# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun  6 19:34:23 2020
#   Inital geometry file: a 209 line input string
#   Ligand name: (1R,3R,7E,17beta)-17-{(1S,2E,5R)-5-hydroxy-1-methyl-6-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hex-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](/C=C/C[C@@H](O)CC12CC3CC(CC(C3)C1)C2)[C@H]4CC[C@H]5\C(CCC[C@]45C)=C\C=C6/C[C@@H](O)C(=C)[C@H](O)C6
#
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
 MI4  MI4  (1R,3R,7E,17beta)-17-{(1S,2E,5R)-5-hydroxy-1-methyl-6-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hex-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol  ligand  93  39  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MI4
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
 MI4  C16   C  CH2   0  -0.442  -1.7746   4.3847  -0.1029
 MI4  C21   C  CH3   0  -0.652   0.8087   5.9666  -0.2607
 MI4  C34   C  CH2   0  -0.407   6.0049  -1.5509  -1.5293
 MI4  C15   C  CH2   0  -0.455  -2.7967   3.2494   0.1154
 MI4  C13   C  CT    0  -0.051  -0.5799   2.3206   0.3954
 MI4  C28   C  C2    0  -0.604  -9.0176  -2.6705  -0.9832
 MI4  C37   C  CH2   0  -0.415   4.3527  -1.7274   0.3326
 MI4  C14   C  CH1   0  -0.246  -2.0258   2.2293   0.9407
 MI4  C33   C  CH1   0  -0.245   6.1989  -3.0696  -1.5061
 MI4  C35   C  CH1   0  -0.242   4.5424  -3.2465   0.3594
 MI4  C30   C  CH2   0  -0.402   6.7741  -1.4304   0.8308
 MI4  C8    C  C     0   0.159  -2.5017   0.8165   1.0680
 MI4  C12   C  CH2   0  -0.424   0.3344   1.5518   1.3501
 MI4  C18   C  CH3   0  -0.679  -0.4815   1.7482  -1.0209
 MI4  C31   C  CH1   0  -0.245   6.9689  -2.9465   0.8625
 MI4  C11   C  CH2   0  -0.433  -0.1364   0.1121   1.5548
 MI4  C7    C  C1    0  -0.369  -3.5895   0.3507   0.4333
 MI4  C32   C  CH2   0  -0.416   7.3257  -3.4387  -0.5411
 MI4  C22   C  C1    0  -0.170   2.0871   3.8642   0.0101
 MI4  C24   C  CH2   0  -0.512   4.2456   2.6569  -0.3767
 MI4  C25   C  CH1   0   0.033   4.2602   1.1483  -0.6677
 MI4  C20   C  CH1   0  -0.310   0.7698   4.4423  -0.4109
 MI4  C26   C  CH2   0  -0.437   5.5084   0.5005  -0.0770
 MI4  C17   C  CH1   0  -0.174  -0.4023   3.8551   0.3857
 MI4  C29   C  CT    0  -0.071   5.6399  -1.0290  -0.1297
 MI4  C3    C  CH1   0   0.048  -7.5375  -0.6946  -0.5537
 MI4  C9    C  CH2   0  -0.505  -1.6076   0.0171   1.9774
 MI4  C6    C  C1    0  -0.329  -4.1264  -0.9954   0.5199
 MI4  C38   C  CH2   0  -0.418   4.8995  -3.7354  -1.0460
 MI4  C5    C  C     0   0.119  -5.2083  -1.4713  -0.1156
 MI4  C10   C  CH2   0  -0.513  -5.6702  -2.8833   0.0935
 MI4  C1    C  CH1   0  -0.002  -7.1162  -2.9201   0.5870
 MI4  C4    C  CH2   0  -0.528  -6.0850  -0.6851  -1.0465
 MI4  C2    C  C     0   0.068  -7.9841  -2.1215  -0.3546
