# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 12:00:23 2022
#   Inital geometry file: a 202 line input string
#   Ligand name: N,N'-(9-{[4-(dimethylamino)phenyl]amino}acridine-3,6-diyl)bis(3-pyrrolidin-1-ylpropanamide)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc5cc(NC(=O)CCN6CCCC6)ccc25)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
 BRA  BRA  N,N'-(9-{[4-(dimethylamino)phenyl]amino}acridine-3,6-diyl)bis(3-pyrrolidin-1-ylpropanamide)  ligand  87  44  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BRA
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
 BRA  C40   C  CH2   0  -0.336    6.6403   7.1060   0.9304
 BRA  C41   C  CH2   0  -0.486    8.0631   7.5962   0.6775
 BRA  C42   C  CH2   0  -0.469    8.8685   6.3006   0.4467
 BRA  C43   C  CH2   0  -0.292    7.8174   5.1854   0.4706
 BRA  N39   N  NT    0  -0.424    6.5680   5.8675   0.1753
 BRA  C38   C  CH2   0  -0.263    5.3751   5.1037   0.4508
 BRA  C37   C  CH2   0  -0.556    5.2291   3.9198  -0.4953
 BRA  C36   C  C     0   0.541    3.9008   3.2143  -0.3318
 BRA  O52   O  O     0  -0.567    2.8792   3.8035  -0.0335
 BRA  N17   N  NH1   0  -0.701    3.9534   1.8767  -0.5781
 BRA  C3    C  CR6   0   0.429    2.9234   0.9391  -0.5947
 BRA  C4    C  CR16  0  -0.340    1.6004   1.2095  -0.3709
 BRA  C2    C  CR16  0  -0.364    3.3186  -0.3964  -0.8940
 BRA  C1    C  CR16  0  -0.363    2.4110  -1.4063  -0.9187
 BRA  C6    C  CR66  0   0.177    1.0355  -1.1727  -0.6523
 BRA  C10   C  CR6   0   0.269    0.0426  -2.1807  -0.6680
 BRA  N19   N  NH1   0  -0.799    0.3415  -3.4950  -0.8674
 BRA  C28   C  CR6   0   0.450    1.4267  -4.1899  -0.2845
 BRA  C29   C  CR16  0  -0.337    1.8280  -3.9511   1.0249
 BRA  C24   C  CR16  0  -0.371    2.8842  -4.6445   1.5849
 BRA  C25   C  CR6   0   0.456    3.5800  -5.6319   0.8608
 BRA  N15   N  NT    0  -0.523    4.6359  -6.3110   1.4098
 BRA  C16   C  CH3   0  -0.497    4.9175  -6.1626   2.8176
 BRA  C18   C  CH3   0  -0.502    5.1851  -7.4530   0.7181
 BRA  C26   C  CR16  0  -0.436    3.1392  -5.8854  -0.4511
 BRA  C27   C  CR16  0  -0.357    2.0969  -5.1667  -1.0098
 BRA  C5    C  CR66  0   0.102    0.6249   0.1746  -0.4231
 BRA  N7    N  N     0  -0.487   -0.6468   0.5469  -0.2755
 BRA  C8    C  CR66  0   0.093   -1.5900  -0.3927  -0.3380
 BRA  C11   C  CR16  0  -0.298   -2.9381   0.0367  -0.1954
 BRA  C9    C  CR66  0   0.068   -1.3047  -1.7783  -0.5122
 BRA  C14   C  CR16  0  -0.297   -2.3939  -2.6869  -0.4778
 BRA  C13   C  CR16  0  -0.289   -3.6734  -2.2555  -0.3315
 BRA  C12   C  CR6   0   0.363   -3.9663  -0.8679  -0.1949
 BRA  N21   N  NH1   0  -0.781   -5.3146  -0.5528  -0.0490
 BRA  C44   C  C     0   0.523   -5.9001   0.6628   0.1510
 BRA  O53   O  O     0  -0.427   -5.2853   1.7098   0.1673
 BRA  C45   C  CH2   0  -0.596   -7.3934   0.5841   0.3889
