# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jul  7 06:02:10 2020
#   Inital geometry file: a 223 line input string
#   Ligand name: 6,6',7',12'-tetramethoxy-2,2,2',2'-tetramethyltubocuraran-2,2'-diium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2C[C@@H]3c4c(CC[N+]3(C)C)cc(OC)c(OC)c4Oc5ccc(C[C@H]6c7cc(Oc1c2)c(OC)cc7CC[N+]6(C)C)cc5
#
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
 CU9  CU9  6,6',7',12'-tetramethoxy-2,2,2',2'-tetramethyltubocuraran-2,2'-diium  ligand  96  48  .  2021-08-07  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_CU9
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
 CU9  N1    N  NT    1  -0.402  -5.5317   2.8928  -0.7215
 CU9  C2    C  CH2   0  -0.347  -5.7194   2.9210   0.7675
 CU9  C3    C  CH2   0  -0.545  -5.5573   1.5587   1.4188
 CU9  C4    C  CR6   0   0.090  -4.5339   0.6678   0.7716
 CU9  C5    C  CR6   0   0.048  -3.9879   0.9919  -0.4573
 CU9  C6    C  CH1   0  -0.150  -4.1539   2.3552  -1.0611
 CU9  C7    C  CR16  0  -0.423  -4.2290  -0.5613   1.3584
 CU9  C8    C  CR6   0   0.352  -3.4276  -1.4863   0.7060
 CU9  C9    C  CR6   0   0.288  -2.9632  -1.1826  -0.5860
 CU9  C10   C  CR16  0  -0.356  -3.2149   0.0516  -1.1359
 CU9  O11   O  O2    0  -0.518  -2.3874  -2.1479  -1.3601
 CU9  C12   C  CR6   0   0.312  -1.1810  -2.7071  -1.0413
 CU9  C13   C  CR6   0   0.313  -1.1401  -4.1025  -0.9230
 CU9  C14   C  CR16  0  -0.373   0.1008  -4.7050  -0.7686
 CU9  C15   C  CR16  0  -0.333   1.2620  -3.9419  -0.7526
 CU9  C16   C  CR6   0   0.169   1.2319  -2.5570  -0.8507
 CU9  C17   C  CR16  0  -0.384  -0.0241  -1.9556  -0.9827
 CU9  C18   C  CH2   0  -0.597   2.4665  -1.6911  -0.9761
 CU9  C19   C  CH1   0  -0.095   3.3353  -1.4307   0.2809
 CU9  N20   N  NT    1  -0.412   4.4261  -2.5022   0.5165
 CU9  C21   C  CH2   0  -0.350   5.6801  -1.8946   1.0841
 CU9  C22   C  CH2   0  -0.559   6.2490  -0.8405   0.1691
 CU9  C23   C  CR6   0   0.093   5.2510   0.2686   0.0535
 CU9  C24   C  CR6   0  -0.056   3.9093  -0.0270   0.2300
 CU9  C25   C  CR16  0  -0.465   5.6832   1.5838  -0.0905
 CU9  C26   C  CR6   0   0.336   4.7822   2.6322   0.0033
 CU9  C27   C  CR6   0   0.199   3.4355   2.3609   0.2958
 CU9  C28   C  CR6   0   0.305   3.0156   1.0423   0.3947
 CU9  O29   O  O2    0  -0.518   1.7525   0.7103   0.7658
 CU9  C30   C  CR6   0   0.359   0.6385   1.4026   0.3684
 CU9  C31   C  CR16  0  -0.309  -0.3367   1.5922   1.3336
 CU9  C32   C  CR16  0  -0.274  -1.5131   2.2320   0.9901
 CU9  C33   C  CR6   0   0.131  -1.7381   2.6804  -0.3076
 CU9  C34   C  CR16  0  -0.302  -0.7505   2.4660  -1.2620
 CU9  C35   C  CR16  0  -0.303   0.4386   1.8278  -0.9354
 CU9  C36   C  CH2   0  -0.554  -3.0397   3.3520  -0.6416
 CU9  O37   O  O2    0  -0.452  -3.0903  -2.6894   1.1817
 CU9  C38   C  CH3   0  -0.438  -3.5539  -3.0687   2.4626
