# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 02:42:56 2020
#   Inital geometry file: a 193 line input string
#   Ligand name: 4-[({[5-(benzyloxy)-1-(3-carbamimidoylbenzyl)-1H-indol-2-yl]carbonyl}amino)methyl]-N,N,N-trimethylanilinium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(OCc4ccccc4)ccc3n2Cc5cccc(c5)C(N)=N)cc1
#
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
 IMA  IMA  4-[({[5-(benzyloxy)-1-(3-carbamimidoylbenzyl)-1H-indol-2-yl]carbonyl}amino)methyl]-N,N,N-trimethylanilinium  ligand  77  41  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IMA
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
 IMA  C11   C  CR6   0   0.385  -3.7469  -1.7352  -1.0440
 IMA  C12   C  CR16  0  -0.394  -4.1628  -0.5973  -1.7627
 IMA  C13   C  CR16  0  -0.298  -3.2722   0.4080  -2.0908
 IMA  C14   C  CR56  0   0.351  -1.9460   0.2712  -1.6953
 IMA  C15   C  CR56  0   0.088  -1.5201  -0.8560  -0.9605
 IMA  C16   C  CR16  0  -0.457  -2.4291  -1.8675  -0.6414
 IMA  C17   C  CR15  0  -0.440  -0.1354  -0.6627  -0.6858
 IMA  N18   N  NR5   0  -0.573  -0.8636   1.0939  -1.8871
 IMA  C19   C  CR5   0   0.248   0.2170   0.5279  -1.2600
 IMA  C20   C  CH2   0  -0.379  -0.9095   2.4411  -2.4201
 IMA  C21   C  C     0   0.513   1.5578   1.1580  -1.3187
 IMA  N22   N  NH1   0  -0.625   2.2254   1.1300  -0.1527
 IMA  C23   C  CH2   0  -0.361   3.5252   1.7219   0.0400
 IMA  C24   C  CR6   0   0.125   4.5814   0.7201   0.4276
 IMA  O27   O  O     0  -0.476   1.9954   1.6381  -2.3536
 IMA  C28   C  CR6   0   0.098  -0.5063   3.4686  -1.3917
 IMA  C31   C  CR6   0   0.069  -0.6587   4.3521   0.8559
 IMA  C32   C  CR16  0  -0.308  -1.0421   3.4282  -0.1108
 IMA  C33   C  CR16  0  -0.290   0.4158   4.4578  -1.7114
 IMA  C34   C  CR16  0  -0.227   0.7922   5.3953  -0.7609
 IMA  C35   C  CR16  0  -0.306   0.2647   5.3413   0.5201
 IMA  C36   C  C     0   0.333  -1.2549   4.2675   2.2186
 IMA  N37   N  NH2   0  -0.822  -0.5044   4.8190   3.2173
 IMA  N38   N  N     0  -0.652  -2.4123   3.7424   2.3492
 IMA  C39   C  CR16  0  -0.245   5.7206  -1.3790   0.0736
 IMA  C40   C  CR6   0   0.312   6.6056  -1.0741   1.1011
 IMA  C41   C  CR16  0  -0.287   6.4811   0.1134   1.7975
 IMA  C42   C  CR16  0  -0.304   5.4678   1.0003   1.4550
 IMA  C43   C  CR16  0  -0.287   4.7175  -0.4862  -0.2547
 IMA  N44   N  NT    1  -0.481   7.6814  -2.0463   1.4165
 IMA  C45   C  CH3   0  -0.552   8.5645  -2.2156   0.2177
 IMA  C49   C  CH3   0  -0.552   7.0799  -3.3675   1.7854
 IMA  C53   C  CH3   0  -0.583   8.5428  -1.6077   2.5541
 IMA  O1    O  O2    0  -0.479  -4.5802  -2.7515  -0.7093
 IMA  C1    C  CH2   0  -0.264  -5.9622  -2.6289  -1.0050
 IMA  C2    C  CR6   0   0.101  -6.6488  -3.8454  -0.4604
 IMA  C3    C  CR16  0  -0.286  -6.8167  -3.9977   0.9145
 IMA  C4    C  CR16  0  -0.243  -7.4360  -5.1279   1.4267
 IMA  C5    C  CR16  0  -0.263  -7.8959  -6.1199   0.5679