 BRA  C46   C  CH2   0  -0.309   -8.1053   1.8835   0.0460
 BRA  N47   N  NR5   0  -0.413   -9.4914   1.8618   0.4475
 BRA  C48   C  CH2   0  -0.252  -10.3350   0.9429  -0.2973
 BRA  C49   C  CH2   0  -0.470  -11.7610   1.3690   0.0676
 BRA  C50   C  CH2   0  -0.451  -11.6192   2.8358   0.5262
 BRA  C51   C  CH2   0  -0.271  -10.1430   3.1511   0.3004
 BRA  H40   H  HCH2  0   0.228    6.4818   6.9338   2.0091
 BRA  H40A  H  HCH2  0   0.257    5.8752   7.8115   0.5987
 BRA  H41   H  HCH2  0   0.262    8.0940   8.2313  -0.2080
 BRA  H41A  H  HCH2  0   0.221    8.4423   8.1860   1.5114
 BRA  H42   H  HCH2  0   0.260    9.3887   6.3304  -0.5108
 BRA  H42A  H  HCH2  0   0.248    9.6238   6.1401   1.2152
 BRA  H43   H  HCH2  0   0.191    8.0265   4.3974  -0.2549
 BRA  H43A  H  HCH2  0   0.208    7.7876   4.7104   1.4663
 BRA  H38   H  HCH2  0   0.213    5.3544   4.7443   1.4946
 BRA  H38A  H  HCH2  0   0.218    4.5129   5.7617   0.3296
 BRA  H37   H  HCH2  0   0.293    5.2865   4.2777  -1.5288
 BRA  H37A  H  HCH2  0   0.262    6.0543   3.2164  -0.3674
 BRA  HN17  H  HNH1  0   0.391    4.8643   1.5069  -0.8014
 BRA  H4    H  HCR6  0   0.278    1.2461   2.2059  -0.1661
 BRA  H2    H  HCR6  0   0.281    4.3585  -0.6093  -1.1107
 BRA  H1    H  HCR6  0   0.268    2.7605  -2.3974  -1.1645
 BRA  HN19  H  HNH1  0   0.393   -0.4228  -4.0841  -1.1558
 BRA  H29   H  HCR6  0   0.231    1.3113  -3.2126   1.6257
 BRA  H24   H  HCR6  0   0.230    3.1500  -4.4196   2.6077
 BRA  H16   H  HCH3  0   0.253    4.0922  -6.4963   3.4565
 BRA  H16A  H  HCH3  0   0.263    5.7943  -6.7523   3.0718
 BRA  H16B  H  HCH3  0   0.205    5.1426  -5.1259   3.0753
 BRA  H18   H  HCH3  0   0.242    5.5584  -7.1839  -0.2715
 BRA  H18A  H  HCH3  0   0.257    6.0306  -7.8375   1.2814
 BRA  H18B  H  HCH3  0   0.215    4.4627  -8.2673   0.5939
 BRA  H26   H  HCR6  0   0.245    3.6138  -6.6406  -1.0607
 BRA  H27   H  HCR6  0   0.248    1.8023  -5.3744  -2.0311
 BRA  H11   H  HCR6  0   0.270   -3.1054   1.0946  -0.0798
 BRA  H14   H  HCR6  0   0.266   -2.2305  -3.7543  -0.5481
 BRA  H13   H  HCR6  0   0.258   -4.4803  -2.9775  -0.3029
 BRA  HN21  H  HNH1  0   0.373   -5.9384  -1.3445  -0.0525
 BRA  H45   H  HCH2  0   0.309   -7.8197  -0.2542  -0.1677
 BRA  H45A  H  HCH2  0   0.316   -7.5503   0.3576   1.4491
 BRA  H46   H  HCH2  0   0.276   -7.6132   2.7052   0.5690
 BRA  H46A  H  HCH2  0   0.201   -7.9992   2.0893  -1.0337
 BRA  H48   H  HCH2  0   0.130  -10.1730   1.0445  -1.3847
 BRA  H48A  H  HCH2  0   0.263  -10.1297  -0.0968  -0.0361
 BRA  H49   H  HCH2  0   0.270  -12.4317   1.2630  -0.7843
 BRA  H49A  H  HCH2  0   0.184  -12.1614   0.7483   0.8693
 BRA  H50   H  HCH2  0   0.278  -12.2658   3.5156  -0.0277
 BRA  H50A  H  HCH2  0   0.198  -11.8739   2.9362   1.5816
 BRA  H51   H  HCH2  0   0.221   -9.7397   3.8757   1.0111
