# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 21 10:52:16 2020
#   Inital geometry file: a 196 line input string
#   Ligand name: (1R,5S)-N-cyclopropyl-7-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}-N-(2,3-dimethylbenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(Cl)c(OCCOc2ccc(cc2)C3=C([C@H]4CNC[C@@H](C3)N4)C(=O)N(Cc5cccc(C)c5C)C6CC6)c(Cl)c1
#
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
 A7T  A7T  (1R,5S)-N-cyclopropyl-7-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}-N-(2,3-dimethylbenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide  ligand  82  43  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_A7T
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
 A7T  O26   O   O     0  -0.495   3.7214   0.7479   2.6279
 A7T  C23   C   C     0   0.502   3.9810   0.8996   1.4392
 A7T  N27   N   NT    0  -0.460   4.2331  -0.1495   0.6196
 A7T  C32   C   CH2   0  -0.388   4.2266  -1.4825   1.1847
 A7T  C36   C   CR6   0   0.084   2.9161  -2.2272   1.0768
 A7T  C38   C   CR16  0  -0.300   1.7991  -1.6455   0.4935
 A7T  C41   C   CR16  0  -0.256   0.6025  -2.3431   0.4272
 A7T  C42   C   CR16  0  -0.314   0.5285  -3.6297   0.9327
 A7T  C39   C   CR6   0   0.075   1.6396  -4.2404   1.5119
 A7T  C43   C   CH3   0  -0.749   1.5079  -5.6420   2.0408
 A7T  C37   C   CR6   0   0.016   2.8460  -3.5322   1.5892
 A7T  C40   C   CH3   0  -0.762   4.0702  -4.1408   2.2160
 A7T  C31   C   CH1   0  -0.079   4.6007   0.0104  -0.7628
 A7T  C35   C   CH2   0  -0.504   4.4371  -1.0866  -1.7595
 A7T  C34   C   CH2   0  -0.507   5.8153  -0.6417  -1.3458
 A7T  C21   C   C     0  -0.074   4.0987   2.2812   0.8816
 A7T  C24   C   CH1   0  -0.207   5.3670   3.0300   1.2380
 A7T  N28   N   NH1   0  -0.568   5.1709   4.4702   1.2420
 A7T  C29   C   CH2   0  -0.277   6.4819   2.7122   0.2406
 A7T  N33   N   NH1   0  -0.589   6.0672   3.1501  -1.0757
 A7T  C30   C   CH2   0  -0.274   5.7623   4.5680  -1.0902
 A7T  C25   C   CH1   0  -0.141   4.6790   4.8886  -0.0662
 A7T  C22   C   CH2   0  -0.495   3.3190   4.2541  -0.3915
 A7T  C20   C   C     0   0.074   3.1441   2.8648   0.1562
 A7T  C19   C   CR6   0  -0.007   1.8544   2.2017  -0.1334
 A7T  C17   C   CR16  0  -0.261   0.9857   1.8448   0.9005
 A7T  C15   C   CR16  0  -0.328  -0.2235   1.2305   0.6397
 A7T  C18   C   CR16  0  -0.275   1.4523   1.9431  -1.4395
 A7T  C16   C   CR16  0  -0.367   0.2437   1.3170  -1.7197
 A7T  C14   C   CR6   0   0.383  -0.5980   0.9482  -0.6739
 A7T  O13   O   O2    0  -0.467  -1.7719   0.3072  -0.8252
 A7T  C12   C   CH2   0  -0.225  -2.2561   0.0299  -2.1213
 A7T  C8    C   CH2   0  -0.186  -3.5036  -0.7976  -1.9739
 A7T  O5    O   O2    0  -0.466  -4.4757  -0.0344  -1.2593
 A7T  C3    C   CR6   0   0.466  -5.5063  -0.7387  -0.7538
 A7T  C6    C   CR6   0  -0.128  -5.4308  -1.3406   0.4984
 A7T  CL9   CL  CL    0  -0.083  -3.9650  -1.1963   1.3982