 CU9  O39   O  O2    0  -0.452  -2.3080  -4.7521  -1.0050
 CU9  O40   O  O2    0  -0.459   5.0976   3.9284  -0.1109
 CU9  C41   C  CH3   0  -0.441   6.4415   4.2685  -0.4000
 CU9  O42   O  O2    0  -0.474   2.5721   3.3873   0.4846
 CU9  C43   C  CH3   0  -0.550  -6.5732   2.0322  -1.3550
 CU9  C44   C  CH3   0  -0.567   3.9210  -3.4749   1.5301
 CU9  C45   C  CH3   0  -0.600   4.8192  -3.2635  -0.7043
 CU9  C46   C  CH3   0  -0.412   2.4903   3.8472   1.8290
 CU9  C47   C  CH3   0  -0.554  -5.7006   4.2728  -1.2567
 CU9  C48   C  CH3   0  -0.438  -2.2993  -6.1598  -0.8735
 CU9  H2    H  HCH2  0   0.309  -5.0073   3.6378   1.1686
 CU9  H2A   H  HCH2  0   0.319  -6.7154   3.3194   0.9536
 CU9  H3    H  HCH2  0   0.299  -5.3142   1.7317   2.4688
 CU9  H3A   H  HCH2  0   0.284  -6.5150   1.0318   1.4196
 CU9  H6    H  HCH1  0   0.323  -4.1426   2.2721  -2.1498
 CU9  H7    H  HCR6  0   0.285  -4.6596  -0.7931   2.3244
 CU9  H10   H  HCR6  0   0.268  -2.8318   0.2732  -2.1245
 CU9  H14   H  HCR6  0   0.288   0.1908  -5.7794  -0.6880
 CU9  H15   H  HCR6  0   0.249   2.1936  -4.4879  -0.6970
 CU9  H17   H  HCR6  0   0.270  -0.0999  -0.8800  -1.0987
 CU9  H18   H  HCH2  0   0.300   3.0868  -2.0464  -1.7983
 CU9  H18A  H  HCH2  0   0.306   2.1314  -0.7151  -1.3209
 CU9  H19   H  HCH1  0   0.325   2.7000  -1.5134   1.1628
 CU9  H21   H  HCH2  0   0.315   5.4237  -1.4614   2.0506
 CU9  H21A  H  HCH2  0   0.316   6.3785  -2.7133   1.2494
 CU9  H22   H  HCH2  0   0.302   7.1645  -0.4695   0.6312
 CU9  H22A  H  HCH2  0   0.288   6.5467  -1.2494  -0.7986
 CU9  H25   H  HCR6  0   0.287   6.7402   1.7645  -0.2343
 CU9  H31   H  HCR6  0   0.267  -0.1695   1.2519   2.3474
 CU9  H32   H  HCR6  0   0.251  -2.2657   2.3875   1.7540
 CU9  H34   H  HCR6  0   0.257  -0.9020   2.8003  -2.2815
 CU9  H35   H  HCR6  0   0.281   1.2004   1.6837  -1.6922
 CU9  H36   H  HCH2  0   0.293  -2.8984   4.0777  -1.4428
 CU9  H36A  H  HCH2  0   0.272  -3.3491   3.9154   0.2387
 CU9  H38   H  HCH3  0   0.263  -3.1596  -4.0642   2.6482
 CU9  H38A  H  HCH3  0   0.232  -3.1917  -2.3928   3.2412
 CU9  H38B  H  HCH3  0   0.232  -4.6454  -3.1064   2.5053
 CU9  H41   H  HCH3  0   0.265   6.4712   5.3509  -0.4921
 CU9  H41A  H  HCH3  0   0.233   7.1192   3.9630   0.4007
 CU9  H41B  H  HCH3  0   0.233   6.7773   3.8225  -1.3390
 CU9  H43   H  HCH3  0   0.298  -7.5530   2.3853  -1.0457
 CU9  H43A  H  HCH3  0   0.300  -6.4775   2.1056  -2.4348
 CU9  H43B  H  HCH3  0   0.304  -6.4461   0.9973  -1.0558
 CU9  H44   H  HCH3  0   0.297   2.9767  -3.8974   1.2042
 CU9  H44A  H  HCH3  0   0.299   4.6519  -4.2703   1.6498
 CU9  H44B  H  HCH3  0   0.302   3.7778  -2.9597   2.4754
 CU9  H45   H  HCH3  0   0.310   5.1448  -2.5955  -1.4946
 CU9  H45A  H  HCH3  0   0.313   5.6374  -3.9274  -0.4372
 CU9  H45B  H  HCH3  0   0.308   3.9927  -3.8631  -1.0625
