# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 27 00:13:08 2020
#   Inital geometry file: a 345 line input string
#   Ligand name: (2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-5,21,23-trihydroxy-12-(4-{4-[2-(1H-imidazol-1-yl)ethyl]piperazin-1-yl}butoxy)-27-methoxy-2,4,16,20,22,24,26-heptamethyl-1,6,15-trioxo-1,2-dihydro-6H-2,7-(epoxypentadeca[1,11,13]trienoimino)[1]benzofuro[4,5-a]phenoxazin-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(=C5Oc6cccc(OCCCCN7CCN(CC7)CCn8ccnc8)c6N=C5c4c3C2=O)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
#
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
 1RM  1RM  '(2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-5,21,23-trihydroxy-12-(4-{4-[2-(1H-imidazol-1-yl)ethyl]piperazin-1-yl}butoxy)-27-methoxy-2,4,16,20,22,24,26-heptamethyl-1,6,15-trioxo-1,2-dihydro-6H-2,7-(epoxypentadeca[1,11,13]trienoimino)[1]benzofuro[4,5-a]phenoxazin-25-yl acetate'  ligand  145  75  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1RM
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
 1RM  C1   C  CR6   0   0.411  -113.9160  25.8261   9.3124
 1RM  C2   C  CR6   0   0.010  -112.7823  25.6902   8.4149
 1RM  C3   C  CR66  0   0.441  -111.5653  26.1417   8.8099
 1RM  C4   C  CR66  0   0.088  -111.3406  26.8669  10.0408
 1RM  C5   C  CR6   0  -0.174  -112.3407  27.7065  12.1517
 1RM  C6   C  CR6   0   0.455  -113.4864  28.1572  12.8071
 1RM  C7   C  CR6   0  -0.159  -114.7747  27.8307  12.4196
 1RM  C8   C  CR6   0   0.387  -114.8734  26.9891  11.3047
 1RM  C9   C  CR66  0  -0.332  -113.7339  26.6280  10.5280
 1RM  C10  C  CR66  0   0.106  -112.4642  27.0234  10.9461
 1RM  C11  C  C     0   0.291  -111.2333  27.9809  13.0490
 1RM  C12  C  CT    0   0.381  -111.7964  29.0006  14.0660
 1RM  C13  C  CH3   0  -0.695  -111.4643  28.6878  15.5011
 1RM  C14  C  CH3   0  -0.709  -115.9986  28.2800  13.1540
 1RM  C15  C  C     0   0.489  -113.5839  25.9752   6.1906
 1RM  C16  C  C     0  -0.066  -112.8758  26.1399   4.8913
 1RM  C17  C  C1    0  -0.206  -113.2373  27.2355   4.1990
 1RM  C18  C  C1    0  -0.277  -112.4335  28.0417   3.2886
 1RM  C19  C  C1    0  -0.148  -111.1771  28.3462   3.6242
 1RM  C20  C  CH1   0  -0.302  -110.3776  29.5441   3.2127
 1RM  C21  C  CH1   0   0.085  -110.7540  30.5997   4.2850
 1RM  C22  C  CH1   0  -0.325  -109.7430  31.7228   4.5534
 1RM  C23  C  CH1   0   0.066  -110.0797  32.4779   5.8630
 1RM  C24  C  CH1   0  -0.302  -110.2178  31.5711   7.0968
 1RM  C25  C  CH1   0   0.057  -110.4668  32.3724   8.3820
 1RM  C26  C  CH1   0  -0.299  -110.9640  31.5434   9.5845
 1RM  C27  C  CH1   0   0.033  -111.3840  32.4948  10.7163
 1RM  C28  C  C1    0  -0.314  -111.6393  31.8534  12.0562
 1RM  C29  C  C1    0   0.036  -111.1960  30.6760  12.4716
 1RM  C30  C  CH3   0  -0.785  -111.6872  25.2884   4.5557
 1RM  C31  C  CH3   0  -0.683  -108.8922  29.2009   3.1778
 1RM  C32  C  CH3   0  -0.676  -109.6041  32.6937   3.3842
 1RM  C33  C  CH3   0  -0.692  -109.0373  30.6195   7.2452
 1RM  C34  C  CH3   0  -0.679  -112.0995  30.5967   9.1986
 1RM  C36  C  CH3   0  -0.771  -107.6853  34.6622   9.2575
 1RM  N1   N  NH1   0  -0.714  -112.9458  25.1646   7.1199
 1RM  O01  O  O     0  -0.466  -110.5189  25.9852   7.9864
 1RM  C01  C  CR66  0   0.422  -109.3423  26.6109   8.2243
 1RM  C02  C  CR66  0   0.073  -109.2274  27.4232   9.3584
 1RM  N3   N  N     0  -0.346  -110.2491  27.5170  10.2531
 1RM  O1   O  O     0  -0.471  -115.0040  25.3017   9.0599
 1RM  O2   O  OH1   0  -0.601  -116.0800  26.5835  10.9584
 1RM  O3   O  O2    0  -0.483  -113.2166  28.9165  13.8813
 1RM  O4   O  O     0  -0.332  -110.1337  27.5004  13.1269
 1RM  O5   O  O2    0  -0.470  -111.3697  30.2954  13.7817
 1RM  O6   O  O2    0  -0.490  -112.5457  33.1801  10.2933
 1RM  O7   O  O2    0  -0.465  -109.2242  32.9775   8.7847
 1RM  O8   O  O     0  -0.448  -109.8754  35.0832   8.3637
 1RM  O9   O  OH1   0  -0.671  -111.3070  33.1862   5.7381
 1RM  O10  O  OH1   0  -0.676  -112.0239  31.1029   3.9380