 BRA  H51A  H  HCH2  0   0.177   -9.9929   3.5667  -0.7114

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
 BRA  C40  N39   single    1.452  0.020  1.452
 BRA  C40  C41   single    1.526  0.020  1.526
 BRA  C40  H40   single    0.970  0.020  1.090
 BRA  C40  H40A  single    0.970  0.020  1.090
 BRA  C42  C41   single    1.543  0.020  1.543
 BRA  C41  H41   single    0.970  0.020  1.090
 BRA  C41  H41A  single    0.970  0.020  1.090
 BRA  C43  C42   single    1.533  0.020  1.533
 BRA  C42  H42   single    0.970  0.020  1.090
 BRA  C42  H42A  single    0.970  0.020  1.090
 BRA  C43  N39   single    1.454  0.020  1.454
 BRA  C43  H43   single    0.970  0.020  1.090
 BRA  C43  H43A  single    0.970  0.020  1.090
 BRA  C38  N39   single    1.443  0.020  1.443
 BRA  C38  C37   single    1.522  0.020  1.522
 BRA  C38  H38   single    0.970  0.020  1.090
 BRA  C38  H38A  single    0.970  0.020  1.090
 BRA  C36  C37   single    1.513  0.020  1.513
 BRA  C37  H37   single    0.970  0.020  1.090
 BRA  C37  H37A  single    0.970  0.020  1.090
 BRA  N17  C36   single    1.361  0.020  1.361
 BRA  C36  O52   double    1.216  0.020  1.216
 BRA  C3   N17   single    1.393  0.020  1.393
 BRA  N17  HN17  single    0.860  0.020  1.020
 BRA  C4   C3    aromatic  1.369  0.020  1.369
 BRA  C3   C2    aromatic  1.425  0.020  1.425
 BRA  C5   C4    aromatic  1.423  0.020  1.423
 BRA  C4   H4    single    0.930  0.020  1.080
 BRA  C1   C2    aromatic  1.358  0.020  1.358
 BRA  C2   H2    single    0.930  0.020  1.080
 BRA  C6   C1    aromatic  1.420  0.020  1.420
 BRA  C1   H1    single    0.930  0.020  1.080
 BRA  C5   C6    aromatic  1.427  0.020  1.427
 BRA  C10  C6    aromatic  1.415  0.020  1.415
 BRA  C9   C10   aromatic  1.415  0.020  1.415
 BRA  C10  N19   single    1.363  0.020  1.363
 BRA  C28  N19   single    1.414  0.020  1.414
 BRA  N19  HN19  single    0.890  0.020  1.040
 BRA  C29  C28   aromatic  1.390  0.020  1.390
 BRA  C28  C27   aromatic  1.389  0.020  1.389
 BRA  C24  C29   aromatic  1.382  0.020  1.382
 BRA  C29  H29   single    0.930  0.020  1.080
 BRA  C24  C25   aromatic  1.408  0.020  1.408
 BRA  C24  H24   single    0.930  0.020  1.080
 BRA  N15  C25   single    1.370  0.020  1.370
 BRA  C25  C26   aromatic  1.407  0.020  1.407
 BRA  C18  N15   single    1.444  0.020  1.444
 BRA  N15  C16   single    1.443  0.020  1.443
 BRA  C16  H16   single    0.970  0.020  1.090
 BRA  C16  H16A  single    0.970  0.020  1.090
 BRA  C16  H16B  single    0.970  0.020  1.090
 BRA  C18  H18   single    0.970  0.020  1.090
 BRA  C18  H18A  single    0.970  0.020  1.090
 BRA  C18  H18B  single    0.970  0.020  1.090
 BRA  C26  C27   aromatic  1.384  0.020  1.384
 BRA  C26  H26   single    0.930  0.020  1.080
 BRA  C27  H27   single    0.930  0.020  1.080
 BRA  N7   C5    aromatic  1.333  0.020  1.333
