# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 20 08:57:21 2020
#   Inital geometry file: a 247 line input string
#   Ligand name: (3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12-dihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C
#
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
 ERB  ERB  '(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12-dihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione (non-preferred name)'  ligand  117  50  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ERB
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
 ERB  C1    C  C     0   0.600  -2.1820  -2.5876  -1.2638
 ERB  N1    N  NT    0  -0.408   5.9723   2.6085  -1.7837
 ERB  O1    O  O     0  -0.441  -1.8816  -3.4991  -0.5327
 ERB  C2    C  CH1   0  -0.402  -1.1987  -1.7980  -2.1049
 ERB  O2    O  O2    0  -0.466  -3.4128  -2.1181  -1.4085
 ERB  C3    C  CH1   0   0.043  -0.4867  -0.7391  -1.2005
 ERB  O3    O  O2    0  -0.495   0.8431  -1.1081  -0.9040
 ERB  C4    C  CH1   0  -0.318  -0.4807   0.6640  -1.8252
 ERB  O4    O  O2    0  -0.481   0.9022  -0.9193   1.3380
 ERB  C5    C  CH1   0   0.059   0.0296   1.7206  -0.7949
 ERB  O5    O  O2    0  -0.499   4.0197  -3.5500   1.7446
 ERB  C6    C  CT    0   0.221  -1.0516   2.7532  -0.3955
 ERB  O6    O  OH1   0  -0.661   3.3999  -1.3496   2.8425
 ERB  C7    C  CH2   0  -0.489  -2.1994   1.9499   0.2661
 ERB  O7    O  O2    0  -0.519   1.1654   2.4256  -1.2616
 ERB  C8    C  CH1   0  -0.352  -3.0836   2.6662   1.3015
 ERB  O8    O  OH1   0  -0.664   3.4284   2.2739  -2.9426
 ERB  C9    C  C     0   0.440  -3.8632   1.5819   2.0248
 ERB  O9    O  O2    0  -0.483   2.4861   2.3480   0.5739
 ERB  C10   C  CH1   0  -0.420  -4.9494   0.8439   1.2639
 ERB  O10   O  OH1   0  -0.661  -0.4322   3.5933   0.5547
 ERB  C11   C  CH1   0   0.077  -4.4305  -0.5790   0.9417
 ERB  O11   O  O     0  -0.405  -3.5841   1.2607   3.1626
 ERB  C12   C  CH1   0  -0.262  -5.2527  -1.3097  -0.1308
 ERB  O12   O  OH1   0  -0.666  -4.3990  -1.3989   2.0844
 ERB  C13   C  CH1   0   0.013  -4.5055  -2.5746  -0.5835
 ERB  C14   C  CH1   0   0.322   1.0247  -1.8238   0.2708
 ERB  C15   C  CH2   0  -0.539   2.4014  -2.4595   0.2619
 ERB  C16   C  CT    0   0.221   2.6528  -3.2111   1.5785
 ERB  C17   C  CH1   0   0.056   2.3374  -2.2722   2.7650
 ERB  C18   C  CH1   0  -0.036   1.0030  -1.5149   2.6164
 ERB  C19   C  CH3   0  -0.690   1.8209  -4.4934   1.6525
 ERB  C20   C  CH3   0  -0.417   4.6641  -4.1880   0.6700
 ERB  C21   C  CH3   0  -0.693  -0.2579  -2.2753   3.0147
 ERB  C22   C  CH1   0   0.295   2.3793   1.9770  -0.7694
 ERB  C23   C  CH1   0   0.007   3.5053   2.6182  -1.5832
 ERB  C24   C  CH1   0  -0.113   4.8363   2.1114  -1.0252
 ERB  C25   C  CH2   0  -0.458   4.8851   2.3678   0.4885
 ERB  C26   C  CH1   0   0.037   3.6483   1.8078   1.1785
