# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 04:34:07 2022
#   Inital geometry file: a 195 line input string
#   Ligand name: (2S)-tert-butoxy[4-(4,4-dimethylpiperidin-1-yl)-5-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,6-dimethylpyridin-3-yl]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nc(C)c(c2ccc(OCCc3ccc(F)cc3)cc2)c(N4CCC(C)(C)CC4)c1[C@H](OC(C)(C)C)C(O)=O
#
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
 GEI  GEI  "(2S)-tert-butoxy[4-(4,4-dimethylpiperidin-1-yl)-5-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,6-dimethylpyridin-3-yl]acetic acid"  ligand  83  41  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GEI
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
 GEI  C18  C  CT     0  -0.097   2.1475  32.8844  7.2937
 GEI  C17  C  CH2    0  -0.409   2.3649  31.6210  8.1351
 GEI  C16  C  CH2    0  -0.345   1.1221  30.7510  8.2442
 GEI  C19  C  CH2    0  -0.400   1.5308  32.4606  5.9550
 GEI  C20  C  CH2    0  -0.307   0.2832  31.6050  6.1269
 GEI  C21  C  CH3    0  -0.637   3.4909  33.5641  7.0413
 GEI  C22  C  CH3    0  -0.651   1.2339  33.8710  8.0264
 GEI  C24  C  CH3    0  -0.659   3.5019  26.9171  3.5499
 GEI  C11  C  CR6    0  -0.026  -2.3324  30.4932  6.8330
 GEI  C12  C  C      0   0.401   2.5952  27.3193  8.0860
 GEI  C34  C  CH2    0  -0.541  -5.0293  36.1678  8.1657
 GEI  C27  C  CR16   0  -0.263  -2.4449  31.0955  8.0788
 GEI  C33  C  CH2    0  -0.180  -4.4088  34.8076  8.4294
 GEI  C1   C  CR6    0  -0.035  -1.5428  29.2504  6.6695
 GEI  C2   C  CR6    0   0.168  -2.1968  28.0332  6.4701
 GEI  N3   N  N      0  -0.458  -1.5443  26.8800  6.4245
 GEI  C4   C  CR6    0   0.169  -0.2184  26.8591  6.5566
 GEI  C5   C  CR6    0   0.073   0.5406  28.0178  6.7284
 GEI  C6   C  CR6    0   0.347  -0.1433  29.2486  6.7841
 GEI  N7   N  NT     0  -0.527   0.5991  30.4340  6.9243
 GEI  C8   C  CH1    0  -0.219   2.0505  27.9509  6.7678
 GEI  O13  O  OC    -1  -0.587   3.6423  26.6590  8.0060
 GEI  O14  O  O2     0  -0.497   2.5580  27.2549  5.6538
 GEI  O15  O  O      0  -0.586   1.9415  27.5773  9.1176
 GEI  C25  C  CH3    0  -0.687   1.9692  28.8516  3.9000
 GEI  C26  C  CH3    0  -0.682   4.2547  28.8513  4.9291
 GEI  C28  C  CR16   0  -0.373  -3.1190  32.2996  8.2512
 GEI  C29  C  CR6    0   0.381  -3.7001  32.9271  7.1527
 GEI  C30  C  CR16   0  -0.340  -3.6307  32.3110  5.9011
 GEI  C31  C  CR16   0  -0.247  -2.9604  31.1123  5.7517
 GEI  O32  O  O2     0  -0.467  -4.3394  34.1115  7.1992
 GEI  C35  C  CR6    0   0.117  -4.1766  37.0312  7.2774
 GEI  C36  C  CR16   0  -0.284  -3.1367  37.7860  7.8155
 GEI  C37  C  CR16   0  -0.395  -2.3184  38.5676  7.0120
 GEI  C38  C  CR6    0   0.508  -2.5534  38.5844  5.6508
 GEI  C39  C  CR16   0  -0.397  -3.5733  37.8510  5.0771
 GEI  C40  C  CR16   0  -0.286  -4.3783  37.0747  5.9005
 GEI  F41  F  F      0  -0.318  -1.7709  39.3437  4.8637
 GEI  H52  H  HCH2   0   0.224   3.1679  31.0277  7.6832
 GEI  H53  H  HCH2   0   0.222   2.7029  31.8941  9.1396
 GEI  H50  H  HCH2   0   0.214   0.3577  31.2560  8.8549
 GEI  H51  H  HCH2   0   0.266   1.3676  29.8225  8.7582
 GEI  H54  H  HCH2   0   0.220   2.2738  31.8981  5.3788
