# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 12:33:11 2021
#   Inital geometry file: a 192 line input string
#   Ligand name: (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCc1cc2OCCCCOc3cccc(C[C@H](NC(=O)c(c1)c2)[C@H](O)CNCc4cccc(c4)C(C)C)c3
#
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
 E6J  E6J  (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one  ligand  82  40  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_E6J
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
 E6J  C3   C  CH1   0  -0.098  31.1974   6.0767  14.3585
 E6J  C5   C  CH2   0  -0.563  32.3069   6.9134  15.0162
 E6J  C8   C  CR6   0   0.179  31.7821   8.1719  15.6488
 E6J  C11  C  CR6   0   0.408  31.3038   9.4387  17.6601
 E6J  C12  C  CR16  0  -0.367  30.7602  10.4562  16.8737
 E6J  C14  C  CR16  0  -0.225  30.7375  10.3270  15.4956
 E6J  C16  C  CR16  0  -0.334  31.2476   9.1944  14.8747
 E6J  C19  C  CH2   0  -0.196  31.8163   8.7405  19.9379
 E6J  C22  C  CH2   0  -0.465  30.7543   8.2776  20.9150
 E6J  C25  C  CH2   0  -0.480  29.6046   7.4705  20.3082
 E6J  C28  C  CH2   0  -0.198  28.4967   8.3363  19.7258
 E6J  C32  C  CR6   0   0.433  27.1840   6.9285  18.2797
 E6J  C33  C  CR16  0  -0.423  28.1382   6.8903  17.2662
 E6J  C35  C  CR6   0   0.004  27.8351   6.2319  16.0751
 E6J  C36  C  CR16  0  -0.361  26.6114   5.6063  15.8971
 E6J  C38  C  CR6   0   0.071  25.6756   5.6064  16.9277
 E6J  C39  C  CR16  0  -0.404  25.9633   6.2719  18.1080
 E6J  C41  C  CH2   0  -0.159  24.3482   4.9327  16.7165
 E6J  C45  C  CH3   0  -0.397  22.5240   3.9745  17.8118
 E6J  C49  C  C     0   0.511  28.8057   6.2312  14.9379
 E6J  C51  C  CH1   0   0.047  31.7213   4.6886  13.9435
 E6J  C55  C  CH2   0  -0.284  30.6924   3.8961  13.1516
 E6J  C60  C  CH2   0  -0.331  30.3969   1.8246  11.9195
 E6J  C63  C  CR6   0   0.090  30.8374   2.1896  10.5198
 E6J  C64  C  CR16  0  -0.368  32.0268   2.8665  10.2861
 E6J  C66  C  CR6   0   0.188  32.4416   3.1927   8.9947
 E6J  C67  C  CR16  0  -0.352  31.6465   2.8061   7.9220
 E6J  C69  C  CR16  0  -0.229  30.4548   2.1221   8.1397
 E6J  C71  C  CR16  0  -0.324  30.0476   1.8231   9.4300
 E6J  C73  C  CH1   0  -0.323  33.7109   3.9849   8.7805
 E6J  C75  C  CH3   0  -0.651  33.5507   5.4063   9.3236
 E6J  C79  C  CH3   0  -0.645  34.9278   3.2992   9.3997
 E6J  C9   C  CR16  0  -0.460  31.8051   8.2973  17.0365
 E6J  N1   N  NH1   0  -0.632  30.0787   5.9582  15.2689
 E6J  N58  N  NH1   0  -0.605  31.1294   2.5267  12.9497
 E6J  O18  O  O2    0  -0.496  31.2809   9.6582  18.9909
 E6J  O31  O  O2    0  -0.485  27.3238   7.5828  19.4463
 E6J  O44  O  O2    0  -0.483  23.8163   4.5123  17.9414
