# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 02:24:10 2020
#   Inital geometry file: a 185 line input string
#   Ligand name: methyl [(4S)-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxy-4-{(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl}butyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cccc(c1)c2c(F)cccc2[C@](O)(CCCNC(=O)OC)[C@@H]3CCCN(C3)C(=O)CCCNC
#
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
 90D  90D  'methyl [(4S)-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxy-4-{(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl}butyl]carbamate'  ligand  80  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 OK
;

data_comp_90D
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
 90D  C01  C  CH3   0  -0.656   3.3893   4.8310  -0.4328
 90D  C02  C  CH2   0  -0.509   2.9533   3.6664  -1.3196
 90D  C03  C  CR6   0   0.146   1.4675   3.4363  -1.2726
 90D  C04  C  CR16  0  -0.335   0.6284   3.8813  -2.2879
 90D  C05  C  CR16  0  -0.238  -0.7450   3.6774  -2.2084
 90D  C06  C  CR16  0  -0.286  -1.2918   3.0105  -1.1246
 90D  C07  C  CR6   0   0.141  -0.4652   2.5428  -0.1076
 90D  C08  C  CR16  0  -0.348   0.8983   2.7863  -0.1794
 90D  C09  C  CR6   0  -0.233  -1.0469   1.8829   1.0954
 90D  C10  C  CR6   0   0.549  -1.3645   2.7433   2.1437
 90D  F11  F  F     0  -0.307  -1.1270   4.0555   1.9701
 90D  C12  C  CR16  0  -0.422  -1.9097   2.3449   3.3436
 90D  C13  C  CR16  0  -0.235  -2.1616   0.9938   3.5085
 90D  C14  C  CR16  0  -0.312  -1.8656   0.1044   2.4909
 90D  C15  C  CR6   0   0.113  -1.3033   0.5128   1.2780
 90D  C16  C  CT    0   0.173  -0.9921  -0.5682   0.2431
 90D  O17  O  OH1   0  -0.652  -0.7710   0.0759  -0.9893
 90D  C18  C  CH2   0  -0.465  -2.1803  -1.5346   0.0782
 90D  C19  C  CH2   0  -0.459  -3.4367  -0.8776  -0.4760
 90D  C20  C  CH2   0  -0.231  -4.5838  -1.8727  -0.5470
 90D  N21  N  NH1   0  -0.669  -5.7529  -1.2476  -1.1282
 90D  C22  C  C     0   0.749  -6.8767  -1.9351  -1.3788
 90D  O23  O  O     0  -0.527  -7.0177  -3.1276  -1.1884
 90D  O24  O  O2    0  -0.483  -7.8326  -1.1406  -1.8752
 90D  C25  C  CH3   0  -0.416  -9.0743  -1.7553  -2.1973
 90D  C26  C  CH1   0  -0.239   0.2955  -1.3651   0.6061
 90D  C28  C  CH2   0  -0.463   0.2281  -2.2855   1.8241
 90D  C29  C  CH2   0  -0.425   1.5428  -3.0450   1.9809
 90D  C30  C  CH2   0  -0.314   2.7256  -2.0890   2.0464
 90D  N31  N  NT    0  -0.461   2.7291  -1.2058   0.8946
 90D  C32  C  CH2   0  -0.295   1.5062  -0.4410   0.7415
 90D  C33  C  C     0   0.571   3.7305  -1.0948  -0.0077
 90D  O34  O  O     0  -0.501   3.6666  -0.3225  -0.9570
 90D  C35  C  CH2   0  -0.610   4.9545  -1.9693   0.2010
 90D  C36  C  CH2   0  -0.431   6.0157  -1.7875  -0.8727
 90D  C37  C  CH2   0  -0.250   7.2039  -2.7049  -0.6276
 90D  N38  N  NH1   0  -0.594   8.2202  -2.5370  -1.6472
 90D  C39  C  CH3   0  -0.516   9.3684  -3.3939  -1.4354
 90D  H1   H  HCH3  0   0.224   3.1116   4.6626   0.6086
 90D  H2   H  HCH3  0   0.229   4.4707   4.9676  -0.4715