 CU9  H46   H  HCH3  0   0.243   1.7751   4.6667   1.8416
 CU9  H46A  H  HCH3  0   0.224   2.1342   3.0631   2.5016
 CU9  H46B  H  HCH3  0   0.231   3.4544   4.2111   2.1911
 CU9  H47   H  HCH3  0   0.302  -5.0447   4.9619  -0.7349
 CU9  H47A  H  HCH3  0   0.300  -5.4681   4.2742  -2.3187
 CU9  H47B  H  HCH3  0   0.302  -6.7313   4.5823  -1.1065
 CU9  H48   H  HCH3  0   0.229  -1.7233  -6.6417  -1.6679
 CU9  H48A  H  HCH3  0   0.229  -1.8993  -6.4764   0.0931
 CU9  H48B  H  HCH3  0   0.261  -3.3347  -6.4821  -0.9475

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
 CU9  N1   C2    single    1.501  0.020  1.501
 CU9  N1   C6    single    1.517  0.020  1.517
 CU9  N1   C43   single    1.492  0.020  1.492
 CU9  N1   C47   single    1.490  0.020  1.490
 CU9  C2   C3    single    1.519  0.020  1.519
 CU9  C3   C4    single    1.503  0.020  1.503
 CU9  C4   C5    single    1.383  0.020  1.383
 CU9  C4   C7    aromatic  1.396  0.020  1.396
 CU9  C5   C6    single    1.500  0.020  1.500
 CU9  C5   C10   aromatic  1.394  0.020  1.394
 CU9  C6   C36   single    1.553  0.020  1.553
 CU9  C7   C8    aromatic  1.387  0.020  1.387
 CU9  C8   C9    single    1.406  0.020  1.406
 CU9  C8   O37   single    1.337  0.020  1.337
 CU9  C9   C10   aromatic  1.374  0.020  1.374
 CU9  C9   O11   single    1.365  0.020  1.365
 CU9  O11  C12   single    1.367  0.020  1.367
 CU9  C12  C13   single    1.401  0.020  1.401
 CU9  C12  C17   aromatic  1.381  0.020  1.381
 CU9  C13  C14   aromatic  1.388  0.020  1.388
 CU9  C13  O39   single    1.339  0.020  1.339
 CU9  C14  C15   aromatic  1.390  0.020  1.390
 CU9  C15  C16   single    1.389  0.020  1.389
 CU9  C16  C17   aromatic  1.399  0.020  1.399
 CU9  C16  C18   single    1.513  0.020  1.513
 CU9  C18  C19   single    1.550  0.020  1.550
 CU9  C19  N20   single    1.547  0.020  1.547
 CU9  C19  C24   single    1.517  0.020  1.517
 CU9  N20  C21   single    1.505  0.020  1.505
 CU9  N20  C44   single    1.493  0.020  1.493
 CU9  N20  C45   single    1.491  0.020  1.491
 CU9  C21  C22   single    1.507  0.020  1.507
 CU9  C22  C23   single    1.497  0.020  1.497
 CU9  C23  C24   single    1.385  0.020  1.385
 CU9  C23  C25   aromatic  1.392  0.020  1.392
 CU9  C24  C28   aromatic  1.403  0.020  1.403
 CU9  C25  C26   aromatic  1.386  0.020  1.386
 CU9  C26  C27   aromatic  1.405  0.020  1.405
 CU9  C26  O40   single    1.339  0.020  1.339
 CU9  C27  C28   single    1.387  0.020  1.387
 CU9  C27  O42   single    1.354  0.020  1.354
 CU9  C28  O29   single    1.358  0.020  1.358
 CU9  O29  C30   single    1.370  0.020  1.370
 CU9  C30  C31   aromatic  1.385  0.020  1.385
 CU9  C30  C35   aromatic  1.386  0.020  1.386
 CU9  C31  C32   aromatic  1.382  0.020  1.382
 CU9  C32  C33   aromatic  1.391  0.020  1.391
 CU9  C33  C34   aromatic  1.390  0.020  1.390
