# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 03:03:46 2020
#   Inital geometry file: a 190 line input string
#   Ligand name: 31-(dimethylamino)-5,15,25,32-tetraazaheptacyclo[28.2.2.1~5,12~.1~18,25~.0~6,11~.0~13,17~.0~19,24~]hexatriaconta-1(32),6,8,10,12(36),13(17),18(35),19,21,23,30,33-dodecaene-14,16-dione (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1nc2CCCn3cc(c4ccccc34)C5=C(C(=O)NC5=O)c6cn(CCCCc1cc2)c7ccccc67
#
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
 BIM  BIM  '31-(dimethylamino)-5,15,25,32-tetraazaheptacyclo[28.2.2.1~5,12~.1~18,25~.0~6,11~.0~13,17~.0~19,24~]hexatriaconta-1(32),6,8,10,12(36),13(17),18(35),19,21,23,30,33-dodecaene-14,16-dione (non-preferred name)'  ligand  74  41  .  2021-08-06  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BIM
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
 BIM  C1    C  CR5   0   0.552   5.3251  -0.4192  -3.9443
 BIM  C3    C  CR5   0  -0.157   5.5842  -0.6337  -2.4873
 BIM  C4    C  CR5   0   0.540   3.9957   1.0054  -2.7930
 BIM  C5    C  CR5   0  -0.071   4.7554   0.1768  -1.7921
 BIM  C6    C  CR5   0  -0.018   4.5397   0.3497  -0.3764
 BIM  C7    C  CR56  0   0.030   3.2989   0.6014   0.3179
 BIM  C8    C  CR15  0  -0.047   5.5073   0.3084   0.5990
 BIM  N10   N  NR5   0  -0.518   4.9777   0.5556   1.8180
 BIM  C11   C  CR5   0  -0.035   6.5950  -1.5939  -2.0848
 BIM  C12   C  CR15  0  -0.051   6.6200  -2.9102  -2.4716
 BIM  C15   C  CR56  0   0.388   8.4968  -2.6110  -1.3313
 BIM  C16   C  CR16  0  -0.387   1.9520   0.6681  -0.0582
 BIM  C17   C  CR16  0  -0.265   0.9915   0.8819   0.9103
 BIM  C18   C  CR16  0  -0.307   2.6570   0.9442   2.6677
 BIM  C19   C  CR16  0  -0.281   1.3406   1.0289   2.2611
 BIM  C21   C  CR16  0  -0.267   9.6980  -0.3765  -0.2617
 BIM  C23   C  CR16  0  -0.276  10.3250  -1.6288  -0.1791
 BIM  O25   O  O     0  -0.399   5.8483  -0.9827  -4.8730
 BIM  C27   C  CH2   0  -0.444   8.0743  -5.9094  -1.2961
 BIM  C30   C  CR16  0  -0.321   5.1895  -4.4396   0.5032
 BIM  C32   C  CR16  0  -0.177   4.9063  -3.7678   1.6769
 BIM  C33   C  CR6   0   0.304   6.9436  -4.5835   2.5852
 BIM  C34   C  CR6   0   0.028   5.7724  -3.8346   2.7652
 BIM  C35   C  CH2   0  -0.339   5.7541   0.5804   3.0437
 BIM  C36   C  CH2   0  -0.432   6.1738  -0.8144   3.4824
 BIM  C37   C  CH2   0  -0.505   5.3923  -3.1580   4.0590
 BIM  C38   C  CH2   0  -0.445   5.0001  -1.6914   3.8916
 BIM  C40   C  CH3   0  -0.521   7.6505  -5.4982   4.7420
 BIM  C13   C  CR56  0   0.034   7.8231  -1.3718  -1.3749
 BIM  C20   C  CR16  0  -0.417   8.4629  -0.2372  -0.8637
 BIM  C22   C  CR16  0  -0.300   9.7417  -2.7570  -0.7230
 BIM  N14   N  NR5   0  -0.520   7.7408  -3.5276  -2.0141