 ERB  C27   C  CH3   0  -0.688   3.5985   2.1330   2.6556
 ERB  C29   C  CH3   0  -0.521   7.1932   1.8883  -1.4998
 ERB  C30   C  CH3   0  -0.654  -0.2494  -2.7388  -2.8380
 ERB  C31   C  CH3   0  -0.667   0.2463   0.7139  -3.1651
 ERB  C32   C  CH3   0  -0.701  -1.5182   3.5647  -1.6030
 ERB  C33   C  CH3   0  -0.681  -4.0176   3.7337   0.7301
 ERB  C34   C  CH3   0  -0.651  -6.2674   0.8381   2.0337
 ERB  C35   C  CH3   0  -0.703  -5.6112  -0.4096  -1.3133
 ERB  C36   C  CH2   0  -0.440  -5.3791  -3.5398  -1.3709
 ERB  C37   C  CH3   0  -0.667  -4.6893  -4.8361  -1.7727
 ERB  H2    H  HCH1  0   0.276  -1.7833  -1.2546  -2.8507
 ERB  H3    H  HCH1  0   0.240  -1.0497  -0.6518  -0.2621
 ERB  H4    H  HCH1  0   0.241  -1.5331   0.8702  -2.0414
 ERB  H5    H  HCH1  0   0.267   0.3043   1.2060   0.1312
 ERB  HO6   H  HOH1  0   0.448   3.2008  -0.7117   3.5346
 ERB  H7    H  HCH2  0   0.230  -2.8338   1.5247  -0.5173
 ERB  H7A   H  HCH2  0   0.240  -1.7361   1.1052   0.7893
 ERB  H8    H  HCH1  0   0.261  -2.4361   3.1235   2.0541
 ERB  HO8   H  HOH1  0   0.451   2.5817   2.5832  -3.2802
 ERB  H10   H  HCH1  0   0.262  -5.1033   1.3552   0.3140
 ERB  HO10  H  HOH1  0   0.446  -0.9929   4.3640   0.6902
 ERB  H11   H  HCH1  0   0.204  -3.4129  -0.4614   0.5377
 ERB  H12   H  HCH1  0   0.252  -6.1819  -1.6517   0.3383
 ERB  HO12  H  HOH1  0   0.446  -3.9430  -0.9294   2.7920
 ERB  H13   H  HCH1  0   0.257  -4.1054  -3.0955   0.2895
 ERB  H14   H  HCH1  0   0.205   0.2554  -2.6030   0.3555
 ERB  H15   H  HCH2  0   0.250   2.4702  -3.1443  -0.5877
 ERB  H15A  H  HCH2  0   0.260   3.1541  -1.6777   0.1234
 ERB  H17   H  HCH1  0   0.215   2.2826  -2.8751   3.6843
 ERB  H18   H  HCH1  0   0.244   1.0589  -0.6692   3.3107
 ERB  H19   H  HCH3  0   0.241   1.9186  -4.9635   2.6317
 ERB  H19A  H  HCH3  0   0.230   0.7615  -4.3365   1.4668
 ERB  H19B  H  HCH3  0   0.247   2.1536  -5.2125   0.9028
 ERB  H20   H  HCH3  0   0.239   5.6611  -4.4591   1.0162
 ERB  H20A  H  HCH3  0   0.204   4.1649  -5.1060   0.3443
 ERB  H20B  H  HCH3  0   0.211   4.7774  -3.5390  -0.2038
 ERB  H21   H  HCH3  0   0.233  -0.5094  -3.1173   2.3730
 ERB  H21A  H  HCH3  0   0.242  -0.1578  -2.6579   4.0307
 ERB  H21B  H  HCH3  0   0.234  -1.1103  -1.5948   3.0048
 ERB  H22   H  HCH1  0   0.184   2.4572   0.8786  -0.8550
 ERB  H23   H  HCH1  0   0.203   3.4285   3.7076  -1.4411
 ERB  H24   H  HCH1  0   0.228   4.8337   1.0213  -1.1707
 ERB  H25   H  HCH2  0   0.241   5.7761   1.9023   0.9168
 ERB  H25A  H  HCH2  0   0.225   4.9550   3.4413   0.6940
 ERB  H26   H  HCH1  0   0.215   3.6385   0.7136   1.0645
 ERB  H27   H  HCH3  0   0.231   2.7008   1.7182   3.1166
 ERB  H27A  H  HCH3  0   0.228   4.4656   1.7099   3.1634
 ERB  H27B  H  HCH3  0   0.228   3.6028   3.2110   2.8257