 GEI  H55  H  HCH2   0   0.220   1.2727  33.3464  5.3660
 GEI  H56  H  HCH2   0   0.224  -0.5141  32.2182  6.5637
 GEI  H57  H  HCH2   0   0.240  -0.0740  31.2786  5.1485
 GEI  H58  H  HCH3   0   0.220   3.9674  33.8559  7.9801
 GEI  H60  H  HCH3   0   0.219   4.1771  32.8984  6.5128
 GEI  H59  H  HCH3   0   0.220   3.3698  34.4663  6.4370
 GEI  H61  H  HCH3   0   0.222   1.6885  34.1844  8.9688
 GEI  H63  H  HCH3   0   0.222   1.0677  34.7660  7.4227
 GEI  H62  H  HCH3   0   0.227   0.2544  33.4540  8.2634
 GEI  H65  H  HCH3   0   0.226   4.2818  26.2865  3.9804
 GEI  H64  H  HCH3   0   0.226   2.6663  26.2773  3.2599
 GEI  H66  H  HCH3   0   0.218   3.9017  27.3771  2.6461
 GEI  H80  H  HCH2   0   0.262  -5.1685  36.6513  9.1352
 GEI  H79  H  HCH2   0   0.259  -6.0248  36.0375  7.7353
 GEI  H73  H  HCR6   0   0.249  -1.9863  30.6284  8.9416
 GEI  H77  H  HCH2   0   0.235  -5.0159  34.2506  9.1519
 GEI  H78  H  HCH2   0   0.227  -3.4090  34.9331  8.8609
 GEI  H42  H  HCH1   0   0.251   2.4092  28.9867  6.7691
 GEI  H43  H  HCH3   0   0.232  -0.3559  24.7461  6.7629
 GEI  H45  H  HCH3   0   0.243   0.7002  25.2563  5.4540
 GEI  H44  H  HCH3   0   0.241   1.2624  25.3566  7.1087
 GEI  H47  H  HCH3   0   0.245  -4.0114  26.9232  6.2907
 GEI  H46  H  HCH3   0   0.241  -4.1949  28.4383  7.1830
 GEI  H48  H  HCH3   0   0.245  -4.0433  28.4685  5.4392
 GEI  H68  H  HCH3   0   0.251   1.6267  29.6376  4.5737
 GEI  H67  H  HCH3   0   0.225   2.3547  29.3366  3.0015
 GEI  H69  H  HCH3   0   0.224   1.1045  28.2506  3.6116
 GEI  H70  H  HCH3   0   0.232   3.9836  29.6699  5.5993
 GEI  H71  H  HCH3   0   0.226   5.0220  28.2502  5.4201
 GEI  H72  H  HCH3   0   0.229   4.6970  29.3015  4.0396
 GEI  H74  H  HCR6   0   0.275  -3.1748  32.7276  9.2430
 GEI  H75  H  HCR6   0   0.257  -4.0939  32.7896  5.0468
 GEI  H76  H  HCR6   0   0.248  -2.8957  30.6650  4.7671
 GEI  H81  H  HCR6   0   0.259  -2.9619  37.7717  8.8850
 GEI  H82  H  HCR6   0   0.275  -1.5164  39.1555  7.4393
 GEI  H83  H  HCR6   0   0.275  -3.7396  37.8833  4.0081
 GEI  H84  H  HCR6   0   0.257  -5.1831  36.5010  5.4579
 GEI  C9   C  CH3    0  -0.723   0.3889  25.4856  6.4741
 GEI  C23  C  CT     0   0.208   3.0527  27.9878  4.5402
 GEI  C10  C  CH3    0  -0.737  -3.6921  27.9624  6.3396

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
 GEI  C24  C23  single    1.526  0.020  1.526
 GEI  C25  C23  single    1.526  0.020  1.526
 GEI  C23  C26  single    1.530  0.020  1.530
 GEI  C23  O14  single    1.422  0.020  1.422
 GEI  F41  C38  single    1.345  0.020  1.345
 GEI  C39  C38  aromatic  1.381  0.020  1.381
 GEI  C39  C40  aromatic  1.389  0.020  1.389
 GEI  C31  C30  aromatic  1.381  0.020  1.381
 GEI  C31  C11  aromatic  1.395  0.020  1.395
 GEI  C38  C37  aromatic  1.381  0.020  1.381
 GEI  C30  C29  aromatic  1.397  0.020  1.397
 GEI  O14  C8   single    1.408  0.020  1.408
 GEI  C10  C2   single    1.503  0.020  1.503
 GEI  C19  C20  single    1.523  0.020  1.523
 GEI  C19  C18  single    1.534  0.020  1.534
 GEI  C20  N7   single    1.452  0.020  1.452
 GEI  N3   C2   aromatic  1.326  0.020  1.326
 GEI  N3   C4   aromatic  1.333  0.020  1.333
 GEI  C40  C35  aromatic  1.392  0.020  1.392
