# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 21 18:30:33 2020
#   Inital geometry file: a 202 line input string
#   Ligand name: N-butyl-11-[(7alpha,9beta,13alpha,14beta,17alpha)-3,17-dihydroxyestra-1,3,5(10)-trien-7-yl]-N-methylundecanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]13
#
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
 AOE  AOE  N-butyl-11-[(7alpha,9beta,13alpha,14beta,17alpha)-3,17-dihydroxyestra-1,3,5(10)-trien-7-yl]-N-methylundecanamide  ligand  93  38  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AOE
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
 AOE  C1    C  CR16  0  -0.310   3.1801   1.2462  -6.2331
 AOE  C2    C  CR16  0  -0.388   4.5198   0.9539  -6.0351
 AOE  C3    C  CR6   0   0.347   4.8722  -0.2337  -5.4024
 AOE  O3    O  OH1   0  -0.638   6.1558  -0.5879  -5.1717
 AOE  C4    C  CR16  0  -0.393   3.8701  -1.0960  -4.9785
 AOE  C5    C  CR6   0   0.076   2.5248  -0.7994  -5.1806
 AOE  C6    C  CH2   0  -0.502   1.4976  -1.7965  -4.7038
 AOE  C7    C  CH1   0  -0.239   0.1082  -1.1913  -4.5331
 AOE  C8    C  CH1   0  -0.216  -0.2226  -0.4423  -5.8278
 AOE  C9    C  CH1   0  -0.281   0.7016   0.7691  -6.0119
 AOE  C10   C  CR6   0   0.106   2.1581   0.3895  -5.8259
 AOE  C11   C  CH2   0  -0.442   0.4140   1.4910  -7.3370
 AOE  C12   C  CH2   0  -0.406  -1.0610   1.8767  -7.4867
 AOE  C13   C  CT    0  -0.096  -1.9771   0.6724  -7.2925
 AOE  C14   C  CH1   0  -0.207  -1.6600   0.0291  -5.9352
 AOE  C15   C  CH2   0  -0.449  -2.7997  -0.9677  -5.7195
 AOE  C16   C  CH2   0  -0.487  -4.0114  -0.2921  -6.4034
 AOE  C17   C  CH1   0   0.103  -3.4570   0.9898  -7.0656
 AOE  C18   C  CH3   0  -0.671  -1.8256  -0.2999  -8.4672
 AOE  O17   O  OH1   0  -0.675  -4.1082   1.3704  -8.2527
 AOE  C19   C  CH2   0  -0.429   0.0037  -0.3325  -3.2699
 AOE  C20   C  CH2   0  -0.415  -0.0797  -1.1484  -1.9843
 AOE  C21   C  CH2   0  -0.410  -0.1589  -0.2733  -0.7395
 AOE  C22   C  CH2   0  -0.412  -0.2558  -1.0673   0.5568
 AOE  C23   C  CH2   0  -0.412  -0.3466  -0.1835   1.7947
 AOE  C24   C  CH2   0  -0.412  -0.4011  -0.9722   3.0970
 AOE  C25   C  CH2   0  -0.412  -0.5331  -0.0878   4.3306
 AOE  C26   C  CH2   0  -0.416  -0.5032  -0.8702   5.6376
 AOE  C27   C  CH2   0  -0.401  -0.7013   0.0140   6.8625
 AOE  C28   C  CH2   0  -0.606  -0.5895  -0.7770   8.1568
 AOE  C29   C  C     0   0.575  -0.8413   0.0607   9.3979
 AOE  O29   O  O     0  -0.509  -1.0415   1.2674   9.3148
 AOE  N29   N  NT    0  -0.453  -0.8531  -0.5718  10.5915
 AOE  C30   C  CH3   0  -0.534  -0.5419  -1.9698  10.7956
 AOE  C31   C  CH2   0  -0.293  -1.1019   0.1890  11.8043
 AOE  C32   C  CH2   0  -0.418   0.1649   0.7633  12.4273
 AOE  C33   C  CH2   0  -0.426  -0.1150   1.4614  13.7526
 AOE  C34   C  CH3   0  -0.660   1.1398   2.0533  14.3786
 AOE  HC1   H  HCR6  0   0.244   2.9330   2.1819  -6.7179