 IMA  C6    C  CR16  0  -0.241  -7.7328  -5.9757  -0.8026
 IMA  C7    C  CR16  0  -0.303  -7.1083  -4.8436  -1.3121
 IMA  H12   H  HCR6  0   0.280  -5.1905  -0.4853  -2.0785
 IMA  H13   H  HCR6  0   0.270  -3.6233   1.2683  -2.6452
 IMA  H16   H  HCR6  0   0.254  -2.1154  -2.7418  -0.0838
 IMA  H17   H  HCR5  0   0.264   0.5242  -1.3368  -0.1613
 IMA  H201  H  HCH2  0   0.282  -0.2725   2.5164  -3.3004
 IMA  H202  H  HCH2  0   0.286  -1.9302   2.6269  -2.7542
 IMA  H22   H  HNH1  0   0.412   1.7475   0.7850   0.6649
 IMA  H231  H  HCH2  0   0.275   3.4583   2.5002   0.8026
 IMA  H232  H  HCH2  0   0.280   3.8139   2.2138  -0.8888
 IMA  H32   H  HCR6  0   0.251  -1.7613   2.6623   0.1548
 IMA  H33   H  HCR6  0   0.255   0.8497   4.4877  -2.7029
 IMA  H34   H  HCR6  0   0.259   1.5052   6.1685  -1.0157
 IMA  H35   H  HCR6  0   0.258   0.5641   6.0855   1.2468
 IMA  H371  H  HNH2  0   0.394   0.4966   4.8316   3.1119
 IMA  H372  H  HNH2  0   0.391  -0.8072   4.6592   4.1651
 IMA  H38   H  H     0   0.324  -2.6926   3.7115   3.3258
 IMA  H39   H  HCR6  0   0.291   5.7921  -2.3012  -0.4872
 IMA  H41   H  HCR6  0   0.297   7.1434   0.3805   2.6065
 IMA  H42   H  HCR6  0   0.273   5.3798   1.9262   2.0095
 IMA  H43   H  HCR6  0   0.271   4.0378  -0.7403  -1.0582
 IMA  H451  H  HCH3  0   0.301   7.9902  -2.6209  -0.6087
 IMA  H452  H  HCH3  0   0.304   8.9748  -1.2476  -0.0541
 IMA  H453  H  HCH3  0   0.297   9.3657  -2.9040   0.4720
 IMA  H491  H  HCH3  0   0.297   7.8831  -4.0529   2.0418
 IMA  H492  H  HCH3  0   0.304   6.4195  -3.2271   2.6360
 IMA  H493  H  HCH3  0   0.300   6.5229  -3.7663   0.9443
 IMA  H531  H  HCH3  0   0.306   9.0242  -0.6660   2.3100
 IMA  H532  H  HCH3  0   0.306   7.9445  -1.5114   3.4550
 IMA  H533  H  HCH3  0   0.311   9.3017  -2.3691   2.7051
 IMA  HC11  H  HCH2  0   0.237  -6.3710  -1.7223  -0.5448
 IMA  HC12  H  HCH2  0   0.239  -6.1246  -2.5538  -2.0856
 IMA  HC3   H  HCR6  0   0.253  -6.4678  -3.2241   1.5886
 IMA  HC4   H  HCR6  0   0.258  -7.5644  -5.2349   2.4961
 IMA  HC5   H  HCR6  0   0.259  -8.3814  -7.0007   0.9673
 IMA  HC6   H  HCR6  0   0.258  -8.0891  -6.7443  -1.4762
 IMA  HC7   H  HCR6  0   0.254  -6.9805  -4.7359  -2.3828

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
 IMA  C11  C12   aromatic  1.409  0.020  1.409
 IMA  C11  C16   aromatic  1.384  0.020  1.384
 IMA  C11  O1    single    1.356  0.020  1.356
 IMA  C12  C13   aromatic  1.382  0.020  1.382
 IMA  C12  H12   single    0.930  0.020  1.080
 IMA  C13  C14   aromatic  1.391  0.020  1.391
 IMA  C13  H13   single    0.930  0.020  1.080
 IMA  C14  C15   aromatic  1.411  0.020  1.411
 IMA  C14  N18   aromatic  1.373  0.020  1.373
 IMA  C15  C16   aromatic  1.397  0.020  1.397
 IMA  C15  C17   aromatic  1.425  0.020  1.425
 IMA  C16  H16   single    0.930  0.020  1.080
 IMA  C17  C19   aromatic  1.368  0.020  1.368
 IMA  C17  H17   single    0.930  0.020  1.080
 IMA  N18  C19   aromatic  1.372  0.020  1.372