 GEI  C2   C1   aromatic  1.396  0.020  1.396
 GEI  C4   C9   single    1.504  0.020  1.504
 GEI  C4   C5   aromatic  1.396  0.020  1.396
 GEI  C1   C11  single    1.481  0.020  1.481
 GEI  C1   C6   aromatic  1.404  0.020  1.404
 GEI  C5   C6   aromatic  1.409  0.020  1.409
 GEI  C5   C8   single    1.512  0.020  1.512
 GEI  C11  C27  aromatic  1.388  0.020  1.388
 GEI  C6   N7   single    1.406  0.020  1.406
 GEI  N7   C16  single    1.455  0.020  1.455
 GEI  C8   C12  single    1.560  0.020  1.560
 GEI  C37  C36  aromatic  1.388  0.020  1.388
 GEI  C21  C18  single    1.527  0.020  1.527
 GEI  C29  O32  single    1.347  0.020  1.347
 GEI  C29  C28  aromatic  1.392  0.020  1.392
 GEI  O32  C33  single    1.415  0.020  1.415
 GEI  C18  C22  single    1.531  0.020  1.531
 GEI  C18  C17  single    1.533  0.020  1.533
 GEI  C35  C36  aromatic  1.393  0.020  1.393
 GEI  C35  C34  single    1.504  0.020  1.504
 GEI  C27  C28  aromatic  1.391  0.020  1.391
 GEI  C17  C16  single    1.521  0.020  1.521
 GEI  C12  O13  deloc     1.240  0.020  1.240
 GEI  C12  O15  deloc     1.248  0.020  1.248
 GEI  C34  C33  single    1.518  0.020  1.518
 GEI  C17  H52  single    0.970  0.020  1.090
 GEI  C17  H53  single    0.970  0.020  1.090
 GEI  C16  H50  single    0.970  0.020  1.090
 GEI  C16  H51  single    0.970  0.020  1.090
 GEI  C19  H54  single    0.970  0.020  1.090
 GEI  C19  H55  single    0.970  0.020  1.090
 GEI  C20  H56  single    0.970  0.020  1.090
 GEI  C20  H57  single    0.970  0.020  1.090
 GEI  C21  H58  single    0.970  0.020  1.090
 GEI  C21  H60  single    0.970  0.020  1.090
 GEI  C21  H59  single    0.970  0.020  1.090
 GEI  C22  H61  single    0.970  0.020  1.090
 GEI  C22  H63  single    0.970  0.020  1.090
 GEI  C22  H62  single    0.970  0.020  1.090
 GEI  C24  H65  single    0.970  0.020  1.090
 GEI  C24  H64  single    0.970  0.020  1.090
 GEI  C24  H66  single    0.970  0.020  1.090
 GEI  C34  H80  single    0.970  0.020  1.090
 GEI  C34  H79  single    0.970  0.020  1.090
 GEI  C27  H73  single    0.930  0.020  1.080
 GEI  C33  H77  single    0.970  0.020  1.090
 GEI  C33  H78  single    0.970  0.020  1.090
 GEI  C8   H42  single    0.970  0.020  1.090
 GEI  C9   H43  single    0.970  0.020  1.090
 GEI  C9   H45  single    0.970  0.020  1.090
 GEI  C9   H44  single    0.970  0.020  1.090
 GEI  C10  H47  single    0.970  0.020  1.090
 GEI  C10  H46  single    0.970  0.020  1.090
 GEI  C10  H48  single    0.970  0.020  1.090
 GEI  C25  H68  single    0.970  0.020  1.090
 GEI  C25  H67  single    0.970  0.020  1.090
 GEI  C25  H69  single    0.970  0.020  1.090
 GEI  C26  H70  single    0.970  0.020  1.090
 GEI  C26  H71  single    0.970  0.020  1.090
 GEI  C26  H72  single    0.970  0.020  1.090
 GEI  C28  H74  single    0.930  0.020  1.080
 GEI  C30  H75  single    0.930  0.020  1.080
 GEI  C31  H76  single    0.930  0.020  1.080
 GEI  C36  H81  single    0.930  0.020  1.080
 GEI  C37  H82  single    0.930  0.020  1.080
 GEI  C39  H83  single    0.930  0.020  1.080
 GEI  C40  H84  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
 GEI  C22  C18  C21  108.50  3.000
 GEI  C22  C18  C19  110.84  3.000