 AOE  HC2   H  HCR6  0   0.262   5.2812   1.6509  -6.3678
 AOE  HO3   H  HOH1  0   0.471   6.7514   0.0983  -5.4912
 AOE  HC4   H  HCR6  0   0.247   4.1441  -2.0182  -4.4769
 AOE  HC61  H  HCH2  0   0.243   1.8454  -2.2555  -3.7747
 AOE  HC62  H  HCH2  0   0.252   1.4404  -2.6126  -5.4327
 AOE  HC7   H  HCH1  0   0.231  -0.6087  -2.0150  -4.4358
 AOE  HC8   H  HCH1  0   0.217  -0.0285  -1.1508  -6.6453
 AOE  HC9   H  HCH1  0   0.232   0.4520   1.4840  -5.2133
 AOE  H111  H  HCH2  0   0.236   1.0147   2.4002  -7.4039
 AOE  H112  H  HCH2  0   0.219   0.7345   0.8614  -8.1727
 AOE  H121  H  HCH2  0   0.213  -1.3074   2.6377  -6.7368
 AOE  H122  H  HCH2  0   0.226  -1.2227   2.3379  -8.4649
 AOE  HC41  H  HCH1  0   0.216  -1.7952   0.8249  -5.1881
 AOE  H151  H  HCH2  0   0.232  -2.9732  -1.1643  -4.6603
 AOE  H152  H  HCH2  0   0.221  -2.5717  -1.9308  -6.1831
 AOE  H161  H  HCH2  0   0.232  -4.8085  -0.0626  -5.6940
 AOE  H162  H  HCH2  0   0.227  -4.4478  -0.9411  -7.1657
 AOE  HC71  H  HCH1  0   0.195  -3.5058   1.8100  -6.3328
 AOE  H181  H  HCH3  0   0.229  -0.8028  -0.6571  -8.5788
 AOE  H182  H  HCH3  0   0.230  -2.4636  -1.1797  -8.3748
 AOE  H183  H  HCH3  0   0.232  -2.0935   0.1929  -9.4025
 AOE  HO71  H  HOH1  0   0.447  -5.0103   1.6214  -8.0336
 AOE  H191  H  HCH2  0   0.224  -0.8832   0.3075  -3.3252
 AOE  H192  H  HCH2  0   0.215   0.8578   0.3506  -3.2041
 AOE  H201  H  HCH2  0   0.210   0.7856  -1.8150  -1.8992
 AOE  H202  H  HCH2  0   0.209  -0.9592  -1.8010  -2.0283
 AOE  H211  H  HCH2  0   0.206  -1.0238   0.3949  -0.8222
 AOE  H212  H  HCH2  0   0.207   0.7217   0.3779  -0.6994
 AOE  H221  H  HCH2  0   0.206   0.6151  -1.7269   0.6446
 AOE  H222  H  HCH2  0   0.206  -1.1304  -1.7264   0.5162
 AOE  H231  H  HCH2  0   0.206  -1.2328   0.4568   1.7181
 AOE  H232  H  HCH2  0   0.206   0.5139   0.4947   1.8198
 AOE  H241  H  HCH2  0   0.206   0.5022  -1.5868   3.1841
 AOE  H242  H  HCH2  0   0.207  -1.2416  -1.6745   3.0629
 AOE  H251  H  HCH2  0   0.207  -1.4659   0.4840   4.2683
 AOE  H252  H  HCH2  0   0.207   0.2750   0.6523   4.3360
 AOE  H261  H  HCH2  0   0.208   0.4520  -1.4018   5.7152
 AOE  H262  H  HCH2  0   0.209  -1.2785  -1.6444   5.6168
 AOE  H271  H  HCH2  0   0.218  -1.6792   0.4987   6.8038
 AOE  H272  H  HCH2  0   0.218   0.0400   0.8176   6.8553
 AOE  H281  H  HCH2  0   0.262   0.4067  -1.2270   8.2195
 AOE  H282  H  HCH2  0   0.259  -1.2897  -1.6185   8.1394
 AOE  H301  H  HCH3  0   0.265  -0.2210  -2.4536   9.8798
 AOE  H302  H  HCH3  0   0.242   0.2668  -2.0753  11.5214
 AOE  H303  H  HCH3  0   0.242  -1.4105  -2.5095  11.1784
 AOE  H311  H  HCH2  0   0.236  -1.5927  -0.4806  12.5158
 AOE  H312  H  HCH2  0   0.245  -1.8097   0.9902  11.5914
 AOE  H321  H  HCH2  0   0.225   0.6240   1.4681  11.7282
 AOE  H322  H  HCH2  0   0.216   0.8946  -0.0374  12.5874
 AOE  H331  H  HCH2  0   0.215  -0.5729   0.7498  14.4468