 90D  H3   H  HCH3  0   0.224   2.9220   5.7628  -0.7537
 90D  H4   H  HCH2  0   0.237   3.2608   3.8625  -2.3492
 90D  H5   H  HCH2  0   0.239   3.4700   2.7544  -1.0083
 90D  H6   H  HCR6  0   0.240   1.0487   4.3895  -3.1480
 90D  H7   H  HCR6  0   0.246  -1.3885   4.0354  -3.0024
 90D  H8   H  HCR6  0   0.236  -2.3593   2.8373  -1.0723
 90D  H9   H  HCR6  0   0.243   1.5407   2.4475   0.6255
 90D  H10  H  HCR6  0   0.276  -2.1332   3.0686   4.1162
 90D  H11  H  HCR6  0   0.266  -2.5950   0.6320   4.4309
 90D  H12  H  HCR6  0   0.261  -2.0908  -0.9387   2.6558
 90D  H13  H  HOH1  0   0.446  -0.5296  -0.5964  -1.6368
 90D  H14  H  HCH2  0   0.239  -1.8617  -2.3379  -0.5971
 90D  H15  H  HCH2  0   0.236  -2.4188  -2.0311   1.0196
 90D  H16  H  HCH2  0   0.236  -3.7304  -0.0317   0.1534
 90D  H17  H  HCH2  0   0.238  -3.2414  -0.4770  -1.4725
 90D  H18  H  HCH2  0   0.232  -4.2857  -2.7346  -1.1503
 90D  H19  H  HCH2  0   0.228  -4.8110  -2.2492   0.4553
 90D  H20  H  HNH1  0   0.400  -5.7437  -0.2516  -1.2794
 90D  H21  H  HCH3  0   0.233  -8.9592  -2.5279  -2.9576
 90D  H22  H  HCH3  0   0.232  -9.5532  -2.1877  -1.3185
 90D  H23  H  HCH3  0   0.247  -9.7052  -0.9627  -2.5902
 90D  H24  H  HCH1  0   0.230   0.4756  -2.0167  -0.2623
 90D  H25  H  HCH2  0   0.228   0.0498  -1.7004   2.7311
 90D  H26  H  HCH2  0   0.247  -0.5945  -2.9968   1.7338
 90D  H27  H  HCH2  0   0.243   1.5226  -3.6519   2.8883
 90D  H28  H  HCH2  0   0.226   1.6817  -3.7301   1.1391
 90D  H29  H  HCH2  0   0.238   2.6547  -1.4782   2.9540
 90D  H30  H  HCH2  0   0.272   3.6582  -2.6413   2.1105
 90D  H31  H  HCH2  0   0.282   1.6017   0.2070  -0.1235
 90D  H32  H  HCH2  0   0.232   1.3824   0.1980   1.6248
 90D  H33  H  HCH2  0   0.266   5.3845  -1.7590   1.1853
 90D  H34  H  HCH2  0   0.262   4.6449  -3.0189   0.2334
 90D  H35  H  HCH2  0   0.226   5.5999  -1.9990  -1.8599
 90D  H36  H  HCH2  0   0.223   6.3569  -0.7487  -0.8892
 90D  H37  H  HCH2  0   0.183   7.5954  -2.5345   0.3897
 90D  H38  H  HCH2  0   0.213   6.8670  -3.7471  -0.6496
 90D  H39  H  HNH1  0   0.339   8.5289  -1.5725  -1.6414
 90D  H41  H  HCH3  0   0.230  10.1345  -3.1795  -2.1806
 90D  H42  H  HCH3  0   0.191   9.8282  -3.2935  -0.4418
 90D  H43  H  HCH3  0   0.219   9.0782  -4.4399  -1.5542

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
 90D  C39  N38  single    1.448  0.020  1.448
 90D  N38  C37  single    1.449  0.020  1.449
 90D  C37  C36  single    1.521  0.020  1.521
 90D  C36  C35  single    1.521  0.020  1.521
 90D  C35  C33  single    1.519  0.020  1.519
 90D  C01  C02  single    1.527  0.020  1.527
 90D  C33  O34  double    1.225  0.020  1.225
 90D  C33  N31  single    1.353  0.020  1.353
 90D  C02  C03  single    1.504  0.020  1.504
 90D  C30  N31  single    1.451  0.020  1.451
 90D  C30  C29  single    1.522  0.020  1.522
 90D  N31  C32  single    1.450  0.020  1.450
 90D  C29  C28  single    1.526  0.020  1.526
 90D  C03  C04  aromatic  1.390  0.020  1.390
 90D  C03  C08  aromatic  1.393  0.020  1.393