 GEI  C21  C18  C19  109.43  3.000
 GEI  C22  C18  C17  110.66  3.000
 GEI  C21  C18  C17  109.43  3.000
 GEI  C19  C18  C17  107.96  3.000
 GEI  H53  C17  H52  106.70  3.000
 GEI  H53  C17  C16  109.22  3.000
 GEI  H52  C17  C16  108.58  3.000
 GEI  H53  C17  C18  109.98  3.000
 GEI  H52  C17  C18  108.89  3.000
 GEI  C16  C17  C18  113.25  3.000
 GEI  H51  C16  H50  106.60  3.000
 GEI  H51  C16  N7   108.87  3.000
 GEI  H50  C16  N7   110.71  3.000
 GEI  H51  C16  C17  109.71  3.000
 GEI  H50  C16  C17  110.16  3.000
 GEI  N7   C16  C17  110.69  3.000
 GEI  H55  C19  H54  107.00  3.000
 GEI  H55  C19  C20  108.80  3.000
 GEI  H54  C19  C20  109.06  3.000
 GEI  H55  C19  C18  109.93  3.000
 GEI  H54  C19  C18  109.17  3.000
 GEI  C20  C19  C18  112.72  3.000
 GEI  H57  C20  H56  106.64  3.000
 GEI  H57  C20  N7   108.81  3.000
 GEI  H56  C20  N7   112.99  3.000
 GEI  H57  C20  C19  109.57  3.000
 GEI  H56  C20  C19  109.06  3.000
 GEI  N7   C20  C19  109.69  3.000
 GEI  H59  C21  H60  107.77  3.000
 GEI  H59  C21  H58  107.64  3.000
 GEI  H60  C21  H58  107.73  3.000
 GEI  H59  C21  C18  111.19  3.000
 GEI  H60  C21  C18  111.19  3.000
 GEI  H58  C21  C18  111.14  3.000
 GEI  H62  C22  H63  107.26  3.000
 GEI  H62  C22  H61  107.22  3.000
 GEI  H63  C22  H61  107.76  3.000
 GEI  H62  C22  C18  113.17  3.000
 GEI  H63  C22  C18  110.75  3.000
 GEI  H61  C22  C18  110.45  3.000
 GEI  H66  C24  H64  107.92  3.000
 GEI  H66  C24  H65  107.98  3.000
 GEI  H64  C24  H65  108.25  3.000
 GEI  H66  C24  C23  110.48  3.000
 GEI  H64  C24  C23  111.00  3.000
 GEI  H65  C24  C23  111.09  3.000
 GEI  C31  C11  C1   121.78  3.000
 GEI  C1   C11  C27  120.41  3.000
 GEI  C31  C11  C27  117.80  3.000
 GEI  O15  C12  O13  127.26  3.000
 GEI  O15  C12  C8   115.58  3.000
 GEI  O13  C12  C8   117.12  3.000
 GEI  H79  C34  H80  106.65  3.000
 GEI  H79  C34  C35  110.64  3.000
 GEI  H80  C34  C35  110.03  3.000
 GEI  H79  C34  C33  109.51  3.000
 GEI  H80  C34  C33  107.13  3.000
 GEI  C35  C34  C33  112.66  3.000
 GEI  H73  C27  C28  118.68  3.000
 GEI  H73  C27  C11  119.57  3.000
 GEI  C28  C27  C11  121.75  3.000
 GEI  H78  C33  H77  107.70  3.000
 GEI  H78  C33  O32  110.72  3.000
 GEI  H77  C33  O32  110.50  3.000
 GEI  H78  C33  C34  109.79  3.000
 GEI  H77  C33  C34  110.09  3.000
 GEI  O32  C33  C34  108.04  3.000
 GEI  C6   C1   C2   118.52  3.000
 GEI  C6   C1   C11  121.55  3.000
 GEI  C2   C1   C11  119.83  3.000
 GEI  C10  C2   N3   116.48  3.000
 GEI  N3   C2   C1   122.19  3.000
 GEI  C10  C2   C1   121.31  3.000
 GEI  C4   N3   C2   120.00  3.000
 GEI  C9   C4   C5   123.04  3.000
 GEI  C5   C4   N3   122.70  3.000
 GEI  C9   C4   N3   114.25  3.000
 GEI  C8   C5   C6   121.49  3.000
 GEI  C8   C5   C4   120.64  3.000
 GEI  C6   C5   C4   117.77  3.000
 GEI  N7   C6   C5   118.96  3.000
 GEI  N7   C6   C1   122.24  3.000
 GEI  C5   C6   C1   118.79  3.000
 GEI  C6   N7   C20  120.70  3.000
 GEI  C6   N7   C16  117.66  3.000
 GEI  C20  N7   C16  113.64  3.000
 GEI  H42  C8   O14  110.49  3.000
 GEI  H42  C8   C5   106.56  3.000
 GEI  O14  C8   C5   111.17  3.000
 GEI  H42  C8   C12  105.50  3.000
 GEI  C5   C8   C12  112.87  3.000