 AOE  H332  H  HCH2  0   0.215  -0.8559   2.2516  13.5974
 AOE  H341  H  HCH3  0   0.227   0.9213   2.5447  15.3273
 AOE  H342  H  HCH3  0   0.217   1.8867   1.2804  14.5703
 AOE  H343  H  HCH3  0   0.217   1.5951   2.7942  13.7191

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
 AOE  C1   C2    aromatic  1.386  0.020  1.386
 AOE  C1   C10   aromatic  1.394  0.020  1.394
 AOE  C1   HC1   single    0.930  0.020  1.080
 AOE  C2   C3    aromatic  1.391  0.020  1.391
 AOE  C2   HC2   single    0.930  0.020  1.080
 AOE  C3   O3    single    1.351  0.020  1.351
 AOE  C3   C4    aromatic  1.388  0.020  1.388
 AOE  O3   HO3   single    0.850  0.020  0.980
 AOE  C4   C5    aromatic  1.392  0.020  1.392
 AOE  C4   HC4   single    0.930  0.020  1.080
 AOE  C5   C6    single    1.509  0.020  1.509
 AOE  C5   C10   aromatic  1.402  0.020  1.402
 AOE  C6   C7    single    1.525  0.020  1.525
 AOE  C6   HC61  single    0.970  0.020  1.090
 AOE  C6   HC62  single    0.970  0.020  1.090
 AOE  C7   C8    single    1.532  0.020  1.532
 AOE  C7   C19   single    1.531  0.020  1.531
 AOE  C7   HC7   single    0.970  0.020  1.090
 AOE  C8   C9    single    1.535  0.020  1.535
 AOE  C8   C14   single    1.517  0.020  1.517
 AOE  C8   HC8   single    0.970  0.020  1.090
 AOE  C9   C10   single    1.517  0.020  1.517
 AOE  C9   C11   single    1.536  0.020  1.536
 AOE  C9   HC9   single    0.970  0.020  1.090
 AOE  C11  C12   single    1.532  0.020  1.532
 AOE  C11  H111  single    0.970  0.020  1.090
 AOE  C11  H112  single    0.970  0.020  1.090
 AOE  C12  C13   single    1.525  0.020  1.525
 AOE  C12  H121  single    0.970  0.020  1.090
 AOE  C12  H122  single    0.970  0.020  1.090
 AOE  C13  C14   single    1.535  0.020  1.535
 AOE  C13  C17   single    1.531  0.020  1.531
 AOE  C13  C18   single    1.532  0.020  1.532
 AOE  C14  C15   single    1.529  0.020  1.529
 AOE  C14  HC41  single    0.970  0.020  1.090
 AOE  C15  C16   single    1.547  0.020  1.547
 AOE  C15  H151  single    0.970  0.020  1.090
 AOE  C15  H152  single    0.970  0.020  1.090
 AOE  C16  C17   single    1.546  0.020  1.546
 AOE  C16  H161  single    0.970  0.020  1.090
 AOE  C16  H162  single    0.970  0.020  1.090
 AOE  C17  O17   single    1.406  0.020  1.406
 AOE  C17  HC71  single    0.970  0.020  1.090
 AOE  C18  H181  single    0.970  0.020  1.090
 AOE  C18  H182  single    0.970  0.020  1.090
 AOE  C18  H183  single    0.970  0.020  1.090
 AOE  O17  HO71  single    0.850  0.020  0.980
 AOE  C19  C20   single    1.525  0.020  1.525
 AOE  C19  H191  single    0.970  0.020  1.090
 AOE  C19  H192  single    0.970  0.020  1.090
 AOE  C20  C21   single    1.524  0.020  1.524
 AOE  C20  H201  single    0.970  0.020  1.090
 AOE  C20  H202  single    0.970  0.020  1.090
 AOE  C21  C22   single    1.523  0.020  1.523
 AOE  C21  H211  single    0.970  0.020  1.090