 A7T  C10   C   CR16  0  -0.268  -6.5055  -2.0292   1.0392
 A7T  C7    C   CR6   0   0.075  -7.6956  -2.1436   0.3310
 A7T  C11   C   CH3   0  -0.722  -8.8669  -2.8845   0.9047
 A7T  C4    C   CR16  0  -0.257  -7.7857  -1.5514  -0.9263
 A7T  C2    C   CR6   0  -0.132  -6.7030  -0.8723  -1.4548
 A7T  CL1   CL  CL    0  -0.094  -6.8236  -0.1402  -3.0144
 A7T  H32   H   HCH2  0   0.263   5.0179  -2.0649   0.7056
 A7T  H32A  H   HCH2  0   0.280   4.5200  -1.4128   2.2328
 A7T  H38   H   HCR6  0   0.257   1.8583  -0.6429   0.0935
 A7T  H41   H   HCR6  0   0.248  -0.2741  -1.8794  -0.0070
 A7T  H42   H   HCR6  0   0.240  -0.4067  -4.1753   0.8822
 A7T  H43   H   HCH3  0   0.244   2.1864  -6.3341   1.5389
 A7T  H43A  H   HCH3  0   0.244   1.7248  -5.7010   3.1087
 A7T  H43B  H   HCH3  0   0.249   0.4946  -6.0134   1.8934
 A7T  H40   H   HCH3  0   0.248   4.4234  -3.5467   3.0619
 A7T  H40A  H   HCH3  0   0.264   3.8955  -5.1479   2.5850
 A7T  H40B  H   HCH3  0   0.246   4.8998  -4.1987   1.5074
 A7T  H31   H   HCH1  0   0.304   4.4089   1.0084  -1.1292
 A7T  H35   H   HCH2  0   0.258   4.1084  -2.0616  -1.4229
 A7T  H35A  H   HCH2  0   0.261   4.0683  -0.8158  -2.7405
 A7T  H34   H   HCH2  0   0.259   6.4090  -0.0524  -2.0329
 A7T  H34A  H   HCH2  0   0.256   6.3950  -1.3185  -0.7305
 A7T  H24   H   HCH1  0   0.258   5.6971   2.7259   2.2355
 A7T  HN28  H   HNH1  0   0.350   4.4904   4.7119   1.9534
 A7T  H29   H   HCH2  0   0.211   7.4003   3.2072   0.5930
 A7T  H29A  H   HCH2  0   0.245   6.6774   1.6384   0.2202
 A7T  HN33  H   HNH1  0   0.353   6.7872   2.9429  -1.7541
 A7T  H30   H   HCH2  0   0.198   6.6379   5.1952  -0.8571
 A7T  H30A  H   HCH2  0   0.230   5.4179   4.8501  -2.0872
 A7T  H25   H   HCH1  0   0.244   4.5579   5.9744  -0.0534
 A7T  H22   H   HCH2  0   0.250   2.5129   4.8825   0.0037
 A7T  H22A  H   HCH2  0   0.246   3.1623   4.2320  -1.4754
 A7T  H17   H   HCR6  0   0.250   1.2619   2.0522   1.9259
 A7T  H15   H   HCR6  0   0.257  -0.8843   0.9518   1.4513
 A7T  H18   H   HCR6  0   0.250   2.0967   2.2169  -2.2664
 A7T  H16   H   HCR6  0   0.278  -0.0170   1.1248  -2.7517
 A7T  H12   H   HCH2  0   0.242  -2.4618   0.9562  -2.6700
 A7T  H12A  H   HCH2  0   0.240  -1.5388  -0.5548  -2.7071
 A7T  H8    H   HCH2  0   0.244  -3.8773  -1.0584  -2.9684
 A7T  H8A   H   HCH2  0   0.237  -3.2756  -1.7272  -1.4441
 A7T  H10   H   HCR6  0   0.280  -6.4111  -2.4793   2.0187
 A7T  H11   H   HCH3  0   0.254  -9.7444  -2.2407   0.9718
 A7T  H11A  H   HCH3  0   0.255  -9.1383  -3.7360   0.2793
 A7T  H11B  H   HCH3  0   0.251  -8.6491  -3.2610   1.9025
 A7T  H4    H   HCR6  0   0.280  -8.7020  -1.6227  -1.4984

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
 A7T  C23  O26   double    1.226  0.020  1.226
 A7T  N27  C23   single    1.355  0.020  1.355
 A7T  C23  C21   single    1.494  0.020  1.494
 A7T  C31  N27   single    1.439  0.020  1.439
 A7T  C32  N27   single    1.448  0.020  1.448