 CU9  C33  C36   single    1.502  0.020  1.502
 CU9  C34  C35   aromatic  1.388  0.020  1.388
 CU9  O37  C38   single    1.414  0.020  1.414
 CU9  O39  C48   single    1.414  0.020  1.414
 CU9  O40  C41   single    1.416  0.020  1.416
 CU9  O42  C46   single    1.423  0.020  1.423
 CU9  C2   H2    single    0.970  0.020  1.090
 CU9  C2   H2A   single    0.970  0.020  1.090
 CU9  C3   H3    single    0.970  0.020  1.090
 CU9  C3   H3A   single    0.970  0.020  1.090
 CU9  C6   H6    single    0.970  0.020  1.090
 CU9  C7   H7    single    0.930  0.020  1.080
 CU9  C10  H10   single    0.930  0.020  1.080
 CU9  C14  H14   single    0.930  0.020  1.080
 CU9  C15  H15   single    0.930  0.020  1.080
 CU9  C17  H17   single    0.930  0.020  1.080
 CU9  C18  H18   single    0.970  0.020  1.090
 CU9  C18  H18A  single    0.970  0.020  1.090
 CU9  C19  H19   single    0.970  0.020  1.090
 CU9  C21  H21   single    0.970  0.020  1.090
 CU9  C21  H21A  single    0.970  0.020  1.090
 CU9  C22  H22   single    0.970  0.020  1.090
 CU9  C22  H22A  single    0.970  0.020  1.090
 CU9  C25  H25   single    0.930  0.020  1.080
 CU9  C31  H31   single    0.930  0.020  1.080
 CU9  C32  H32   single    0.930  0.020  1.080
 CU9  C34  H34   single    0.930  0.020  1.080
 CU9  C35  H35   single    0.930  0.020  1.080
 CU9  C36  H36   single    0.970  0.020  1.090
 CU9  C36  H36A  single    0.970  0.020  1.090
 CU9  C38  H38   single    0.970  0.020  1.090
 CU9  C38  H38A  single    0.970  0.020  1.090
 CU9  C38  H38B  single    0.970  0.020  1.090
 CU9  C41  H41   single    0.970  0.020  1.090
 CU9  C41  H41A  single    0.970  0.020  1.090
 CU9  C41  H41B  single    0.970  0.020  1.090
 CU9  C43  H43   single    0.970  0.020  1.090
 CU9  C43  H43A  single    0.970  0.020  1.090
 CU9  C43  H43B  single    0.970  0.020  1.090
 CU9  C44  H44   single    0.970  0.020  1.090
 CU9  C44  H44A  single    0.970  0.020  1.090
 CU9  C44  H44B  single    0.970  0.020  1.090
 CU9  C45  H45   single    0.970  0.020  1.090
 CU9  C45  H45A  single    0.970  0.020  1.090
 CU9  C45  H45B  single    0.970  0.020  1.090
 CU9  C46  H46   single    0.970  0.020  1.090
 CU9  C46  H46A  single    0.970  0.020  1.090
 CU9  C46  H46B  single    0.970  0.020  1.090
 CU9  C47  H47   single    0.970  0.020  1.090
 CU9  C47  H47A  single    0.970  0.020  1.090
 CU9  C47  H47B  single    0.970  0.020  1.090
 CU9  C48  H48   single    0.970  0.020  1.090
 CU9  C48  H48A  single    0.970  0.020  1.090
 CU9  C48  H48B  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
 CU9  C47   N1   C43   107.62  3.000
 CU9  C47   N1   C6    110.53  3.000
 CU9  C43   N1   C6    109.54  3.000
 CU9  C47   N1   C2    108.95  3.000
 CU9  C43   N1   C2    110.16  3.000
 CU9  C6    N1   C2    110.01  3.000
 CU9  H2A   C2   H2    107.15  3.000
 CU9  H2A   C2   C3    110.65  3.000