 BRA  N7   C8    aromatic  1.333  0.020  1.333
 BRA  C11  C8    aromatic  1.422  0.020  1.422
 BRA  C8   C9    aromatic  1.425  0.020  1.425
 BRA  C11  C12   aromatic  1.370  0.020  1.370
 BRA  C11  H11   single    0.930  0.020  1.080
 BRA  C14  C9    aromatic  1.419  0.020  1.419
 BRA  C13  C14   aromatic  1.358  0.020  1.358
 BRA  C14  H14   single    0.930  0.020  1.080
 BRA  C12  C13   aromatic  1.425  0.020  1.425
 BRA  C13  H13   single    0.930  0.020  1.080
 BRA  N21  C12   single    1.392  0.020  1.392
 BRA  C44  N21   single    1.364  0.020  1.364
 BRA  N21  HN21  single    0.860  0.020  1.020
 BRA  O53  C44   double    1.214  0.020  1.214
 BRA  C45  C44   single    1.514  0.020  1.514
 BRA  C46  C45   single    1.521  0.020  1.521
 BRA  C45  H45   single    0.970  0.020  1.090
 BRA  C45  H45A  single    0.970  0.020  1.090
 BRA  N47  C46   single    1.443  0.020  1.443
 BRA  C46  H46   single    0.970  0.020  1.090
 BRA  C46  H46A  single    0.970  0.020  1.090
 BRA  C48  N47   single    1.453  0.020  1.453
 BRA  N47  C51   single    1.452  0.020  1.452
 BRA  C48  C49   single    1.532  0.020  1.532
 BRA  C48  H48   single    0.970  0.020  1.090
 BRA  C48  H48A  single    0.970  0.020  1.090
 BRA  C49  C50   single    1.543  0.020  1.543
 BRA  C49  H49   single    0.970  0.020  1.090
 BRA  C49  H49A  single    0.970  0.020  1.090
 BRA  C50  C51   single    1.526  0.020  1.526
 BRA  C50  H50   single    0.970  0.020  1.090
 BRA  C50  H50A  single    0.970  0.020  1.090
 BRA  C51  H51   single    0.970  0.020  1.090
 BRA  C51  H51A  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
 BRA  H40A  C40  H40   107.27  3.000
 BRA  H40A  C40  N39   110.99  3.000
 BRA  H40   C40  N39   111.59  3.000
 BRA  H40A  C40  C41   113.28  3.000
 BRA  H40   C40  C41   110.24  3.000
 BRA  N39   C40  C41   103.54  3.000
 BRA  H41A  C41  H41   107.24  3.000
 BRA  H41A  C41  C42   112.79  3.000
 BRA  H41   C41  C42   110.66  3.000
 BRA  H41A  C41  C40   111.82  3.000
 BRA  H41   C41  C40   110.38  3.000
 BRA  C42   C41  C40   103.99  3.000
 BRA  H42A  C42  H42   107.02  3.000
 BRA  H42A  C42  C43   110.93  3.000
 BRA  H42   C42  C43   111.15  3.000
 BRA  H42A  C42  C41   112.34  3.000
 BRA  H42   C42  C41   110.96  3.000
 BRA  C43   C42  C41   104.52  3.000
 BRA  H43A  C43  H43   107.11  3.000
 BRA  H43A  C43  N39   111.22  3.000
 BRA  H43   C43  N39   111.62  3.000
 BRA  H43A  C43  C42   110.23  3.000
 BRA  H43   C43  C42   112.56  3.000
 BRA  N39   C43  C42   104.17  3.000
 BRA  C38   N39  C43   115.04  3.000
 BRA  C38   N39  C40   113.16  3.000
 BRA  C43   N39  C40   104.58  3.000
 BRA  H38A  C38  H38   106.64  3.000
 BRA  H38A  C38  C37   108.91  3.000
 BRA  H38   C38  C37   109.43  3.000
 BRA  H38A  C38  N39   108.22  3.000
 BRA  H38   C38  N39   111.61  3.000
 BRA  C37   C38  N39   111.86  3.000