 MI4  O3    O  OH1   0  -0.662   4.0939   0.9040  -2.0513
 MI4  O1    O  OH1   0  -0.662  -7.1337  -2.3788   1.8933
 MI4  O2    O  OH1   0  -0.665  -8.3140   0.0190  -1.4818
 MI4  H16   H  HCH2  0   0.222  -1.7215   4.6627  -1.1587
 MI4  H16A  H  HCH2  0   0.233  -2.0605   5.2888   0.4359
 MI4  H21   H  HCH3  0   0.233  -0.1276   6.4292  -0.5762
 MI4  H21A  H  HCH3  0   0.215   0.9848   6.2528   0.7792
 MI4  H21B  H  HCH3  0   0.229   1.6108   6.3949  -0.8630
 MI4  H34   H  HCH2  0   0.210   6.9207  -1.0573  -1.8749
 MI4  H34A  H  HCH2  0   0.226   5.2186  -1.2987  -2.2436
 MI4  H15   H  HCH2  0   0.235  -3.7036   3.5872   0.6191
 MI4  H15A  H  HCH2  0   0.222  -3.1060   2.8257  -0.8425
 MI4  H28   H  H     0   0.238  -9.6316  -2.1263  -1.6889
 MI4  H28A  H  H     0   0.240  -9.2842  -3.7067  -0.8138
 MI4  H37   H  HCH2  0   0.222   3.5249  -1.4809  -0.3403
 MI4  H37A  H  HCH2  0   0.215   4.0689  -1.3645   1.3283
 MI4  H14   H  HCH1  0   0.228  -1.9667   2.6246   1.9676
 MI4  H33   H  HCH1  0   0.217   6.4501  -3.4144  -2.5142
 MI4  H35   H  HCH1  0   0.218   3.6110  -3.7199   0.6858
 MI4  H30   H  HCH2  0   0.216   6.5470  -1.0630   1.8387
 MI4  H30A  H  HCH2  0   0.217   7.7049  -0.9387   0.5233
 MI4  H12   H  HCH2  0   0.245   1.3628   1.5488   0.9855
 MI4  H12A  H  HCH2  0   0.208   0.3493   2.0703   2.3162
 MI4  H18   H  HCH3  0   0.229  -1.0728   2.3164  -1.7414
 MI4  H18A  H  HCH3  0   0.236   0.5529   1.7619  -1.3691
 MI4  H18B  H  HCH3  0   0.233  -0.8284   0.7151  -1.0691
 MI4  H31   H  HCH1  0   0.218   7.7782  -3.1930   1.5571
 MI4  H11   H  HCH2  0   0.220   0.0092  -0.4609   0.6352
 MI4  H11A  H  HCH2  0   0.232   0.4852  -0.3709   2.3126
 MI4  H7    H  H     0   0.229  -4.1303   1.0488  -0.1962
 MI4  H32   H  HCH2  0   0.218   7.4802  -4.5228  -0.5359
 MI4  H32A  H  HCH2  0   0.217   8.2675  -2.9869  -0.8696
 MI4  H22   H  H     0   0.224   2.3208   3.9318   1.0726
 MI4  H24   H  HCH2  0   0.226   5.1027   3.1175  -0.8840
 MI4  H24A  H  HCH2  0   0.233   4.3948   2.8159   0.6948
 MI4  H25   H  HCH1  0   0.225   3.3758   0.7137  -0.1903
 MI4  H20   H  HCH1  0   0.223   0.6162   4.2109  -1.4714
 MI4  H26   H  HCH2  0   0.218   6.3979   0.9516  -0.5381
 MI4  H26A  H  HCH2  0   0.221   5.5410   0.7986   0.9774
 MI4  H17   H  HCH1  0   0.210  -0.2709   4.1604   1.4339
 MI4  H3    H  HCH1  0   0.221  -7.5517  -0.1923   0.4241
 MI4  H9    H  HCH2  0   0.229  -1.7052   0.4182   2.9938
 MI4  H9A   H  HCH2  0   0.244  -1.9039  -1.0303   2.0345
 MI4  H6    H  H     0   0.230  -3.6073  -1.6906   1.1723
 MI4  H38   H  HCH2  0   0.218   4.0881  -3.5005  -1.7431
 MI4  H38A  H  HCH2  0   0.218   5.0131  -4.8247  -1.0504
 MI4  H10   H  HCH2  0   0.247  -5.6350  -3.4374  -0.8511
