6   C5      0.00   0.0  0
 RXM  CONST_11  C8   C9   C10  C5      0.00   0.0  0
 RXM  CONST_12  C1   C9   C10  C5    180.00   0.0  0
 RXM  CONST_13  C3   C4   C10  C5    180.00   0.0  0
 RXM  CONST_14  N3   C4   C10  C5      0.00   0.0  0
 RXM  CONST_15  C7   C8   C9   C10     0.00   0.0  0
 RXM  CONST_16  C7   C6   C5   C10     0.00   0.0  0
 RXM  CONST_17  N2   C3   C4   C10   180.00   0.0  0
 RXM  CONST_18  C38  N3   C4   C10   180.00   0.0  0
 RXM  CONST_19  C3   C2   C1   C9      0.00   0.0  0
 RXM  CONST_20  C3   C4   C10  C9      0.00   0.0  0
 RXM  CONST_21  N3   C4   C10  C9    180.00   0.0  0
 RXM  CONST_22  C4   C10  C9   C8    180.00   0.0  0
 RXM  CONST_23  C1   C9   C8   C7    180.00   0.0  0
 RXM  CONST_24  C4   C10  C9   C1      0.00   0.0  0
 RXM  CONST_25  C4   C3   C2   C1      0.00   0.0  0
 RXM  CONST_26  N2   C3   C2   C1    180.00   0.0  0
 RXM  CONST_27  C41  N2   C3   C4    180.00   0.0  0
 RXM  CONST_28  C38  N2   C3   C4      0.00   0.0  0
 RXM  CONST_29  N2   C38  N3   C4      0.00   0.0  0
 RXM  CONST_30  C39  C38  N3   C4    180.00   0.0  0
 RXM  CONST_31  N2   C3   C4   N3      0.00   0.0  0
 RXM  CONST_32  C3   N2   C38  N3      0.00   0.0  0
 RXM  CONST_33  C41  N2   C38  N3    180.00   0.0  0
 RXM  CONST_34  C40  C39  C38  N3    180.00   0.0  0
 RXM  CONST_35  C42  C41  N2   C38     0.00   0.0  0
 RXM  CONST_36  C3   C4   N3   C38     0.00   0.0  0
 RXM  CONST_37  C42  C40  C39  C38     0.00   0.0  0
 RXM  CONST_38  C40  C42  C41  N2      0.00   0.0  0
 RXM  CONST_39  C40  C39  C38  N2      0.00   0.0  0
 RXM  CONST_40  C42  C41  N2   C3    180.00   0.0  0
 RXM  CONST_41  C39  C38  N2   C3    180.00   0.0  0
 RXM  CONST_42  C41  N2   C38  C39     0.00   0.0  0
 RXM  CONST_43  C41  C42  C40  C39     0.00   0.0  0
 RXM  CONST_44  C16  C15  N1   C2    180.00   0.0  0
 RXM  CONST_47  O1   C1   C2   N1      0.00   0.0  0
 RXM  CONST_48  C14  C7   C6   O3      0.00   0.0  0
 RXM  CONST_49  O2   C8   C7   C6    180.00   0.0  0
 RXM  CONST_50  C14  C7   C6   C5    180.00   0.0  0
 RXM  CONST_51  O2   C8   C9   C10   180.00   0.0  0
 RXM  CONST_52  O1   C1   C9   C10   180.00   0.0  0
 RXM  CONST_53  C14  C7   C8   C9    180.00   0.0  0
 RXM  CONST_54  O1   C1   C9   C8      0.00   0.0  0
 RXM  CONST_55  C1   C9   C8   O2      0.00   0.0  0
 RXM  CONST_56  C3   C2   C1   O1    180.00   0.0  0
 RXM  CONST_57  C43  C40  C39  C38   180.00   0.0  0
 RXM  CONST_58  C43  C40  C42  C41   180.00   0.0  0
 RXM  CONST_59  O11  C15  N1   C2      0.00   0.0  0
 RXM  CONST_60  H46  C39  C38  N3      0.00   0.0  0
 RXM  CONST_61  H47  C41  N2   C38   180.00   0.0  0
 RXM  CONST_62  H48  C42  C41  N2    180.00   0.0  0
 RXM  CONST_63  H1   N1   C15  C16     0.00   0.0  0