 CU9  H2    C2   C3    111.30  3.000
 CU9  H2A   C2   N1    106.90  3.000
 CU9  H2    C2   N1    107.24  3.000
 CU9  C3    C2   N1    113.28  3.000
 CU9  H3A   C3   H3    105.71  3.000
 CU9  H3A   C3   C4    108.12  3.000
 CU9  H3    C3   C4    110.88  3.000
 CU9  H3A   C3   C2    109.83  3.000
 CU9  H3    C3   C2    107.11  3.000
 CU9  C4    C3   C2    114.81  3.000
 CU9  C7    C4   C5    119.57  3.000
 CU9  C7    C4   C3    119.32  3.000
 CU9  C5    C4   C3    120.82  3.000
 CU9  C10   C5   C6    118.59  3.000
 CU9  C10   C5   C4    119.57  3.000
 CU9  C6    C5   C4    121.78  3.000
 CU9  H6    C6   C36   108.11  3.000
 CU9  H6    C6   C5    109.32  3.000
 CU9  C36   C6   C5    113.28  3.000
 CU9  H6    C6   N1    105.04  3.000
 CU9  C36   C6   N1    111.33  3.000
 CU9  C5    C6   N1    109.41  3.000
 CU9  H7    C7   C8    120.45  3.000
 CU9  H7    C7   C4    118.47  3.000
 CU9  C8    C7   C4    121.05  3.000
 CU9  O37   C8   C9    115.97  3.000
 CU9  O37   C8   C7    125.35  3.000
 CU9  C9    C8   C7    118.62  3.000
 CU9  O11   C9   C10   119.04  3.000
 CU9  O11   C9   C8    120.51  3.000
 CU9  C10   C9   C8    120.07  3.000
 CU9  H10   C10  C9    118.96  3.000
 CU9  H10   C10  C5    120.17  3.000
 CU9  C9    C10  C5    120.84  3.000
 CU9  C12   O11  C9    121.96  3.000
 CU9  C17   C12  C13   120.93  3.000
 CU9  C17   C12  O11   121.77  3.000
 CU9  C13   C12  O11   116.92  3.000
 CU9  O39   C13  C14   125.17  3.000
 CU9  O39   C13  C12   116.91  3.000
 CU9  C14   C13  C12   117.90  3.000
 CU9  H14   C14  C15   118.38  3.000
 CU9  H14   C14  C13   120.94  3.000
 CU9  C15   C14  C13   120.65  3.000
 CU9  H15   C15  C16   121.73  3.000
 CU9  H15   C15  C14   116.31  3.000
 CU9  C16   C15  C14   121.93  3.000
 CU9  C18   C16  C17   118.61  3.000
 CU9  C18   C16  C15   123.98  3.000
 CU9  C17   C16  C15   117.05  3.000
 CU9  H17   C17  C16   119.95  3.000
 CU9  H17   C17  C12   118.47  3.000
 CU9  C16   C17  C12   121.49  3.000
 CU9  H18A  C18  H18   103.22  3.000
 CU9  H18A  C18  C19   106.20  3.000
 CU9  H18   C18  C19   110.34  3.000
 CU9  H18A  C18  C16   106.75  3.000
 CU9  H18   C18  C16   109.90  3.000
 CU9  C19   C18  C16   119.09  3.000
 CU9  H19   C19  C24   108.53  3.000
 CU9  H19   C19  N20   103.60  3.000
 CU9  C24   C19  N20   112.27  3.000
 CU9  H19   C19  C18   108.46  3.000
 CU9  C24   C19  C18   109.89  3.000
 CU9  N20   C19  C18   113.73  3.000
 CU9  C45   N20  C44   108.20  3.000
 CU9  C45   N20  C21   107.17  3.000
 CU9  C44   N20  C21   106.80  3.000
 CU9  C45   N20  C19   114.50  3.000
 CU9  C44   N20  C19   108.43  3.000
 CU9  C21   N20  C19   111.43  3.000
 CU9  H21A  C21  H21   108.37  3.000
 CU9  H21A  C21  C22   112.09  3.000
 CU9  H21   C21  C22   110.44  3.000
 CU9  H21A  C21  N20   106.75  3.000
 CU9  H21   C21  N20   107.40  3.000
 CU9  C22   C21  N20   111.59  3.000