 A7T  C32  C36   single    1.511  0.020  1.511
 A7T  C32  H32   single    0.970  0.020  1.090
 A7T  C32  H32A  single    0.970  0.020  1.090
 A7T  C37  C36   aromatic  1.404  0.020  1.404
 A7T  C36  C38   aromatic  1.388  0.020  1.388
 A7T  C38  C41   aromatic  1.387  0.020  1.387
 A7T  C38  H38   single    0.930  0.020  1.080
 A7T  C42  C41   aromatic  1.384  0.020  1.384
 A7T  C41  H41   single    0.930  0.020  1.080
 A7T  C39  C42   aromatic  1.394  0.020  1.394
 A7T  C42  H42   single    0.930  0.020  1.080
 A7T  C37  C39   aromatic  1.401  0.020  1.401
 A7T  C43  C39   single    1.504  0.020  1.504
 A7T  C43  H43   single    0.970  0.020  1.090
 A7T  C43  H43A  single    0.970  0.020  1.090
 A7T  C43  H43B  single    0.970  0.020  1.090
 A7T  C40  C37   single    1.504  0.020  1.504
 A7T  C40  H40   single    0.970  0.020  1.090
 A7T  C40  H40A  single    0.970  0.020  1.090
 A7T  C40  H40B  single    0.970  0.020  1.090
 A7T  C31  C34   single    1.497  0.020  1.497
 A7T  C31  C35   single    1.491  0.020  1.491
 A7T  C31  H31   single    0.970  0.020  1.090
 A7T  C34  C35   single    1.506  0.020  1.506
 A7T  C35  H35   single    0.970  0.020  1.090
 A7T  C35  H35A  single    0.970  0.020  1.090
 A7T  C34  H34   single    0.970  0.020  1.090
 A7T  C34  H34A  single    0.970  0.020  1.090
 A7T  C20  C21   double    1.333  0.020  1.333
 A7T  C21  C24   single    1.515  0.020  1.515
 A7T  C24  N28   single    1.453  0.020  1.453
 A7T  C24  C29   single    1.529  0.020  1.529
 A7T  C24  H24   single    0.970  0.020  1.090
 A7T  C25  N28   single    1.459  0.020  1.459
 A7T  N28  HN28  single    0.890  0.020  1.040
 A7T  N33  C29   single    1.448  0.020  1.448
 A7T  C29  H29   single    0.970  0.020  1.090
 A7T  C29  H29A  single    0.970  0.020  1.090
 A7T  C30  N33   single    1.450  0.020  1.450
 A7T  N33  HN33  single    0.890  0.020  1.040
 A7T  C25  C30   single    1.525  0.020  1.525
 A7T  C30  H30   single    0.970  0.020  1.090
 A7T  C30  H30A  single    0.970  0.020  1.090
 A7T  C22  C25   single    1.536  0.020  1.536
 A7T  C25  H25   single    0.970  0.020  1.090
 A7T  C20  C22   single    1.504  0.020  1.504
 A7T  C22  H22   single    0.970  0.020  1.090
 A7T  C22  H22A  single    0.970  0.020  1.090
 A7T  C19  C20   single    1.479  0.020  1.479
 A7T  C18  C19   aromatic  1.391  0.020  1.391
 A7T  C17  C19   aromatic  1.397  0.020  1.397
 A7T  C15  C17   aromatic  1.381  0.020  1.381
 A7T  C17  H17   single    0.930  0.020  1.080
 A7T  C14  C15   aromatic  1.395  0.020  1.395
 A7T  C15  H15   single    0.930  0.020  1.080
 A7T  C16  C18   aromatic  1.390  0.020  1.390
 A7T  C18  H18   single    0.930  0.020  1.080
 A7T  C14  C16   aromatic  1.392  0.020  1.392
 A7T  C16  H16   single    0.930  0.020  1.080
 A7T  O13  C14   single    1.346  0.020  1.346
 A7T  C12  O13   single    1.411  0.020  1.411
 A7T  C8   C12   single    1.504  0.020  1.504