 E6J  O50  O  O     0  -0.484  28.4336   6.4568  13.7951
 E6J  O53  O  OH1   0  -0.652  32.8755   4.8174  13.1435
 E6J  H1   H  HCH1  0   0.256  30.8375   6.6006  13.4701
 E6J  H2   H  HCH2  0   0.254  32.8161   6.3101  15.7752
 E6J  H3   H  HCH2  0   0.270  33.0528   7.1593  14.2583
 E6J  H4   H  HCR6  0   0.260  30.3616  11.3436  17.3493
 E6J  H5   H  HCR6  0   0.255  30.3175  11.1270  14.8991
 E6J  H6   H  HCR6  0   0.245  31.2282   9.1110  13.7950
 E6J  H7   H  HCH2  0   0.234  32.2719   7.8729  19.4619
 E6J  H8   H  HCH2  0   0.248  32.6107   9.2613  20.4775
 E6J  H9   H  HCH2  0   0.250  31.2718   7.6537  21.6474
 E6J  H10  H  HCH2  0   0.236  30.3618   9.1332  21.4728
 E6J  H11  H  HCH2  0   0.251  29.1571   6.8631  21.0986
 E6J  H12  H  HCH2  0   0.232  29.9942   6.7663  19.5664
 E6J  H13  H  HCH2  0   0.228  28.8103   8.8980  18.8430
 E6J  H14  H  HCH2  0   0.255  28.1871   9.0705  20.4716
 E6J  H15  H  HCR6  0   0.276  29.0957   7.3877  17.3673
 E6J  H16  H  HCR6  0   0.253  26.3926   5.1003  14.9648
 E6J  H17  H  HCR6  0   0.261  25.2415   6.3054  18.9140
 E6J  H18  H  HCH2  0   0.224  23.6651   5.6373  16.2182
 E6J  H19  H  HCH2  0   0.222  24.4723   4.0867  16.0258
 E6J  H20  H  HCH3  0   0.237  22.1805   3.6852  18.8038
 E6J  H21  H  HCH3  0   0.208  21.8174   4.7033  17.3974
 E6J  H22  H  HCH3  0   0.207  22.5099   3.0879  17.1669
 E6J  H23  H  HCH1  0   0.208  31.9538   4.1376  14.8688
 E6J  H24  H  HCH2  0   0.231  30.5612   4.3748  12.1769
 E6J  H25  H  HCH2  0   0.226  29.7181   3.9429  13.6527
 E6J  H26  H  HCH2  0   0.209  29.3063   1.9653  11.9904
 E6J  H27  H  HCH2  0   0.253  30.5651   0.7536  12.0633
 E6J  H28  H  HCR6  0   0.262  32.6250   3.1685  11.1376
 E6J  H29  H  HCR6  0   0.241  31.9537   3.0460   6.9104
 E6J  H30  H  HCR6  0   0.246  29.8392   1.8304   7.2977
 E6J  H31  H  HCR6  0   0.239  29.1116   1.3003   9.5947
 E6J  H32  H  HCH1  0   0.234  33.8802   4.0534   7.7014
 E6J  H33  H  HCH3  0   0.227  32.7189   5.9218   8.8412
 E6J  H34  H  HCH3  0   0.227  33.3572   5.3962  10.3985
 E6J  H35  H  HCH3  0   0.224  34.4540   5.9938   9.1494
 E6J  H36  H  HCH3  0   0.229  35.0547   2.2858   9.0163
 E6J  H37  H  HCH3  0   0.228  35.8380   3.8575   9.1738
 E6J  H38  H  HCH3  0   0.218  34.8413   3.2377  10.4861
 E6J  H39  H  HCR6  0   0.272  32.2324   7.4825  17.6050
 E6J  H40  H  HNH1  0   0.402  30.2806   5.7117  16.2258
 E6J  H41  H  HNH1  0   0.352  31.0383   2.0175  13.8187
 E6J  H43  H  HOH1  0   0.456  33.6342   4.9801  13.7109

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
 E6J  C73  C79  single    1.528  0.020  1.528
 E6J  C73  C75  single    1.530  0.020  1.530