 GEI  O14  C8   C12  110.03  3.000
 GEI  C8   O14  C23  119.35  3.000
 GEI  H69  C25  H67  107.87  3.000
 GEI  H69  C25  H68  108.13  3.000
 GEI  H67  C25  H68  107.41  3.000
 GEI  H69  C25  C23  111.19  3.000
 GEI  H67  C25  C23  110.25  3.000
 GEI  H68  C25  C23  111.83  3.000
 GEI  H72  C26  H71  108.01  3.000
 GEI  H72  C26  H70  106.97  3.000
 GEI  H71  C26  H70  108.14  3.000
 GEI  H72  C26  C23  110.13  3.000
 GEI  H71  C26  C23  110.84  3.000
 GEI  H70  C26  C23  112.58  3.000
 GEI  H74  C28  C29  121.58  3.000
 GEI  H74  C28  C27  118.77  3.000
 GEI  C29  C28  C27  119.65  3.000
 GEI  O32  C29  C30  116.26  3.000
 GEI  O32  C29  C28  124.56  3.000
 GEI  C30  C29  C28  119.18  3.000
 GEI  H75  C30  C31  120.36  3.000
 GEI  H75  C30  C29  119.38  3.000
 GEI  C31  C30  C29  120.25  3.000
 GEI  H76  C31  C30  119.05  3.000
 GEI  H76  C31  C11  119.62  3.000
 GEI  C30  C31  C11  121.30  3.000
 GEI  C29  O32  C33  119.07  3.000
 GEI  C40  C35  C36  118.24  3.000
 GEI  C36  C35  C34  120.40  3.000
 GEI  C40  C35  C34  121.33  3.000
 GEI  H81  C36  C37  118.92  3.000
 GEI  H81  C36  C35  119.64  3.000
 GEI  C37  C36  C35  121.44  3.000
 GEI  H82  C37  C38  120.56  3.000
 GEI  H82  C37  C36  120.95  3.000
 GEI  C38  C37  C36  118.49  3.000
 GEI  F41  C38  C39  119.11  3.000
 GEI  C39  C38  C37  121.90  3.000
 GEI  F41  C38  C37  118.99  3.000
 GEI  H83  C39  C40  120.88  3.000
 GEI  H83  C39  C38  120.53  3.000
 GEI  C40  C39  C38  118.59  3.000
 GEI  H84  C40  C39  118.99  3.000
 GEI  H84  C40  C35  119.69  3.000
 GEI  C39  C40  C35  121.32  3.000
 GEI  H44  C9   H45  106.96  3.000
 GEI  H44  C9   H43  108.31  3.000
 GEI  H45  C9   H43  107.49  3.000
 GEI  H44  C9   C4   113.62  3.000
 GEI  H45  C9   C4   111.00  3.000
 GEI  H43  C9   C4   109.24  3.000
 GEI  C26  C23  C25  110.17  3.000
 GEI  C26  C23  O14  111.41  3.000
 GEI  C25  C23  O14  111.91  3.000
 GEI  O14  C23  C24  104.42  3.000
 GEI  C26  C23  C24  109.25  3.000
 GEI  C25  C23  C24  109.50  3.000
 GEI  H48  C10  H46  106.70  3.000
 GEI  H48  C10  H47  108.15  3.000
 GEI  H46  C10  H47  108.42  3.000
 GEI  H48  C10  C2   111.73  3.000
 GEI  H46  C10  C2   111.77  3.000
 GEI  H47  C10  C2   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
 GEI  CONST_01  C29  C30  C31  C11     0.00   0.0  0
 GEI  CONST_02  N3   C2   C1   C11   180.00   0.0  0
 GEI  CONST_03  C5   C6   C1   C11   180.00   0.0  0
 GEI  CONST_04  C29  C28  C27  C11     0.00   0.0  0
 GEI  CONST_05  C30  C31  C11  C27     0.00   0.0  0
 GEI  CONST_08  C30  C29  C28  C27     0.00   0.0  0
 GEI  CONST_09  C4   N3   C2   C1      0.00   0.0  0
 GEI  CONST_10  C30  C31  C11  C1    180.00   0.0  0
 GEI  CONST_11  C28  C27  C11  C1    180.00   0.0  0
 GEI  CONST_12  C4   C5   C6   C1      0.00   0.0  0
 GEI  CONST_13  C5   C4   N3   C2      0.00   0.0  0
 GEI  CONST_15  C5   C6   C1   C2      0.00   0.0  0
 GEI  CONST_16  C6   C1   C2   N3      0.00   0.0  0
 GEI  CONST_17  C6   C5   C4   N3      0.00   0.0  0
 GEI  CONST_19  C31  C30  C29  C28     0.00   0.0  0
 GEI  CONST_20  C31  C11  C27  C28     0.00   0.0  0
 GEI  CONST_21  C38  C39  C40  C35     0.00   0.0  0
 GEI  CONST_22  C38  C37  C36  C35     0.00   0.0  0