 A7T  C12  H12   single    0.970  0.020  1.090
 A7T  C12  H12A  single    0.970  0.020  1.090
 A7T  C8   O5    single    1.428  0.020  1.428
 A7T  C8   H8    single    0.970  0.020  1.090
 A7T  C8   H8A   single    0.970  0.020  1.090
 A7T  O5   C3    single    1.347  0.020  1.347
 A7T  C2   C3    aromatic  1.393  0.020  1.393
 A7T  C3   C6    aromatic  1.391  0.020  1.391
 A7T  C6   C10   aromatic  1.386  0.020  1.386
 A7T  C6   CL9   single    1.726  0.020  1.726
 A7T  C7   C10   aromatic  1.390  0.020  1.390
 A7T  C10  H10   single    0.930  0.020  1.080
 A7T  C4   C7    aromatic  1.393  0.020  1.393
 A7T  C11  C7    single    1.500  0.020  1.500
 A7T  C11  H11   single    0.970  0.020  1.090
 A7T  C11  H11A  single    0.970  0.020  1.090
 A7T  C11  H11B  single    0.970  0.020  1.090
 A7T  C2   C4    aromatic  1.383  0.020  1.383
 A7T  C4   H4    single    0.930  0.020  1.080
 A7T  CL1  C2    single    1.727  0.020  1.727

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
 A7T  C21   C23  N27   118.39  3.000
 A7T  C21   C23  O26   119.53  3.000
 A7T  N27   C23  O26   122.00  3.000
 A7T  C31   N27  C32   118.57  3.000
 A7T  C32   N27  C23   118.43  3.000
 A7T  C31   N27  C23   122.85  3.000
 A7T  H32A  C32  H32   105.10  3.000
 A7T  H32A  C32  C36   109.47  3.000
 A7T  H32   C32  C36   109.51  3.000
 A7T  H32A  C32  N27   108.36  3.000
 A7T  H32   C32  N27   108.44  3.000
 A7T  C36   C32  N27   115.45  3.000
 A7T  C37   C36  C38   120.19  3.000
 A7T  C38   C36  C32   121.43  3.000
 A7T  C37   C36  C32   118.39  3.000
 A7T  H38   C38  C41   119.75  3.000
 A7T  H38   C38  C36   120.00  3.000
 A7T  C41   C38  C36   120.25  3.000
 A7T  H41   C41  C42   120.09  3.000
 A7T  H41   C41  C38   120.15  3.000
 A7T  C42   C41  C38   119.75  3.000
 A7T  H42   C42  C39   119.12  3.000
 A7T  H42   C42  C41   119.80  3.000
 A7T  C39   C42  C41   121.09  3.000
 A7T  C37   C39  C43   121.81  3.000
 A7T  C43   C39  C42   118.99  3.000
 A7T  C37   C39  C42   119.20  3.000
 A7T  H43B  C43  H43A  107.39  3.000
 A7T  H43B  C43  H43   107.45  3.000
 A7T  H43A  C43  H43   106.99  3.000
 A7T  H43B  C43  C39   110.59  3.000
 A7T  H43A  C43  C39   112.15  3.000
 A7T  H43   C43  C39   112.02  3.000
 A7T  C40   C37  C39   121.28  3.000
 A7T  C40   C37  C36   119.19  3.000
 A7T  C39   C37  C36   119.53  3.000
 A7T  H40B  C40  H40A  107.05  3.000
 A7T  H40B  C40  H40   106.59  3.000
 A7T  H40A  C40  H40   107.04  3.000
 A7T  H40B  C40  C37   111.67  3.000
 A7T  H40A  C40  C37   112.69  3.000
 A7T  H40   C40  C37   111.46  3.000
 A7T  H31   C31  C34   114.48  3.000
 A7T  H31   C31  C35   115.68  3.000
 A7T  C34   C31  C35    60.54  3.000
 A7T  H31   C31  N27   112.52  3.000
 A7T  C35   C31  N27   122.16  3.000
 A7T  C34   C31  N27   122.20  3.000
 A7T  H35A  C35  H35   113.81  3.000
 A7T  H35A  C35  C34   119.13  3.000
 A7T  H35   C35  C34   117.29  3.000
 A7T  H35A  C35  C31   117.33  3.000
 A7T  H35   C35  C31   119.21  3.000