 E6J  C73  C66  single    1.511  0.020  1.511
 E6J  C67  C66  aromatic  1.390  0.020  1.390
 E6J  C67  C69  aromatic  1.391  0.020  1.391
 E6J  C66  C64  aromatic  1.395  0.020  1.395
 E6J  C69  C71  aromatic  1.386  0.020  1.386
 E6J  C64  C63  aromatic  1.388  0.020  1.388
 E6J  C71  C63  aromatic  1.395  0.020  1.395
 E6J  C63  C60  single    1.512  0.020  1.512
 E6J  C60  N58  single    1.446  0.020  1.446
 E6J  N58  C55  single    1.452  0.020  1.452
 E6J  C55  C51  single    1.521  0.020  1.521
 E6J  O53  C51  single    1.410  0.020  1.410
 E6J  O50  C49  double    1.223  0.020  1.223
 E6J  C51  C3   single    1.541  0.020  1.541
 E6J  C3   C5   single    1.537  0.020  1.537
 E6J  C3   N1   single    1.447  0.020  1.447
 E6J  C16  C14  aromatic  1.389  0.020  1.389
 E6J  C16  C8   single    1.389  0.020  1.389
 E6J  C49  N1   single    1.343  0.020  1.343
 E6J  C49  C35  single    1.495  0.020  1.495
 E6J  C5   C8   single    1.503  0.020  1.503
 E6J  C14  C12  aromatic  1.384  0.020  1.384
 E6J  C36  C35  single    1.386  0.020  1.386
 E6J  C36  C38  aromatic  1.392  0.020  1.392
 E6J  C8   C9   aromatic  1.394  0.020  1.394
 E6J  C35  C33  aromatic  1.394  0.020  1.394
 E6J  C41  C38  single    1.504  0.020  1.504
 E6J  C41  O44  single    1.400  0.020  1.400
 E6J  C38  C39  aromatic  1.385  0.020  1.385
 E6J  C12  C11  single    1.396  0.020  1.396
 E6J  C9   C11  aromatic  1.394  0.020  1.394
 E6J  C33  C32  aromatic  1.393  0.020  1.393
 E6J  C45  O44  single    1.406  0.020  1.406
 E6J  C11  O18  single    1.349  0.020  1.349
 E6J  C39  C32  single    1.397  0.020  1.397
 E6J  C32  O31  single    1.345  0.020  1.345
 E6J  O18  C19  single    1.423  0.020  1.423
 E6J  O31  C28  single    1.422  0.020  1.422
 E6J  C28  C25  single    1.522  0.020  1.522
 E6J  C19  C22  single    1.516  0.020  1.516
 E6J  C25  C22  single    1.530  0.020  1.530
 E6J  C3   H1   single    0.970  0.020  1.090
 E6J  C5   H2   single    0.970  0.020  1.090
 E6J  C5   H3   single    0.970  0.020  1.090
 E6J  C12  H4   single    0.930  0.020  1.080
 E6J  C14  H5   single    0.930  0.020  1.080
 E6J  C16  H6   single    0.930  0.020  1.080
 E6J  C19  H7   single    0.970  0.020  1.090
 E6J  C19  H8   single    0.970  0.020  1.090
 E6J  C22  H9   single    0.970  0.020  1.090
 E6J  C22  H10  single    0.970  0.020  1.090
 E6J  C25  H11  single    0.970  0.020  1.090
 E6J  C25  H12  single    0.970  0.020  1.090
 E6J  C28  H13  single    0.970  0.020  1.090
 E6J  C28  H14  single    0.970  0.020  1.090
 E6J  C33  H15  single    0.930  0.020  1.080
 E6J  C36  H16  single    0.930  0.020  1.080
