# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  8 16:28:23 2020
#   Inital geometry file: a 192 line input string
#   Ligand name: (3E,5S,6S,7S,9R,10S,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-16-ethyl-5,7,9,15-tetramethyl-10-oxidanyl-1-oxacyclohexadeca-3,11,13-trien-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)[C@H](O)/C=C/C=C/[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
 MY8  MY8  (3E,5S,6S,7S,9R,10S,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-16-ethyl-5,7,9,15-tetramethyl-10-oxidanyl-1-oxacyclohexadeca-3,11,13-trien-2-one  ligand  85  36  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MY8
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
 MY8  O1    O  O2    0  -0.481  -4.6523  -1.3633  -0.2169
 MY8  C1    C  CH1   0   0.059  -5.9885  -1.2632   0.3078
 MY8  C2    C  CH2   0  -0.446  -6.8172  -2.2962  -0.4400
 MY8  C3    C  CH3   0  -0.668  -6.3643  -3.7284  -0.1915
 MY8  C4    C  CH1   0  -0.328  -6.5130   0.1789   0.1410
 MY8  C5    C  CH3   0  -0.665  -7.8363   0.3573   0.8871
 MY8  C6    C  C1    0  -0.193  -5.4912   1.1478   0.6417
 MY8  C7    C  C1    0  -0.242  -4.7616   1.9470  -0.1392
 MY8  C8    C  C1    0  -0.220  -3.6107   2.6884   0.3397
 MY8  C9    C  C1    0  -0.302  -2.7877   3.3664  -0.4628
 MY8  C10   C  CH1   0   0.034  -1.4475   3.9071  -0.0686
 MY8  O2    O  OH1   0  -0.669  -1.2110   3.8467   1.3182
 MY8  C11   C  CH1   0  -0.255  -0.3278   3.1161  -0.7813
 MY8  C12   C  CH3   0  -0.684  -0.2768   3.4992  -2.2574
 MY8  C13   C  CH2   0  -0.416  -0.4650   1.6057  -0.5393
 MY8  C14   C  CH1   0  -0.229   0.6771   0.7597  -1.1247
 MY8  C15   C  CH3   0  -0.684   0.3515   0.2303  -2.5207
 MY8  C16   C  CH1   0   0.078   1.1190  -0.3764  -0.1850
 MY8  O3    O  O2    0  -0.522   2.3850  -0.8469  -0.6439
 MY8  C17   C  CH1   0   0.304   3.4705  -0.6100   0.1743
 MY8  O4    O  O2    0  -0.491   3.7193   0.7677   0.2022
 MY8  C18   C  CH1   0   0.040   4.7868   1.1090   1.0724
 MY8  C19   C  CH3   0  -0.676   4.8828   2.6187   1.1218
 MY8  C20   C  CH2   0  -0.459   6.0688   0.4502   0.5839
 MY8  C21   C  CH1   0  -0.117   5.9004  -1.0696   0.4531
 MY8  N1    N  NT    0  -0.408   7.0755  -1.7875  -0.0162
 MY8  C22   C  CH3   0  -0.537   7.5965  -1.3496  -1.2928
 MY8  C23   C  CH3   0  -0.523   8.1201  -1.8558   0.9812
 MY8  C24   C  CH1   0   0.004   4.6691  -1.3719  -0.3998
 MY8  O5    O  OH1   0  -0.664   4.4404  -2.7579  -0.3895
 MY8  C25   C  CH1   0  -0.339   0.1771  -1.5936  -0.1094
 MY8  C26   C  CH3   0  -0.661   0.7673  -2.6855   0.7942
 MY8  C27   C  C1    0  -0.111  -1.1655  -1.2589   0.4571
 MY8  C28   C  C1    0  -0.412  -2.3384  -1.4850  -0.1350
 MY8  C29   C  C     0   0.606  -3.6030  -1.2710   0.5953
 MY8  O6    O  O     0  -0.460  -3.6794  -1.0720   1.7855
 MY8  HA    H  HCH1  0   0.231  -5.9761  -1.5105   1.3743
 MY8  H21C  H  HCH2  0   0.238  -7.8564  -2.1938  -0.1231