 GEI  CONST_23  C39  C38  C37  C36     0.00   0.0  0
 GEI  CONST_24  C39  C40  C35  C36     0.00   0.0  0
 GEI  CONST_25  C40  C39  C38  C37     0.00   0.0  0
 GEI  CONST_26  C40  C35  C36  C37     0.00   0.0  0
 GEI  CONST_27  N7   C6   C1   C11     0.00   0.0  0
 GEI  CONST_28  N7   C6   C1   C2    180.00   0.0  0
 GEI  CONST_29  N7   C6   C5   C4    180.00   0.0  0
 GEI  CONST_30  C10  C2   C1   C11     0.00   0.0  0
 GEI  CONST_31  C39  C40  C35  C34   180.00   0.0  0
 GEI  CONST_32  C37  C36  C35  C34   180.00   0.0  0
 GEI  CONST_33  O32  C29  C28  C27   180.00   0.0  0
 GEI  CONST_34  C8   C5   C6   C1    180.00   0.0  0
 GEI  CONST_35  C9   C4   N3   C2    180.00   0.0  0
 GEI  CONST_36  C8   C5   C4   N3    180.00   0.0  0
 GEI  CONST_37  C10  C2   N3   C4    180.00   0.0  0
 GEI  CONST_38  C10  C2   C1   C6    180.00   0.0  0
 GEI  CONST_39  C9   C4   C5   C6    180.00   0.0  0
 GEI  CONST_40  C8   C5   C6   N7      0.00   0.0  0
 GEI  CONST_41  O32  C29  C30  C31   180.00   0.0  0
 GEI  CONST_42  F41  C38  C37  C36   180.00   0.0  0
 GEI  CONST_43  F41  C38  C39  C40   180.00   0.0  0
 GEI  CONST_44  H75  C30  C31  C11   180.00   0.0  0
 GEI  CONST_45  H74  C28  C27  C11   180.00   0.0  0
 GEI  CONST_46  H76  C31  C11  C27   180.00   0.0  0
 GEI  CONST_47  H76  C31  C11  C1      0.00   0.0  0
 GEI  CONST_48  H73  C27  C11  C1      0.00   0.0  0
 GEI  CONST_49  H75  C30  C29  C28   180.00   0.0  0
 GEI  CONST_50  H76  C31  C30  C29   180.00   0.0  0
 GEI  CONST_51  H73  C27  C28  C29   180.00   0.0  0
 GEI  CONST_52  H74  C28  C29  C30   180.00   0.0  0
 GEI  CONST_53  H73  C27  C11  C31   180.00   0.0  0
 GEI  CONST_54  H83  C39  C40  C35   180.00   0.0  0
 GEI  CONST_55  H82  C37  C36  C35   180.00   0.0  0
 GEI  CONST_56  H84  C40  C35  C36   180.00   0.0  0
 GEI  CONST_57  H83  C39  C38  C37   180.00   0.0  0
 GEI  CONST_58  H84  C40  C39  C38   180.00   0.0  0
 GEI  CONST_59  H81  C36  C37  C38   180.00   0.0  0
 GEI  CONST_60  H82  C37  C38  C39   180.00   0.0  0
 GEI  CONST_61  H81  C36  C35  C40   180.00   0.0  0
 GEI  Var_01    N7   C20  C19  C18   -56.90  30.0  1
 GEI  Var_02    N7   C16  C17  C18    53.70  30.0  1
 GEI  Var_03    C20  C19  C18  C17    53.02  30.0  1
 GEI  Var_04    C20  N7   C16  C17   -57.17  30.0  1
 GEI  Var_05    C6   N7   C16  C17   153.68  30.0  1
 GEI  Var_06    C19  C20  N7   C16    58.57  30.0  1
 GEI  Var_07    C1   C6   N7   C16   104.25  30.0  1
 GEI  Var_08    C5   C6   N7   C16   -77.10  30.0  1
 GEI  Var_09    C19  C18  C17  C16   -51.36  30.0  1
 GEI  Var_10    C6   N7   C20  C19  -153.32  30.0  1
 GEI  Var_11    C1   C6   N7   C20   -42.63  30.0  1
 GEI  Var_12    C5   C6   N7   C20   136.02  30.0  1
 GEI  Var_13    C21  C18  C17  C16  -170.38  30.0  1
 GEI  Var_14    C22  C18  C17  C16    70.10  30.0  1
 GEI  Var_15    C21  C18  C19  C20   172.05  30.0  1
 GEI  Var_16    C22  C18  C19  C20   -68.33  30.0  1
 GEI  Var_17    H56  C20  C19  C18    67.33  30.0  1
 GEI  Var_18    H57  C20  C19  C18  -176.28  30.0  1
 GEI  Var_19    H50  C16  C17  C18   -69.07  30.0  1
 GEI  Var_20    H51  C16  C17  C18   173.88  30.0  1
 GEI  Var_21    H54  C19  C18  C17   -68.33  30.0  1