 E6J  C39  H17  single    0.930  0.020  1.080
 E6J  C41  H18  single    0.970  0.020  1.090
 E6J  C41  H19  single    0.970  0.020  1.090
 E6J  C45  H20  single    0.970  0.020  1.090
 E6J  C45  H21  single    0.970  0.020  1.090
 E6J  C45  H22  single    0.970  0.020  1.090
 E6J  C51  H23  single    0.970  0.020  1.090
 E6J  C55  H24  single    0.970  0.020  1.090
 E6J  C55  H25  single    0.970  0.020  1.090
 E6J  C60  H26  single    0.970  0.020  1.090
 E6J  C60  H27  single    0.970  0.020  1.090
 E6J  C64  H28  single    0.930  0.020  1.080
 E6J  C67  H29  single    0.930  0.020  1.080
 E6J  C69  H30  single    0.930  0.020  1.080
 E6J  C71  H31  single    0.930  0.020  1.080
 E6J  C73  H32  single    0.970  0.020  1.090
 E6J  C75  H33  single    0.970  0.020  1.090
 E6J  C75  H34  single    0.970  0.020  1.090
 E6J  C75  H35  single    0.970  0.020  1.090
 E6J  C79  H36  single    0.970  0.020  1.090
 E6J  C79  H37  single    0.970  0.020  1.090
 E6J  C79  H38  single    0.970  0.020  1.090
 E6J  C9   H39  single    0.930  0.020  1.080
 E6J  N1   H40  single    0.860  0.020  1.020
 E6J  N58  H41  single    0.890  0.020  1.040
 E6J  O53  H43  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
 E6J  H1   C3   N1   107.23  3.000
 E6J  H1   C3   C51  108.97  3.000
 E6J  N1   C3   C51  111.01  3.000
 E6J  H1   C3   C5   108.94  3.000
 E6J  N1   C3   C5   109.47  3.000
 E6J  C51  C3   C5   111.11  3.000
 E6J  H3   C5   H2   106.72  3.000
 E6J  H3   C5   C8   110.01  3.000
 E6J  H2   C5   C8   109.38  3.000
 E6J  H3   C5   C3   108.59  3.000
 E6J  H2   C5   C3   109.40  3.000
 E6J  C8   C5   C3   112.56  3.000
 E6J  C9   C8   C16  119.67  3.000
 E6J  C9   C8   C5   119.25  3.000
 E6J  C16  C8   C5   121.06  3.000
 E6J  O18  C11  C9   125.50  3.000
 E6J  O18  C11  C12  115.50  3.000
 E6J  C9   C11  C12  119.00  3.000
 E6J  H4   C12  C14  120.51  3.000
 E6J  H4   C12  C11  119.55  3.000
 E6J  C14  C12  C11  119.94  3.000
 E6J  H5   C14  C16  119.92  3.000
 E6J  H5   C14  C12  119.07  3.000
 E6J  C16  C14  C12  121.01  3.000
 E6J  H6   C16  C14  120.13  3.000
 E6J  H6   C16  C8   120.37  3.000
 E6J  C14  C16  C8   119.50  3.000
 E6J  H8   C19  H7   106.94  3.000
 E6J  H8   C19  O18  107.14  3.000
 E6J  H7   C19  O18  112.34  3.000
 E6J  H8   C19  C22  109.68  3.000
 E6J  H7   C19  C22  109.36  3.000
 E6J  O18  C19  C22  111.24  3.000
 E6J  H10  C22  H9   105.95  3.000
 E6J  H10  C22  C25  110.19  3.000
 E6J  H9   C22  C25  108.69  3.000
 E6J  H10  C22  C19  109.96  3.000
 E6J  H9   C22  C19  105.94  3.000
 E6J  C25  C22  C19  115.59  3.000
 E6J  H12  C25  H11  106.16  3.000
 E6J  H12  C25  C28  111.45  3.000