 CU9  H22A  C22  H22   105.91  3.000
 CU9  H22A  C22  C23   113.01  3.000
 CU9  H22   C22  C23   109.90  3.000
 CU9  H22A  C22  C21   112.28  3.000
 CU9  H22   C22  C21   107.31  3.000
 CU9  C23   C22  C21   108.27  3.000
 CU9  C25   C23  C24   121.04  3.000
 CU9  C25   C23  C22   120.08  3.000
 CU9  C24   C23  C22   118.55  3.000
 CU9  C28   C24  C23   117.99  3.000
 CU9  C28   C24  C19   117.38  3.000
 CU9  C23   C24  C19   124.62  3.000
 CU9  H25   C25  C26   121.19  3.000
 CU9  H25   C25  C23   118.36  3.000
 CU9  C26   C25  C23   120.40  3.000
 CU9  O40   C26  C27   115.51  3.000
 CU9  O40   C26  C25   125.00  3.000
 CU9  C27   C26  C25   119.43  3.000
 CU9  O42   C27  C28   121.15  3.000
 CU9  O42   C27  C26   119.60  3.000
 CU9  C28   C27  C26   119.25  3.000
 CU9  O29   C28  C27   122.24  3.000
 CU9  O29   C28  C24   116.00  3.000
 CU9  C27   C28  C24   121.54  3.000
 CU9  C30   O29  C28   123.60  3.000
 CU9  C35   C30  C31   120.80  3.000
 CU9  C35   C30  O29   123.03  3.000
 CU9  C31   C30  O29   116.06  3.000
 CU9  H31   C31  C32   120.64  3.000
 CU9  H31   C31  C30   120.06  3.000
 CU9  C32   C31  C30   119.30  3.000
 CU9  H32   C32  C33   119.93  3.000
 CU9  H32   C32  C31   118.84  3.000
 CU9  C33   C32  C31   121.23  3.000
 CU9  C36   C33  C34   122.13  3.000
 CU9  C36   C33  C32   119.44  3.000
 CU9  C34   C33  C32   118.41  3.000
 CU9  H34   C34  C35   118.88  3.000
 CU9  H34   C34  C33   119.94  3.000
 CU9  C35   C34  C33   121.19  3.000
 CU9  H35   C35  C34   119.93  3.000
 CU9  H35   C35  C30   120.99  3.000
 CU9  C34   C35  C30   119.07  3.000
 CU9  H36A  C36  H36   106.63  3.000
 CU9  H36A  C36  C33   107.31  3.000
 CU9  H36   C36  C33   110.41  3.000
 CU9  H36A  C36  C6    110.26  3.000
 CU9  H36   C36  C6    108.77  3.000
 CU9  C33   C36  C6    113.25  3.000
 CU9  C38   O37  C8    118.74  3.000
 CU9  H38B  C38  H38A  108.93  3.000
 CU9  H38B  C38  H38   108.91  3.000
 CU9  H38A  C38  H38   108.94  3.000
 CU9  H38B  C38  O37   111.84  3.000
 CU9  H38A  C38  O37   111.77  3.000
 CU9  H38   C38  O37   106.35  3.000
 CU9  C48   O39  C13   118.17  3.000
 CU9  C41   O40  C26   118.26  3.000
 CU9  H41B  C41  H41A  108.97  3.000
 CU9  H41B  C41  H41   108.99  3.000
 CU9  H41A  C41  H41   108.88  3.000
 CU9  H41B  C41  O40   111.67  3.000
 CU9  H41A  C41  O40   111.83  3.000
 CU9  H41   C41  O40   106.41  3.000
 CU9  C46   O42  C27   114.40  3.000
 CU9  H43B  C43  H43A  109.16  3.000
 CU9  H43B  C43  H43   109.71  3.000
 CU9  H43A  C43  H43   109.90  3.000
 CU9  H43B  C43  N1    110.57  3.000
 CU9  H43A  C43  N1    108.75  3.000
 CU9  H43   C43  N1    108.73  3.000
 CU9  H44B  C44  H44A  109.87  3.000
 CU9  H44B  C44  H44   109.36  3.000
 CU9  H44A  C44  H44   109.49  3.000
 CU9  H44B  C44  N20   109.05  3.000
 CU9  H44A  C44  N20   108.91  3.000