 MY8  H22C  H  HCH2  0   0.230  -6.8006  -2.0703  -1.5106
 MY8  H4    H  HCH1  0   0.240  -6.6781   0.3594  -0.9275
 MY8  H31C  H  HCH3  0   0.222  -6.3957  -3.9709   0.8723
 MY8  H32C  H  HCH3  0   0.234  -7.0162  -4.4329  -0.7079
 MY8  H33C  H  HCH3  0   0.226  -5.3483  -3.9041  -0.5443
 MY8  H51C  H  HCH3  0   0.225  -7.7196   0.1270   1.9482
 MY8  H52C  H  HCH3  0   0.242  -8.1788   1.3887   0.8065
 MY8  H53C  H  HCH3  0   0.238  -8.6264  -0.2789   0.4902
 MY8  H6    H  H     0   0.241  -5.2858   1.1224   1.7092
 MY8  H7    H  H     0   0.233  -4.9607   1.9747  -1.2081
 MY8  H8    H  H     0   0.233  -3.3686   2.5702   1.3919
 MY8  H9    H  H     0   0.248  -3.0410   3.4639  -1.5155
 MY8  H10   H  HCH1  0   0.215  -1.3721   4.9496  -0.4176
 MY8  H2    H  HOH1  0   0.451  -1.9074   4.3376   1.7663
 MY8  H11   H  HCH1  0   0.229   0.6147   3.4480  -0.3279
 MY8  H121  H  HCH3  0   0.233  -0.2650   4.5842  -2.3776
 MY8  H122  H  HCH3  0   0.239   0.6242   3.1180  -2.7378
 MY8  H123  H  HCH3  0   0.221  -1.1331   3.1111  -2.8127
 MY8  H131  H  HCH2  0   0.223  -0.5247   1.4529   0.5422
 MY8  H132  H  HCH2  0   0.234  -1.4215   1.2579  -0.9349
 MY8  H14   H  HCH1  0   0.234   1.5569   1.4080  -1.2010
 MY8  H151  H  HCH3  0   0.240   0.1942   1.0425  -3.2283
 MY8  H152  H  HCH3  0   0.228   1.1587  -0.3882  -2.9160
 MY8  H153  H  HCH3  0   0.218  -0.5613  -0.3688  -2.5167
 MY8  H16   H  HCH1  0   0.226   1.2238   0.0346   0.8298
 MY8  H25   H  HCH1  0   0.254   0.0518  -2.0085  -1.1138
 MY8  H17   H  HCH1  0   0.177   3.2775  -0.9678   1.2052
 MY8  H24   H  HCH1  0   0.211   4.8267  -1.0026  -1.4250
 MY8  H18   H  HCH1  0   0.207   4.5599   0.7348   2.0837
 MY8  H191  H  HCH3  0   0.238   3.9485   3.0627   1.4668
 MY8  H192  H  HCH3  0   0.231   5.6710   2.9192   1.8120
 MY8  H193  H  HCH3  0   0.226   5.1184   3.0324   0.1397
 MY8  H201  H  HCH2  0   0.228   6.3423   0.8904  -0.3802
 MY8  H202  H  HCH2  0   0.243   6.8790   0.6778   1.2810
 MY8  H21   H  HCH1  0   0.234   5.6881  -1.4643   1.4566
 MY8  H221  H  HCH3  0   0.197   8.0562  -0.3507  -1.2743
 MY8  H222  H  HCH3  0   0.235   8.3645  -2.0497  -1.6267
 MY8  H223  H  HCH3  0   0.237   6.8164  -1.3414  -2.0535
 MY8  H231  H  HCH3  0   0.232   7.7268  -2.2695   1.9112
 MY8  H232  H  HCH3  0   0.232   8.9159  -2.5178   0.6352
 MY8  H233  H  HCH3  0   0.193   8.5844  -0.8862   1.2164
 MY8  H5    H  HOH1  0   0.453   3.7236  -2.9474  -1.0029
 MY8  H261  H  HCH3  0   0.224   0.9247  -2.3131   1.8088
 MY8  H262  H  HCH3  0   0.242   0.0914  -3.5384   0.8555
 MY8  H263  H  HCH3  0   0.239   1.7222  -3.0464   0.4174
 MY8  H27   H  H     0   0.266  -1.1642  -0.8740   1.4744
 MY8  H28   H  H     0   0.265  -2.3947  -1.8474  -1.1554

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
 MY8  O1   C1    single  1.439  0.020  1.439
 MY8  O1   C29   single  1.330  0.020  1.330