 1RM  O11  O  O     0  -0.442  -114.5626  26.6209   6.5079
 1RM  C03  C  CR16  0  -0.381  -108.3195  26.4503   7.3123
 1RM  C04  C  CR16  0  -0.226  -107.1499  27.1552   7.5437
 1RM  C05  C  CR16  0  -0.374  -107.0025  28.0149   8.6277
 1RM  C06  C  CR6   0   0.336  -108.0387  28.1752   9.5404
 1RM  O    O  O2    0  -0.441  -108.0198  29.0299  10.5599
 1RM  C07  C  CH2   0  -0.220  -107.0058  30.0380  10.5702
 1RM  C08  C  CH2   0  -0.461  -107.2106  30.9912  11.7319
 1RM  C09  C  CH2   0  -0.466  -106.6511  30.5223  13.0724
 1RM  C38  C  CH2   0  -0.259  -107.4184  29.3722  13.7098
 1RM  N01  N  NT    0  -0.397  -105.3083  27.5766  16.7431
 1RM  C39  C  CH2   0  -0.343  -104.1245  27.0511  16.1131
 1RM  C40  C  CH2   0  -0.286  -103.8601  27.3191  14.6273
 1RM  C41  C  CH2   0  -0.340  -106.5803  26.9576  16.4634
 1RM  C42  C  CH2   0  -0.296  -107.2904  27.5049  15.2065
 1RM  N02  N  NT    0  -0.407  -106.7073  28.7726  14.8179
 1RM  C43  C  CH2   0  -0.316  -106.5413  29.6038  15.9869
 1RM  C44  C  CH2   0  -0.277  -105.4099  29.0220  16.8509
 1RM  N03  N  N     0  -0.458  -105.6124  24.7670  12.7633
 1RM  C45  C  CR15  0  -0.217  -105.7387  25.8498  11.9412
 1RM  C46  C  CR15  0  -0.086  -105.1397  26.9381  12.5083
 1RM  N    N  NR5   0  -0.388  -104.6412  26.5121  13.7042
 1RM  C    C  CR15  0   0.081  -104.9462  25.2011  13.8063
 1RM  H01  H  HCH3  0   0.266  -111.9073  29.4270  16.1685
 1RM  H02  H  HCH3  0   0.254  -111.8394  27.7030  15.7747
 1RM  H03  H  HCH3  0   0.255  -110.3842  28.6928  15.6405
 1RM  H06  H  HCH3  0   0.256  -116.5500  27.4302  13.5588
 1RM  H04  H  HCH3  0   0.255  -115.7487  28.9370  13.9833
 1RM  H05  H  HCH3  0   0.256  -116.6775  28.8218  12.4945
 1RM  H07  H  H     0   0.267  -114.1763  27.7083   4.4710
 1RM  H08  H  H     0   0.251  -112.9477  28.6056   2.5182
 1RM  H09  H  H     0   0.229  -110.7341  27.8035   4.4580
 1RM  H10  H  HCH1  0   0.249  -110.6919  29.9142   2.2319
 1RM  H11  H  HCH1  0   0.194  -110.8294  30.0322   5.2248
 1RM  H12  H  HCH1  0   0.251  -108.7632  31.2640   4.7128
 1RM  H13  H  HCH1  0   0.231  -109.2571  33.1868   6.0321
 1RM  H14  H  HCH1  0   0.250  -111.1213  30.9714   6.9509
 1RM  H15  H  HCH1  0   0.267  -111.2076  33.1454   8.1763
 1RM  H16  H  HCH1  0   0.244  -110.1257  30.9481   9.9584
 1RM  H17  H  HCH1  0   0.234  -110.5735  33.2241  10.8736
 1RM  H18  H  H     0   0.263  -112.1950  32.4614  12.7647
 1RM  H19  H  H     0   0.270  -110.6132  30.0020  11.8471
 1RM  H20  H  HCH3  0   0.263  -111.9321  24.2257   4.6215
 1RM  H22  H  HCH3  0   0.270  -111.3537  25.4809   3.5379
 1RM  H21  H  HCH3  0   0.240  -110.8319  25.4649   5.2125
 1RM  H23  H  HCH3  0   0.243  -108.2847  30.0436   2.8507
 1RM  H24  H  HCH3  0   0.217  -108.5263  28.8877   4.1590
 1RM  H25  H  HCH3  0   0.251  -108.7099  28.3784   2.4858
 1RM  H28  H  HCH3  0   0.235  -108.8897  33.4847   3.6202
 1RM  H27  H  HCH3  0   0.241  -109.2359  32.1857   2.4921
 1RM  H26  H  HCH3  0   0.222  -110.5493  33.1651   3.1141
 1RM  H29  H  HCH3  0   0.245  -109.1013  30.0699   8.1805
 1RM  H30  H  HCH3  0   0.230  -109.0071  29.8663   6.4582
 1RM  H31  H  HCH3  0   0.242  -108.0802  31.1406   7.2364
 1RM  H34  H  HCH3  0   0.247  -112.5725  30.1709  10.0829
 1RM  H32  H  HCH3  0   0.241  -112.8726  31.0989   8.6168
 1RM  H33  H  HCH3  0   0.217  -111.7327  29.7589   8.6057
 1RM  H36  H  HCH3  0   0.261  -107.4956  35.7218   9.1119
 1RM  H35  H  HCH3  0   0.271  -107.6195  34.4386  10.3238
 1RM  H37  H  HCH3  0   0.268  -106.9087  34.0826   8.7594
 1RM  H40  H  HCH3  0   0.235  -113.5572  34.9315  10.3578
 1RM  H39  H  HCH3  0   0.208  -112.8022  34.5008  11.8962
 1RM  H38  H  HCH3  0   0.209  -111.8037  35.1007  10.5582
 1RM  H41  H  HNH1  0   0.417  -112.1602  24.6294   6.7806
 1RM  H42  H  HOH1  0   0.487  -115.9807  25.9847  10.1724
 1RM  H43  H  HOH1  0   0.462  -111.1571  33.9832   5.2202
 1RM  H44  H  HOH1  0   0.441  -112.2130  31.8341   4.5413