 E6J  H11  C25  C28  107.15  3.000
 E6J  H12  C25  C22  109.92  3.000
 E6J  H11  C25  C22  108.31  3.000
 E6J  C28  C25  C22  113.49  3.000
 E6J  H14  C28  H13  106.73  3.000
 E6J  H14  C28  O31  104.88  3.000
 E6J  H13  C28  O31  110.52  3.000
 E6J  H14  C28  C25  109.13  3.000
 E6J  H13  C28  C25  113.13  3.000
 E6J  O31  C28  C25  111.98  3.000
 E6J  O31  C32  C39  115.23  3.000
 E6J  O31  C32  C33  124.99  3.000
 E6J  C39  C32  C33  119.77  3.000
 E6J  H15  C33  C35  119.24  3.000
 E6J  H15  C33  C32  121.66  3.000
 E6J  C35  C33  C32  119.06  3.000
 E6J  C49  C35  C36  118.38  3.000
 E6J  C36  C35  C33  120.99  3.000
 E6J  C49  C35  C33  120.59  3.000
 E6J  H16  C36  C38  120.10  3.000
 E6J  H16  C36  C35  119.99  3.000
 E6J  C38  C36  C35  119.90  3.000
 E6J  C41  C38  C39  121.22  3.000
 E6J  C39  C38  C36  119.42  3.000
 E6J  C41  C38  C36  119.31  3.000
 E6J  H17  C39  C38  120.72  3.000
 E6J  H17  C39  C32  118.47  3.000
 E6J  C38  C39  C32  120.81  3.000
 E6J  H19  C41  H18  106.16  3.000
 E6J  H19  C41  O44  111.19  3.000
 E6J  H18  C41  O44  110.65  3.000
 E6J  H19  C41  C38  109.48  3.000
 E6J  H18  C41  C38  108.95  3.000
 E6J  O44  C41  C38  110.31  3.000
 E6J  H22  C45  H21  107.88  3.000
 E6J  H22  C45  H20  108.48  3.000
 E6J  H21  C45  H20  108.51  3.000
 E6J  H22  C45  O44  112.05  3.000
 E6J  H21  C45  O44  111.90  3.000
 E6J  H20  C45  O44  107.92  3.000
 E6J  O50  C49  N1   123.79  3.000
 E6J  N1   C49  C35  115.33  3.000
 E6J  O50  C49  C35  120.88  3.000
 E6J  H23  C51  O53  110.45  3.000
 E6J  H23  C51  C55  108.62  3.000
 E6J  O53  C51  C55  107.80  3.000
 E6J  H23  C51  C3   107.23  3.000
 E6J  O53  C51  C3   110.42  3.000
 E6J  C55  C51  C3   112.31  3.000
 E6J  H25  C55  H24  106.37  3.000
 E6J  H25  C55  N58  111.80  3.000
 E6J  H24  C55  N58  108.97  3.000
 E6J  H25  C55  C51  109.93  3.000
 E6J  H24  C55  C51  108.48  3.000
 E6J  N58  C55  C51  111.12  3.000
 E6J  H27  C60  H26  105.59  3.000
 E6J  H27  C60  N58  107.69  3.000
 E6J  H26  C60  N58  113.18  3.000
 E6J  H27  C60  C63  108.26  3.000
 E6J  H26  C60  C63  108.48  3.000
 E6J  N58  C60  C63  113.25  3.000
 E6J  C71  C63  C64  118.80  3.000
 E6J  C71  C63  C60  119.66  3.000
 E6J  C64  C63  C60  121.53  3.000
 E6J  H28  C64  C66  119.87  3.000
 E6J  H28  C64  C63  118.47  3.000
 E6J  C66  C64  C63  121.64  3.000
 E6J  C73  C66  C67  121.12  3.000
 E6J  C67  C66  C64  118.64  3.000
 E6J  C73  C66  C64  120.23  3.000
 E6J  H29  C67  C69  119.84  3.000
 E6J  H29  C67  C66  119.77  3.000
 E6J  C69  C67  C66  120.39  3.000
 E6J  H30  C69  C71  119.92  3.000
 E6J  H30  C69  C67  119.84  3.000
 E6J  C71  C69  C67  120.23  3.000