 AOE  C21  H212  single    0.970  0.020  1.090
 AOE  C22  C23   single    1.524  0.020  1.524
 AOE  C22  H221  single    0.970  0.020  1.090
 AOE  C22  H222  single    0.970  0.020  1.090
 AOE  C23  C24   single    1.524  0.020  1.524
 AOE  C23  H231  single    0.970  0.020  1.090
 AOE  C23  H232  single    0.970  0.020  1.090
 AOE  C24  C25   single    1.524  0.020  1.524
 AOE  C24  H241  single    0.970  0.020  1.090
 AOE  C24  H242  single    0.970  0.020  1.090
 AOE  C25  C26   single    1.524  0.020  1.524
 AOE  C25  H251  single    0.970  0.020  1.090
 AOE  C25  H252  single    0.970  0.020  1.090
 AOE  C26  C27   single    1.524  0.020  1.524
 AOE  C26  H261  single    0.970  0.020  1.090
 AOE  C26  H262  single    0.970  0.020  1.090
 AOE  C27  C28   single    1.521  0.020  1.521
 AOE  C27  H271  single    0.970  0.020  1.090
 AOE  C27  H272  single    0.970  0.020  1.090
 AOE  C28  C29   single    1.518  0.020  1.518
 AOE  C28  H281  single    0.970  0.020  1.090
 AOE  C28  H282  single    0.970  0.020  1.090
 AOE  C29  O29   double    1.226  0.020  1.226
 AOE  C29  N29   single    1.351  0.020  1.351
 AOE  N29  C30   single    1.447  0.020  1.447
 AOE  N29  C31   single    1.453  0.020  1.453
 AOE  C30  H301  single    0.970  0.020  1.090
 AOE  C30  H302  single    0.970  0.020  1.090
 AOE  C30  H303  single    0.970  0.020  1.090
 AOE  C31  C32   single    1.524  0.020  1.524
 AOE  C31  H311  single    0.970  0.020  1.090
 AOE  C31  H312  single    0.970  0.020  1.090
 AOE  C32  C33   single    1.524  0.020  1.524
 AOE  C32  H321  single    0.970  0.020  1.090
 AOE  C32  H322  single    0.970  0.020  1.090
 AOE  C33  C34   single    1.522  0.020  1.522
 AOE  C33  H331  single    0.970  0.020  1.090
 AOE  C33  H332  single    0.970  0.020  1.090
 AOE  C34  H341  single    0.970  0.020  1.090
 AOE  C34  H342  single    0.970  0.020  1.090
 AOE  C34  H343  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
 AOE  HC1   C1   C10   119.65  3.000
 AOE  HC1   C1   C2    117.85  3.000
 AOE  C10   C1   C2    122.50  3.000
 AOE  HC2   C2   C3    120.69  3.000
 AOE  HC2   C2   C1    119.96  3.000
 AOE  C3    C2   C1    119.35  3.000
 AOE  C4    C3   O3    118.08  3.000
 AOE  C4    C3   C2    119.10  3.000
 AOE  O3    C3   C2    122.82  3.000
 AOE  HO3   O3   C3    110.12  3.000
 AOE  HC4   C4   C5    119.49  3.000
 AOE  HC4   C4   C3    119.12  3.000
 AOE  C5    C4   C3    121.39  3.000
 AOE  C10   C5   C6    121.87  3.000
 AOE  C10   C5   C4    120.02  3.000
 AOE  C6    C5   C4    118.11  3.000
 AOE  HC62  C6   HC61  105.63  3.000
 AOE  HC62  C6   C7    108.81  3.000
 AOE  HC61  C6   C7    111.18  3.000
 AOE  HC62  C6   C5    108.51  3.000
 AOE  HC61  C6   C5    109.24  3.000
 AOE  C7    C6   C5    113.16  3.000
 AOE  HC7   C7   C19   107.68  3.000
 AOE  HC7   C7   C8    107.53  3.000
 AOE  C19   C7   C8    114.10  3.000
 AOE  HC7   C7   C6    107.91  3.000