 MY8  C1   C2    single  1.521  0.020  1.521
 MY8  C1   C4    single  1.544  0.020  1.544
 MY8  C2   C3    single  1.523  0.020  1.523
 MY8  C4   C5    single  1.530  0.020  1.530
 MY8  C4   C6    single  1.495  0.020  1.495
 MY8  C6   C7    double  1.335  0.020  1.335
 MY8  C7   C8    single  1.450  0.020  1.450
 MY8  C8   C9    double  1.335  0.020  1.335
 MY8  C9   C10   single  1.498  0.020  1.498
 MY8  C10  O2    single  1.408  0.020  1.408
 MY8  C10  C11   single  1.545  0.020  1.545
 MY8  C11  C12   single  1.526  0.020  1.526
 MY8  C11  C13   single  1.536  0.020  1.536
 MY8  C13  C14   single  1.537  0.020  1.537
 MY8  C14  C15   single  1.528  0.020  1.528
 MY8  C14  C16   single  1.539  0.020  1.539
 MY8  C16  O3    single  1.426  0.020  1.426
 MY8  C16  C25   single  1.541  0.020  1.541
 MY8  O3   C17   single  1.380  0.020  1.380
 MY8  C17  O4    single  1.400  0.020  1.400
 MY8  C17  C24   single  1.532  0.020  1.532
 MY8  O4   C18   single  1.419  0.020  1.419
 MY8  C18  C19   single  1.514  0.020  1.514
 MY8  C18  C20   single  1.522  0.020  1.522
 MY8  C20  C21   single  1.535  0.020  1.535
 MY8  C21  N1    single  1.455  0.020  1.455
 MY8  C21  C24   single  1.528  0.020  1.528
 MY8  N1   C22   single  1.447  0.020  1.447
 MY8  N1   C23   single  1.446  0.020  1.446
 MY8  C24  O5    single  1.405  0.020  1.405
 MY8  C25  C26   single  1.535  0.020  1.535
 MY8  C25  C27   single  1.495  0.020  1.495
 MY8  C27  C28   double  1.333  0.020  1.333
 MY8  C28  C29   single  1.476  0.020  1.476
 MY8  C29  O6    double  1.209  0.020  1.209
 MY8  C1   HA    single  0.970  0.020  1.090
 MY8  C2   H21C  single  0.970  0.020  1.090
 MY8  C2   H22C  single  0.970  0.020  1.090
 MY8  C4   H4    single  0.970  0.020  1.090
 MY8  C3   H31C  single  0.970  0.020  1.090
 MY8  C3   H32C  single  0.970  0.020  1.090
 MY8  C3   H33C  single  0.970  0.020  1.090
 MY8  C5   H51C  single  0.970  0.020  1.090
 MY8  C5   H52C  single  0.970  0.020  1.090
 MY8  C5   H53C  single  0.970  0.020  1.090
 MY8  C6   H6    single  0.930  0.020  1.080
 MY8  C7   H7    single  0.930  0.020  1.080
 MY8  C8   H8    single  0.930  0.020  1.080
 MY8  C9   H9    single  0.930  0.020  1.080
 MY8  C10  H10   single  0.970  0.020  1.090
 MY8  O2   H2    single  0.850  0.020  0.980
 MY8  C11  H11   single  0.970  0.020  1.090
 MY8  C12  H121  single  0.970  0.020  1.090
 MY8  C12  H122  single  0.970  0.020  1.090
 MY8  C12  H123  single  0.970  0.020  1.090
 MY8  C13  H131  single  0.970  0.020  1.090
 MY8  C13  H132  single  0.970  0.020  1.090
 MY8  C14  H14   single  0.970  0.020  1.090
 MY8  C15  H151  single  0.970  0.020  1.090
 MY8  C15  H152  single  0.970  0.020  1.090
 MY8  C15  H153  single  0.970  0.020  1.090
 MY8  C16  H16   single  0.970  0.020  1.090
 MY8  C25  H25   single  0.970  0.020  1.090
 MY8  C17  H17   single  0.970  0.020  1.090