 CU9  H44   C44  N20   110.14  3.000
 CU9  H45B  C45  H45A  108.53  3.000
 CU9  H45B  C45  H45   109.22  3.000
 CU9  H45A  C45  H45   109.22  3.000
 CU9  H45B  C45  N20   110.64  3.000
 CU9  H45A  C45  N20   108.00  3.000
 CU9  H45   C45  N20   111.17  3.000
 CU9  H46B  C46  H46A  108.83  3.000
 CU9  H46B  C46  H46   108.99  3.000
 CU9  H46A  C46  H46   108.61  3.000
 CU9  H46B  C46  O42   111.72  3.000
 CU9  H46A  C46  O42   111.61  3.000
 CU9  H46   C46  O42   106.99  3.000
 CU9  H47B  C47  H47A  109.73  3.000
 CU9  H47B  C47  H47   109.03  3.000
 CU9  H47A  C47  H47   109.86  3.000
 CU9  H47B  C47  N1    108.77  3.000
 CU9  H47A  C47  N1    109.14  3.000
 CU9  H47   C47  N1    110.30  3.000
 CU9  H48B  C48  H48A  108.84  3.000
 CU9  H48B  C48  H48   108.77  3.000
 CU9  H48A  C48  H48   108.79  3.000
 CU9  H48B  C48  O39   106.44  3.000
 CU9  H48A  C48  O39   111.89  3.000
 CU9  H48   C48  O39   112.00  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
 CU9  CONST_01  C9   C10  C5   C4      0.00   0.0  0
 CU9  CONST_02  C9   C8   C7   C4      0.00   0.0  0
 CU9  CONST_03  C8   C7   C4   C5      0.00   0.0  0
 CU9  CONST_04  C8   C9   C10  C5      0.00   0.0  0
 CU9  CONST_05  C10  C5   C4   C7      0.00   0.0  0
 CU9  CONST_06  C10  C9   C8   C7      0.00   0.0  0
 CU9  CONST_07  C15  C14  C13  C12     0.00   0.0  0
 CU9  CONST_08  C15  C16  C17  C12     0.00   0.0  0
 CU9  CONST_09  C16  C17  C12  C13     0.00   0.0  0
 CU9  CONST_10  C16  C15  C14  C13     0.00   0.0  0
 CU9  CONST_11  C17  C12  C13  C14     0.00   0.0  0
 CU9  CONST_12  C17  C16  C15  C14     0.00   0.0  0
 CU9  CONST_13  C27  C28  C24  C23     0.00   0.0  0
 CU9  CONST_14  C27  C26  C25  C23     0.00   0.0  0
 CU9  CONST_15  C26  C25  C23  C24     0.00   0.0  0
 CU9  CONST_16  C26  C27  C28  C24     0.00   0.0  0
 CU9  CONST_17  C28  C24  C23  C25     0.00   0.0  0
 CU9  CONST_18  C28  C27  C26  C25     0.00   0.0  0
 CU9  CONST_19  C33  C32  C31  C30     0.00   0.0  0
 CU9  CONST_20  C33  C34  C35  C30     0.00   0.0  0
 CU9  CONST_21  C34  C35  C30  C31     0.00   0.0  0
 CU9  CONST_22  C34  C33  C32  C31     0.00   0.0  0
 CU9  CONST_23  C35  C30  C31  C32     0.00   0.0  0
 CU9  CONST_24  C35  C34  C33  C32     0.00   0.0  0
 CU9  CONST_25  O37  C8   C7   C4    180.00   0.0  0
 CU9  CONST_26  O37  C8   C9   C10   180.00   0.0  0
 CU9  CONST_27  O37  C8   C9   O11     0.00   0.0  0
 CU9  CONST_28  O39  C13  C12  O11     0.00   0.0  0
 CU9  CONST_29  O39  C13  C14  C15   180.00   0.0  0
 CU9  CONST_30  O39  C13  C12  C17   180.00   0.0  0
 CU9  CONST_31  O40  C26  C25  C23   180.00   0.0  0
 CU9  CONST_32  O42  C27  C28  C24   180.00   0.0  0
 CU9  CONST_33  O42  C27  C26  C25   180.00   0.0  0
 CU9  CONST_34  O40  C26  C27  C28   180.00   0.0  0
 CU9  CONST_35  O42  C27  C28  O29     0.00   0.0  0