 AOE  C19   C7   C6    112.16  3.000
 AOE  C8    C7   C6    107.23  3.000
 AOE  HC8   C8   C14   108.36  3.000
 AOE  HC8   C8   C9    108.26  3.000
 AOE  C14   C8   C9    108.47  3.000
 AOE  HC8   C8   C7    105.98  3.000
 AOE  C14   C8   C7    114.61  3.000
 AOE  C9    C8   C7    110.93  3.000
 AOE  HC9   C9   C11   106.16  3.000
 AOE  HC9   C9   C10   106.94  3.000
 AOE  C11   C9   C10   113.78  3.000
 AOE  HC9   C9   C8    106.81  3.000
 AOE  C11   C9   C8    111.20  3.000
 AOE  C10   C9   C8    111.47  3.000
 AOE  C9    C10  C5    121.33  3.000
 AOE  C9    C10  C1    120.95  3.000
 AOE  C5    C10  C1    117.64  3.000
 AOE  H112  C11  H111  105.73  3.000
 AOE  H112  C11  C12   110.62  3.000
 AOE  H111  C11  C12   108.31  3.000
 AOE  H112  C11  C9    109.49  3.000
 AOE  H111  C11  C9    109.95  3.000
 AOE  C12   C11  C9    112.51  3.000
 AOE  H122  C12  H121  106.61  3.000
 AOE  H122  C12  C13   110.98  3.000
 AOE  H121  C12  C13   109.02  3.000
 AOE  H122  C12  C11   109.63  3.000
 AOE  H121  C12  C11   108.92  3.000
 AOE  C13   C12  C11   111.53  3.000
 AOE  C18   C13  C17   109.93  3.000
 AOE  C18   C13  C14   113.04  3.000
 AOE  C17   C13  C14    98.95  3.000
 AOE  C18   C13  C12   110.12  3.000
 AOE  C17   C13  C12   115.84  3.000
 AOE  C14   C13  C12   108.62  3.000
 AOE  HC41  C14  C15   106.50  3.000
 AOE  HC41  C14  C13   105.78  3.000
 AOE  C15   C14  C13   104.12  3.000
 AOE  HC41  C14  C8    107.06  3.000
 AOE  C15   C14  C8    119.59  3.000
 AOE  C13   C14  C8    112.87  3.000
 AOE  H152  C15  H151  106.63  3.000
 AOE  H152  C15  C16   111.14  3.000
 AOE  H151  C15  C16   112.54  3.000
 AOE  H152  C15  C14   111.04  3.000
 AOE  H151  C15  C14   111.89  3.000
 AOE  C16   C15  C14   103.69  3.000
 AOE  H162  C16  H161  106.66  3.000
 AOE  H162  C16  C17   109.71  3.000
 AOE  H161  C16  C17   111.47  3.000
 AOE  H162  C16  C15   111.23  3.000
 AOE  H161  C16  C15   112.12  3.000
 AOE  C17   C16  C15   105.71  3.000
 AOE  HC71  C17  O17   109.86  3.000
 AOE  HC71  C17  C16   108.47  3.000
 AOE  O17   C17  C16   114.83  3.000
 AOE  HC71  C17  C13   107.22  3.000
 AOE  O17   C17  C13   112.25  3.000
 AOE  C16   C17  C13   103.79  3.000
 AOE  H183  C18  H182  107.07  3.000
 AOE  H183  C18  H181  106.91  3.000
 AOE  H182  C18  H181  107.06  3.000
 AOE  H183  C18  C13   110.27  3.000
 AOE  H182  C18  C13   112.90  3.000
 AOE  H181  C18  C13   112.30  3.000
 AOE  HO71  O17  C17   108.22  3.000
 AOE  H192  C19  H191  105.67  3.000
 AOE  H192  C19  C20   109.00  3.000
 AOE  H191  C19  C20   108.12  3.000
 AOE  H192  C19  C7    110.25  3.000
 AOE  H191  C19  C7    109.97  3.000
 AOE  C20   C19  C7    113.53  3.000
 AOE  H202  C20  H201  105.94  3.000
 AOE  H202  C20  C21   109.45  3.000
 AOE  H201  C20  C21   109.09  3.000
 AOE  H202  C20  C19   109.18  3.000
 AOE  H201  C20  C19   110.36  3.000
 AOE  C21   C20  C19   112.60  3.000