 MY8  C24  H24   single  0.970  0.020  1.090
 MY8  C18  H18   single  0.970  0.020  1.090
 MY8  C19  H191  single  0.970  0.020  1.090
 MY8  C19  H192  single  0.970  0.020  1.090
 MY8  C19  H193  single  0.970  0.020  1.090
 MY8  C20  H201  single  0.970  0.020  1.090
 MY8  C20  H202  single  0.970  0.020  1.090
 MY8  C21  H21   single  0.970  0.020  1.090
 MY8  C22  H221  single  0.970  0.020  1.090
 MY8  C22  H222  single  0.970  0.020  1.090
 MY8  C22  H223  single  0.970  0.020  1.090
 MY8  C23  H231  single  0.970  0.020  1.090
 MY8  C23  H232  single  0.970  0.020  1.090
 MY8  C23  H233  single  0.970  0.020  1.090
 MY8  O5   H5    single  0.850  0.020  0.980
 MY8  C26  H261  single  0.970  0.020  1.090
 MY8  C26  H262  single  0.970  0.020  1.090
 MY8  C26  H263  single  0.970  0.020  1.090
 MY8  C27  H27   single  0.930  0.020  1.080
 MY8  C28  H28   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
 MY8  C29   O1   C1    120.34  3.000
 MY8  HA    C1   C4    108.67  3.000
 MY8  HA    C1   C2    109.38  3.000
 MY8  C4    C1   C2    113.35  3.000
 MY8  HA    C1   O1    109.20  3.000
 MY8  C4    C1   O1    109.94  3.000
 MY8  C2    C1   O1    106.23  3.000
 MY8  H22C  C2   H21C  106.22  3.000
 MY8  H22C  C2   C3    110.45  3.000
 MY8  H21C  C2   C3    108.91  3.000
 MY8  H22C  C2   C1    109.43  3.000
 MY8  H21C  C2   C1    108.20  3.000
 MY8  C3    C2   C1    113.37  3.000
 MY8  H33C  C3   H32C  107.46  3.000
 MY8  H33C  C3   H31C  107.84  3.000
 MY8  H32C  C3   H31C  107.51  3.000
 MY8  H33C  C3   C2    112.10  3.000
 MY8  H32C  C3   C2    110.66  3.000
 MY8  H31C  C3   C2    111.07  3.000
 MY8  H4    C4   C6    108.83  3.000
 MY8  H4    C4   C5    109.02  3.000
 MY8  C6    C4   C5    110.64  3.000
 MY8  H4    C4   C1    108.08  3.000
 MY8  C6    C4   C1    109.71  3.000
 MY8  C5    C4   C1    110.50  3.000
 MY8  H53C  C5   H52C  107.32  3.000
 MY8  H53C  C5   H51C  107.96  3.000
 MY8  H52C  C5   H51C  107.76  3.000
 MY8  H53C  C5   C4    112.44  3.000
 MY8  H52C  C5   C4    110.26  3.000
 MY8  H51C  C5   C4    110.91  3.000
 MY8  H6    C6   C7    119.03  3.000
 MY8  H6    C6   C4    116.29  3.000
 MY8  C7    C6   C4    124.47  3.000
 MY8  H7    C7   C8    117.18  3.000
 MY8  H7    C7   C6    119.36  3.000
 MY8  C8    C7   C6    123.14  3.000
 MY8  H8    C8   C9    120.03  3.000
 MY8  H8    C8   C7    116.18  3.000
 MY8  C9    C8   C7    123.40  3.000
 MY8  H9    C9   C10   115.53  3.000
 MY8  H9    C9   C8    118.96  3.000
 MY8  C10   C9   C8    125.23  3.000
 MY8  H10   C10  C11   106.78  3.000
 MY8  H10   C10  O2    109.94  3.000
 MY8  C11   C10  O2    108.10  3.000
 MY8  H10   C10  C9    108.62  3.000
 MY8  C11   C10  C9    110.01  3.000
 MY8  O2    C10  C9    113.20  3.000
 MY8  H2    O2   C10   108.36  3.000
 MY8  H11   C11  C13   108.01  3.000
 MY8  H11   C11  C12   107.16  3.000
 MY8  C13   C11  C12   113.73  3.000