 90D  C32  C26  single    1.529  0.020  1.529
 90D  C04  C05  aromatic  1.391  0.020  1.391
 90D  C08  C07  aromatic  1.387  0.020  1.387
 90D  C28  C26  single    1.528  0.020  1.528
 90D  C26  C16  single    1.557  0.020  1.557
 90D  C05  C06  aromatic  1.385  0.020  1.385
 90D  C07  C06  aromatic  1.392  0.020  1.392
 90D  C07  C09  single    1.490  0.020  1.490
 90D  C16  C18  single    1.540  0.020  1.540
 90D  C16  O17  single    1.408  0.020  1.408
 90D  C16  C15  single    1.529  0.020  1.529
 90D  C18  C19  single    1.522  0.020  1.522
 90D  C09  C15  aromatic  1.406  0.020  1.406
 90D  C09  C10  aromatic  1.393  0.020  1.393
 90D  C15  C14  aromatic  1.398  0.020  1.398
 90D  F11  C10  single    1.345  0.020  1.345
 90D  C10  C12  aromatic  1.377  0.020  1.377
 90D  C20  C19  single    1.520  0.020  1.520
 90D  C20  N21  single    1.448  0.020  1.448
 90D  C14  C13  aromatic  1.384  0.020  1.384
 90D  C12  C13  aromatic  1.384  0.020  1.384
 90D  N21  C22  single    1.341  0.020  1.341
 90D  C22  O23  double    1.216  0.020  1.216
 90D  C22  O24  single    1.338  0.020  1.338
 90D  O24  C25  single    1.423  0.020  1.423
 90D  C01  H1   single    0.970  0.020  1.090
 90D  C01  H2   single    0.970  0.020  1.090
 90D  C01  H3   single    0.970  0.020  1.090
 90D  C02  H4   single    0.970  0.020  1.090
 90D  C02  H5   single    0.970  0.020  1.090
 90D  C04  H6   single    0.930  0.020  1.080
 90D  C05  H7   single    0.930  0.020  1.080
 90D  C06  H8   single    0.930  0.020  1.080
 90D  C08  H9   single    0.930  0.020  1.080
 90D  C12  H10  single    0.930  0.020  1.080
 90D  C13  H11  single    0.930  0.020  1.080
 90D  C14  H12  single    0.930  0.020  1.080
 90D  O17  H13  single    0.850  0.020  0.980
 90D  C18  H14  single    0.970  0.020  1.090
 90D  C18  H15  single    0.970  0.020  1.090
 90D  C19  H16  single    0.970  0.020  1.090
 90D  C19  H17  single    0.970  0.020  1.090
 90D  C20  H18  single    0.970  0.020  1.090
 90D  C20  H19  single    0.970  0.020  1.090
 90D  N21  H20  single    0.860  0.020  1.020
 90D  C25  H21  single    0.970  0.020  1.090
 90D  C25  H22  single    0.970  0.020  1.090
 90D  C25  H23  single    0.970  0.020  1.090
 90D  C26  H24  single    0.970  0.020  1.090
 90D  C28  H25  single    0.970  0.020  1.090
 90D  C28  H26  single    0.970  0.020  1.090
 90D  C29  H27  single    0.970  0.020  1.090
 90D  C29  H28  single    0.970  0.020  1.090
 90D  C30  H29  single    0.970  0.020  1.090
 90D  C30  H30  single    0.970  0.020  1.090
 90D  C32  H31  single    0.970  0.020  1.090
 90D  C32  H32  single    0.970  0.020  1.090
 90D  C35  H33  single    0.970  0.020  1.090
 90D  C35  H34  single    0.970  0.020  1.090
 90D  C36  H35  single    0.970  0.020  1.090
 90D  C36  H36  single    0.970  0.020  1.090
 90D  C37  H37  single    0.970  0.020  1.090
 90D  C37  H38  single    0.970  0.020  1.090
 90D  N38  H39  single    0.890  0.020  1.040
 90D  C39  H41  single    0.970  0.020  1.090
 90D  C39  H42  single    0.970  0.020  1.090