 RXM  Var_01    C18  C17  C16  C15     0.98   0.0  0
 RXM  Var_02    C20  C19  C18  C17  -174.68   0.0  0
 RXM  Var_03    O5   C29  C28  C27  -175.85   0.0  0
 RXM  Var_04    C17  C16  C15  N1     43.32  30.0  1
 RXM  Var_05    C19  C18  C17  C16   176.95  30.0  1
 RXM  Var_06    C7   C6   O3   C12   177.92  30.0  1
 RXM  Var_07    C6   C5   C11  C12    -2.69  30.0  1
 RXM  Var_08    H7   C18  C19  C20     2.78   0.0  0
 RXM  Var_09    H37  C28  C29  O5      3.19   0.0  0
 RXM  Var_10    H3   C30  C16  C15    59.62  30.0  3
 RXM  Var_11    H43  C14  C7   C6   -119.41  30.0  2
 RXM  Var_12    H49  C43  C40  C39  -125.08  30.0  2
 RXM  Var_13    O8   C35  O7   C25    -8.41  30.0  2
 RXM  Var_14    H34  C37  O6   C27   177.19  30.0  3
 RXM  Var_15    H26  C36  C35  O7    166.39  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
 RXM  chir_01  C20  C21  C19  C31  positiv
 RXM  chir_02  C21  O10  C20  C22  negativ
 RXM  chir_03  C22  C21  C23  C32  positiv
 RXM  chir_04  C23  O9   C22  C24  positiv
 RXM  chir_05  C24  C23  C25  C33  positiv
 RXM  chir_06  C25  O7   C24  C26  negativ
 RXM  chir_07  C26  C27  C25  C34  positiv
 RXM  chir_08  C27  O6   C28  C26  negativ
 RXM  chir_09  C12  O5   C11  O3   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
 RXM  plan-1  C27  0.020
 RXM  plan-1  C28  0.020
 RXM  plan-1  C29  0.020
 RXM  plan-1  O5   0.020
 RXM  plan-1  H37  0.020
 RXM  plan-1  H38  0.020
 RXM  plan-2  C15  0.020
 RXM  plan-2  C16  0.020
 RXM  plan-2  C30  0.020
 RXM  plan-2  C17  0.020
 RXM  plan-2  C18  0.020
 RXM  plan-2  H6   0.020
 RXM  plan-3  N1   0.020
 RXM  plan-3  C2   0.020
 RXM  plan-3  O3   0.020
 RXM  plan-3  C6   0.020
 RXM  plan-3  C11  0.020
 RXM  plan-3  C5   0.020
 RXM  plan-3  C10  0.020
 RXM  plan-3  C9   0.020
 RXM  plan-3  C8   0.020
 RXM  plan-3  O2   0.020
 RXM  plan-3  C7   0.020
 RXM  plan-3  C14  0.020
 RXM  plan-3  C1   0.020
 RXM  plan-3  O1   0.020
 RXM  plan-3  C4   0.020
 RXM  plan-3  N3   0.020
 RXM  plan-3  C38  0.020
 RXM  plan-3  N2   0.020
 RXM  plan-3  C3   0.020
 RXM  plan-3  C39  0.020
 RXM  plan-3  C40  0.020
 RXM  plan-3  C41  0.020
 RXM  plan-3  C42  0.020
 RXM  plan-3  C43  0.020
 RXM  plan-3  H46  0.020
 RXM  plan-3  H47  0.020
 RXM  plan-3  H48  0.020
 RXM  plan-4  N1   0.020
 RXM  plan-4  C2   0.020
 RXM  plan-4  O11  0.020
 RXM  plan-4  C15  0.020
 RXM  plan-4  C16  0.020
 RXM  plan-4  H1   0.020
 RXM  plan-5  C12  0.020
 RXM  plan-5  C11  0.020
 RXM  plan-5  O4   0.020
 RXM  plan-5  C5   0.020
 RXM  plan-6  O7   0.020
 RXM  plan-6  C35  0.020
 RXM  plan-6  O8   0.020
 RXM  plan-6  C36  0.020
 RXM  plan-7  C17  0.020
 RXM  plan-7  C18  0.020
 RXM  plan-7  C19  0.020
 RXM  plan-7  C20  0.020
 RXM  plan-7  H7   0.020
 RXM  plan-7  H8   0.020