 ERB  H28   H  HCH3  0   0.196   6.4810   4.4150  -0.7415
 ERB  H28A  H  HCH3  0   0.234   6.9673   4.3127  -2.4331
 ERB  H28B  H  HCH3  0   0.236   5.2808   4.5775  -2.0311
 ERB  H29   H  HCH3  0   0.230   7.0256   0.8136  -1.5891
 ERB  H29A  H  HCH3  0   0.232   7.9601   2.1647  -2.2262
 ERB  H29B  H  HCH3  0   0.193   7.6118   2.0800  -0.5004
 ERB  H30   H  HCH3  0   0.239  -0.8139  -3.3928  -3.5037
 ERB  H30A  H  HCH3  0   0.246   0.4595  -2.1831  -3.4493
 ERB  H30B  H  HCH3  0   0.236   0.3195  -3.3703  -2.1590
 ERB  H31   H  HCH3  0   0.236  -0.2260   0.0366  -3.8777
 ERB  H31A  H  HCH3  0   0.240   0.1926   1.7118  -3.5987
 ERB  H31B  H  HCH3  0   0.230   1.2953   0.4333  -3.0866
 ERB  H32   H  HCH3  0   0.232  -2.0469   2.9489  -2.3307
 ERB  H32A  H  HCH3  0   0.241  -2.2021   4.3637  -1.3145
 ERB  H32B  H  HCH3  0   0.248  -0.6701   4.0281  -2.1068
 ERB  H33   H  HCH3  0   0.232  -4.5501   3.3901  -0.1575
 ERB  H33A  H  HCH3  0   0.252  -4.7579   4.0483   1.4672
 ERB  H33B  H  HCH3  0   0.249  -3.4595   4.6253   0.4491
 ERB  H34   H  HCH3  0   0.242  -6.6377   1.8539   2.1737
 ERB  H34A  H  HCH3  0   0.242  -7.0335   0.2853   1.4895
 ERB  H34B  H  HCH3  0   0.234  -6.1637   0.3830   3.0171
 ERB  H35   H  HCH3  0   0.229  -4.7445   0.1311  -1.6976
 ERB  H35A  H  HCH3  0   0.254  -6.0261  -0.9847  -2.1398
 ERB  H35B  H  HCH3  0   0.243  -6.3664   0.3270  -1.0430
 ERB  H36   H  HCH2  0   0.234  -6.2415  -3.7715  -0.7399
 ERB  H36A  H  HCH2  0   0.231  -5.7781  -3.0504  -2.2622
 ERB  H37   H  HCH3  0   0.222  -3.8864  -4.6695  -2.4912
 ERB  H37A  H  HCH3  0   0.223  -4.2664  -5.3515  -0.9100
 ERB  H37B  H  HCH3  0   0.235  -5.4055  -5.5092  -2.2441
 ERB  C28   C  CH3   0  -0.533   6.1791   4.0386  -1.7296

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
 ERB  C1   O1    double  1.207  0.020  1.207
 ERB  C1   C2    single  1.516  0.020  1.516
 ERB  C1   O2    single  1.325  0.020  1.325
 ERB  N1   C24   single  1.454  0.020  1.454
 ERB  N1   C28   single  1.446  0.020  1.446
 ERB  N1   C29   single  1.446  0.020  1.446
 ERB  C2   C3    single  1.564  0.020  1.564
 ERB  C2   C30   single  1.524  0.020  1.524
 ERB  O2   C13   single  1.443  0.020  1.443
 ERB  C3   O3    single  1.411  0.020  1.411
 ERB  C3   C4    single  1.536  0.020  1.536
 ERB  O3   C14   single  1.388  0.020  1.388
 ERB  C4   C5    single  1.561  0.020  1.561
 ERB  C4   C31   single  1.525  0.020  1.525
 ERB  O4   C14   single  1.404  0.020  1.404
 ERB  O4   C18   single  1.414  0.020  1.414
 ERB  C5   C6    single  1.548  0.020  1.548
 ERB  C5   O7    single  1.416  0.020  1.416
 ERB  O5   C16   single  1.418  0.020  1.418
 ERB  O5   C20   single  1.406  0.020  1.406
 ERB  C6   C7    single  1.549  0.020  1.549
 ERB  C6   O10   single  1.412  0.020  1.412
 ERB  C6   C32   single  1.528  0.020  1.528