 BRA  H37A  C37  H37   106.34  3.000
 BRA  H37A  C37  C36   110.52  3.000
 BRA  H37   C37  C36   107.48  3.000
 BRA  H37A  C37  C38   110.84  3.000
 BRA  H37   C37  C38   109.11  3.000
 BRA  C36   C37  C38   112.31  3.000
 BRA  N17   C36  O52   123.56  3.000
 BRA  O52   C36  C37   122.55  3.000
 BRA  N17   C36  C37   113.88  3.000
 BRA  HN17  N17  C3    114.75  3.000
 BRA  HN17  N17  C36   115.82  3.000
 BRA  C3    N17  C36   129.43  3.000
 BRA  C2    C3   C4    119.18  3.000
 BRA  C2    C3   N17   115.37  3.000
 BRA  C4    C3   N17   125.44  3.000
 BRA  H4    C4   C5    117.01  3.000
 BRA  H4    C4   C3    122.12  3.000
 BRA  C5    C4   C3    120.86  3.000
 BRA  H2    C2   C1    119.46  3.000
 BRA  H2    C2   C3    119.51  3.000
 BRA  C1    C2   C3    121.04  3.000
 BRA  H1    C1   C6    120.49  3.000
 BRA  H1    C1   C2    118.07  3.000
 BRA  C6    C1   C2    121.43  3.000
 BRA  C5    C6   C10   118.20  3.000
 BRA  C10   C6   C1    124.08  3.000
 BRA  C5    C6   C1    117.65  3.000
 BRA  C9    C10  N19   119.96  3.000
 BRA  N19   C10  C6    122.33  3.000
 BRA  C9    C10  C6    117.67  3.000
 BRA  HN19  N19  C28   114.39  3.000
 BRA  HN19  N19  C10   116.08  3.000
 BRA  C28   N19  C10   125.59  3.000
 BRA  C27   C28  C29   118.25  3.000
 BRA  C27   C28  N19   120.04  3.000
 BRA  C29   C28  N19   121.69  3.000
 BRA  H29   C29  C24   118.81  3.000
 BRA  H29   C29  C28   120.12  3.000
 BRA  C24   C29  C28   121.07  3.000
 BRA  H24   C24  C25   120.74  3.000
 BRA  H24   C24  C29   117.85  3.000
 BRA  C25   C24  C29   121.40  3.000
 BRA  C26   C25  N15   121.72  3.000
 BRA  C26   C25  C24   116.80  3.000
 BRA  N15   C25  C24   121.48  3.000
 BRA  C18   N15  C16   118.33  3.000
 BRA  C16   N15  C25   119.35  3.000
 BRA  C18   N15  C25   119.55  3.000
 BRA  H16B  C16  H16A  107.08  3.000
 BRA  H16B  C16  H16   107.88  3.000
 BRA  H16A  C16  H16   107.82  3.000
 BRA  H16B  C16  N15   111.60  3.000
 BRA  H16A  C16  N15   109.25  3.000
 BRA  H16   C16  N15   112.98  3.000
 BRA  H18B  C18  H18A  108.00  3.000
 BRA  H18B  C18  H18   107.82  3.000
 BRA  H18A  C18  H18   106.93  3.000
 BRA  H18B  C18  N15   113.04  3.000
 BRA  H18A  C18  N15   109.12  3.000
 BRA  H18   C18  N15   111.69  3.000
 BRA  H26   C26  C27   117.78  3.000
 BRA  H26   C26  C25   120.96  3.000
 BRA  C27   C26  C25   121.25  3.000
 BRA  H27   C27  C26   119.08  3.000
 BRA  H27   C27  C28   119.73  3.000
 BRA  C26   C27  C28   121.19  3.000
 BRA  N7    C5   C6    123.77  3.000
 BRA  N7    C5   C4    116.53  3.000
 BRA  C6    C5   C4    119.69  3.000
 BRA  C8    N7   C5    118.22  3.000
 BRA  C9    C8   C11   119.71  3.000
 BRA  C9    C8   N7    123.32  3.000
 BRA  C11   C8   N7    116.96  3.000
 BRA  H11   C11  C12   122.14  3.000
 BRA  H11   C11  C8    117.04  3.000
 BRA  C12   C11  C8    120.82  3.000