 IMA  N18  C20   single    1.450  0.020  1.450
 IMA  C19  C21   single    1.483  0.020  1.483
 IMA  C20  C28   single    1.509  0.020  1.509
 IMA  C20  H201  single    0.970  0.020  1.090
 IMA  C20  H202  single    0.970  0.020  1.090
 IMA  C21  N22   single    1.344  0.020  1.344
 IMA  C21  O27   double    1.222  0.020  1.222
 IMA  N22  C23   single    1.441  0.020  1.441
 IMA  N22  H22   single    0.860  0.020  1.020
 IMA  C23  C24   single    1.507  0.020  1.507
 IMA  C23  H231  single    0.970  0.020  1.090
 IMA  C23  H232  single    0.970  0.020  1.090
 IMA  C24  C42   aromatic  1.386  0.020  1.386
 IMA  C24  C43   aromatic  1.392  0.020  1.392
 IMA  C28  C32   aromatic  1.389  0.020  1.389
 IMA  C28  C33   aromatic  1.390  0.020  1.390
 IMA  C31  C32   aromatic  1.391  0.020  1.391
 IMA  C31  C35   aromatic  1.394  0.020  1.394
 IMA  C31  C36   single    1.490  0.020  1.490
 IMA  C32  H32   single    0.930  0.020  1.080
 IMA  C33  C34   aromatic  1.387  0.020  1.387
 IMA  C33  H33   single    0.930  0.020  1.080
 IMA  C34  C35   aromatic  1.386  0.020  1.386
 IMA  C34  H34   single    0.930  0.020  1.080
 IMA  C35  H35   single    0.930  0.020  1.080
 IMA  C36  N37   single    1.366  0.020  1.366
 IMA  C36  N38   double    1.278  0.020  1.278
 IMA  N37  H371  single    0.890  0.020  1.040
 IMA  N37  H372  single    0.890  0.020  1.040
 IMA  N38  H38   single    0.890  0.020  1.040
 IMA  C39  C40   aromatic  1.390  0.020  1.390
 IMA  C39  C43   aromatic  1.382  0.020  1.382
 IMA  C39  H39   single    0.930  0.020  1.080
 IMA  C40  C41   aromatic  1.382  0.020  1.382
 IMA  C40  N44   single    1.484  0.020  1.484
 IMA  C41  C42   aromatic  1.390  0.020  1.390
 IMA  C41  H41   single    0.930  0.020  1.080
 IMA  C42  H42   single    0.930  0.020  1.080
 IMA  C43  H43   single    0.930  0.020  1.080
 IMA  N44  C45   single    1.499  0.020  1.499
 IMA  N44  C49   single    1.498  0.020  1.498
 IMA  N44  C53   single    1.493  0.020  1.493
 IMA  C45  H451  single    0.970  0.020  1.090
 IMA  C45  H452  single    0.970  0.020  1.090
 IMA  C45  H453  single    0.970  0.020  1.090
 IMA  C49  H491  single    0.970  0.020  1.090
 IMA  C49  H492  single    0.970  0.020  1.090
 IMA  C49  H493  single    0.970  0.020  1.090
 IMA  C53  H531  single    0.970  0.020  1.090
 IMA  C53  H532  single    0.970  0.020  1.090
 IMA  C53  H533  single    0.970  0.020  1.090
 IMA  O1   C1    single    1.419  0.020  1.419
 IMA  C1   C2    single    1.499  0.020  1.499
 IMA  C1   HC11  single    0.970  0.020  1.090
 IMA  C1   HC12  single    0.970  0.020  1.090
 IMA  C2   C3    aromatic  1.393  0.020  1.393
 IMA  C2   C7    aromatic  1.390  0.020  1.390
 IMA  C3   C4    aromatic  1.387  0.020  1.387
 IMA  C3   HC3   single    0.930  0.020  1.080
 IMA  C4   C5    aromatic  1.390  0.020  1.390
 IMA  C4   HC4   single    0.930  0.020  1.080
 IMA  C5   C6    aromatic  1.388  0.020  1.388