 MI4  H10A  H  HCH2  0   0.252  -5.0239  -3.4121   0.7978
 MI4  H1    H  HCH1  0   0.225  -7.4610  -3.9626   0.5907
 MI4  H4    H  HCH2  0   0.243  -6.0598  -1.1440  -2.0426
 MI4  H4A   H  HCH2  0   0.256  -5.7521   0.3468  -1.1596
 MI4  HO3   H  HOH1  0   0.439   4.9082   1.1592  -2.4982
 MI4  HO1   H  HOH1  0   0.450  -8.0388  -2.4198   2.2183
 MI4  HO2   H  HOH1  0   0.454  -9.1874   0.1618  -1.1030
 MI4  C23   C  C1    0  -0.210   2.9649   3.2947  -0.8103
 MI4  C36   C  CH2   0  -0.416   5.6705  -3.6097   1.3263
 MI4  H23   H  H     0   0.221   2.7223   3.2300  -1.8682
 MI4  H36   H  HCH2  0   0.218   5.4203  -3.2771   2.3393
 MI4  H36A  H  HCH2  0   0.218   5.7937  -4.6968   1.3726

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
 MI4  C16  C15   single  1.543  0.020  1.543
 MI4  C16  C17   single  1.550  0.020  1.550
 MI4  C21  C20   single  1.532  0.020  1.532
 MI4  C34  C33   single  1.531  0.020  1.531
 MI4  C34  C29   single  1.538  0.020  1.538
 MI4  C15  C14   single  1.522  0.020  1.522
 MI4  C13  C14   single  1.548  0.020  1.548
 MI4  C13  C12   single  1.529  0.020  1.529
 MI4  C13  C18   single  1.531  0.020  1.531
 MI4  C13  C17   single  1.545  0.020  1.545
 MI4  C28  C2    double  1.328  0.020  1.328
 MI4  C37  C35   single  1.531  0.020  1.531
 MI4  C37  C29   single  1.536  0.020  1.536
 MI4  C14  C8    single  1.496  0.020  1.496
 MI4  C33  C32   single  1.529  0.020  1.529
 MI4  C33  C38   single  1.531  0.020  1.531
 MI4  C35  C36   single  1.529  0.020  1.529
 MI4  C35  C38   single  1.530  0.020  1.530
 MI4  C30  C31   single  1.529  0.020  1.529
 MI4  C30  C29   single  1.540  0.020  1.540
 MI4  C8   C7    double  1.343  0.020  1.343
 MI4  C8   C9    single  1.505  0.020  1.505
 MI4  C12  C11   single  1.529  0.020  1.529
 MI4  C31  C32   single  1.530  0.020  1.530
 MI4  C31  C36   single  1.530  0.020  1.530
 MI4  C11  C9    single  1.534  0.020  1.534
 MI4  C7   C6    single  1.452  0.020  1.452
 MI4  C23  C22   double  1.330  0.020  1.330
 MI4  C23  C24   single  1.495  0.020  1.495
 MI4  C22  C20   single  1.499  0.020  1.499
 MI4  C24  C25   single  1.536  0.020  1.536
 MI4  C25  C26   single  1.525  0.020  1.525
 MI4  C25  O3    single  1.415  0.020  1.415
 MI4  C20  C17   single  1.534  0.020  1.534
 MI4  C26  C29   single  1.536  0.020  1.536
 MI4  C3   C4    single  1.534  0.020  1.534
 MI4  C3   C2    single  1.508  0.020  1.508
 MI4  C3   O2    single  1.405  0.020  1.405
 MI4  C6   C5    double  1.342  0.020  1.342
 MI4  C5   C10   single  1.500  0.020  1.500
 MI4  C5   C4    single  1.501  0.020  1.501
 MI4  C10  C1    single  1.528  0.020  1.528
 MI4  C1   C2    single  1.509  0.020  1.509
 MI4  C1   O1    single  1.414  0.020  1.414
 MI4  C16  H16   single  0.970  0.020  1.090