 1RM  H45  H  HCR6  0   0.288  -108.4328  25.8039   6.4528
 1RM  H46  H  HCR6  0   0.286  -106.3282  27.0523   6.8482
 1RM  H64  H  HCR6  0   0.298  -106.0778  28.5636   8.7273
 1RM  H53  H  HCH2  0   0.235  -106.0120  29.5819  10.6369
 1RM  H54  H  HCH2  0   0.251  -107.0496  30.5897   9.6254
 1RM  H48  H  HCH2  0   0.249  -106.6969  31.9145  11.4530
 1RM  H47  H  HCH2  0   0.234  -108.2691  31.2564  11.8140
 1RM  H50  H  HCH2  0   0.219  -105.6080  30.2187  12.9359
 1RM  H49  H  HCH2  0   0.235  -106.6288  31.3819  13.7464
 1RM  H52  H  HCH2  0   0.188  -108.4278  29.7169  13.9936
 1RM  H51  H  HCH2  0   0.249  -107.5727  28.5820  12.9747
 1RM  H3   H  HCH2  0   0.241  -104.0820  25.9751  16.3047
 1RM  H56  H  HCH2  0   0.249  -103.2589  27.4662  16.6372
 1RM  H57  H  HCH2  0   0.253  -102.8004  27.1356  14.4359
 1RM  H55  H  HCH2  0   0.260  -104.0680  28.3620  14.3952
 1RM  H59  H  HCH2  0   0.228  -107.2294  27.1174  17.3312
 1RM  H58  H  HCH2  0   0.239  -106.4467  25.8767  16.3871
 1RM  H61  H  HCH2  0   0.205  -108.3666  27.6086  15.4283
 1RM  H60  H  HCH2  0   0.237  -107.2181  26.8161  14.3629
 1RM  H63  H  HCH2  0   0.244  -106.2791  30.6228  15.7010
 1RM  H62  H  HCH2  0   0.190  -107.4774  29.6762  16.5692
 1RM  H2   H  HCH2  0   0.227  -104.4608  29.4670  16.5441
 1RM  H1   H  HCH2  0   0.215  -105.5700  29.3212  17.8944
 1RM  H66  H  HCR5  0   0.271  -105.0302  27.9569  12.1778
 1RM  H    H  HCR5  0   0.275  -104.6596  24.6000  14.6556
 1RM  C35  C  C     0   0.558  -109.0468  34.2944   8.7437
 1RM  C37  C  CH3   0  -0.407  -112.6727  34.4827  10.8081
 1RM  H65  H  HCR5  0   0.236  -106.2551  25.7957  10.9945

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
 1RM  C18  C17  single    1.458  0.020  1.458
 1RM  C18  C19  double    1.336  0.020  1.336
 1RM  C31  C20  single    1.525  0.020  1.525
 1RM  C20  C19  single    1.498  0.020  1.498
 1RM  C20  C21  single    1.551  0.020  1.551
 1RM  C17  C16  double    1.345  0.020  1.345
 1RM  C32  C22  single    1.526  0.020  1.526
 1RM  C30  C16  single    1.500  0.020  1.500
 1RM  O10  C21  single    1.409  0.020  1.409
 1RM  C16  C15  single    1.489  0.020  1.489
 1RM  C21  C22  single    1.535  0.020  1.535
 1RM  C22  C23  single    1.549  0.020  1.549
 1RM  C15  O11  double    1.215  0.020  1.215
 1RM  C15  N1   single    1.388  0.020  1.388
 1RM  C23  O9   single    1.423  0.020  1.423
 1RM  C23  C24  single    1.537  0.020  1.537
 1RM  N1   C2   single    1.407  0.020  1.407
 1RM  C33  C24  single    1.524  0.020  1.524
 1RM  C24  C25  single    1.535  0.020  1.535
 1RM  O8   C35  double    1.206  0.020  1.206
 1RM  C03  C04  aromatic  1.385  0.020  1.385
 1RM  C03  C01  aromatic  1.380  0.020  1.380
 1RM  C36  C35  single    1.501  0.020  1.501
 1RM  C35  O7   single    1.329  0.020  1.329
 1RM  O01  C01  single    1.354  0.020  1.354
 1RM  O01  C3   single    1.341  0.020  1.341
 1RM  C2   C3   double    1.357  0.020  1.357
 1RM  C2   C1   single    1.452  0.020  1.452
 1RM  C04  C05  aromatic  1.391  0.020  1.391
 1RM  C25  O7   single    1.440  0.020  1.440
 1RM  C25  C26  single    1.543  0.020  1.543
 1RM  O1   C1   double    1.234  0.020  1.234
 1RM  C01  C02  aromatic  1.400  0.020  1.400
 1RM  C3   C4   single    1.446  0.020  1.446
 1RM  C1   C9   single    1.468  0.020  1.468
 1RM  C34  C26  single    1.528  0.020  1.528
 1RM  C05  C06  aromatic  1.390  0.020  1.390
 1RM  C26  C27  single    1.537  0.020  1.537
 1RM  C02  C06  aromatic  1.418  0.020  1.418
 1RM  C02  N3   single    1.361  0.020  1.361
 1RM  C4   N3   double    1.288  0.020  1.288
 1RM  C4   C10  single    1.451  0.020  1.451
 1RM  O2   C8   single    1.319  0.020  1.319
 1RM  C9   C10  aromatic  1.394  0.020  1.394
 1RM  C9   C8   aromatic  1.426  0.020  1.426
 1RM  C06  O    single    1.331  0.020  1.331
 1RM  O6   C27  single    1.414  0.020  1.414
 1RM  O6   C37  single    1.406  0.020  1.406
 1RM  C27  C28  single    1.507  0.020  1.507
 1RM  C10  C5   aromatic  1.391  0.020  1.391