 ERB  O6   C17   single  1.409  0.020  1.409
 ERB  C7   C8    single  1.538  0.020  1.538
 ERB  O7   C22   single  1.385  0.020  1.385
 ERB  C8   C9    single  1.519  0.020  1.519
 ERB  C8   C33   single  1.529  0.020  1.529
 ERB  O8   C23   single  1.404  0.020  1.404
 ERB  C9   C10   single  1.518  0.020  1.518
 ERB  C9   O11   double  1.215  0.020  1.215
 ERB  O9   C22   single  1.398  0.020  1.398
 ERB  O9   C26   single  1.417  0.020  1.417
 ERB  C10  C11   single  1.548  0.020  1.548
 ERB  C10  C34   single  1.526  0.020  1.526
 ERB  C11  C12   single  1.536  0.020  1.536
 ERB  C11  O12   single  1.407  0.020  1.407
 ERB  C12  C13   single  1.537  0.020  1.537
 ERB  C12  C35   single  1.529  0.020  1.529
 ERB  C13  C36   single  1.521  0.020  1.521
 ERB  C14  C15   single  1.516  0.020  1.516
 ERB  C15  C16   single  1.537  0.020  1.537
 ERB  C16  C17   single  1.546  0.020  1.546
 ERB  C16  C19   single  1.530  0.020  1.530
 ERB  C17  C18   single  1.542  0.020  1.542
 ERB  C18  C21   single  1.525  0.020  1.525
 ERB  C22  C23   single  1.530  0.020  1.530
 ERB  C23  C24   single  1.530  0.020  1.530
 ERB  C24  C25   single  1.536  0.020  1.536
 ERB  C25  C26   single  1.523  0.020  1.523
 ERB  C26  C27   single  1.513  0.020  1.513
 ERB  C36  C37   single  1.522  0.020  1.522
 ERB  C2   H2    single  0.970  0.020  1.090
 ERB  C3   H3    single  0.970  0.020  1.090
 ERB  C4   H4    single  0.970  0.020  1.090
 ERB  C5   H5    single  0.970  0.020  1.090
 ERB  O6   HO6   single  0.850  0.020  0.980
 ERB  C7   H7    single  0.970  0.020  1.090
 ERB  C7   H7A   single  0.970  0.020  1.090
 ERB  C8   H8    single  0.970  0.020  1.090
 ERB  O8   HO8   single  0.850  0.020  0.980
 ERB  C10  H10   single  0.970  0.020  1.090
 ERB  O10  HO10  single  0.850  0.020  0.980
 ERB  C11  H11   single  0.970  0.020  1.090
 ERB  C12  H12   single  0.970  0.020  1.090
 ERB  O12  HO12  single  0.850  0.020  0.980
 ERB  C13  H13   single  0.970  0.020  1.090
 ERB  C14  H14   single  0.970  0.020  1.090
 ERB  C15  H15   single  0.970  0.020  1.090
 ERB  C15  H15A  single  0.970  0.020  1.090
 ERB  C17  H17   single  0.970  0.020  1.090
 ERB  C18  H18   single  0.970  0.020  1.090
 ERB  C19  H19   single  0.970  0.020  1.090
 ERB  C19  H19A  single  0.970  0.020  1.090
 ERB  C19  H19B  single  0.970  0.020  1.090
 ERB  C20  H20   single  0.970  0.020  1.090
 ERB  C20  H20A  single  0.970  0.020  1.090
 ERB  C20  H20B  single  0.970  0.020  1.090
 ERB  C21  H21   single  0.970  0.020  1.090
 ERB  C21  H21A  single  0.970  0.020  1.090
 ERB  C21  H21B  single  0.970  0.020  1.090
 ERB  C22  H22   single  0.970  0.020  1.090
 ERB  C23  H23   single  0.970  0.020  1.090
 ERB  C24  H24   single  0.970  0.020  1.090
 ERB  C25  H25   single  0.970  0.020  1.090
 ERB  C25  H25A  single  0.970  0.020  1.090