 AOE  H212  C21  H211  105.93  3.000
 AOE  H212  C21  C22   109.25  3.000
 AOE  H211  C21  C22   109.38  3.000
 AOE  H212  C21  C20   109.23  3.000
 AOE  H211  C21  C20   109.24  3.000
 AOE  C22   C21  C20   113.53  3.000
 AOE  H222  C22  H221  105.98  3.000
 AOE  H222  C22  C23   109.35  3.000
 AOE  H221  C22  C23   109.35  3.000
 AOE  H222  C22  C21   109.43  3.000
 AOE  H221  C22  C21   109.36  3.000
 AOE  C23   C22  C21   113.13  3.000
 AOE  H232  C23  H231  105.96  3.000
 AOE  H232  C23  C24   109.20  3.000
 AOE  H231  C23  C24   109.47  3.000
 AOE  H232  C23  C22   109.31  3.000
 AOE  H231  C23  C22   109.29  3.000
 AOE  C24   C23  C22   113.35  3.000
 AOE  H242  C24  H241  105.97  3.000
 AOE  H242  C24  C25   109.32  3.000
 AOE  H241  C24  C25   109.42  3.000
 AOE  H242  C24  C23   109.43  3.000
 AOE  H241  C24  C23   109.19  3.000
 AOE  C25   C24  C23   113.24  3.000
 AOE  H252  C25  H251  106.00  3.000
 AOE  H252  C25  C26   109.15  3.000
 AOE  H251  C25  C26   109.47  3.000
 AOE  H252  C25  C24   109.40  3.000
 AOE  H251  C25  C24   109.31  3.000
 AOE  C26   C25  C24   113.25  3.000
 AOE  H262  C26  H261  105.98  3.000
 AOE  H262  C26  C27   109.47  3.000
 AOE  H261  C26  C27   109.75  3.000
 AOE  H262  C26  C25   109.43  3.000
 AOE  H261  C26  C25   109.08  3.000
 AOE  C27   C26  C25   112.90  3.000
 AOE  H272  C27  H271  106.28  3.000
 AOE  H272  C27  C28   109.76  3.000
 AOE  H271  C27  C28   110.00  3.000
 AOE  H272  C27  C26   109.46  3.000
 AOE  H271  C27  C26   109.30  3.000
 AOE  C28   C27  C26   111.89  3.000
 AOE  H282  C28  H281  105.48  3.000
 AOE  H282  C28  C29   109.33  3.000
 AOE  H281  C28  C29   109.32  3.000
 AOE  H282  C28  C27   109.83  3.000
 AOE  H281  C28  C27   109.23  3.000
 AOE  C29   C28  C27   113.35  3.000
 AOE  N29   C29  O29   121.29  3.000
 AOE  N29   C29  C28   117.73  3.000
 AOE  O29   C29  C28   120.98  3.000
 AOE  C31   N29  C30   115.15  3.000
 AOE  C31   N29  C29   119.59  3.000
 AOE  C30   N29  C29   125.12  3.000
 AOE  H303  C30  H302  107.97  3.000
 AOE  H303  C30  H301  108.11  3.000
 AOE  H302  C30  H301  107.40  3.000
 AOE  H303  C30  N29   110.85  3.000
 AOE  H302  C30  N29   110.28  3.000
 AOE  H301  C30  N29   112.07  3.000
 AOE  H312  C31  H311  106.60  3.000
 AOE  H312  C31  C32   110.04  3.000
 AOE  H311  C31  C32   109.74  3.000
 AOE  H312  C31  N29   109.45  3.000
 AOE  H311  C31  N29   107.42  3.000
 AOE  C32   C31  N29   113.34  3.000
 AOE  H322  C32  H321  106.55  3.000
 AOE  H322  C32  C33   109.28  3.000
 AOE  H321  C32  C33   109.74  3.000
 AOE  H322  C32  C31   109.77  3.000
 AOE  H321  C32  C31   109.30  3.000
 AOE  C33   C32  C31   112.05  3.000
 AOE  H332  C33  H331  106.04  3.000
 AOE  H332  C33  C34   109.61  3.000
 AOE  H331  C33  C34   109.69  3.000
 AOE  H332  C33  C32   109.38  3.000
 AOE  H331  C33  C32   109.30  3.000
 AOE  C34   C33  C32   112.61  3.000