 IMA  C5   HC5   single    0.930  0.020  1.080
 IMA  C6   C7    aromatic  1.390  0.020  1.390
 IMA  C6   HC6   single    0.930  0.020  1.080
 IMA  C7   HC7   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
 IMA  O1    C11  C16   116.20  3.000
 IMA  O1    C11  C12   123.36  3.000
 IMA  C16   C11  C12   120.44  3.000
 IMA  H12   C12  C13   117.89  3.000
 IMA  H12   C12  C11   120.89  3.000
 IMA  C13   C12  C11   121.22  3.000
 IMA  H13   C13  C14   122.23  3.000
 IMA  H13   C13  C12   119.39  3.000
 IMA  C14   C13  C12   118.37  3.000
 IMA  N18   C14  C15   108.26  3.000
 IMA  N18   C14  C13   130.77  3.000
 IMA  C15   C14  C13   120.96  3.000
 IMA  C17   C15  C16   133.36  3.000
 IMA  C17   C15  C14   106.58  3.000
 IMA  C16   C15  C14   120.06  3.000
 IMA  H16   C16  C15   120.90  3.000
 IMA  H16   C16  C11   120.16  3.000
 IMA  C15   C16  C11   118.94  3.000
 IMA  H17   C17  C19   126.18  3.000
 IMA  H17   C17  C15   127.08  3.000
 IMA  C19   C17  C15   106.71  3.000
 IMA  C20   N18  C19   125.21  3.000
 IMA  C20   N18  C14   125.68  3.000
 IMA  C19   N18  C14   108.06  3.000
 IMA  C21   C19  N18   121.27  3.000
 IMA  C21   C19  C17   128.27  3.000
 IMA  N18   C19  C17   110.37  3.000
 IMA  H202  C20  H201  106.75  3.000
 IMA  H202  C20  C28   110.07  3.000
 IMA  H201  C20  C28   110.34  3.000
 IMA  H202  C20  N18   107.50  3.000
 IMA  H201  C20  N18   110.05  3.000
 IMA  C28   C20  N18   111.96  3.000
 IMA  O27   C21  N22   124.41  3.000
 IMA  O27   C21  C19   121.63  3.000
 IMA  N22   C21  C19   113.96  3.000
 IMA  H22   N22  C23   117.38  3.000
 IMA  H22   N22  C21   118.38  3.000
 IMA  C23   N22  C21   123.74  3.000
 IMA  H232  C23  H231  106.85  3.000
 IMA  H232  C23  C24   109.49  3.000
 IMA  H231  C23  C24   109.71  3.000
 IMA  H232  C23  N22   108.08  3.000
 IMA  H231  C23  N22   109.33  3.000
 IMA  C24   C23  N22   113.18  3.000
 IMA  C43   C24  C42   118.43  3.000
 IMA  C43   C24  C23   121.24  3.000
 IMA  C42   C24  C23   120.32  3.000
 IMA  C33   C28  C32   119.26  3.000
 IMA  C33   C28  C20   120.35  3.000
 IMA  C32   C28  C20   120.38  3.000
 IMA  C36   C31  C35   121.71  3.000
 IMA  C36   C31  C32   119.19  3.000
 IMA  C35   C31  C32   119.10  3.000
 IMA  H32   C32  C31   118.82  3.000
 IMA  H32   C32  C28   120.17  3.000
 IMA  C31   C32  C28   121.01  3.000
 IMA  H33   C33  C34   120.01  3.000
 IMA  H33   C33  C28   119.75  3.000
 IMA  C34   C33  C28   120.24  3.000
 IMA  H34   C34  C35   119.74  3.000
 IMA  H34   C34  C33   120.02  3.000
 IMA  C35   C34  C33   120.23  3.000
 IMA  H35   C35  C34   119.23  3.000
 IMA  H35   C35  C31   120.62  3.000
 IMA  C34   C35  C31   120.14  3.000
 IMA  N38   C36  N37   126.09  3.000
 IMA  N38   C36  C31   118.64  3.000
 IMA  N37   C36  C31   115.22  3.000
 IMA  H372  N37  H371  113.52  3.000
 IMA  H372  N37  C36   117.30  3.000
 IMA  H371  N37  C36   118.36  3.000
 IMA  H38   N38  C36   111.13  3.000
 IMA  H39   C39  C43   118.39  3.000