 MI4  C16  H16A  single  0.970  0.020  1.090
 MI4  C21  H21   single  0.970  0.020  1.090
 MI4  C21  H21A  single  0.970  0.020  1.090
 MI4  C21  H21B  single  0.970  0.020  1.090
 MI4  C34  H34   single  0.970  0.020  1.090
 MI4  C34  H34A  single  0.970  0.020  1.090
 MI4  C15  H15   single  0.970  0.020  1.090
 MI4  C15  H15A  single  0.970  0.020  1.090
 MI4  C28  H28   single  0.930  0.020  1.080
 MI4  C28  H28A  single  0.930  0.020  1.080
 MI4  C37  H37   single  0.970  0.020  1.090
 MI4  C37  H37A  single  0.970  0.020  1.090
 MI4  C14  H14   single  0.970  0.020  1.090
 MI4  C33  H33   single  0.970  0.020  1.090
 MI4  C35  H35   single  0.970  0.020  1.090
 MI4  C30  H30   single  0.970  0.020  1.090
 MI4  C30  H30A  single  0.970  0.020  1.090
 MI4  C12  H12   single  0.970  0.020  1.090
 MI4  C12  H12A  single  0.970  0.020  1.090
 MI4  C18  H18   single  0.970  0.020  1.090
 MI4  C18  H18A  single  0.970  0.020  1.090
 MI4  C18  H18B  single  0.970  0.020  1.090
 MI4  C31  H31   single  0.970  0.020  1.090
 MI4  C11  H11   single  0.970  0.020  1.090
 MI4  C11  H11A  single  0.970  0.020  1.090
 MI4  C7   H7    single  0.930  0.020  1.080
 MI4  C32  H32   single  0.970  0.020  1.090
 MI4  C32  H32A  single  0.970  0.020  1.090
 MI4  C23  H23   single  0.930  0.020  1.080
 MI4  C22  H22   single  0.930  0.020  1.080
 MI4  C24  H24   single  0.970  0.020  1.090
 MI4  C24  H24A  single  0.970  0.020  1.090
 MI4  C25  H25   single  0.970  0.020  1.090
 MI4  C20  H20   single  0.970  0.020  1.090
 MI4  C26  H26   single  0.970  0.020  1.090
 MI4  C26  H26A  single  0.970  0.020  1.090
 MI4  C17  H17   single  0.970  0.020  1.090
 MI4  C3   H3    single  0.970  0.020  1.090
 MI4  C9   H9    single  0.970  0.020  1.090
 MI4  C9   H9A   single  0.970  0.020  1.090
 MI4  C6   H6    single  0.930  0.020  1.080
 MI4  C36  H36   single  0.970  0.020  1.090
 MI4  C36  H36A  single  0.970  0.020  1.090
 MI4  C38  H38   single  0.970  0.020  1.090
 MI4  C38  H38A  single  0.970  0.020  1.090
 MI4  C10  H10   single  0.970  0.020  1.090
 MI4  C10  H10A  single  0.970  0.020  1.090
 MI4  C1   H1    single  0.970  0.020  1.090
 MI4  C4   H4    single  0.970  0.020  1.090
 MI4  C4   H4A   single  0.970  0.020  1.090
 MI4  O3   HO3   single  0.850  0.020  0.980
 MI4  O1   HO1   single  0.850  0.020  0.980
 MI4  O2   HO2   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
 MI4  H16A  C16  H16   106.21  3.000
 MI4  H16A  C16  C17   111.08  3.000
 MI4  H16   C16  C17   110.39  3.000
 MI4  H16A  C16  C15   111.49  3.000
 MI4  H16   C16  C15   110.85  3.000
 MI4  C17   C16  C15   106.88  3.000
 MI4  H21B  C21  H21A  107.70  3.000
 MI4  H21B  C21  H21   107.75  3.000