 1RM  C8   C7   aromatic  1.400  0.020  1.400
 1RM  O    C07  single    1.430  0.020  1.430
 1RM  C07  C08  single    1.517  0.020  1.517
 1RM  C28  C29  double    1.325  0.020  1.325
 1RM  C5   C6   aromatic  1.395  0.020  1.395
 1RM  C5   C11  single    1.451  0.020  1.451
 1RM  C7   C6   aromatic  1.384  0.020  1.384
 1RM  C7   C14  single    1.496  0.020  1.496
 1RM  C29  O5   single    1.375  0.020  1.375
 1RM  C6   O3   single    1.343  0.020  1.343
 1RM  C45  C46  aromatic  1.365  0.020  1.365
 1RM  C45  N03  aromatic  1.365  0.020  1.365
 1RM  C08  C09  single    1.526  0.020  1.526
 1RM  C11  O4   double    1.202  0.020  1.202
 1RM  C11  C12  single    1.546  0.020  1.546
 1RM  C46  N    aromatic  1.364  0.020  1.364
 1RM  O5   C12  single    1.393  0.020  1.393
 1RM  N03  C    aromatic  1.312  0.020  1.312
 1RM  C12  O3   single    1.435  0.020  1.435
 1RM  C12  C13  single    1.506  0.020  1.506
 1RM  C09  C38  single    1.522  0.020  1.522
 1RM  N    C    aromatic  1.350  0.020  1.350
 1RM  N    C40  single    1.454  0.020  1.454
 1RM  C38  N02  single    1.447  0.020  1.447
 1RM  C40  C39  single    1.533  0.020  1.533
 1RM  C42  N02  single    1.448  0.020  1.448
 1RM  C42  C41  single    1.544  0.020  1.544
 1RM  N02  C43  single    1.444  0.020  1.444
 1RM  C41  N01  single    1.442  0.020  1.442
 1RM  C39  N01  single    1.440  0.020  1.440
 1RM  C43  C44  single    1.538  0.020  1.538
 1RM  N01  C44  single    1.453  0.020  1.453
 1RM  C13  H01  single    0.970  0.020  1.090
 1RM  C13  H02  single    0.970  0.020  1.090
 1RM  C13  H03  single    0.970  0.020  1.090
 1RM  C14  H06  single    0.970  0.020  1.090
 1RM  C14  H04  single    0.970  0.020  1.090
 1RM  C14  H05  single    0.970  0.020  1.090
 1RM  C17  H07  single    0.930  0.020  1.080
 1RM  C18  H08  single    0.930  0.020  1.080
 1RM  C19  H09  single    0.930  0.020  1.080
 1RM  C20  H10  single    0.970  0.020  1.090
 1RM  C21  H11  single    0.970  0.020  1.090
 1RM  C22  H12  single    0.970  0.020  1.090
 1RM  C23  H13  single    0.970  0.020  1.090
 1RM  C24  H14  single    0.970  0.020  1.090
 1RM  C25  H15  single    0.970  0.020  1.090
 1RM  C26  H16  single    0.970  0.020  1.090
 1RM  C27  H17  single    0.970  0.020  1.090
 1RM  C28  H18  single    0.930  0.020  1.080
 1RM  C29  H19  single    0.930  0.020  1.080
 1RM  C30  H20  single    0.970  0.020  1.090
 1RM  C30  H22  single    0.970  0.020  1.090
 1RM  C30  H21  single    0.970  0.020  1.090
 1RM  C31  H23  single    0.970  0.020  1.090
 1RM  C31  H24  single    0.970  0.020  1.090
 1RM  C31  H25  single    0.970  0.020  1.090
 1RM  C32  H28  single    0.970  0.020  1.090
 1RM  C32  H27  single    0.970  0.020  1.090
 1RM  C32  H26  single    0.970  0.020  1.090
 1RM  C33  H29  single    0.970  0.020  1.090
 1RM  C33  H30  single    0.970  0.020  1.090
 1RM  C33  H31  single    0.970  0.020  1.090
 1RM  C34  H34  single    0.970  0.020  1.090
 1RM  C34  H32  single    0.970  0.020  1.090
 1RM  C34  H33  single    0.970  0.020  1.090
 1RM  C36  H36  single    0.970  0.020  1.090
 1RM  C36  H35  single    0.970  0.020  1.090
 1RM  C36  H37  single    0.970  0.020  1.090
 1RM  C37  H40  single    0.970  0.020  1.090
 1RM  C37  H39  single    0.970  0.020  1.090
 1RM  C37  H38  single    0.970  0.020  1.090
 1RM  N1   H41  single    0.890  0.020  1.040
 1RM  O2   H42  single    0.850  0.020  0.980
 1RM  O9   H43  single    0.850  0.020  0.980
 1RM  O10  H44  single    0.850  0.020  0.980
 1RM  C03  H45  single    0.930  0.020  1.080
 1RM  C04  H46  single    0.930  0.020  1.080
 1RM  C05  H64  single    0.930  0.020  1.080
 1RM  C07  H53  single    0.970  0.020  1.090
 1RM  C07  H54  single    0.970  0.020  1.090
 1RM  C08  H48  single    0.970  0.020  1.090
 1RM  C08  H47  single    0.970  0.020  1.090
 1RM  C09  H50  single    0.970  0.020  1.090
 1RM  C09  H49  single    0.970  0.020  1.090
 1RM  C38  H52  single    0.970  0.020  1.090