 IMA  H39   C39  C40   121.89  3.000
 IMA  C43   C39  C40   119.73  3.000
 IMA  N44   C40  C41   121.40  3.000
 IMA  N44   C40  C39   118.36  3.000
 IMA  C41   C40  C39   120.24  3.000
 IMA  H41   C41  C42   118.32  3.000
 IMA  H41   C41  C40   122.35  3.000
 IMA  C42   C41  C40   119.33  3.000
 IMA  H42   C42  C41   118.61  3.000
 IMA  H42   C42  C24   120.05  3.000
 IMA  C41   C42  C24   121.34  3.000
 IMA  H43   C43  C39   118.70  3.000
 IMA  H43   C43  C24   120.37  3.000
 IMA  C39   C43  C24   120.93  3.000
 IMA  C53   N44  C49   107.65  3.000
 IMA  C53   N44  C45   107.63  3.000
 IMA  C49   N44  C45   109.51  3.000
 IMA  C53   N44  C40   112.82  3.000
 IMA  C49   N44  C40   109.82  3.000
 IMA  C45   N44  C40   109.34  3.000
 IMA  H453  C45  H452  110.17  3.000
 IMA  H453  C45  H451  109.39  3.000
 IMA  H452  C45  H451  110.02  3.000
 IMA  H453  C45  N44   108.60  3.000
 IMA  H452  C45  N44   108.79  3.000
 IMA  H451  C45  N44   109.85  3.000
 IMA  H493  C49  H492  110.03  3.000
 IMA  H493  C49  H491  109.31  3.000
 IMA  H492  C49  H491  110.26  3.000
 IMA  H493  C49  N44   109.85  3.000
 IMA  H492  C49  N44   108.85  3.000
 IMA  H491  C49  N44   108.52  3.000
 IMA  H533  C53  H532  109.39  3.000
 IMA  H533  C53  H531  109.25  3.000
 IMA  H532  C53  H531  110.73  3.000
 IMA  H533  C53  N44   107.65  3.000
 IMA  H532  C53  N44   109.91  3.000
 IMA  H531  C53  N44   109.84  3.000
 IMA  C1    O1   C11   118.84  3.000
 IMA  HC12  C1   HC11  107.59  3.000
 IMA  HC12  C1   C2    110.25  3.000
 IMA  HC11  C1   C2    110.36  3.000
 IMA  HC12  C1   O1    110.86  3.000
 IMA  HC11  C1   O1    110.33  3.000
 IMA  C2    C1   O1    107.48  3.000
 IMA  C7    C2   C3    119.09  3.000
 IMA  C7    C2   C1    120.75  3.000
 IMA  C3    C2   C1    120.15  3.000
 IMA  HC3   C3   C4    119.71  3.000
 IMA  HC3   C3   C2    119.80  3.000
 IMA  C4    C3   C2    120.49  3.000
 IMA  HC4   C4   C5    120.03  3.000
 IMA  HC4   C4   C3    119.90  3.000
 IMA  C5    C4   C3    120.06  3.000
 IMA  HC5   C5   C6    120.13  3.000
 IMA  HC5   C5   C4    120.07  3.000
 IMA  C6    C5   C4    119.80  3.000
 IMA  HC6   C6   C7    119.88  3.000
 IMA  HC6   C6   C5    120.15  3.000
 IMA  C7    C6   C5    119.97  3.000
 IMA  HC7   C7   C6    119.75  3.000
 IMA  HC7   C7   C2    119.66  3.000
 IMA  C6    C7   C2    120.58  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
 IMA  CONST_01  C14   C13  C12  C11     0.00   0.0  0
 IMA  CONST_02  C14   C15  C16  C11     0.00   0.0  0
 IMA  CONST_03  C17   C15  C16  C11   180.00   0.0  0
 IMA  CONST_04  C15   C16  C11  C12     0.00   0.0  0
 IMA  CONST_05  C15   C14  C13  C12     0.00   0.0  0
 IMA  CONST_06  N18   C14  C13  C12   180.00   0.0  0
 IMA  CONST_07  C16   C11  C12  C13     0.00   0.0  0
 IMA  CONST_08  C16   C15  C14  C13     0.00   0.0  0
 IMA  CONST_09  C17   C15  C14  C13   180.00   0.0  0
 IMA  CONST_10  C19   N18  C14  C13   180.00   0.0  0