 90D  C39  H43  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
 90D  H3   C01  H2   107.90  3.000
 90D  H3   C01  H1   107.68  3.000
 90D  H2   C01  H1   107.79  3.000
 90D  H3   C01  C02  110.99  3.000
 90D  H2   C01  C02  110.97  3.000
 90D  H1   C01  C02  111.34  3.000
 90D  H5   C02  H4   106.56  3.000
 90D  H5   C02  C03  109.29  3.000
 90D  H4   C02  C03  109.57  3.000
 90D  H5   C02  C01  109.62  3.000
 90D  H4   C02  C01  109.27  3.000
 90D  C03  C02  C01  112.36  3.000
 90D  C08  C03  C04  118.40  3.000
 90D  C08  C03  C02  119.96  3.000
 90D  C04  C03  C02  121.63  3.000
 90D  H6   C04  C05  119.80  3.000
 90D  H6   C04  C03  119.70  3.000
 90D  C05  C04  C03  120.49  3.000
 90D  H7   C05  C06  119.89  3.000
 90D  H7   C05  C04  119.77  3.000
 90D  C06  C05  C04  120.34  3.000
 90D  H8   C06  C07  119.77  3.000
 90D  H8   C06  C05  120.27  3.000
 90D  C07  C06  C05  119.95  3.000
 90D  C09  C07  C08  120.21  3.000
 90D  C09  C07  C06  120.46  3.000
 90D  C08  C07  C06  119.15  3.000
 90D  H9   C08  C07  119.29  3.000
 90D  H9   C08  C03  119.10  3.000
 90D  C07  C08  C03  121.60  3.000
 90D  C15  C09  C10  117.56  3.000
 90D  C10  C09  C07  115.02  3.000
 90D  C15  C09  C07  127.42  3.000
 90D  C12  C10  F11  117.70  3.000
 90D  C12  C10  C09  124.57  3.000
 90D  F11  C10  C09  117.73  3.000
 90D  H10  C12  C13  122.02  3.000
 90D  H10  C12  C10  120.70  3.000
 90D  C13  C12  C10  117.28  3.000
 90D  H11  C13  C14  119.87  3.000
 90D  H11  C13  C12  120.07  3.000
 90D  C14  C13  C12  120.06  3.000
 90D  H12  C14  C15  119.91  3.000
 90D  H12  C14  C13  117.65  3.000
 90D  C15  C14  C13  122.44  3.000
 90D  C16  C15  C14  117.56  3.000
 90D  C14  C15  C09  118.09  3.000
 90D  C16  C15  C09  124.35  3.000
 90D  C26  C16  C18  109.98  3.000
 90D  C18  C16  O17  108.32  3.000
 90D  C26  C16  O17  107.96  3.000
 90D  O17  C16  C15  107.52  3.000
 90D  C18  C16  C15  111.05  3.000
 90D  C26  C16  C15  111.87  3.000
 90D  H13  O17  C16  107.95  3.000
 90D  H15  C18  H14  105.16  3.000
 90D  H15  C18  C19  109.28  3.000
 90D  H14  C18  C19  109.38  3.000
 90D  H15  C18  C16  111.21  3.000
 90D  H14  C18  C16  107.54  3.000
 90D  C19  C18  C16  113.88  3.000
 90D  H17  C19  H16  106.81  3.000
 90D  H17  C19  C20  109.42  3.000
 90D  H16  C19  C20  109.29  3.000
 90D  H17  C19  C18  110.07  3.000
 90D  H16  C19  C18  110.23  3.000
 90D  C20  C19  C18  110.93  3.000
 90D  H19  C20  H18  106.90  3.000
 90D  H19  C20  N21  110.40  3.000
 90D  H18  C20  N21  109.82  3.000
 90D  H19  C20  C19  109.81  3.000
 90D  H18  C20  C19  109.63  3.000
 90D  N21  C20  C19  110.21  3.000
 90D  H20  N21  C22  119.11  3.000
 90D  H20  N21  C20  118.67  3.000
 90D  C22  N21  C20  122.04  3.000
 90D  O24  C22  O23  123.88  3.000
 90D  O24  C22  N21  111.31  3.000
 90D  O23  C22  N21  124.81  3.000
 90D  C25  O24  C22  116.80  3.000
 90D  H23  C25  H22  109.01  3.000
 90D  H23  C25  H21  109.04  3.000
 90D  H22  C25  H21  109.12  3.000
 90D  H23  C25  O24  105.87  3.000