 MY8  H11   C11  C10   106.08  3.000
 MY8  C13   C11  C10   111.47  3.000
 MY8  C12   C11  C10   109.99  3.000
 MY8  H123  C12  H122  107.45  3.000
 MY8  H123  C12  H121  107.81  3.000
 MY8  H122  C12  H121  106.87  3.000
 MY8  H123  C12  C11   112.11  3.000
 MY8  H122  C12  C11   111.48  3.000
 MY8  H121  C12  C11   110.88  3.000
 MY8  H132  C13  H131  105.42  3.000
 MY8  H132  C13  C14   109.73  3.000
 MY8  H131  C13  C14   109.89  3.000
 MY8  H132  C13  C11   109.54  3.000
 MY8  H131  C13  C11   107.34  3.000
 MY8  C14   C13  C11   114.52  3.000
 MY8  H14   C14  C16   104.40  3.000
 MY8  H14   C14  C15   108.21  3.000
 MY8  C16   C14  C15   111.30  3.000
 MY8  H14   C14  C13   107.30  3.000
 MY8  C16   C14  C13   112.77  3.000
 MY8  C15   C14  C13   112.35  3.000
 MY8  H153  C15  H152  107.99  3.000
 MY8  H153  C15  H151  106.92  3.000
 MY8  H152  C15  H151  107.12  3.000
 MY8  H153  C15  C14   111.40  3.000
 MY8  H152  C15  C14   111.70  3.000
 MY8  H151  C15  C14   111.48  3.000
 MY8  H16   C16  C25   107.95  3.000
 MY8  H16   C16  O3    109.60  3.000
 MY8  C25   C16  O3    107.33  3.000
 MY8  H16   C16  C14   108.35  3.000
 MY8  C25   C16  C14   115.94  3.000
 MY8  O3    C16  C14   107.57  3.000
 MY8  C17   O3   C16   116.80  3.000
 MY8  H17   C17  C24   108.93  3.000
 MY8  H17   C17  O4    109.27  3.000
 MY8  C24   C17  O4    110.97  3.000
 MY8  H17   C17  O3    111.05  3.000
 MY8  C24   C17  O3    107.94  3.000
 MY8  O4    C17  O3    108.69  3.000
 MY8  C18   O4   C17   112.49  3.000
 MY8  H18   C18  C20   108.72  3.000
 MY8  H18   C18  C19   108.77  3.000
 MY8  C20   C18  C19   112.88  3.000
 MY8  H18   C18  O4    109.04  3.000
 MY8  C20   C18  O4    109.44  3.000
 MY8  C19   C18  O4    107.92  3.000
 MY8  H193  C19  H192  108.01  3.000
 MY8  H193  C19  H191  108.38  3.000
 MY8  H192  C19  H191  107.88  3.000
 MY8  H193  C19  C18   111.25  3.000
 MY8  H192  C19  C18   109.97  3.000
 MY8  H191  C19  C18   111.23  3.000
 MY8  H202  C20  H201  107.03  3.000
 MY8  H202  C20  C21   110.00  3.000
 MY8  H201  C20  C21   110.53  3.000
 MY8  H202  C20  C18   109.25  3.000
 MY8  H201  C20  C18   108.61  3.000
 MY8  C21   C20  C18   111.32  3.000
 MY8  H21   C21  C24   106.44  3.000
 MY8  H21   C21  N1    105.87  3.000
 MY8  C24   C21  N1    111.91  3.000
 MY8  H21   C21  C20   107.40  3.000
 MY8  C24   C21  C20   109.39  3.000
 MY8  N1    C21  C20   115.31  3.000
 MY8  C23   N1   C22   111.28  3.000
 MY8  C23   N1   C21   112.60  3.000
 MY8  C22   N1   C21   115.23  3.000
 MY8  H223  C22  H222  107.16  3.000
 MY8  H223  C22  H221  107.70  3.000
 MY8  H222  C22  H221  107.07  3.000
 MY8  H223  C22  N1    111.13  3.000
 MY8  H222  C22  N1    109.23  3.000
 MY8  H221  C22  N1    114.24  3.000
 MY8  H233  C23  H232  107.13  3.000
 MY8  H233  C23  H231  107.69  3.000
 MY8  H232  C23  H231  107.63  3.000
 MY8  H233  C23  N1    114.25  3.000