 1RM  C38  H51  single    0.970  0.020  1.090
 1RM  C39  H3   single    0.970  0.020  1.090
 1RM  C39  H56  single    0.970  0.020  1.090
 1RM  C40  H57  single    0.970  0.020  1.090
 1RM  C40  H55  single    0.970  0.020  1.090
 1RM  C41  H59  single    0.970  0.020  1.090
 1RM  C41  H58  single    0.970  0.020  1.090
 1RM  C42  H61  single    0.970  0.020  1.090
 1RM  C42  H60  single    0.970  0.020  1.090
 1RM  C43  H63  single    0.970  0.020  1.090
 1RM  C43  H62  single    0.970  0.020  1.090
 1RM  C44  H2   single    0.970  0.020  1.090
 1RM  C44  H1   single    0.970  0.020  1.090
 1RM  C45  H65  single    0.930  0.020  1.080
 1RM  C46  H66  single    0.930  0.020  1.080
 1RM  C    H    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
 1RM  O1   C1   C9   120.74  3.000
 1RM  C9   C1   C2   117.78  3.000
 1RM  O1   C1   C2   121.47  3.000
 1RM  N1   C2   C3   119.77  3.000
 1RM  C3   C2   C1   119.28  3.000
 1RM  N1   C2   C1   120.86  3.000
 1RM  O01  C3   C4   117.39  3.000
 1RM  C4   C3   C2   123.65  3.000
 1RM  O01  C3   C2   118.84  3.000
 1RM  N3   C4   C10  119.92  3.000
 1RM  C10  C4   C3   117.69  3.000
 1RM  N3   C4   C3   121.67  3.000
 1RM  C11  C5   C10  134.14  3.000
 1RM  C11  C5   C6   105.97  3.000
 1RM  C10  C5   C6   119.53  3.000
 1RM  O3   C6   C7   122.98  3.000
 1RM  O3   C6   C5   113.17  3.000
 1RM  C7   C6   C5   123.83  3.000
 1RM  C14  C7   C8   120.90  3.000
 1RM  C14  C7   C6   123.57  3.000
 1RM  C8   C7   C6   115.48  3.000
 1RM  O2   C8   C9   120.67  3.000
 1RM  C9   C8   C7   121.99  3.000
 1RM  O2   C8   C7   117.27  3.000
 1RM  C10  C9   C8   119.52  3.000
 1RM  C8   C9   C1   119.37  3.000
 1RM  C10  C9   C1   121.10  3.000
 1RM  C9   C10  C5   118.70  3.000
 1RM  C5   C10  C4   121.65  3.000
 1RM  C9   C10  C4   119.17  3.000
 1RM  O4   C11  C12  123.63  3.000
 1RM  C12  C11  C5   104.68  3.000
 1RM  O4   C11  C5   131.46  3.000
 1RM  O5   C12  O3   109.36  3.000
 1RM  O3   C12  C13  109.20  3.000
 1RM  O5   C12  C13  108.67  3.000
 1RM  C13  C12  C11  114.17  3.000
 1RM  O3   C12  C11  103.72  3.000
 1RM  O5   C12  C11  111.54  3.000
 1RM  H03  C13  H02  108.28  3.000
 1RM  H03  C13  H01  108.76  3.000
 1RM  H02  C13  H01  108.63  3.000
 1RM  H03  C13  C12  109.87  3.000
 1RM  H02  C13  C12  110.57  3.000
 1RM  H01  C13  C12  110.67  3.000
 1RM  H05  C14  H04  107.71  3.000
 1RM  H05  C14  H06  107.26  3.000
 1RM  H04  C14  H06  107.69  3.000
 1RM  H05  C14  C7   111.20  3.000
 1RM  H04  C14  C7   111.58  3.000
 1RM  H06  C14  C7   111.20  3.000
 1RM  O11  C15  N1   120.39  3.000
 1RM  N1   C15  C16  115.47  3.000
 1RM  O11  C15  C16  123.53  3.000
 1RM  C30  C16  C17  124.05  3.000
 1RM  C30  C16  C15  120.61  3.000
 1RM  C17  C16  C15  114.29  3.000
 1RM  H07  C17  C18  113.11  3.000
 1RM  H07  C17  C16  117.25  3.000
 1RM  C18  C17  C16  128.58  3.000
 1RM  H08  C18  C19  120.40  3.000
 1RM  H08  C18  C17  118.03  3.000
 1RM  C19  C18  C17  119.20  3.000
 1RM  H09  C19  C20  113.06  3.000
 1RM  H09  C19  C18  117.48  3.000
 1RM  C20  C19  C18  127.98  3.000
 1RM  H10  C20  C31  109.60  3.000
 1RM  H10  C20  C21  108.65  3.000
 1RM  C31  C20  C21  113.91  3.000
 1RM  H10  C20  C19  111.31  3.000
 1RM  C21  C20  C19  102.99  3.000
 1RM  C31  C20  C19  110.26  3.000
 1RM  H11  C21  O10  109.43  3.000
 1RM  H11  C21  C22  105.86  3.000
 1RM  O10  C21  C22  112.05  3.000
 1RM  H11  C21  C20  104.83  3.000
 1RM  C22  C21  C20  117.33  3.000
 1RM  O10  C21  C20  106.94  3.000
 1RM  H12  C22  C32  107.28  3.000
 1RM  H12  C22  C23  106.02  3.000
 1RM  C32  C22  C23  110.95  3.000
 1RM  H12  C22  C21  107.98  3.000
 1RM  C23  C22  C21  111.19  3.000
 1RM  C32  C22  C21  113.05  3.000
 1RM  H13  C23  O9   109.76  3.000
 1RM  H13  C23  C24  108.92  3.000
 1RM  O9   C23  C24  106.66  3.000
 1RM  H13  C23  C22  106.37  3.000
 1RM  C24  C23  C22  114.24  3.000
 1RM  O9   C23  C22  110.86  3.000
 1RM  H14  C24  C33  108.08  3.000
 1RM  H14  C24  C25  105.30  3.000