 CU9  CONST_36  H7   C7   C4   C3      0.00   0.0  0
 CU9  CONST_37  H10  C10  C5   C4    180.00   0.0  0
 CU9  CONST_38  H17  C17  C12  O11     0.00   0.0  0
 CU9  CONST_39  H14  C14  C13  C12   180.00   0.0  0
 CU9  CONST_40  H15  C15  C14  C13   180.00   0.0  0
 CU9  CONST_41  H25  C25  C23  C22     0.00   0.0  0
 CU9  CONST_42  H31  C31  C30  O29     0.00   0.0  0
 CU9  CONST_43  H35  C35  C30  O29     0.00   0.0  0
 CU9  CONST_44  H32  C32  C31  C30   180.00   0.0  0
 CU9  CONST_45  H34  C34  C35  C30   180.00   0.0  0
 CU9  Var_01    C4   C3   C2   N1     34.25  30.0  1
 CU9  Var_02    C5   C4   C3   C2    -11.42  30.0  1
 CU9  Var_03    C6   N1   C2   C3    -58.26  30.0  1
 CU9  Var_04    C32  C33  C36  C6    -87.65  30.0  1
 CU9  Var_05    C13  C12  O11  C9    124.57  30.0  1
 CU9  Var_06    C19  C18  C16  C15   -76.13  30.0  1
 CU9  Var_07    C22  C21  N20  C19   -59.05  30.0  1
 CU9  Var_08    C23  C22  C21  N20    62.99  30.0  1
 CU9  Var_09    C24  C23  C22  C21   -27.18  30.0  1
 CU9  Var_10    C31  C30  O29  C28  -139.49  30.0  1
 CU9  Var_11    H43  C43  N1   C2     54.84  30.0  3
 CU9  Var_12    H47  C47  N1   C2     53.62  30.0  3
 CU9  Var_13    H44  C44  N20  C19    55.95  30.0  3
 CU9  Var_14    H45  C45  N20  C19    55.92  30.0  3
 CU9  Var_15    H38  C38  O37  C8   -179.53  30.0  3
 CU9  Var_16    H48  C48  O39  C13   -62.45  30.0  3
 CU9  Var_17    H41  C41  O40  C26   177.59  30.0  3
 CU9  Var_18    H46  C46  O42  C27   179.69  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
 CU9  chir_01  C6   N1   C5   C36  positiv
 CU9  chir_02  C19  C18  N20  C24  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
 CU9  plan-1  O11  0.020
 CU9  plan-1  C12  0.020
 CU9  plan-1  C13  0.020
 CU9  plan-1  C14  0.020
 CU9  plan-1  C15  0.020
 CU9  plan-1  C16  0.020
 CU9  plan-1  C17  0.020
 CU9  plan-1  C18  0.020
 CU9  plan-1  O39  0.020
 CU9  plan-1  H14  0.020
 CU9  plan-1  H15  0.020
 CU9  plan-1  H17  0.020
 CU9  plan-2  C3   0.020
 CU9  plan-2  C4   0.020
 CU9  plan-2  C5   0.020
 CU9  plan-2  C6   0.020
 CU9  plan-2  C7   0.020
 CU9  plan-2  C8   0.020
 CU9  plan-2  C9   0.020
 CU9  plan-2  C10  0.020
 CU9  plan-2  O11  0.020
 CU9  plan-2  O37  0.020
 CU9  plan-2  H7   0.020
 CU9  plan-2  H10  0.020
 CU9  plan-3  C19  0.020
 CU9  plan-3  C22  0.020
 CU9  plan-3  C23  0.020
 CU9  plan-3  C24  0.020
 CU9  plan-3  C25  0.020
 CU9  plan-3  C26  0.020
 CU9  plan-3  C27  0.020
 CU9  plan-3  C28  0.020
 CU9  plan-3  O29  0.020
 CU9  plan-3  O40  0.020
 CU9  plan-3  O42  0.020
 CU9  plan-3  H25  0.020
 CU9  plan-4  O29  0.020
 CU9  plan-4  C30  0.020
 CU9  plan-4  C31  0.020
 CU9  plan-4  C32  0.020
 CU9  plan-4  C33  0.020
 CU9  plan-4  C34  0.020
 CU9  plan-4  C35  0.020
 CU9  plan-4  C36  0.020
 CU9  plan-4  H31  0.020
 CU9  plan-4  H32  0.020
 CU9  plan-4  H34  0.020
 CU9  plan-4  H35  0.020