 ERB  C26  H26   single  0.970  0.020  1.090
 ERB  C27  H27   single  0.970  0.020  1.090
 ERB  C27  H27A  single  0.970  0.020  1.090
 ERB  C27  H27B  single  0.970  0.020  1.090
 ERB  C28  H28   single  0.970  0.020  1.090
 ERB  C28  H28A  single  0.970  0.020  1.090
 ERB  C28  H28B  single  0.970  0.020  1.090
 ERB  C29  H29   single  0.970  0.020  1.090
 ERB  C29  H29A  single  0.970  0.020  1.090
 ERB  C29  H29B  single  0.970  0.020  1.090
 ERB  C30  H30   single  0.970  0.020  1.090
 ERB  C30  H30A  single  0.970  0.020  1.090
 ERB  C30  H30B  single  0.970  0.020  1.090
 ERB  C31  H31   single  0.970  0.020  1.090
 ERB  C31  H31A  single  0.970  0.020  1.090
 ERB  C31  H31B  single  0.970  0.020  1.090
 ERB  C32  H32   single  0.970  0.020  1.090
 ERB  C32  H32A  single  0.970  0.020  1.090
 ERB  C32  H32B  single  0.970  0.020  1.090
 ERB  C33  H33   single  0.970  0.020  1.090
 ERB  C33  H33A  single  0.970  0.020  1.090
 ERB  C33  H33B  single  0.970  0.020  1.090
 ERB  C34  H34   single  0.970  0.020  1.090
 ERB  C34  H34A  single  0.970  0.020  1.090
 ERB  C34  H34B  single  0.970  0.020  1.090
 ERB  C35  H35   single  0.970  0.020  1.090
 ERB  C35  H35A  single  0.970  0.020  1.090
 ERB  C35  H35B  single  0.970  0.020  1.090
 ERB  C36  H36   single  0.970  0.020  1.090
 ERB  C36  H36A  single  0.970  0.020  1.090
 ERB  C37  H37   single  0.970  0.020  1.090
 ERB  C37  H37A  single  0.970  0.020  1.090
 ERB  C37  H37B  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
 ERB  O2    C1   C2    110.94  3.000
 ERB  O2    C1   O1    124.41  3.000
 ERB  C2    C1   O1    124.63  3.000
 ERB  C29   N1   C28   111.39  3.000
 ERB  C29   N1   C24   112.78  3.000
 ERB  C28   N1   C24   115.50  3.000
 ERB  H2    C2   C30   108.18  3.000
 ERB  H2    C2   C3    107.55  3.000
 ERB  C30   C2   C3    114.36  3.000
 ERB  H2    C2   C1    106.90  3.000
 ERB  C30   C2   C1    110.45  3.000
 ERB  C3    C2   C1    109.10  3.000
 ERB  C13   O2   C1    121.92  3.000
 ERB  H3    C3   C4    106.08  3.000
 ERB  H3    C3   O3    108.93  3.000
 ERB  C4    C3   O3    108.70  3.000
 ERB  H3    C3   C2    108.34  3.000
 ERB  C4    C3   C2    112.65  3.000
 ERB  O3    C3   C2    111.92  3.000
 ERB  C14   O3   C3    115.85  3.000
 ERB  H4    C4   C31   106.18  3.000
 ERB  H4    C4   C5    108.50  3.000
 ERB  C31   C4   C5    113.69  3.000
 ERB  H4    C4   C3    104.40  3.000
 ERB  C31   C4   C3    112.89  3.000
 ERB  C5    C4   C3    110.55  3.000
 ERB  C18   O4   C14   114.18  3.000
 ERB  H5    C5   O7    108.16  3.000
 ERB  H5    C5   C6    105.71  3.000
 ERB  O7    C5   C6    108.25  3.000
 ERB  H5    C5   C4    108.80  3.000
 ERB  O7    C5   C4    112.43  3.000
 ERB  C6    C5   C4    113.17  3.000
 ERB  C20   O5   C16   117.43  3.000
 ERB  C32   C6   O10   110.48  3.000
 ERB  C32   C6   C7    112.75  3.000