 A7T  C34   C35  C31    59.91  3.000
 A7T  H34A  C34  H34   114.03  3.000
 A7T  H34A  C34  C35   117.47  3.000
 A7T  H34   C34  C35   119.23  3.000
 A7T  H34A  C34  C31   119.03  3.000
 A7T  H34   C34  C31   117.07  3.000
 A7T  C35   C34  C31    59.55  3.000
 A7T  C20   C21  C24   120.72  3.000
 A7T  C24   C21  C23   115.78  3.000
 A7T  C20   C21  C23   123.45  3.000
 A7T  H24   C24  C29   108.48  3.000
 A7T  H24   C24  N28   108.28  3.000
 A7T  C29   C24  N28   107.82  3.000
 A7T  H24   C24  C21   109.25  3.000
 A7T  C29   C24  C21   110.74  3.000
 A7T  N28   C24  C21   112.17  3.000
 A7T  HN28  N28  C25   109.54  3.000
 A7T  HN28  N28  C24   109.19  3.000
 A7T  C25   N28  C24   109.10  3.000
 A7T  H29A  C29  H29   107.38  3.000
 A7T  H29A  C29  N33   109.38  3.000
 A7T  H29   C29  N33   113.20  3.000
 A7T  H29A  C29  C24   110.31  3.000
 A7T  H29   C29  C24   107.81  3.000
 A7T  N33   C29  C24   108.74  3.000
 A7T  HN33  N33  C30   110.08  3.000
 A7T  HN33  N33  C29   110.13  3.000
 A7T  C30   N33  C29   111.41  3.000
 A7T  H30A  C30  H30   107.26  3.000
 A7T  H30A  C30  C25   109.56  3.000
 A7T  H30   C30  C25   107.62  3.000
 A7T  H30A  C30  N33   109.15  3.000
 A7T  H30   C30  N33   112.79  3.000
 A7T  C25   C30  N33   110.37  3.000
 A7T  H25   C25  C22   108.36  3.000
 A7T  H25   C25  C30   107.19  3.000
 A7T  C22   C25  C30   113.58  3.000
 A7T  H25   C25  N28   108.17  3.000
 A7T  C22   C25  N28   111.72  3.000
 A7T  C30   C25  N28   107.60  3.000
 A7T  H22A  C22  H22   105.26  3.000
 A7T  H22A  C22  C20   108.98  3.000
 A7T  H22   C22  C20   108.23  3.000
 A7T  H22A  C22  C25   110.16  3.000
 A7T  H22   C22  C25   109.76  3.000
 A7T  C20   C22  C25   114.06  3.000
 A7T  C19   C20  C22   116.39  3.000
 A7T  C19   C20  C21   122.32  3.000
 A7T  C22   C20  C21   121.29  3.000
 A7T  C18   C19  C17   117.89  3.000
 A7T  C17   C19  C20   120.80  3.000
 A7T  C18   C19  C20   121.29  3.000
 A7T  H17   C17  C15   119.19  3.000
 A7T  H17   C17  C19   119.59  3.000
 A7T  C15   C17  C19   121.23  3.000
 A7T  H15   C15  C14   119.33  3.000
 A7T  H15   C15  C17   120.47  3.000
 A7T  C14   C15  C17   120.19  3.000
 A7T  H18   C18  C16   118.50  3.000
 A7T  H18   C18  C19   119.85  3.000
 A7T  C16   C18  C19   121.64  3.000
 A7T  H16   C16  C14   121.60  3.000
 A7T  H16   C16  C18   118.82  3.000
 A7T  C14   C16  C18   119.58  3.000
 A7T  O13   C14  C16   124.68  3.000
 A7T  O13   C14  C15   115.87  3.000
 A7T  C16   C14  C15   119.44  3.000
 A7T  C12   O13  C14   119.74  3.000
 A7T  H12A  C12  H12   107.83  3.000
 A7T  H12A  C12  C8    107.57  3.000
 A7T  H12   C12  C8    111.00  3.000
 A7T  H12A  C12  O13   111.80  3.000
 A7T  H12   C12  O13   110.98  3.000
 A7T  C8    C12  O13   107.62  3.000
 A7T  H8A   C8   H8    107.99  3.000
 A7T  H8A   C8   O5    110.72  3.000
 A7T  H8    C8   O5    110.47  3.000
 A7T  H8A   C8   C12   110.01  3.000
 A7T  H8    C8   C12   108.99  3.000