 MI4  H21A  C21  H21   107.60  3.000
 MI4  H21B  C21  C20   110.80  3.000
 MI4  H21A  C21  C20   110.98  3.000
 MI4  H21   C21  C20   111.83  3.000
 MI4  H34A  C34  H34   106.93  3.000
 MI4  H34A  C34  C29   110.25  3.000
 MI4  H34   C34  C29   109.42  3.000
 MI4  H34A  C34  C33   109.29  3.000
 MI4  H34   C34  C33   110.21  3.000
 MI4  C29   C34  C33   110.67  3.000
 MI4  H15A  C15  H15   106.84  3.000
 MI4  H15A  C15  C14   111.04  3.000
 MI4  H15   C15  C14   112.22  3.000
 MI4  H15A  C15  C16   110.42  3.000
 MI4  H15   C15  C16   112.84  3.000
 MI4  C14   C15  C16   103.55  3.000
 MI4  C17   C13  C18   111.00  3.000
 MI4  C17   C13  C12   115.76  3.000
 MI4  C18   C13  C12   110.56  3.000
 MI4  C17   C13  C14    99.68  3.000
 MI4  C18   C13  C14   111.34  3.000
 MI4  C12   C13  C14   107.99  3.000
 MI4  H28A  C28  H28   116.32  3.000
 MI4  H28A  C28  C2    120.85  3.000
 MI4  H28   C28  C2    122.83  3.000
 MI4  H37A  C37  H37   106.72  3.000
 MI4  H37A  C37  C29   109.86  3.000
 MI4  H37   C37  C29   110.26  3.000
 MI4  H37A  C37  C35   110.14  3.000
 MI4  H37   C37  C35   109.13  3.000
 MI4  C29   C37  C35   110.65  3.000
 MI4  H14   C14  C8    106.05  3.000
 MI4  H14   C14  C13   104.89  3.000
 MI4  C8    C14  C13   112.51  3.000
 MI4  H14   C14  C15   106.98  3.000
 MI4  C8    C14  C15   121.19  3.000
 MI4  C13   C14  C15   104.04  3.000
 MI4  H33   C33  C38   109.54  3.000
 MI4  H33   C33  C32   109.65  3.000
 MI4  C38   C33  C32   109.33  3.000
 MI4  H33   C33  C34   109.12  3.000
 MI4  C38   C33  C34   109.17  3.000
 MI4  C32   C33  C34   110.03  3.000
 MI4  H35   C35  C38   109.52  3.000
 MI4  H35   C35  C36   109.65  3.000
 MI4  C38   C35  C36   109.43  3.000
 MI4  H35   C35  C37   109.20  3.000
 MI4  C38   C35  C37   109.26  3.000
 MI4  C36   C35  C37   109.76  3.000
 MI4  H30A  C30  H30   106.45  3.000
 MI4  H30A  C30  C29   109.48  3.000
 MI4  H30   C30  C29   109.48  3.000
 MI4  H30A  C30  C31   110.02  3.000
 MI4  H30   C30  C31   109.85  3.000
 MI4  C29   C30  C31   111.43  3.000
 MI4  C9    C8   C7    125.63  3.000
 MI4  C9    C8   C14   111.34  3.000
 MI4  C7    C8   C14   123.03  3.000
 MI4  H12A  C12  H12   106.44  3.000
 MI4  H12A  C12  C11   109.36  3.000
 MI4  H12   C12  C11   109.42  3.000
 MI4  H12A  C12  C13   108.69  3.000
 MI4  H12   C12  C13   110.87  3.000
 MI4  C11   C12  C13   111.90  3.000
 MI4  H18B  C18  H18A  107.41  3.000
 MI4  H18B  C18  H18   106.96  3.000
 MI4  H18A  C18  H18   107.23  3.000
 MI4  H18B  C18  C13   112.00  3.000
 MI4  H18A  C18  C13   110.57  3.000
 MI4  H18   C18  C13   112.41  3.000
 MI4  H31   C31  C36   109.72  3.000
 MI4  H31   C31  C32   109.72  3.000
 MI4  C36   C31  C32   109.67  3.000
 MI4  H31   C31  C30   109.31  3.000
 MI4  C36   C31  C30   109.15  3.000