 E6J  H31  C71  C69  119.93  3.000
 E6J  H31  C71  C63  119.78  3.000
 E6J  C69  C71  C63  120.29  3.000
 E6J  H32  C73  C79  107.72  3.000
 E6J  H32  C73  C75  107.94  3.000
 E6J  C79  C73  C75  110.89  3.000
 E6J  H32  C73  C66  107.61  3.000
 E6J  C75  C73  C66  110.41  3.000
 E6J  C79  C73  C66  112.10  3.000
 E6J  H35  C75  H34  107.97  3.000
 E6J  H35  C75  H33  107.82  3.000
 E6J  H34  C75  H33  107.72  3.000
 E6J  H35  C75  C73  110.90  3.000
 E6J  H34  C75  C73  111.06  3.000
 E6J  H33  C75  C73  111.21  3.000
 E6J  H38  C79  H37  107.51  3.000
 E6J  H38  C79  H36  107.86  3.000
 E6J  H37  C79  H36  107.79  3.000
 E6J  H38  C79  C73  111.43  3.000
 E6J  H37  C79  C73  110.54  3.000
 E6J  H36  C79  C73  111.54  3.000
 E6J  H39  C9   C11  121.59  3.000
 E6J  H39  C9   C8   117.53  3.000
 E6J  C11  C9   C8   120.88  3.000
 E6J  H40  N1   C49  118.24  3.000
 E6J  H40  N1   C3   117.52  3.000
 E6J  C49  N1   C3   124.12  3.000
 E6J  H41  N58  C60  108.79  3.000
 E6J  H41  N58  C55  109.16  3.000
 E6J  C60  N58  C55  113.87  3.000
 E6J  C19  O18  C11  123.03  3.000
 E6J  C32  O31  C28  120.94  3.000
 E6J  C45  O44  C41  112.55  3.000
 E6J  H43  O53  C51  109.06  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
 E6J  CONST_01  C12  C14  C16  C8      0.00   0.0  0
 E6J  CONST_02  C12  C11  C9   C8      0.00   0.0  0
 E6J  CONST_03  C16  C14  C12  C11     0.00   0.0  0
 E6J  CONST_04  C16  C8   C9   C11     0.00   0.0  0
 E6J  CONST_05  C9   C8   C16  C14     0.00   0.0  0
 E6J  CONST_06  C9   C11  C12  C14     0.00   0.0  0
 E6J  CONST_07  C36  C35  C33  C32     0.00   0.0  0
 E6J  CONST_08  C36  C38  C39  C32     0.00   0.0  0
 E6J  CONST_09  C38  C36  C35  C33     0.00   0.0  0
 E6J  CONST_10  C38  C39  C32  C33     0.00   0.0  0
 E6J  CONST_11  C39  C38  C36  C35     0.00   0.0  0
 E6J  CONST_12  C39  C32  C33  C35     0.00   0.0  0
 E6J  CONST_13  C67  C66  C64  C63     0.00   0.0  0
 E6J  CONST_14  C67  C69  C71  C63     0.00   0.0  0
 E6J  CONST_15  C69  C67  C66  C64     0.00   0.0  0
 E6J  CONST_16  C69  C71  C63  C64     0.00   0.0  0
 E6J  CONST_17  C71  C69  C67  C66     0.00   0.0  0
 E6J  CONST_18  C71  C63  C64  C66     0.00   0.0  0
 E6J  CONST_19  C35  C49  N1   C3    180.00   0.0  0
 E6J  CONST_20  C41  C38  C39  C32   180.00   0.0  0
 E6J  CONST_21  C41  C38  C36  C35   180.00   0.0  0
 E6J  CONST_22  C66  C64  C63  C60   180.00   0.0  0
 E6J  CONST_23  C69  C71  C63  C60   180.00   0.0  0
 E6J  CONST_24  C73  C66  C64  C63   180.00   0.0  0
 E6J  CONST_25  C73  C66  C67  C69   180.00   0.0  0
 E6J  CONST_26  O50  C49  N1   C3      0.00   0.0  0
 E6J  CONST_27  H6   C16  C8   C5      0.00   0.0  0