 IMA  CONST_11  C19   C17  C15  C14     0.00   0.0  0
 IMA  CONST_12  C17   C19  N18  C14     0.00   0.0  0
 IMA  CONST_13  C19   N18  C14  C15     0.00   0.0  0
 IMA  CONST_14  N18   C19  C17  C15     0.00   0.0  0
 IMA  CONST_15  N18   C14  C15  C16   180.00   0.0  0
 IMA  CONST_16  C19   C17  C15  C16   180.00   0.0  0
 IMA  CONST_17  N18   C14  C15  C17     0.00   0.0  0
 IMA  CONST_18  C40   C41  C42  C24     0.00   0.0  0
 IMA  CONST_19  C40   C39  C43  C24     0.00   0.0  0
 IMA  CONST_20  C35   C31  C32  C28     0.00   0.0  0
 IMA  CONST_21  C35   C34  C33  C28     0.00   0.0  0
 IMA  CONST_22  C33   C28  C32  C31     0.00   0.0  0
 IMA  CONST_23  C33   C34  C35  C31     0.00   0.0  0
 IMA  CONST_24  C34   C33  C28  C32     0.00   0.0  0
 IMA  CONST_25  C34   C35  C31  C32     0.00   0.0  0
 IMA  CONST_26  C42   C41  C40  C39     0.00   0.0  0
 IMA  CONST_27  C42   C24  C43  C39     0.00   0.0  0
 IMA  CONST_28  C43   C39  C40  C41     0.00   0.0  0
 IMA  CONST_29  C43   C24  C42  C41     0.00   0.0  0
 IMA  CONST_30  C5    C4   C3   C2      0.00   0.0  0
 IMA  CONST_31  C5    C6   C7   C2      0.00   0.0  0
 IMA  CONST_32  C6    C7   C2   C3      0.00   0.0  0
 IMA  CONST_33  C6    C5   C4   C3      0.00   0.0  0
 IMA  CONST_34  C7    C2   C3   C4      0.00   0.0  0
 IMA  CONST_35  C7    C6   C5   C4      0.00   0.0  0
 IMA  CONST_36  O1    C11  C12  C13   180.00   0.0  0
 IMA  CONST_37  C20   N18  C14  C13     0.00   0.0  0
 IMA  CONST_38  C21   C19  N18  C14   180.00   0.0  0
 IMA  CONST_39  C20   N18  C14  C15   180.00   0.0  0
 IMA  CONST_40  O1    C11  C16  C15   180.00   0.0  0
 IMA  CONST_41  C21   C19  C17  C15   180.00   0.0  0
 IMA  CONST_42  C20   N18  C19  C17   180.00   0.0  0
 IMA  CONST_43  C31   C32  C28  C20   180.00   0.0  0
 IMA  CONST_44  C34   C33  C28  C20   180.00   0.0  0
 IMA  CONST_45  C41   C42  C24  C23   180.00   0.0  0
 IMA  CONST_46  C39   C43  C24  C23   180.00   0.0  0
 IMA  CONST_47  C36   C31  C32  C28   180.00   0.0  0
 IMA  CONST_48  C36   C31  C35  C34   180.00   0.0  0
 IMA  CONST_49  N44   C40  C41  C42   180.00   0.0  0
 IMA  CONST_50  N44   C40  C39  C43   180.00   0.0  0
 IMA  CONST_51  C4    C3   C2   C1    180.00   0.0  0
 IMA  CONST_52  C6    C7   C2   C1    180.00   0.0  0
 IMA  CONST_53  H13   C13  C12  C11   180.00   0.0  0
 IMA  CONST_54  H16   C16  C11  C12   180.00   0.0  0
 IMA  CONST_55  H12   C12  C13  C14   180.00   0.0  0
 IMA  CONST_56  H17   C17  C15  C14   180.00   0.0  0
 IMA  CONST_57  H41   C41  C42  C24   180.00   0.0  0
 IMA  CONST_58  H39   C39  C43  C24   180.00   0.0  0
 IMA  CONST_59  H34   C34  C33  C28   180.00   0.0  0
 IMA  CONST_60  H33   C33  C28  C32   180.00   0.0  0
 IMA  CONST_61  H35   C35  C31  C32   180.00   0.0  0
 IMA  CONST_62  H32   C32  C28  C33   180.00   0.0  0
 IMA  CONST_63  H43   C43  C39  C40   180.00   0.0  0
 IMA  CONST_64  H42   C42  C41  C40   180.00   0.0  0