 A7T  O5    C8   C12   108.65  3.000
 A7T  C3    O5   C8    115.43  3.000
 A7T  C2    C3   C6    117.25  3.000
 A7T  C6    C3   O5    121.50  3.000
 A7T  C2    C3   O5    121.24  3.000
 A7T  C10   C6   CL9   119.77  3.000
 A7T  CL9   C6   C3    118.63  3.000
 A7T  C10   C6   C3    121.59  3.000
 A7T  H10   C10  C7    120.12  3.000
 A7T  H10   C10  C6    119.48  3.000
 A7T  C7    C10  C6    120.40  3.000
 A7T  C4    C7   C11   120.32  3.000
 A7T  C11   C7   C10   120.96  3.000
 A7T  C4    C7   C10   118.72  3.000
 A7T  H11B  C11  H11A  107.78  3.000
 A7T  H11B  C11  H11   107.99  3.000
 A7T  H11A  C11  H11   107.22  3.000
 A7T  H11B  C11  C7    111.42  3.000
 A7T  H11A  C11  C7    111.13  3.000
 A7T  H11   C11  C7    111.12  3.000
 A7T  H4    C4   C2    119.54  3.000
 A7T  H4    C4   C7    120.25  3.000
 A7T  C2    C4   C7    120.21  3.000
 A7T  CL1   C2   C4    119.90  3.000
 A7T  CL1   C2   C3    118.27  3.000
 A7T  C4    C2   C3    121.82  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
 A7T  CONST_01  C42  C39  C37  C36     0.00   0.0  0
 A7T  CONST_02  C42  C41  C38  C36     0.00   0.0  0
 A7T  CONST_03  C39  C37  C36  C38     0.00   0.0  0
 A7T  CONST_04  C39  C42  C41  C38     0.00   0.0  0
 A7T  CONST_05  C37  C36  C38  C41     0.00   0.0  0
 A7T  CONST_06  C37  C39  C42  C41     0.00   0.0  0
 A7T  CONST_07  C14  C16  C18  C19     0.00   0.0  0
 A7T  CONST_08  C14  C15  C17  C19     0.00   0.0  0
 A7T  CONST_09  C16  C18  C19  C17     0.00   0.0  0
 A7T  CONST_10  C16  C14  C15  C17     0.00   0.0  0
 A7T  CONST_11  C18  C19  C17  C15     0.00   0.0  0
 A7T  CONST_12  C18  C16  C14  C15     0.00   0.0  0
 A7T  CONST_13  C7   C4   C2   C3      0.00   0.0  0
 A7T  CONST_14  C7   C10  C6   C3      0.00   0.0  0
 A7T  CONST_15  C4   C2   C3   C6      0.00   0.0  0
 A7T  CONST_16  C4   C7   C10  C6      0.00   0.0  0
 A7T  CONST_17  C2   C3   C6   C10     0.00   0.0  0
 A7T  CONST_18  C2   C4   C7   C10     0.00   0.0  0
 A7T  CONST_19  C16  C18  C19  C20   180.00   0.0  0
 A7T  CONST_20  C15  C17  C19  C20   180.00   0.0  0
 A7T  CONST_21  C39  C37  C36  C32   180.00   0.0  0
 A7T  CONST_22  C41  C38  C36  C32   180.00   0.0  0
 A7T  CONST_23  C43  C39  C37  C36   180.00   0.0  0
 A7T  CONST_24  C40  C37  C36  C38   180.00   0.0  0
 A7T  CONST_25  C43  C39  C42  C41   180.00   0.0  0
 A7T  CONST_26  C40  C37  C39  C42   180.00   0.0  0
 A7T  CONST_27  O13  C14  C15  C17   180.00   0.0  0
 A7T  CONST_28  O13  C14  C16  C18   180.00   0.0  0
 A7T  CONST_29  C4   C2   C3   O5    180.00   0.0  0
 A7T  CONST_30  C10  C6   C3   O5    180.00   0.0  0
 A7T  CONST_31  CL1  C2   C3   C6    180.00   0.0  0
 A7T  CONST_32  C11  C7   C10  C6    180.00   0.0  0
 A7T  CONST_33  C2   C3   C6   CL9   180.00   0.0  0
 A7T  CONST_34  C7   C10  C6   CL9   180.00   0.0  0
 A7T  CONST_35  CL1  C2   C4   C7    180.00   0.0  0
 A7T  CONST_36  C2   C4   C7   C11   180.00   0.0  0