 ERB  O10   C6   C7    110.25  3.000
 ERB  C32   C6   C5    111.34  3.000
 ERB  O10   C6   C5    105.33  3.000
 ERB  C7    C6   C5    106.37  3.000
 ERB  HO6   O6   C17   108.52  3.000
 ERB  H7A   C7   H7    106.70  3.000
 ERB  H7A   C7   C8    106.28  3.000
 ERB  H7    C7   C8    109.25  3.000
 ERB  H7A   C7   C6    106.87  3.000
 ERB  H7    C7   C6    108.99  3.000
 ERB  C8    C7   C6    118.15  3.000
 ERB  C22   O7   C5    115.14  3.000
 ERB  H8    C8   C33   109.09  3.000
 ERB  H8    C8   C9    105.95  3.000
 ERB  C33   C8   C9    111.27  3.000
 ERB  H8    C8   C7    108.53  3.000
 ERB  C33   C8   C7    115.12  3.000
 ERB  C9    C8   C7    106.45  3.000
 ERB  HO8   O8   C23   107.99  3.000
 ERB  O11   C9   C10   120.36  3.000
 ERB  O11   C9   C8    121.13  3.000
 ERB  C10   C9   C8    118.41  3.000
 ERB  C26   O9   C22   111.81  3.000
 ERB  H10   C10  C34   108.63  3.000
 ERB  H10   C10  C11   107.28  3.000
 ERB  C34   C10  C11   113.01  3.000
 ERB  H10   C10  C9    108.06  3.000
 ERB  C34   C10  C9    111.53  3.000
 ERB  C11   C10  C9    108.14  3.000
 ERB  HO10  O10  C6    108.40  3.000
 ERB  H11   C11  O12   109.85  3.000
 ERB  H11   C11  C12   106.81  3.000
 ERB  O12   C11  C12   107.56  3.000
 ERB  H11   C11  C10   106.73  3.000
 ERB  O12   C11  C10   111.97  3.000
 ERB  C12   C11  C10   113.77  3.000
 ERB  H12   C12  C35   108.43  3.000
 ERB  H12   C12  C13   106.35  3.000
 ERB  C35   C12  C13   111.76  3.000
 ERB  H12   C12  C11   107.67  3.000
 ERB  C35   C12  C11   112.67  3.000
 ERB  C13   C12  C11   109.68  3.000
 ERB  HO12  O12  C11   108.85  3.000
 ERB  H13   C13  C36   108.75  3.000
 ERB  H13   C13  C12   109.57  3.000
 ERB  C36   C13  C12   113.28  3.000
 ERB  H13   C13  O2    109.28  3.000
 ERB  C36   C13  O2    109.85  3.000
 ERB  C12   C13  O2    106.02  3.000
 ERB  H14   C14  C15   109.82  3.000
 ERB  H14   C14  O4    109.71  3.000
 ERB  C15   C14  O4    110.71  3.000
 ERB  H14   C14  O3    109.85  3.000
 ERB  C15   C14  O3    109.27  3.000
 ERB  O4    C14  O3    107.44  3.000
 ERB  H15A  C15  H15   107.81  3.000
 ERB  H15A  C15  C16   110.21  3.000
 ERB  H15   C15  C16   110.43  3.000
 ERB  H15A  C15  C14   109.02  3.000
 ERB  H15   C15  C14   108.92  3.000
 ERB  C16   C15  C14   110.40  3.000
 ERB  C19   C16  C17   111.16  3.000
 ERB  C19   C16  C15   111.25  3.000
 ERB  C17   C16  C15   109.10  3.000
 ERB  C19   C16  O5    108.54  3.000
 ERB  C17   C16  O5    104.59  3.000
 ERB  C15   C16  O5    112.02  3.000
 ERB  H17   C17  C18   107.85  3.000
 ERB  H17   C17  C16   108.58  3.000
 ERB  C18   C17  C16   113.64  3.000
 ERB  H17   C17  O6    110.50  3.000
 ERB  C18   C17  O6    109.65  3.000
 ERB  C16   C17  O6    106.62  3.000
 ERB  H18   C18  C21   105.16  3.000
 ERB  H18   C18  C17   105.90  3.000
 ERB  C21   C18  C17   116.45  3.000