 IMA  CONST_65  HC4   C4   C3   C2    180.00   0.0  0
 IMA  CONST_66  HC6   C6   C7   C2    180.00   0.0  0
 IMA  CONST_67  HC7   C7   C2   C3    180.00   0.0  0
 IMA  CONST_68  HC5   C5   C4   C3    180.00   0.0  0
 IMA  CONST_69  HC3   C3   C4   C5    180.00   0.0  0
 IMA  CONST_70  C23   N22  C21  C19   180.00   0.0  0
 IMA  CONST_71  H22   N22  C21  C19     0.00   0.0  0
 IMA  CONST_73  H372  N37  C36  C31   180.00   0.0  0
 IMA  CONST_74  H38   N38  C36  C31   180.00   0.0  0
 IMA  CONST_75  O27   C21  N22  C23     0.00   0.0  0
 IMA  Var_01    C28   C20  N18  C14   113.92  30.0  2
 IMA  Var_02    C32   C28  C20  N18   -47.26  30.0  2
 IMA  Var_03    C2    C1   O1   C11  -176.76  30.0  3
 IMA  Var_04    N22   C21  C19  C17   -45.17  30.0  2
 IMA  Var_05    C42   C24  C23  N22  -134.93  30.0  2
 IMA  Var_06    N37   C36  C31  C32   155.76  30.0  2
 IMA  Var_07    C45   N44  C40  C39    61.34  30.0  2
 IMA  Var_08    C3    C2   C1   O1     72.46  30.0  2
 IMA  Var_09    C24   C23  N22  C21  -118.67  30.0  3
 IMA  Var_10    H451  C45  N44  C40   -62.23  30.0  3
 IMA  Var_11    H491  C49  N44  C40  -178.25  30.0  3
 IMA  Var_12    H531  C53  N44  C40   -60.55  30.0  3

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
 IMA  plan-1  C23   0.020
 IMA  plan-1  C24   0.020
 IMA  plan-1  C39   0.020
 IMA  plan-1  C40   0.020
 IMA  plan-1  C41   0.020
 IMA  plan-1  C42   0.020
 IMA  plan-1  C43   0.020
 IMA  plan-1  N44   0.020
 IMA  plan-1  H39   0.020
 IMA  plan-1  H41   0.020
 IMA  plan-1  H42   0.020
 IMA  plan-1  H43   0.020
 IMA  plan-2  C20   0.020
 IMA  plan-2  C28   0.020
 IMA  plan-2  C31   0.020
 IMA  plan-2  C32   0.020
 IMA  plan-2  C33   0.020
 IMA  plan-2  C34   0.020
 IMA  plan-2  C35   0.020
 IMA  plan-2  C36   0.020
 IMA  plan-2  H32   0.020
 IMA  plan-2  H33   0.020
 IMA  plan-2  H34   0.020
 IMA  plan-2  H35   0.020
 IMA  plan-3  C1    0.020
 IMA  plan-3  C2    0.020
 IMA  plan-3  C3    0.020
 IMA  plan-3  C4    0.020
 IMA  plan-3  C5    0.020
 IMA  plan-3  C6    0.020
 IMA  plan-3  C7    0.020
 IMA  plan-3  HC3   0.020
 IMA  plan-3  HC4   0.020
 IMA  plan-3  HC5   0.020
 IMA  plan-3  HC6   0.020
 IMA  plan-3  HC7   0.020
 IMA  plan-4  C11   0.020
 IMA  plan-4  C12   0.020
 IMA  plan-4  C13   0.020
 IMA  plan-4  C14   0.020
 IMA  plan-4  C15   0.020
 IMA  plan-4  C16   0.020
 IMA  plan-4  C17   0.020
 IMA  plan-4  N18   0.020
 IMA  plan-4  C19   0.020
 IMA  plan-4  C20   0.020
 IMA  plan-4  C21   0.020
 IMA  plan-4  O1    0.020
 IMA  plan-4  H12   0.020
 IMA  plan-4  H13   0.020
 IMA  plan-4  H16   0.020
 IMA  plan-4  H17   0.020
 IMA  plan-5  C19   0.020
 IMA  plan-5  C21   0.020
 IMA  plan-5  N22   0.020
 IMA  plan-5  C23   0.020
 IMA  plan-5  O27   0.020
 IMA  plan-5  H22   0.020
 IMA  plan-6  C31   0.020
 IMA  plan-6  C36   0.020
 IMA  plan-6  N37   0.020
 IMA  plan-6  N38   0.020
 IMA  plan-6  H371  0.020
 IMA  plan-6  H372  0.020
 IMA  plan-6  H38   0.020