 1RM  C33  C24  C25  111.73  3.000
 1RM  H14  C24  C23  106.88  3.000
 1RM  C25  C24  C23  112.25  3.000
 1RM  C33  C24  C23  112.15  3.000
 1RM  H15  C25  O7   109.95  3.000
 1RM  H15  C25  C26  108.00  3.000
 1RM  O7   C25  C26  106.61  3.000
 1RM  H15  C25  C24  108.81  3.000
 1RM  C26  C25  C24  115.11  3.000
 1RM  O7   C25  C24  108.28  3.000
 1RM  H16  C26  C34  108.58  3.000
 1RM  H16  C26  C27  107.13  3.000
 1RM  C34  C26  C27  111.49  3.000
 1RM  H16  C26  C25  108.17  3.000
 1RM  C27  C26  C25  109.23  3.000
 1RM  C34  C26  C25  112.06  3.000
 1RM  H17  C27  O6   109.05  3.000
 1RM  H17  C27  C28  106.22  3.000
 1RM  O6   C27  C28  109.46  3.000
 1RM  H17  C27  C26  108.30  3.000
 1RM  C28  C27  C26  115.94  3.000
 1RM  O6   C27  C26  107.72  3.000
 1RM  H18  C28  C29  117.65  3.000
 1RM  H18  C28  C27  115.35  3.000
 1RM  C29  C28  C27  126.88  3.000
 1RM  H19  C29  O5   116.29  3.000
 1RM  H19  C29  C28  123.35  3.000
 1RM  O5   C29  C28  120.15  3.000
 1RM  H21  C30  H22  107.08  3.000
 1RM  H21  C30  H20  107.24  3.000
 1RM  H22  C30  H20  107.29  3.000
 1RM  H21  C30  C16  113.20  3.000
 1RM  H22  C30  C16  110.59  3.000
 1RM  H20  C30  C16  111.16  3.000
 1RM  H25  C31  H24  107.31  3.000
 1RM  H25  C31  H23  107.45  3.000
 1RM  H24  C31  H23  107.73  3.000
 1RM  H25  C31  C20  110.32  3.000
 1RM  H24  C31  C20  111.72  3.000
 1RM  H23  C31  C20  112.09  3.000
 1RM  H26  C32  H27  106.95  3.000
 1RM  H26  C32  H28  107.91  3.000
 1RM  H27  C32  H28  107.06  3.000
 1RM  H26  C32  C22  112.70  3.000
 1RM  H27  C32  C22  111.17  3.000
 1RM  H28  C32  C22  110.79  3.000
 1RM  H31  C33  H30  107.48  3.000
 1RM  H31  C33  H29  107.48  3.000
 1RM  H30  C33  H29  105.88  3.000
 1RM  H31  C33  C24  112.40  3.000
 1RM  H30  C33  C24  112.51  3.000
 1RM  H29  C33  C24  110.74  3.000
 1RM  H33  C34  H32  107.61  3.000
 1RM  H33  C34  H34  106.70  3.000
 1RM  H32  C34  H34  107.78  3.000
 1RM  H33  C34  C26  111.32  3.000
 1RM  H32  C34  C26  112.11  3.000
 1RM  H34  C34  C26  111.09  3.000
 1RM  H37  C36  H35  107.14  3.000
 1RM  H37  C36  H36  109.46  3.000
 1RM  H35  C36  H36  108.68  3.000
 1RM  H37  C36  C35  111.08  3.000
 1RM  H35  C36  C35  109.81  3.000
 1RM  H36  C36  C35  110.58  3.000
 1RM  H41  N1   C15  116.25  3.000
 1RM  H41  N1   C2   114.65  3.000
 1RM  C15  N1   C2   116.83  3.000
 1RM  C01  O01  C3   121.10  3.000
 1RM  C03  C01  C02  122.84  3.000
 1RM  C02  C01  O01  118.81  3.000
 1RM  C03  C01  O01  118.32  3.000
 1RM  C06  C02  N3   120.54  3.000
 1RM  N3   C02  C01  120.72  3.000
 1RM  C06  C02  C01  118.72  3.000
 1RM  C02  N3   C4   119.54  3.000
 1RM  H42  O2   C8   107.56  3.000
 1RM  C12  O3   C6   109.58  3.000
 1RM  C29  O5   C12  119.37  3.000
 1RM  C37  O6   C27  114.44  3.000
 1RM  C35  O7   C25  121.53  3.000
 1RM  H43  O9   C23  108.98  3.000
 1RM  H44  O10  C21  107.02  3.000
 1RM  H45  C03  C04  121.70  3.000
 1RM  H45  C03  C01  121.15  3.000
 1RM  C04  C03  C01  117.15  3.000
 1RM  H46  C04  C05  118.64  3.000
 1RM  H46  C04  C03  119.07  3.000
 1RM  C05  C04  C03  122.28  3.000
 1RM  H64  C05  C06  121.27  3.000
 1RM  H64  C05  C04  118.47  3.000
 1RM  C06  C05  C04  120.25  3.000
 1RM  O    C06  C05  124.51  3.000
 1RM  O    C06  C02  116.80  3.000
 1RM  C05  C06  C02  118.64  3.000
 1RM  C07  O    C06  117.94  3.000
 1RM  H54  C07  H53  107.38  3.000
 1RM  H54  C07  C08  109.80  3.000
 1RM  H53  C07  C08  109.73  3.000
 1RM  H54  C07  O    108.70  3.000
 1RM  H53  C07  O    110.50  3.000
 1RM  C08  C07  O    110.66  3.000
 1RM  H47  C08  H48  105.61  3.000
 1RM  H47  C08  C09  111.30  3.000
 1RM  H48  C08  C09  108.14  3.000
 1RM  H47  C08  C07  109.90  3.000
 1RM  H48  C08  C07  105.79  3.000
 1RM  C09  C08  C07  115.47  3.000
 1RM  H49  C09  H50  106.00  3.000
 1RM  H49  C09  C38  110.26  3.000
 1RM  H50  C09  C38  108.84  3.000
 1RM  H49  C09  C08  107.91  3.000
 1RM  H50  C09  C08  108.96  3.000
 1RM  C38  C09  C08  114.52  3.000
 1RM  H51  C38  H52  105.68  3.000