 90D  H22  C25  O24  111.86  3.000
 90D  H21  C25  O24  111.84  3.000
 90D  H24  C26  C32  107.34  3.000
 90D  H24  C26  C28  106.23  3.000
 90D  C32  C26  C28  109.17  3.000
 90D  H24  C26  C16  104.74  3.000
 90D  C28  C26  C16  117.23  3.000
 90D  C32  C26  C16  111.48  3.000
 90D  H26  C28  H25  107.12  3.000
 90D  H26  C28  C29  109.48  3.000
 90D  H25  C28  C29  108.74  3.000
 90D  H26  C28  C26  111.09  3.000
 90D  H25  C28  C26  110.23  3.000
 90D  C29  C28  C26  110.10  3.000
 90D  H28  C29  H27  107.08  3.000
 90D  H28  C29  C30  109.13  3.000
 90D  H27  C29  C30  109.13  3.000
 90D  H28  C29  C28  109.99  3.000
 90D  H27  C29  C28  110.24  3.000
 90D  C30  C29  C28  111.17  3.000
 90D  H30  C30  H29  106.86  3.000
 90D  H30  C30  N31  110.75  3.000
 90D  H29  C30  N31  108.55  3.000
 90D  H30  C30  C29  110.52  3.000
 90D  H29  C30  C29  109.59  3.000
 90D  N31  C30  C29  110.48  3.000
 90D  C33  N31  C32  120.70  3.000
 90D  C32  N31  C30  113.74  3.000
 90D  C33  N31  C30  125.53  3.000
 90D  H32  C32  H31  107.69  3.000
 90D  H32  C32  N31  108.49  3.000
 90D  H31  C32  N31  108.95  3.000
 90D  H32  C32  C26  109.51  3.000
 90D  H31  C32  C26  111.10  3.000
 90D  N31  C32  C26  110.99  3.000
 90D  C35  C33  O34  120.76  3.000
 90D  O34  C33  N31  122.00  3.000
 90D  C35  C33  N31  117.25  3.000
 90D  H34  C35  H33  105.59  3.000
 90D  H34  C35  C36  109.44  3.000
 90D  H33  C35  C36  109.75  3.000
 90D  H34  C35  C33  109.16  3.000
 90D  H33  C35  C33  109.24  3.000
 90D  C36  C35  C33  113.36  3.000
 90D  H36  C36  H35  106.81  3.000
 90D  H36  C36  C37  109.37  3.000
 90D  H35  C36  C37  109.05  3.000
 90D  H36  C36  C35  109.99  3.000
 90D  H35  C36  C35  110.46  3.000
 90D  C37  C36  C35  111.06  3.000
 90D  H38  C37  H37  105.94  3.000
 90D  H38  C37  N38  108.16  3.000
 90D  H37  C37  N38  112.46  3.000
 90D  H38  C37  C36  109.29  3.000
 90D  H37  C37  C36  109.43  3.000
 90D  N38  C37  C36  111.38  3.000
 90D  H39  N38  C39  108.72  3.000
 90D  H39  N38  C37  108.66  3.000
 90D  C39  N38  C37  112.61  3.000
 90D  H43  C39  H42  107.28  3.000
 90D  H43  C39  H41  107.50  3.000
 90D  H42  C39  H41  107.81  3.000
 90D  H43  C39  N38  109.89  3.000
 90D  H42  C39  N38  114.19  3.000
 90D  H41  C39  N38  109.93  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
 90D  CONST_01  C06  C05  C04  C03     0.00   0.0  0
 90D  CONST_02  C06  C07  C08  C03     0.00   0.0  0
 90D  CONST_03  C09  C07  C08  C03   180.00   0.0  0
 90D  CONST_04  C07  C08  C03  C04     0.00   0.0  0
 90D  CONST_05  C07  C06  C05  C04     0.00   0.0  0
 90D  CONST_06  C08  C03  C04  C05     0.00   0.0  0
 90D  CONST_07  C08  C07  C06  C05     0.00   0.0  0
 90D  CONST_08  C09  C07  C06  C05   180.00   0.0  0
 90D  CONST_11  C14  C15  C09  C07   180.00   0.0  0
 90D  CONST_12  C12  C10  C09  C07   180.00   0.0  0
 90D  CONST_15  C13  C14  C15  C09     0.00   0.0  0
 90D  CONST_16  C13  C12  C10  C09     0.00   0.0  0
 90D  CONST_17  C14  C15  C09  C10     0.00   0.0  0