 GEI  Var_22    H55  C19  C18  C17   174.58  30.0  1
 GEI  Var_23    H56  C20  N7   C16   -63.34  30.0  1
 GEI  Var_24    H57  C20  N7   C16   178.42  30.0  1
 GEI  Var_25    H52  C17  C18  C19    69.53  30.0  1
 GEI  Var_26    H53  C17  C18  C19  -173.88  30.0  1
 GEI  Var_27    H50  C16  N7   C20    65.29  30.0  1
 GEI  Var_28    H51  C16  N7   C20  -177.84  30.0  1
 GEI  Var_29    H56  C20  N7   C6     84.77  30.0  1
 GEI  Var_30    H57  C20  N7   C6    -33.46  30.0  1
 GEI  Var_31    H50  C16  N7   C6    -83.86  30.0  1
 GEI  Var_32    H51  C16  N7   C6     33.01  30.0  1
 GEI  Var_33    H54  C19  C20  N7     64.51  30.0  1
 GEI  Var_34    H55  C19  C20  N7   -179.10  30.0  1
 GEI  Var_35    H52  C17  C16  N7    -67.37  30.0  1
 GEI  Var_36    H53  C17  C16  N7    176.64  30.0  1
 GEI  Var_37    C30  C29  O32  C33  -178.06  30.0  1
 GEI  Var_38    C28  C29  O32  C33     1.86  30.0  1
 GEI  Var_39    C40  C35  C34  C33    94.27  30.0  2
 GEI  Var_40    C36  C35  C34  C33   -84.10  30.0  2
 GEI  Var_41    H58  C21  C18  C17   -60.49  30.0  3
 GEI  Var_42    H60  C21  C18  C17    59.53  30.0  3
 GEI  Var_43    H59  C21  C18  C17   179.62  30.0  3
 GEI  Var_44    H61  C22  C18  C17    61.43  30.0  3
 GEI  Var_45    H63  C22  C18  C17  -179.27  30.0  3
 GEI  Var_46    H62  C22  C18  C17   -58.79  30.0  3
 GEI  Var_47    H58  C21  C18  C19  -178.59  30.0  3
 GEI  Var_48    H60  C21  C18  C19   -58.58  30.0  3
 GEI  Var_49    H59  C21  C18  C19    61.51  30.0  3
 GEI  Var_50    H61  C22  C18  C19  -178.83  30.0  3
 GEI  Var_51    H63  C22  C18  C19   -59.52  30.0  3
 GEI  Var_52    H62  C22  C18  C19    60.95  30.0  3
 GEI  Var_53    H54  C19  C18  C21    50.70  30.0  1
 GEI  Var_54    H55  C19  C18  C21   -66.39  30.0  1
 GEI  Var_55    H52  C17  C18  C21   -49.48  30.0  1
 GEI  Var_56    H53  C17  C18  C21    67.10  30.0  1
 GEI  Var_57    H54  C19  C18  C22   170.32  30.0  1
 GEI  Var_58    H55  C19  C18  C22    53.23  30.0  1
 GEI  Var_59    H52  C17  C18  C22  -169.00  30.0  1
 GEI  Var_60    H53  C17  C18  C22   -52.41  30.0  1
 GEI  Var_61    H47  C10  C2   C1   -174.35  30.0  2
 GEI  Var_62    H46  C10  C2   C1    -53.90  30.0  2
 GEI  Var_63    H48  C10  C2   C1     65.58  30.0  2
 GEI  Var_64    H47  C10  C2   N3      3.77  30.0  2
 GEI  Var_65    H46  C10  C2   N3    124.22  30.0  2
 GEI  Var_66    H48  C10  C2   N3   -116.30  30.0  2
 GEI  Var_67    H43  C9   C4   N3    -25.17  30.0  2
 GEI  Var_68    H45  C9   C4   N3     93.19  30.0  2
 GEI  Var_69    H44  C9   C4   N3   -146.22  30.0  2
 GEI  Var_70    H43  C9   C4   C5    156.11  30.0  2
 GEI  Var_71    H45  C9   C4   C5    -85.53  30.0  2
 GEI  Var_72    H44  C9   C4   C5     35.06  30.0  2
 GEI  Var_73    H80  C34  C35  C36    35.36  30.0  2
 GEI  Var_74    H79  C34  C35  C36   152.94  30.0  2
 GEI  Var_75    H80  C34  C35  C40  -146.27  30.0  2
 GEI  Var_76    H79  C34  C35  C40   -28.69  30.0  2
 GEI  Var_77    C29  O32  C33  C34   173.39  30.0  1
 GEI  Var_78    C35  C34  C33  O32   -64.47  30.0  1
 GEI  Var_79    H61  C22  C18  C21   -58.65  30.0  3
 GEI  Var_80    H63  C22  C18  C21    60.65  30.0  3
 GEI  Var_81    H62  C22  C18  C21  -178.87  30.0  3