 ERB  H18   C18  O4    104.56  3.000
 ERB  C21   C18  O4    112.78  3.000
 ERB  C17   C18  O4    110.84  3.000
 ERB  H19B  C19  H19A  105.96  3.000
 ERB  H19B  C19  H19   107.79  3.000
 ERB  H19A  C19  H19   107.63  3.000
 ERB  H19B  C19  C16   110.70  3.000
 ERB  H19A  C19  C16   113.62  3.000
 ERB  H19   C19  C16   110.85  3.000
 ERB  H20B  C20  H20A  107.88  3.000
 ERB  H20B  C20  H20   107.85  3.000
 ERB  H20A  C20  H20   107.65  3.000
 ERB  H20B  C20  O5    112.87  3.000
 ERB  H20A  C20  O5    113.51  3.000
 ERB  H20   C20  O5    106.82  3.000
 ERB  H21B  C21  H21A  107.40  3.000
 ERB  H21B  C21  H21   107.26  3.000
 ERB  H21A  C21  H21   107.41  3.000
 ERB  H21B  C21  C18   109.43  3.000
 ERB  H21A  C21  C18   110.02  3.000
 ERB  H21   C21  C18   115.02  3.000
 ERB  H22   C22  C23   108.88  3.000
 ERB  H22   C22  O9    109.46  3.000
 ERB  C23   C22  O9    110.11  3.000
 ERB  H22   C22  O7    110.88  3.000
 ERB  C23   C22  O7    108.68  3.000
 ERB  O9    C22  O7    108.83  3.000
 ERB  H23   C23  C24   109.96  3.000
 ERB  H23   C23  C22   107.13  3.000
 ERB  C24   C23  C22   107.91  3.000
 ERB  H23   C23  O8    111.32  3.000
 ERB  C24   C23  O8    108.63  3.000
 ERB  C22   C23  O8    111.83  3.000
 ERB  H24   C24  C25   107.21  3.000
 ERB  H24   C24  C23   106.14  3.000
 ERB  C25   C24  C23   109.38  3.000
 ERB  H24   C24  N1    105.77  3.000
 ERB  C25   C24  N1    115.61  3.000
 ERB  C23   C24  N1    112.11  3.000
 ERB  H25A  C25  H25   106.98  3.000
 ERB  H25A  C25  C26   109.10  3.000
 ERB  H25   C25  C26   109.15  3.000
 ERB  H25A  C25  C24   110.52  3.000
 ERB  H25   C25  C24   109.94  3.000
 ERB  C26   C25  C24   111.06  3.000
 ERB  H26   C26  C27   108.34  3.000
 ERB  H26   C26  C25   109.02  3.000
 ERB  C27   C26  C25   112.95  3.000
 ERB  H26   C26  O9    109.12  3.000
 ERB  C27   C26  O9    107.91  3.000
 ERB  C25   C26  O9    109.42  3.000
 ERB  H27B  C27  H27A  107.91  3.000
 ERB  H27B  C27  H27   108.24  3.000
 ERB  H27A  C27  H27   108.06  3.000
 ERB  H27B  C27  C26   111.36  3.000
 ERB  H27A  C27  C26   110.19  3.000
 ERB  H27   C27  C26   110.97  3.000
 ERB  H29B  C29  H29A  107.03  3.000
 ERB  H29B  C29  H29   107.72  3.000
 ERB  H29A  C29  H29   107.63  3.000
 ERB  H29B  C29  N1    114.38  3.000
 ERB  H29A  C29  N1    109.66  3.000
 ERB  H29   C29  N1    110.17  3.000
 ERB  H30B  C30  H30A  107.84  3.000
 ERB  H30B  C30  H30   107.67  3.000
 ERB  H30A  C30  H30   107.48  3.000
 ERB  H30B  C30  C2    112.57  3.000
 ERB  H30A  C30  C2    111.14  3.000
 ERB  H30   C30  C2    109.96  3.000
 ERB  H31B  C31  H31A  108.20  3.000
 ERB  H31B  C31  H31   107.71  3.000
 ERB  H31A  C31  H31   106.71  3.000
 ERB  H31B  C31  C4    112.79  3.000
 ERB  H31A  C31  C4    110.87  3.000
 ERB  H31   C31  C4    110.32  3.000
 ERB  H32B  C32  H32A  107.38  3.000