 AOE  H343  C34  H342  107.54  3.000
 AOE  H343  C34  H341  107.66  3.000
 AOE  H342  C34  H341  107.66  3.000
 AOE  H343  C34  C33   111.06  3.000
 AOE  H342  C34  C33   111.15  3.000
 AOE  H341  C34  C33   111.58  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
 AOE  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 AOE  CONST_02  C4    C5   C10  C1      0.00   0.0  0
 AOE  CONST_03  C5    C10  C1   C2      0.00   0.0  0
 AOE  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 AOE  CONST_05  C10   C1   C2   C3      0.00   0.0  0
 AOE  CONST_06  C10   C5   C4   C3      0.00   0.0  0
 AOE  CONST_07  O3    C3   C2   C1    180.00   0.0  0
 AOE  CONST_08  C5    C4   C3   O3    180.00   0.0  0
 AOE  CONST_09  HC4   C4   C3   C2    180.00   0.0  0
 AOE  CONST_10  HC1   C1   C2   C3    180.00   0.0  0
 AOE  CONST_11  HC2   C2   C3   C4    180.00   0.0  0
 AOE  CONST_12  C30   N29  C29  C28     0.00   0.0  0
 AOE  CONST_13  C31   N29  C29  C28   180.00   0.0  0
 AOE  CONST_14  C30   N29  C29  O29   180.00   0.0  0
 AOE  CONST_15  C31   N29  C29  O29     0.00   0.0  0
 AOE  Var_01    C7    C6   C5   C4    160.24  30.0  1
 AOE  Var_02    C13   C12  C11  C9    -53.69  30.0  1
 AOE  Var_03    C17   C16  C15  C14     4.56  30.0  1
 AOE  Var_04    C21   C20  C19  C7    179.02  30.0  3
 AOE  Var_05    C22   C21  C20  C19   179.48  30.0  3
 AOE  Var_06    C23   C22  C21  C20  -179.50  30.0  3
 AOE  Var_07    C24   C23  C22  C21  -178.25  30.0  3
 AOE  Var_08    C25   C24  C23  C22  -178.31  30.0  3
 AOE  Var_09    C26   C25  C24  C23  -176.53  30.0  3
 AOE  Var_10    C27   C26  C25  C24  -177.30  30.0  3
 AOE  Var_11    C28   C27  C26  C25  -176.79  30.0  3
 AOE  Var_12    C29   C28  C27  C26  -177.50  30.0  3
 AOE  Var_13    O29   C29  C28  C27    -3.56  30.0  3
 AOE  Var_14    C32   C31  N29  C29   -88.70  30.0  3
 AOE  Var_15    C33   C32  C31  N29  -175.53  30.0  3
 AOE  Var_16    C34   C33  C32  C31  -179.36  30.0  3
 AOE  Var_17    H301  C30  N29  C29     4.20  30.0  3
 AOE  Var_18    H341  C34  C33  C32  -179.76  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
 AOE  chir_01  C7   C6   C8   C19  positiv
 AOE  chir_02  C8   C7   C9   C14  positiv
 AOE  chir_03  C9   C8   C10  C11  negativ
 AOE  chir_04  C13  C17  C14  C12  positiv
 AOE  chir_05  C14  C15  C13  C8   positiv
 AOE  chir_06  C17  O17  C13  C16  positiv

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
 AOE  plan-1  C28  0.020
 AOE  plan-1  C29  0.020
 AOE  plan-1  O29  0.020
 AOE  plan-1  N29  0.020
 AOE  plan-1  C30  0.020
 AOE  plan-1  C31  0.020
 AOE  plan-2  C1   0.020
 AOE  plan-2  C2   0.020
 AOE  plan-2  C3   0.020
 AOE  plan-2  O3   0.020
 AOE  plan-2  C4   0.020
 AOE  plan-2  C5   0.020
 AOE  plan-2  C6   0.020
 AOE  plan-2  C9   0.020
 AOE  plan-2  C10  0.020
 AOE  plan-2  HC1  0.020
 AOE  plan-2  HC2  0.020
 AOE  plan-2  HC4  0.020