 MI4  C32   C31  C30   109.26  3.000
 MI4  H11A  C11  H11   106.01  3.000
 MI4  H11A  C11  C9    109.11  3.000
 MI4  H11   C11  C9    109.10  3.000
 MI4  H11A  C11  C12   109.51  3.000
 MI4  H11   C11  C12   109.87  3.000
 MI4  C9    C11  C12   113.00  3.000
 MI4  H7    C7   C6    116.56  3.000
 MI4  H7    C7   C8    117.07  3.000
 MI4  C6    C7   C8    126.37  3.000
 MI4  H32A  C32  H32   106.77  3.000
 MI4  H32A  C32  C31   110.07  3.000
 MI4  H32   C32  C31   110.31  3.000
 MI4  H32A  C32  C33   110.18  3.000
 MI4  H32   C32  C33   110.25  3.000
 MI4  C31   C32  C33   109.25  3.000
 MI4  H22   C22  C20   115.99  3.000
 MI4  H22   C22  C23   119.11  3.000
 MI4  C20   C22  C23   124.89  3.000
 MI4  H24A  C24  H24   106.58  3.000
 MI4  H24A  C24  C25   109.09  3.000
 MI4  H24   C24  C25   108.49  3.000
 MI4  H24A  C24  C23   109.82  3.000
 MI4  H24   C24  C23   110.85  3.000
 MI4  C25   C24  C23   111.85  3.000
 MI4  H25   C25  O3    105.24  3.000
 MI4  H25   C25  C26   108.87  3.000
 MI4  O3    C25  C26   113.68  3.000
 MI4  H25   C25  C24   107.42  3.000
 MI4  O3    C25  C24   110.71  3.000
 MI4  C26   C25  C24   110.58  3.000
 MI4  H20   C20  C17   108.33  3.000
 MI4  H20   C20  C22   108.27  3.000
 MI4  C17   C20  C22   112.21  3.000
 MI4  H20   C20  C21   107.96  3.000
 MI4  C17   C20  C21   110.44  3.000
 MI4  C22   C20  C21   109.50  3.000
 MI4  H26A  C26  H26   105.54  3.000
 MI4  H26A  C26  C29   107.53  3.000
 MI4  H26   C26  C29   108.97  3.000
 MI4  H26A  C26  C25   106.34  3.000
 MI4  H26   C26  C25   109.00  3.000
 MI4  C29   C26  C25   118.67  3.000
 MI4  H17   C17  C20   107.30  3.000
 MI4  H17   C17  C13   106.47  3.000
 MI4  C20   C17  C13   118.12  3.000
 MI4  H17   C17  C16   108.15  3.000
 MI4  C20   C17  C16   112.46  3.000
 MI4  C13   C17  C16   103.86  3.000
 MI4  C26   C29  C30   107.54  3.000
 MI4  C26   C29  C37   111.76  3.000
 MI4  C30   C29  C37   108.13  3.000
 MI4  C26   C29  C34   112.93  3.000
 MI4  C30   C29  C34   107.73  3.000
 MI4  C37   C29  C34   108.58  3.000
 MI4  H3    C3   O2    110.39  3.000
 MI4  H3    C3   C2    108.12  3.000
 MI4  O2    C3   C2    113.83  3.000
 MI4  H3    C3   C4    107.17  3.000
 MI4  O2    C3   C4    107.94  3.000
 MI4  C2    C3   C4    109.19  3.000
 MI4  H9A   C9   H9    106.18  3.000
 MI4  H9A   C9   C11   109.55  3.000
 MI4  H9    C9   C11   108.54  3.000
 MI4  H9A   C9   C8    112.37  3.000
 MI4  H9    C9   C8    108.22  3.000
 MI4  C11   C9   C8    111.75  3.000
 MI4  H6    C6   C5    116.30  3.000
 MI4  H6    C6   C7    116.92  3.000
 MI4  C5    C6   C7    126.78  3.000
 MI4  H38A  C38  H38   106.71  3.000
 MI4  H38A  C38  C35   110.23  3.000
 MI4  H38   C38  C35   110.07  3.000
 MI4  H38A  C38  C33   110.08  3.000