 ERB  H32B  C32  H32   108.00  3.000
 ERB  H32A  C32  H32   106.64  3.000
 ERB  H32B  C32  C6    110.70  3.000
 ERB  H32A  C32  C6    111.81  3.000
 ERB  H32   C32  C6    112.06  3.000
 ERB  H33B  C33  H33A  106.62  3.000
 ERB  H33B  C33  H33   107.35  3.000
 ERB  H33A  C33  H33   108.02  3.000
 ERB  H33B  C33  C8    110.79  3.000
 ERB  H33A  C33  C8    111.30  3.000
 ERB  H33   C33  C8    112.48  3.000
 ERB  H34B  C34  H34A  107.81  3.000
 ERB  H34B  C34  H34   107.81  3.000
 ERB  H34A  C34  H34   107.33  3.000
 ERB  H34B  C34  C10   112.02  3.000
 ERB  H34A  C34  C10   110.92  3.000
 ERB  H34   C34  C10   110.77  3.000
 ERB  H35B  C35  H35A  106.34  3.000
 ERB  H35B  C35  H35   107.64  3.000
 ERB  H35A  C35  H35   107.28  3.000
 ERB  H35B  C35  C12   111.64  3.000
 ERB  H35A  C35  C12   111.44  3.000
 ERB  H35   C35  C12   112.20  3.000
 ERB  H36A  C36  H36   106.13  3.000
 ERB  H36A  C36  C37   109.36  3.000
 ERB  H36   C36  C37   109.22  3.000
 ERB  H36A  C36  C13   110.36  3.000
 ERB  H36   C36  C13   106.78  3.000
 ERB  C37   C36  C13   114.62  3.000
 ERB  H37B  C37  H37A  107.76  3.000
 ERB  H37B  C37  H37   107.05  3.000
 ERB  H37A  C37  H37   107.94  3.000
 ERB  H37B  C37  C36   110.01  3.000
 ERB  H37A  C37  C36   111.68  3.000
 ERB  H37   C37  C36   112.18  3.000
 ERB  H28B  C28  H28A  107.02  3.000
 ERB  H28B  C28  H28   107.79  3.000
 ERB  H28A  C28  H28   107.16  3.000
 ERB  H28B  C28  N1    111.14  3.000
 ERB  H28A  C28  N1    109.12  3.000
 ERB  H28   C28  N1    114.29  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
 ERB  Var_01  H37  C37  C36  C13   -66.48  30.0  3
 ERB  Var_02  H20  C20  O5   C16  -174.26  30.0  3
 ERB  Var_03  H28  C28  N1   C24    67.54  30.0  3
 ERB  Var_04  H29  C29  N1   C24    50.74  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
 ERB  chir_01  C2   C1   C3   C30  negativ
 ERB  chir_02  C3   O3   C2   C4   positiv
 ERB  chir_03  C4   C3   C5   C31  negativ
 ERB  chir_04  C5   O7   C4   C6   positiv
 ERB  chir_05  C6   C32  C7   C5   negativ
 ERB  chir_06  C8   C33  C9   C7   negativ
 ERB  chir_07  C10  C34  C11  C9   positiv
 ERB  chir_08  C11  O12  C10  C12  positiv
 ERB  chir_09  C12  C11  C13  C35  positiv
 ERB  chir_10  C13  O2   C36  C12  positiv
 ERB  chir_11  C14  O3   O4   C15  positiv
 ERB  chir_12  C16  C15  C17  C19  negativ
 ERB  chir_13  C17  O6   C16  C18  positiv
 ERB  chir_14  C18  O4   C17  C21  positiv
 ERB  chir_15  C22  O7   O9   C23  positiv
 ERB  chir_16  C23  O8   C22  C24  negativ
 ERB  chir_17  C24  N1   C25  C23  negativ
 ERB  chir_18  C26  O9   C25  C27  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
 ERB  plan-1  C8   0.020
 ERB  plan-1  C9   0.020
 ERB  plan-1  C10  0.020
 ERB  plan-1  O11  0.020
 ERB  plan-2  C1   0.020
 ERB  plan-2  O1   0.020
 ERB  plan-2  C2   0.020
 ERB  plan-2  O2   0.020