 GEI  Var_82    H58  C21  C18  C22    60.35  30.0  3
 GEI  Var_83    H60  C21  C18  C22  -179.63  30.0  3
 GEI  Var_84    H59  C21  C18  C22   -59.54  30.0  3
 GEI  Var_85    H77  C33  O32  C29   -66.11  30.0  3
 GEI  Var_86    H78  C33  O32  C29    53.12  30.0  3
 GEI  Var_87    H77  C33  C34  C35   174.78  30.0  3
 GEI  Var_88    H78  C33  C34  C35    56.38  30.0  3
 GEI  Var_89    C8   O14  C23  C24  -179.79  30.0  3
 GEI  Var_90    C25  C23  O14  C8    -61.43  30.0  2
 GEI  Var_91    C26  C23  O14  C8     62.41  30.0  2
 GEI  Var_92    H68  C25  C23  C24  -179.45  30.0  3
 GEI  Var_93    H67  C25  C23  C24   -60.02  30.0  3
 GEI  Var_94    H69  C25  C23  C24    59.57  30.0  3
 GEI  Var_95    H70  C26  C23  C24   177.07  30.0  3
 GEI  Var_96    H71  C26  C23  C24   -61.67  30.0  3
 GEI  Var_97    H72  C26  C23  C24    57.79  30.0  3
 GEI  Var_98    H65  C24  C23  O14   -60.31  30.0  3
 GEI  Var_99    H64  C24  C23  O14    60.19  30.0  3
 GEI  Var_100   H66  C24  C23  O14   179.88  30.0  3
 GEI  Var_101   H68  C25  C23  O14    65.26  30.0  3
 GEI  Var_102   H67  C25  C23  O14  -175.31  30.0  3
 GEI  Var_103   H69  C25  C23  O14   -55.72  30.0  3
 GEI  Var_104   H70  C26  C23  O14   -68.09  30.0  3
 GEI  Var_105   H71  C26  C23  O14    53.18  30.0  3
 GEI  Var_106   H72  C26  C23  O14   172.64  30.0  3
 GEI  Var_107   H65  C24  C23  C25   179.70  30.0  3
 GEI  Var_108   H64  C24  C23  C25   -59.80  30.0  3
 GEI  Var_109   H66  C24  C23  C25    59.89  30.0  3
 GEI  Var_110   H70  C26  C23  C25    56.74  30.0  3
 GEI  Var_111   H71  C26  C23  C25   178.00  30.0  3
 GEI  Var_112   H72  C26  C23  C25   -62.54  30.0  3
 GEI  Var_113   H65  C24  C23  C26    58.97  30.0  3
 GEI  Var_114   H64  C24  C23  C26   179.47  30.0  3
 GEI  Var_115   H66  C24  C23  C26   -60.85  30.0  3
 GEI  Var_116   H68  C25  C23  C26   -59.27  30.0  3
 GEI  Var_117   H67  C25  C23  C26    60.16  30.0  3
 GEI  Var_118   H69  C25  C23  C26   179.74  30.0  3
 GEI  Var_119   H80  C34  C33  O32   174.41  30.0  1
 GEI  Var_120   H79  C34  C33  O32    59.12  30.0  1

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
 GEI  chir_01  C8  O14  C5  C12  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
 GEI  plan-1  C11  0.020
 GEI  plan-1  C1   0.020
 GEI  plan-1  C2   0.020
 GEI  plan-1  N3   0.020
 GEI  plan-1  C4   0.020
 GEI  plan-1  C5   0.020
 GEI  plan-1  C6   0.020
 GEI  plan-1  N7   0.020
 GEI  plan-1  C8   0.020
 GEI  plan-1  C9   0.020
 GEI  plan-1  C10  0.020
 GEI  plan-2  C11  0.020
 GEI  plan-2  C27  0.020
 GEI  plan-2  C1   0.020
 GEI  plan-2  C28  0.020
 GEI  plan-2  C29  0.020
 GEI  plan-2  C30  0.020
 GEI  plan-2  C31  0.020
 GEI  plan-2  O32  0.020
 GEI  plan-2  H73  0.020
 GEI  plan-2  H74  0.020
 GEI  plan-2  H75  0.020
 GEI  plan-2  H76  0.020
 GEI  plan-3  C34  0.020
 GEI  plan-3  C35  0.020
 GEI  plan-3  C36  0.020
 GEI  plan-3  C37  0.020
 GEI  plan-3  C38  0.020
 GEI  plan-3  C39  0.020
 GEI  plan-3  C40  0.020
 GEI  plan-3  F41  0.020
 GEI  plan-3  H81  0.020
 GEI  plan-3  H82  0.020
 GEI  plan-3  H83  0.020
 GEI  plan-3  H84  0.020
 GEI  plan-4  C12  0.020
 GEI  plan-4  C8   0.020
 GEI  plan-4  O13  0.020
 GEI  plan-4  O15  0.020