 BRA  C14   C9   C8    117.77  3.000
 BRA  C14   C9   C10   123.47  3.000
 BRA  C8    C9   C10   118.73  3.000
 BRA  H14   C14  C13   117.55  3.000
 BRA  H14   C14  C9    120.95  3.000
 BRA  C13   C14  C9    121.49  3.000
 BRA  H13   C13  C12   119.58  3.000
 BRA  H13   C13  C14   119.53  3.000
 BRA  C12   C13  C14   120.89  3.000
 BRA  N21   C12  C13   115.44  3.000
 BRA  N21   C12  C11   125.28  3.000
 BRA  C13   C12  C11   119.27  3.000
 BRA  HN21  N21  C44   115.78  3.000
 BRA  HN21  N21  C12   114.91  3.000
 BRA  C44   N21  C12   129.25  3.000
 BRA  C45   C44  O53   122.82  3.000
 BRA  C45   C44  N21   113.58  3.000
 BRA  O53   C44  N21   123.58  3.000
 BRA  H45A  C45  H45   106.17  3.000
 BRA  H45A  C45  C46   109.13  3.000
 BRA  H45   C45  C46   110.97  3.000
 BRA  H45A  C45  C44   107.70  3.000
 BRA  H45   C45  C44   110.16  3.000
 BRA  C46   C45  C44   112.45  3.000
 BRA  H46A  C46  H46   106.56  3.000
 BRA  H46A  C46  N47   111.54  3.000
 BRA  H46   C46  N47   108.13  3.000
 BRA  H46A  C46  C45   109.55  3.000
 BRA  H46   C46  C45   108.92  3.000
 BRA  N47   C46  C45   111.97  3.000
 BRA  C51   N47  C48   104.42  3.000
 BRA  C51   N47  C46   112.92  3.000
 BRA  C48   N47  C46   115.13  3.000
 BRA  H48A  C48  H48   107.20  3.000
 BRA  H48A  C48  C49   112.51  3.000
 BRA  H48   C48  C49   110.22  3.000
 BRA  H48A  C48  N47   111.75  3.000
 BRA  H48   C48  N47   111.19  3.000
 BRA  C49   C48  N47   104.03  3.000
 BRA  H49A  C49  H49   107.07  3.000
 BRA  H49A  C49  C50   110.88  3.000
 BRA  H49   C49  C50   112.42  3.000
 BRA  H49A  C49  C48   111.02  3.000
 BRA  H49   C49  C48   111.08  3.000
 BRA  C50   C49  C48   104.45  3.000
 BRA  H50A  C50  H50   107.22  3.000
 BRA  H50A  C50  C51   110.50  3.000
 BRA  H50   C50  C51   111.71  3.000
 BRA  H50A  C50  C49   110.71  3.000
 BRA  H50   C50  C49   112.79  3.000
 BRA  C51   C50  C49   103.96  3.000
 BRA  H51A  C51  H51   107.25  3.000
 BRA  H51A  C51  C50   110.17  3.000
 BRA  H51   C51  C50   113.45  3.000
 BRA  H51A  C51  N47   111.47  3.000
 BRA  H51   C51  N47   110.94  3.000
 BRA  C50   C51  N47   103.63  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
 BRA  CONST_01  C6    C5   C4   C3      0.00   0.0  0
 BRA  CONST_02  N7    C5   C4   C3    180.00   0.0  0
 BRA  CONST_03  C6    C1   C2   C3      0.00   0.0  0
 BRA  CONST_04  C1    C2   C3   C4      0.00   0.0  0
 BRA  CONST_05  C1    C6   C5   C4      0.00   0.0  0
 BRA  CONST_06  C10   C6   C5   C4    180.00   0.0  0
 BRA  CONST_07  C8    N7   C5   C4    180.00   0.0  0
 BRA  CONST_08  C5    C4   C3   C2      0.00   0.0  0
 BRA  CONST_09  C5    C6   C1   C2      0.00   0.0  0
 BRA  CONST_10  C10   C6   C1   C2    180.00   0.0  0
 BRA  CONST_11  N7    C5   C6   C1    180.00   0.0  0
 BRA  CONST_12  C9    C10  C6   C1    180.00   0.0  0
 BRA  CONST_13  C8    N7   C5   C6      0.00   0.0  0