 A7T  CONST_37  H41  C41  C38  C36   180.00   0.0  0
 A7T  CONST_38  H42  C42  C41  C38   180.00   0.0  0
 A7T  CONST_39  H38  C38  C41  C42   180.00   0.0  0
 A7T  CONST_40  H18  C18  C19  C20     0.00   0.0  0
 A7T  CONST_41  H17  C17  C19  C20     0.00   0.0  0
 A7T  CONST_42  H16  C16  C18  C19   180.00   0.0  0
 A7T  CONST_43  H15  C15  C17  C19   180.00   0.0  0
 A7T  CONST_44  H4   C4   C2   C3    180.00   0.0  0
 A7T  CONST_45  H10  C10  C6   C3    180.00   0.0  0
 A7T  CONST_46  C21  C23  N27  C31     0.00   0.0  0
 A7T  CONST_47  C31  N27  C23  O26   180.00   0.0  0
 A7T  CONST_48  C21  C23  N27  C32   180.00   0.0  0
 A7T  CONST_49  C32  N27  C23  O26     0.00   0.0  0
 A7T  Var_01    C25  C22  C20  C21     1.40  30.0  1
 A7T  Var_02    C18  C19  C20  C21  -119.78  30.0  2
 A7T  Var_03    C22  C20  C21  C24     3.16  30.0  1
 A7T  Var_04    C30  N33  C29  C24    58.01  30.0  3
 A7T  Var_05    C25  C30  N33  C29   -57.38  30.0  3
 A7T  Var_06    C35  C34  C31  N27   111.51  30.0  1
 A7T  Var_07    H35  C35  C34  C31  -109.62  30.0  1
 A7T  Var_08    C20  C21  C23  O26  -102.60  30.0  2
 A7T  Var_09    C34  C31  N27  C23   127.72  30.0  1
 A7T  Var_10    C37  C36  C32  N27   179.18  30.0  2
 A7T  Var_11    C31  N27  C32  C36   -90.15  30.0  3
 A7T  Var_12    C2   C3   O5   C8    -94.39  30.0  2
 A7T  Var_13    H40  C40  C37  C36    59.07  30.0  2
 A7T  Var_14    H43  C43  C39  C42   119.60  30.0  2
 A7T  Var_15    H11  C11  C7   C10   121.99  30.0  2
 A7T  Var_16    C8   C12  O13  C14   174.74  30.0  1
 A7T  Var_17    H8   C8   O5   C3     76.67  30.0  1
 A7T  Var_18    O5   C8   C12  O13    61.72  30.0  2

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
 A7T  chir_02  C24  C21  N28  C29  positiv
 A7T  chir_03  C25  N28  C30  C22  negativ
 A7T  chir_04  C31  N27  C34  C35  both

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
 A7T  plan-1  C32  0.020
 A7T  plan-1  C36  0.020
 A7T  plan-1  C38  0.020
 A7T  plan-1  C41  0.020
 A7T  plan-1  C42  0.020
 A7T  plan-1  C39  0.020
 A7T  plan-1  C43  0.020
 A7T  plan-1  C37  0.020
 A7T  plan-1  C40  0.020
 A7T  plan-1  H38  0.020
 A7T  plan-1  H41  0.020
 A7T  plan-1  H42  0.020
 A7T  plan-2  C20  0.020
 A7T  plan-2  C19  0.020
 A7T  plan-2  C17  0.020
 A7T  plan-2  C15  0.020
 A7T  plan-2  C18  0.020
 A7T  plan-2  C16  0.020
 A7T  plan-2  C14  0.020
 A7T  plan-2  O13  0.020
 A7T  plan-2  H17  0.020
 A7T  plan-2  H15  0.020
 A7T  plan-2  H18  0.020
 A7T  plan-2  H16  0.020
 A7T  plan-3  O5   0.020
 A7T  plan-3  C3   0.020
 A7T  plan-3  C6   0.020
 A7T  plan-3  CL9  0.020
 A7T  plan-3  C10  0.020
 A7T  plan-3  C7   0.020
 A7T  plan-3  C11  0.020
 A7T  plan-3  C4   0.020
 A7T  plan-3  C2   0.020
 A7T  plan-3  CL1  0.020
 A7T  plan-3  H10  0.020
 A7T  plan-3  H4   0.020
 A7T  plan-4  O26  0.020
 A7T  plan-4  C23  0.020
 A7T  plan-4  N27  0.020
 A7T  plan-4  C32  0.020
 A7T  plan-4  C31  0.020
 A7T  plan-4  C21  0.020