 1RM  H51  C38  N02  106.60  3.000
 1RM  H52  C38  N02  112.46  3.000
 1RM  H51  C38  C09  109.67  3.000
 1RM  H52  C38  C09  109.43  3.000
 1RM  N02  C38  C09  112.71  3.000
 1RM  C44  N01  C41  112.32  3.000
 1RM  C44  N01  C39  116.92  3.000
 1RM  C41  N01  C39  118.92  3.000
 1RM  H56  C39  H3   104.99  3.000
 1RM  H56  C39  C40  105.17  3.000
 1RM  H3   C39  C40  109.58  3.000
 1RM  H56  C39  N01  107.61  3.000
 1RM  H3   C39  N01  108.31  3.000
 1RM  C40  C39  N01  120.13  3.000
 1RM  H55  C40  H57  107.99  3.000
 1RM  H55  C40  N    107.09  3.000
 1RM  H57  C40  N    108.46  3.000
 1RM  H55  C40  C39  109.96  3.000
 1RM  H57  C40  C39  107.93  3.000
 1RM  N    C40  C39  115.20  3.000
 1RM  H58  C41  H59  105.80  3.000
 1RM  H58  C41  C42  110.51  3.000
 1RM  H59  C41  C42  108.70  3.000
 1RM  H58  C41  N01  109.31  3.000
 1RM  H59  C41  N01  107.84  3.000
 1RM  C42  C41  N01  114.30  3.000
 1RM  H60  C42  H61  106.21  3.000
 1RM  H60  C42  N02  108.56  3.000
 1RM  H61  C42  N02  111.36  3.000
 1RM  H60  C42  C41  112.02  3.000
 1RM  H61  C42  C41  108.56  3.000
 1RM  N02  C42  C41  110.09  3.000
 1RM  C43  N02  C42  109.44  3.000
 1RM  C43  N02  C38  115.98  3.000
 1RM  C42  N02  C38  111.74  3.000
 1RM  H62  C43  H63  106.30  3.000
 1RM  H62  C43  C44  110.61  3.000
 1RM  H63  C43  C44  108.90  3.000
 1RM  H62  C43  N02  111.53  3.000
 1RM  H63  C43  N02  110.69  3.000
 1RM  C44  C43  N02  108.76  3.000
 1RM  H1   C44  H2   106.43  3.000
 1RM  H1   C44  C43  108.89  3.000
 1RM  H2   C44  C43  109.11  3.000
 1RM  H1   C44  N01  110.61  3.000
 1RM  H2   C44  N01  108.89  3.000
 1RM  C43  C44  N01  112.71  3.000
 1RM  C    N03  C45  105.27  3.000
 1RM  H65  C45  C46  127.87  3.000
 1RM  H65  C45  N03  122.16  3.000
 1RM  C46  C45  N03  109.97  3.000
 1RM  H66  C46  N    121.84  3.000
 1RM  H66  C46  C45  132.17  3.000
 1RM  N    C46  C45  106.00  3.000
 1RM  C    N    C46  106.68  3.000
 1RM  C    N    C40  127.77  3.000
 1RM  C46  N    C40  125.44  3.000
 1RM  H    C    N    122.71  3.000
 1RM  H    C    N03  125.20  3.000
 1RM  N    C    N03  112.09  3.000
 1RM  O8   C35  O7   124.48  3.000
 1RM  O7   C35  C36  110.69  3.000
 1RM  O8   C35  C36  124.82  3.000
 1RM  H38  C37  H39  108.12  3.000
 1RM  H38  C37  H40  108.51  3.000
 1RM  H39  C37  H40  107.93  3.000
 1RM  H38  C37  O6   111.55  3.000
 1RM  H39  C37  O6   112.92  3.000
 1RM  H40  C37  O6   107.67  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
 1RM  CONST_01  C8   C9   C10  C5      0.00   0.0  0
 1RM  CONST_02  C8   C7   C6   C5      0.00   0.0  0
 1RM  CONST_03  C9   C10  C5   C6      0.00   0.0  0
 1RM  CONST_04  C9   C8   C7   C6      0.00   0.0  0
 1RM  CONST_05  C10  C9   C8   C7      0.00   0.0  0
 1RM  CONST_06  C10  C5   C6   C7      0.00   0.0  0
 1RM  CONST_07  C05  C04  C03  C01     0.00   0.0  0
 1RM  CONST_08  C05  C06  C02  C01     0.00   0.0  0
 1RM  CONST_09  C04  C03  C01  C02     0.00   0.0  0
 1RM  CONST_10  C04  C05  C06  C02     0.00   0.0  0
 1RM  CONST_11  C06  C05  C04  C03     0.00   0.0  0
 1RM  CONST_12  C06  C02  C01  C03     0.00   0.0  0
 1RM  CONST_13  N    C46  C45  N03     0.00   0.0  0
 1RM  CONST_14  C46  N    C    N03     0.00   0.0  0
 1RM  CONST_15  C    N    C46  C45     0.00   0.0  0
 1RM  CONST_16  N    C    N03  C45     0.00   0.0  0
 1RM  CONST_17  C    N03  C45  C46     0.00   0.0  0
 1RM  CONST_19  O2   C8   C9   C1      0.00   0.0  0
 1RM  CONST_20  C14  C7   C6   C5    180.00   0.0  0
 1RM  CONST_21  O2   C8   C7   C6    180.00   0.0  0
 1RM  CONST_22  C14  C7   C8   C9    180.00   0.0  0
 1RM  CONST_23  O2   C8   C9   C10   180.00   0.0  0
 1RM  CONST_24  O3   C6   C7   C14     0.00   0.0  0
 1RM  CONST_25  O    C06  C02  C01   180.00   0.0  0
 1RM  CONST_26  O    C06  C02  N3      0.00   0.0  0
 1RM  CONST_27  O    C06  C05  C04   180.00   0.0  0
 1RM  CONST_28  C45  C46  N    C40   180.00   0.0  0
 1RM  CONST_29  N03  C    N    C40   180.00   0.0  0
 1RM  CONST_31  H45  C03  C01  O01     0.00   0.0  0