 MY8  H232  C23  N1    109.68  3.000
 MY8  H231  C23  N1    110.21  3.000
 MY8  H24   C24  O5    111.17  3.000
 MY8  H24   C24  C21   109.76  3.000
 MY8  O5    C24  C21   108.80  3.000
 MY8  H24   C24  C17   107.11  3.000
 MY8  O5    C24  C17   111.14  3.000
 MY8  C21   C24  C17   108.84  3.000
 MY8  H5    O5   C24   108.11  3.000
 MY8  H25   C25  C27   109.26  3.000
 MY8  H25   C25  C26   108.35  3.000
 MY8  C27   C25  C26   106.34  3.000
 MY8  H25   C25  C16   108.94  3.000
 MY8  C27   C25  C16   113.00  3.000
 MY8  C26   C25  C16   110.83  3.000
 MY8  H263  C26  H262  107.70  3.000
 MY8  H263  C26  H261  107.96  3.000
 MY8  H262  C26  H261  107.70  3.000
 MY8  H263  C26  C25   111.68  3.000
 MY8  H262  C26  C25   110.56  3.000
 MY8  H261  C26  C25   111.08  3.000
 MY8  H27   C27  C28   118.45  3.000
 MY8  H27   C27  C25   115.63  3.000
 MY8  C28   C27  C25   125.71  3.000
 MY8  H28   C28  C29   118.00  3.000
 MY8  H28   C28  C27   121.36  3.000
 MY8  C29   C28  C27   120.63  3.000
 MY8  O6    C29  C28   124.40  3.000
 MY8  O6    C29  O1    124.24  3.000
 MY8  C28   C29  O1    111.33  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
 MY8  Var_01  C8    C7   C6   C4   -167.97   0.0  0
 MY8  Var_02  C10   C9   C8   C7   -166.76   0.0  0
 MY8  Var_03  C29   C28  C27  C25   172.04   0.0  0
 MY8  Var_04  C27   C28  C29  O1    171.00  30.0  1
 MY8  Var_05  C28   C29  O1   C1    176.42  30.0  1
 MY8  Var_06  C9    C8   C7   C6    172.06  30.0  1
 MY8  Var_07  H9    C9   C8   C7      6.82   0.0  0
 MY8  Var_08  H6    C6   C7   C8      6.53   0.0  0
 MY8  Var_09  H27   C27  C28  C29    -2.54   0.0  0
 MY8  Var_10  H31C  C3   C2   C1     57.90  30.0  3
 MY8  Var_11  H221  C22  N1   C21    69.34  30.0  3
 MY8  Var_12  H231  C23  N1   C21    53.79  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
 MY8  chir_01  C1   O1   C2   C4   positiv
 MY8  chir_02  C4   C6   C5   C1   positiv
 MY8  chir_03  C10  O2   C9   C11  positiv
 MY8  chir_04  C11  C10  C12  C13  positiv
 MY8  chir_05  C14  C16  C15  C13  negativ
 MY8  chir_06  C16  O3   C14  C25  negativ
 MY8  chir_07  C17  O3   O4   C24  positiv
 MY8  chir_08  C18  O4   C19  C20  positiv
 MY8  chir_09  C21  N1   C24  C20  positiv
 MY8  chir_10  C24  O5   C17  C21  negativ
 MY8  chir_11  C25  C16  C26  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
 MY8  plan-1  C4   0.020
 MY8  plan-1  C6   0.020
 MY8  plan-1  C7   0.020
 MY8  plan-1  C8   0.020
 MY8  plan-1  H6   0.020
 MY8  plan-1  H7   0.020
 MY8  plan-2  C7   0.020
 MY8  plan-2  C8   0.020
 MY8  plan-2  C9   0.020
 MY8  plan-2  C10  0.020
 MY8  plan-2  H8   0.020
 MY8  plan-2  H9   0.020
 MY8  plan-3  C25  0.020
 MY8  plan-3  C27  0.020
 MY8  plan-3  C28  0.020
 MY8  plan-3  C29  0.020
 MY8  plan-3  H27  0.020
 MY8  plan-3  H28  0.020
 MY8  plan-4  O1   0.020
 MY8  plan-4  C28  0.020
 MY8  plan-4  C29  0.020
 MY8  plan-4  O6   0.020