 MI4  H38   C38  C33   110.14  3.000
 MI4  C35   C38  C33   109.58  3.000
 MI4  C4    C5   C10   113.55  3.000
 MI4  C4    C5   C6    125.37  3.000
 MI4  C10   C5   C6    121.06  3.000
 MI4  H10A  C10  H10   106.98  3.000
 MI4  H10A  C10  C1    109.87  3.000
 MI4  H10   C10  C1    107.25  3.000
 MI4  H10A  C10  C5    111.30  3.000
 MI4  H10   C10  C5    110.23  3.000
 MI4  C1    C10  C5    111.04  3.000
 MI4  H1    C1   O1    110.87  3.000
 MI4  H1    C1   C2    108.90  3.000
 MI4  O1    C1   C2    111.51  3.000
 MI4  H1    C1   C10   108.73  3.000
 MI4  O1    C1   C10   107.51  3.000
 MI4  C2    C1   C10   109.27  3.000
 MI4  H4A   C4   H4    107.15  3.000
 MI4  H4A   C4   C5    112.44  3.000
 MI4  H4    C4   C5    109.30  3.000
 MI4  H4A   C4   C3    109.17  3.000
 MI4  H4    C4   C3    108.11  3.000
 MI4  C5    C4   C3    110.53  3.000
 MI4  C1    C2   C3    114.37  3.000
 MI4  C1    C2   C28   121.60  3.000
 MI4  C3    C2   C28   123.98  3.000
 MI4  HO3   O3   C25   107.98  3.000
 MI4  HO1   O1   C1    107.90  3.000
 MI4  HO2   O2   C3    108.47  3.000
 MI4  H23   C23  C24   116.61  3.000
 MI4  H23   C23  C22   118.59  3.000
 MI4  C24   C23  C22   124.70  3.000
 MI4  H36A  C36  H36   106.74  3.000
 MI4  H36A  C36  C31   110.34  3.000
 MI4  H36   C36  C31   110.04  3.000
 MI4  H36A  C36  C35   110.21  3.000
 MI4  H36   C36  C35   110.13  3.000
 MI4  C31   C36  C35   109.35  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
 MI4  Var_01  C9   C11  C12  C13   -52.82  30.0  1
 MI4  Var_02  C17  C16  C15  C14     9.85  30.0  1
 MI4  Var_03  C11  C9   C8   C14   -52.90  30.0  1
 MI4  Var_04  C12  C11  C9   C8     50.58  30.0  1
 MI4  Var_05  C10  C5   C4   C3     55.82  30.0  1
 MI4  Var_06  C4   C5   C10  C1    -55.61  30.0  1
 MI4  Var_07  C6   C7   C8   C14  -179.01  30.0  2
 MI4  Var_08  C5   C6   C7   C8   -179.64  30.0  2
 MI4  Var_09  H28  C28  C2   C3     -0.58  30.0  2
 MI4  Var_10  C20  C22  C23  C24  -176.69   0.0  2
 MI4  Var_11  C25  C24  C23  C22   115.78  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
 MI4  chir_01  C13  C12  C14  C17  negativ
 MI4  chir_02  C14  C15  C13  C8   positiv
 MI4  chir_03  C33  C34  C32  C38  negativ
 MI4  chir_04  C35  C37  C36  C38  positiv
 MI4  chir_05  C31  C30  C32  C36  positiv
 MI4  chir_06  C25  O3   C24  C26  positiv
 MI4  chir_07  C20  C21  C22  C17  negativ
 MI4  chir_08  C17  C16  C13  C20  negativ
 MI4  chir_09  C29  C37  C34  C26  negativ
 MI4  chir_10  C3   C4   C2   O2   positiv
 MI4  chir_11  C1   O1   C2   C10  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
 MI4  plan-1  C22  0.020
 MI4  plan-1  C24  0.020
 MI4  plan-1  C20  0.020
 MI4  plan-1  H22  0.020
 MI4  plan-1  C23  0.020
 MI4  plan-1  H23  0.020