 BRA  CONST_14  C8    C9   C10  C6      0.00   0.0  0
 BRA  CONST_15  C14   C9   C10  C6    180.00   0.0  0
 BRA  CONST_16  N7    C5   C6   C10     0.00   0.0  0
 BRA  CONST_17  N7    C8   C9   C10     0.00   0.0  0
 BRA  CONST_18  C11   C8   C9   C10   180.00   0.0  0
 BRA  CONST_19  C13   C14  C9   C10   180.00   0.0  0
 BRA  CONST_20  C25   C24  C29  C28     0.00   0.0  0
 BRA  CONST_21  C25   C26  C27  C28     0.00   0.0  0
 BRA  CONST_22  C26   C27  C28  C29     0.00   0.0  0
 BRA  CONST_23  C26   C25  C24  C29     0.00   0.0  0
 BRA  CONST_24  C27   C28  C29  C24     0.00   0.0  0
 BRA  CONST_25  C27   C26  C25  C24     0.00   0.0  0
 BRA  CONST_26  C9    C10  C6   C5      0.00   0.0  0
 BRA  CONST_27  C11   C8   N7   C5    180.00   0.0  0
 BRA  CONST_28  C9    C8   N7   C5      0.00   0.0  0
 BRA  CONST_29  C12   C11  C8   N7    180.00   0.0  0
 BRA  CONST_30  C14   C9   C8   N7    180.00   0.0  0
 BRA  CONST_31  C13   C12  C11  C8      0.00   0.0  0
 BRA  CONST_32  C13   C14  C9   C8      0.00   0.0  0
 BRA  CONST_33  C14   C9   C8   C11     0.00   0.0  0
 BRA  CONST_34  C14   C13  C12  C11     0.00   0.0  0
 BRA  CONST_35  C12   C11  C8   C9      0.00   0.0  0
 BRA  CONST_36  C12   C13  C14  C9      0.00   0.0  0
 BRA  CONST_37  C5    C4   C3   N17   180.00   0.0  0
 BRA  CONST_38  C1    C2   C3   N17   180.00   0.0  0
 BRA  CONST_39  N19   C10  C6   C1      0.00   0.0  0
 BRA  CONST_40  C5    C6   C10  N19   180.00   0.0  0
 BRA  CONST_41  C8    C9   C10  N19   180.00   0.0  0
 BRA  CONST_42  C14   C9   C10  N19     0.00   0.0  0
 BRA  CONST_43  C24   C29  C28  N19   180.00   0.0  0
 BRA  CONST_44  C26   C27  C28  N19   180.00   0.0  0
 BRA  CONST_45  N15   C25  C24  C29   180.00   0.0  0
 BRA  CONST_46  C27   C26  C25  N15   180.00   0.0  0
 BRA  CONST_47  N21   C12  C11  C8    180.00   0.0  0
 BRA  CONST_48  N21   C12  C13  C14   180.00   0.0  0
 BRA  CONST_49  H1    C1   C2   C3    180.00   0.0  0
 BRA  CONST_50  H2    C2   C3   C4    180.00   0.0  0
 BRA  CONST_51  H4    C4   C3   C2    180.00   0.0  0
 BRA  CONST_52  H14   C14  C9   C10     0.00   0.0  0
 BRA  CONST_53  H24   C24  C29  C28   180.00   0.0  0
 BRA  CONST_54  H26   C26  C27  C28   180.00   0.0  0
 BRA  CONST_55  H27   C27  C28  C29   180.00   0.0  0
 BRA  CONST_56  H29   C29  C24  C25   180.00   0.0  0
 BRA  CONST_57  H11   C11  C8   N7      0.00   0.0  0
 BRA  CONST_58  H13   C13  C12  C11   180.00   0.0  0
 BRA  CONST_59  C4    C3   N17  C36     0.00   0.0  0
 BRA  CONST_60  C2    C3   N17  C36   180.00   0.0  0
 BRA  CONST_61  C18   N15  C25  C24   180.00   0.0  0
 BRA  CONST_62  C16   N15  C25  C24     0.00   0.0  0
 BRA  CONST_63  C26   C25  N15  C16   180.00   0.0  0
 BRA  CONST_64  C26   C25  N15  C18     0.00   0.0  0
 BRA  CONST_65  C44   N21  C12  C11     0.00   0.0  0