 1RM  CONST_32  H46  C04  C03  C01   180.00   0.0  0
 1RM  CONST_33  H64  C05  C06  C02   180.00   0.0  0
 1RM  CONST_34  H66  C46  C45  N03   180.00   0.0  0
 1RM  CONST_35  H    C    N03  C45   180.00   0.0  0
 1RM  CONST_36  H65  C45  C46  N     180.00   0.0  0
 1RM  CONST_37  H41  N1   C15  C16     0.00   0.0  0
 1RM  Var_01    C18  C17  C16  C15   149.18   0.0  0
 1RM  Var_02    C20  C19  C18  C17  -152.09   0.0  0
 1RM  Var_03    O5   C29  C28  C27   171.76   0.0  0
 1RM  Var_04    C15  N1   C2   C1     72.42  30.0  1
 1RM  Var_05    C03  C01  O01  C3   -177.55  30.0  1
 1RM  Var_06    C01  C02  N3   C4     -1.11  30.0  1
 1RM  Var_07    C12  C11  C5   C6    -16.65  30.0  1
 1RM  Var_08    C28  C29  O5   C12   135.93  30.0  1
 1RM  Var_09    C19  C18  C17  C16   -42.81  30.0  1
 1RM  Var_10    N1   C15  C16  C17  -158.64  30.0  1
 1RM  Var_11    C04  C03  C01  O01   176.79  30.0  1
 1RM  Var_12    N02  C42  C41  N01   -16.64  30.0  1
 1RM  Var_13    N02  C43  C44  N01   -30.99  30.0  1
 1RM  Var_14    C43  N02  C42  C41   -45.37  30.0  1
 1RM  Var_15    C43  C44  N01  C41   -29.57  30.0  1
 1RM  Var_16    C44  C43  N02  C42    70.87  30.0  1
 1RM  Var_17    C44  N01  C41  C42    55.24  30.0  1
 1RM  Var_18    H08  C18  C19  C20    10.06   0.0  0
 1RM  Var_19    H18  C28  C29  O5     -4.09   0.0  0
 1RM  Var_20    C42  N02  C38  C09  -166.56  30.0  3
 1RM  Var_21    N    C40  C39  N01   -77.07  30.0  1
 1RM  Var_22    C46  N    C40  C39   143.77  30.0  2
 1RM  Var_23    C41  N01  C39  C40    74.40  30.0  3
 1RM  Var_24    H06  C14  C7   C6   -116.81  30.0  2
 1RM  Var_25    H20  C30  C16  C15    55.84  30.0  3
 1RM  Var_26    O8   C35  O7   C25    -0.86  30.0  1
 1RM  Var_27    C08  C07  O    C06   174.97  30.0  3
 1RM  Var_28    N02  C38  C09  C08   167.67  30.0  3
 1RM  Var_29    H40  C37  O6   C27   175.87  30.0  3
 1RM  Var_30    C09  C08  C07  O      83.06  30.0  3
 1RM  Var_31    C38  C09  C08  C07   -71.22  30.0  3
 1RM  Var_32    H36  C36  C35  O7    173.13  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
 1RM  chir_01  C12  O5   O3   C11  negativ
 1RM  chir_02  C20  C31  C19  C21  negativ
 1RM  chir_03  C21  O10  C20  C22  negativ
 1RM  chir_04  C22  C23  C21  C32  negativ
 1RM  chir_05  C23  O9   C22  C24  positiv
 1RM  chir_06  C24  C23  C33  C25  negativ
 1RM  chir_07  C25  O7   C24  C26  negativ
 1RM  chir_08  C26  C25  C34  C27  positiv
 1RM  chir_09  C27  O6   C28  C26  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
 1RM  plan-1  C17  0.020
 1RM  plan-1  C18  0.020
 1RM  plan-1  C19  0.020
 1RM  plan-1  C20  0.020
 1RM  plan-1  H08  0.020
 1RM  plan-1  H09  0.020
 1RM  plan-2  C15  0.020
 1RM  plan-2  C16  0.020
 1RM  plan-2  C17  0.020
 1RM  plan-2  C18  0.020
 1RM  plan-2  C30  0.020
 1RM  plan-2  H07  0.020
 1RM  plan-3  C36  0.020
 1RM  plan-3  O7   0.020
 1RM  plan-3  O8   0.020
 1RM  plan-3  C35  0.020
 1RM  plan-4  C27  0.020
 1RM  plan-4  C28  0.020
 1RM  plan-4  C29  0.020
 1RM  plan-4  O5   0.020
 1RM  plan-4  H18  0.020
 1RM  plan-4  H19  0.020
 1RM  plan-5  C1   0.020
 1RM  plan-5  C2   0.020
 1RM  plan-5  C3   0.020
 1RM  plan-5  C4   0.020
 1RM  plan-5  C5   0.020
 1RM  plan-5  C6   0.020
 1RM  plan-5  C7   0.020
 1RM  plan-5  C8   0.020
 1RM  plan-5  C9   0.020
 1RM  plan-5  C10  0.020
 1RM  plan-5  C11  0.020
 1RM  plan-5  C14  0.020
 1RM  plan-5  N1   0.020
 1RM  plan-5  O01  0.020
 1RM  plan-5  N3   0.020
 1RM  plan-5  O1   0.020
 1RM  plan-5  O2   0.020
 1RM  plan-5  O3   0.020
 1RM  plan-6  C40  0.020
 1RM  plan-6  N03  0.020
 1RM  plan-6  C45  0.020
 1RM  plan-6  C46  0.020
 1RM  plan-6  N    0.020
 1RM  plan-6  C    0.020
 1RM  plan-6  H66  0.020
 1RM  plan-6  H    0.020
 1RM  plan-6  H65  0.020
 1RM  plan-7  C2   0.020
 1RM  plan-7  C15  0.020
 1RM  plan-7  C16  0.020
 1RM  plan-7  N1   0.020
 1RM  plan-7  O11  0.020
 1RM  plan-7  H41  0.020
 1RM  plan-8  C5   0.020
 1RM  plan-8  C11  0.020
 1RM  plan-8  C12  0.020
 1RM  plan-8  O4   0.020