 E6J  CONST_28  H39  C9   C8   C5      0.00   0.0  0
 E6J  CONST_29  H5   C14  C16  C8    180.00   0.0  0
 E6J  CONST_30  H4   C12  C14  C16   180.00   0.0  0
 E6J  CONST_31  H16  C36  C35  C33   180.00   0.0  0
 E6J  CONST_32  H17  C39  C32  C33   180.00   0.0  0
 E6J  CONST_33  H15  C33  C35  C36   180.00   0.0  0
 E6J  CONST_34  H30  C69  C71  C63   180.00   0.0  0
 E6J  CONST_35  H29  C67  C66  C64   180.00   0.0  0
 E6J  CONST_36  H31  C71  C63  C64   180.00   0.0  0
 E6J  CONST_37  H28  C64  C66  C67   180.00   0.0  0
 E6J  CONST_38  H40  N1   C49  C35     0.00   0.0  0
 E6J  Var_01    C16  C8   C5   C3    -66.66  30.0  1
 E6J  Var_02    C22  C19  O18  C11  -120.85  30.0  1
 E6J  Var_03    C9   C11  O18  C19     1.93  30.0  1
 E6J  Var_04    C28  C25  C22  C19   -84.27  30.0  1
 E6J  Var_05    O31  C28  C25  C22  -166.83  30.0  1
 E6J  Var_06    O18  C19  C22  C25    64.43  30.0  1
 E6J  Var_07    C33  C32  O31  C28     1.35  30.0  1
 E6J  Var_08    N1   C49  C35  C33    46.23  30.0  1
 E6J  Var_09    O44  C41  C38  C36   153.71  30.0  2
 E6J  Var_10    C79  C73  C66  C64    57.29  30.0  2
 E6J  Var_11    N58  C60  C63  C64    14.74  30.0  2
 E6J  Var_12    C63  C60  N58  C55    78.26  30.0  2
 E6J  Var_13    H36  C79  C73  C66    56.35  30.0  3
 E6J  Var_14    H33  C75  C73  C66   -58.53  30.0  3
 E6J  Var_15    C60  N58  C55  C51  -164.18  30.0  1
 E6J  Var_16    H20  C45  O44  C41  -179.32  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
 E6J  chir_01  C3   C51  C5  N1   positiv
 E6J  chir_02  C51  O53  C3  C55  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
 E6J  plan-1  C5   0.020
 E6J  plan-1  C8   0.020
 E6J  plan-1  C11  0.020
 E6J  plan-1  C12  0.020
 E6J  plan-1  C14  0.020
 E6J  plan-1  C16  0.020
 E6J  plan-1  C9   0.020
 E6J  plan-1  O18  0.020
 E6J  plan-1  H4   0.020
 E6J  plan-1  H5   0.020
 E6J  plan-1  H6   0.020
 E6J  plan-1  H39  0.020
 E6J  plan-2  C32  0.020
 E6J  plan-2  C33  0.020
 E6J  plan-2  C35  0.020
 E6J  plan-2  C36  0.020
 E6J  plan-2  C38  0.020
 E6J  plan-2  C39  0.020
 E6J  plan-2  C41  0.020
 E6J  plan-2  C49  0.020
 E6J  plan-2  O31  0.020
 E6J  plan-2  H15  0.020
 E6J  plan-2  H16  0.020
 E6J  plan-2  H17  0.020
 E6J  plan-3  C60  0.020
 E6J  plan-3  C63  0.020
 E6J  plan-3  C64  0.020
 E6J  plan-3  C66  0.020
 E6J  plan-3  C67  0.020
 E6J  plan-3  C69  0.020
 E6J  plan-3  C71  0.020
 E6J  plan-3  C73  0.020
 E6J  plan-3  H28  0.020
 E6J  plan-3  H29  0.020
 E6J  plan-3  H30  0.020
 E6J  plan-3  H31  0.020
 E6J  plan-4  C3   0.020
 E6J  plan-4  C35  0.020
 E6J  plan-4  C49  0.020
 E6J  plan-4  N1   0.020
 E6J  plan-4  O50  0.020
 E6J  plan-4  H40  0.020