 BRA  CONST_66  C44   N21  C12  C13   180.00   0.0  0
 BRA  CONST_67  HN17  N17  C3   C4    180.00   0.0  0
 BRA  CONST_68  HN21  N21  C12  C11   180.00   0.0  0
 BRA  CONST_69  C3    N17  C36  C37   180.00   0.0  0
 BRA  CONST_70  C3    N17  C36  O52     0.00   0.0  0
 BRA  CONST_71  O53   C44  N21  C12     0.00   0.0  0
 BRA  CONST_72  C45   C44  N21  C12   180.00   0.0  0
 BRA  Var_01    C42   C43  N39  C40   -41.01  30.0  1
 BRA  Var_02    C43   C42  C41  C40     4.58  30.0  1
 BRA  Var_03    C43   N39  C40  C41    44.08  30.0  1
 BRA  Var_04    N39   C43  C42  C41    21.45  30.0  1
 BRA  Var_05    N39   C40  C41  C42   -29.07  30.0  1
 BRA  Var_06    C50   C49  C48  N47    22.61  30.0  1
 BRA  Var_07    C49   C50  C51  N47   -28.43  30.0  1
 BRA  Var_08    C50   C51  N47  C48    44.17  30.0  1
 BRA  Var_09    C51   C50  C49  C48     3.49  30.0  1
 BRA  Var_10    C51   N47  C48  C49   -41.77  30.0  1
 BRA  Var_11    C28   N19  C10  C6     42.80  30.0  2
 BRA  Var_12    C29   C28  N19  C10    37.92  30.0  3
 BRA  Var_13    C37   C38  N39  C40   171.77  30.0  3
 BRA  Var_14    C48   N47  C46  C45   -68.20  30.0  2
 BRA  Var_15    C36   C37  C38  N39  -172.84  30.0  3
 BRA  Var_16    N47   C46  C45  C44  -172.01  30.0  1
 BRA  Var_17    H18   C18  N15  C25    60.00  30.0  3
 BRA  Var_18    H16   C16  N15  C25    61.15  30.0  3
 BRA  Var_19    N17   C36  C37  C38  -148.24  30.0  2
 BRA  Var_20    C46   C45  C44  N21  -156.47  30.0  1

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
 BRA  plan-1  N19   0.020
 BRA  plan-1  C28   0.020
 BRA  plan-1  C29   0.020
 BRA  plan-1  C24   0.020
 BRA  plan-1  C25   0.020
 BRA  plan-1  N15   0.020
 BRA  plan-1  C26   0.020
 BRA  plan-1  C27   0.020
 BRA  plan-1  H29   0.020
 BRA  plan-1  H24   0.020
 BRA  plan-1  H26   0.020
 BRA  plan-1  H27   0.020
 BRA  plan-2  N17   0.020
 BRA  plan-2  C3    0.020
 BRA  plan-2  C4    0.020
 BRA  plan-2  C2    0.020
 BRA  plan-2  C1    0.020
 BRA  plan-2  C6    0.020
 BRA  plan-2  C10   0.020
 BRA  plan-2  N19   0.020
 BRA  plan-2  C5    0.020
 BRA  plan-2  N7    0.020
 BRA  plan-2  C8    0.020
 BRA  plan-2  C11   0.020
 BRA  plan-2  C9    0.020
 BRA  plan-2  C14   0.020
 BRA  plan-2  C13   0.020
 BRA  plan-2  C12   0.020
 BRA  plan-2  N21   0.020
 BRA  plan-2  H4    0.020
 BRA  plan-2  H2    0.020
 BRA  plan-2  H1    0.020
 BRA  plan-2  H11   0.020
 BRA  plan-2  H14   0.020
 BRA  plan-2  H13   0.020
 BRA  plan-3  C25   0.020
 BRA  plan-3  N15   0.020
 BRA  plan-3  C16   0.020
 BRA  plan-3  C18   0.020
 BRA  plan-4  C37   0.020
 BRA  plan-4  C36   0.020
 BRA  plan-4  O52   0.020
 BRA  plan-4  N17   0.020
 BRA  plan-4  C3    0.020
 BRA  plan-4  HN17  0.020
 BRA  plan-5  C12   0.020
 BRA  plan-5  N21   0.020
 BRA  plan-5  C44   0.020
 BRA  plan-5  O53   0.020
 BRA  plan-5  C45   0.020
 BRA  plan-5  HN21  0.020