 90D  CONST_18  C14  C13  C12  C10     0.00   0.0  0
 90D  CONST_19  C15  C09  C10  C12     0.00   0.0  0
 90D  CONST_20  C15  C14  C13  C12     0.00   0.0  0
 90D  CONST_21  C05  C04  C03  C02   180.00   0.0  0
 90D  CONST_22  C07  C08  C03  C02   180.00   0.0  0
 90D  CONST_23  C16  C15  C09  C07     0.00   0.0  0
 90D  CONST_24  F11  C10  C09  C07     0.00   0.0  0
 90D  CONST_25  C16  C15  C09  C10   180.00   0.0  0
 90D  CONST_26  C15  C09  C10  F11   180.00   0.0  0
 90D  CONST_27  C13  C12  C10  F11   180.00   0.0  0
 90D  CONST_28  C16  C15  C14  C13   180.00   0.0  0
 90D  CONST_29  H7   C05  C04  C03   180.00   0.0  0
 90D  CONST_30  H9   C08  C03  C04   180.00   0.0  0
 90D  CONST_31  H8   C06  C05  C04   180.00   0.0  0
 90D  CONST_32  H6   C04  C05  C06   180.00   0.0  0
 90D  CONST_33  H12  C14  C15  C09   180.00   0.0  0
 90D  CONST_34  H10  C12  C10  C09   180.00   0.0  0
 90D  CONST_35  H11  C13  C12  C10   180.00   0.0  0
 90D  CONST_36  C35  C33  N31  C30     0.00   0.0  0
 90D  CONST_37  O34  C33  N31  C30   180.00   0.0  0
 90D  CONST_38  C35  C33  N31  C32   180.00   0.0  0
 90D  CONST_39  O34  C33  N31  C32     0.00   0.0  0
 90D  Var_01    C30  N31  C32  C26   -58.73  30.0  1
 90D  Var_02    C30  C29  C28  C26    55.00  30.0  1
 90D  Var_03    N31  C30  C29  C28   -54.39  30.0  1
 90D  Var_04    C32  N31  C30  C29    56.82  30.0  1
 90D  Var_05    C04  C03  C02  C01   101.19  30.0  2
 90D  Var_06    C36  C35  C33  N31   179.22  30.0  1
 90D  Var_07    H1   C01  C02  C03    59.02  30.0  3
 90D  Var_08    C20  C19  C18  C16  -177.21  30.0  3
 90D  Var_09    N21  C20  C19  C18  -177.59  30.0  1
 90D  Var_10    C22  N21  C20  C19   175.78  30.0  3
 90D  Var_11    O23  C22  N21  C20    -2.24  30.0  2
 90D  Var_12    C37  C36  C35  C33  -178.93  30.0  1
 90D  Var_13    N38  C37  C36  C35  -179.98  30.0  1
 90D  Var_14    C39  N38  C37  C36   179.69  30.0  2
 90D  Var_15    H21  C25  O24  C22   -60.72  30.0  3
 90D  Var_16    H41  C39  N38  C37  -175.76  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
 90D  chir_01  C16  C26  O17  C15  positiv
 90D  chir_02  C26  C16  C28  C32  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
 90D  plan-1  C02  0.020
 90D  plan-1  C03  0.020
 90D  plan-1  C04  0.020
 90D  plan-1  C05  0.020
 90D  plan-1  C06  0.020
 90D  plan-1  C07  0.020
 90D  plan-1  C08  0.020
 90D  plan-1  C09  0.020
 90D  plan-1  H6   0.020
 90D  plan-1  H7   0.020
 90D  plan-1  H8   0.020
 90D  plan-1  H9   0.020
 90D  plan-2  C07  0.020
 90D  plan-2  C09  0.020
 90D  plan-2  C10  0.020
 90D  plan-2  F11  0.020
 90D  plan-2  C12  0.020
 90D  plan-2  C13  0.020
 90D  plan-2  C14  0.020
 90D  plan-2  C15  0.020
 90D  plan-2  C16  0.020
 90D  plan-2  H10  0.020
 90D  plan-2  H11  0.020
 90D  plan-2  H12  0.020
 90D  plan-3  C30  0.020
 90D  plan-3  N31  0.020
 90D  plan-3  C32  0.020
 90D  plan-3  C33  0.020
 90D  plan-3  O34  0.020
 90D  plan-3  C35  0.020
 90D  plan-4  N21  0.020
 90D  plan-4  C22  0.020
 90D  plan-4  O23  0.020
 90D  plan-4  O24  0.020