 BIM  C26   C  CH2   0  -0.337   8.1678  -4.8608  -2.3922
 BIM  C28   C  CH2   0  -0.507   6.6643  -6.0855  -0.7335
 BIM  C29   C  CR6   0   0.262   6.3467  -5.2035   0.4428
 BIM  N31   N  N     0  -0.416   7.1941  -5.2461   1.4629
 BIM  N39   N  NT    0  -0.480   7.9554  -4.7082   3.5712
 BIM  C41   C  CH3   0  -0.524   8.7694  -3.5384   3.8051
 BIM  O24   O  O     0  -0.395   3.2389   1.9164  -2.5707
 BIM  N2    N  NR15  0  -0.731   4.3586   0.5546  -4.0368
 BIM  C9    C  CR56  0   0.371   3.6216   0.7210   1.6869
 BIM  H8    H  HCR5  0   0.292   6.5667   0.1470   0.4968
 BIM  H12   H  HCR5  0   0.291   5.8956  -3.4604  -3.0523
 BIM  H16   H  HCR6  0   0.240   1.6524   0.5449  -1.0892
 BIM  H17   H  HCR6  0   0.249  -0.0511   0.9346   0.6245
 BIM  H18   H  HCR6  0   0.262   2.9184   1.0361   3.7138
 BIM  H19   H  HCR6  0   0.253   0.5662   1.1984   2.9977
 BIM  H21   H  HCR6  0   0.248  10.1950   0.4954   0.1435
 BIM  H23   H  HCR6  0   0.249  11.2904  -1.7106   0.3030
 BIM  H271  H  HCH2  0   0.243   8.7688  -5.6932  -0.4822
 BIM  H272  H  HCH2  0   0.247   8.4102  -6.8482  -1.7412
 BIM  H30   H  HCR6  0   0.250   4.5143  -4.3921  -0.3407
 BIM  H32   H  HCR6  0   0.250   3.9879  -3.1970   1.7496
 BIM  H351  H  HCH2  0   0.266   5.1579   1.0678   3.8151
 BIM  H352  H  HCH2  0   0.276   6.6296   1.2106   2.8823
 BIM  H361  H  HCH2  0   0.241   6.8712  -0.7149   4.3186
 BIM  H362  H  HCH2  0   0.237   6.7371  -1.2893   2.6725
 BIM  H371  H  HCH2  0   0.258   4.5508  -3.7025   4.4977
 BIM  H372  H  HCH2  0   0.237   6.1991  -3.2253   4.7861
 BIM  H381  H  HCH2  0   0.231   4.1937  -1.6096   3.1585
 BIM  H382  H  HCH2  0   0.240   4.5848  -1.3240   4.8340
 BIM  H401  H  HCH3  0   0.238   7.0766  -6.3798   4.4557
 BIM  H402  H  HCH3  0   0.198   7.0852  -4.9703   5.5220
 BIM  H403  H  HCH3  0   0.233   8.5800  -5.8475   5.1980
 BIM  H20   H  HCR6  0   0.260   8.0122   0.7438  -0.9570
 BIM  H22   H  HCR6  0   0.258  10.2471  -3.7132  -0.6770
 BIM  H261  H  HCH2  0   0.266   9.1930  -4.8001  -2.7640
 BIM  H262  H  HCH2  0   0.268   7.5502  -5.1649  -3.2379
 BIM  H281  H  HCH2  0   0.261   6.5494  -7.1208  -0.3999
 BIM  H282  H  HCH2  0   0.241   5.9187  -5.9424  -1.5201
 BIM  H411  H  HCH3  0   0.237   9.0477  -3.0815   2.8547
 BIM  H412  H  HCH3  0   0.234   9.6923  -3.8344   4.3090
 BIM  H413  H  HCH3  0   0.200   8.2964  -2.7636   4.4244
 BIM  HN2   H  HNR5  0   0.423   4.0180   0.9425  -4.9046

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
 BIM  C1   C3    single    1.495  0.020  1.495
 BIM  C1   N2    single    1.375  0.020  1.375
 BIM  C1   O25   double    1.206  0.020  1.206
 BIM  C3   C11   single    1.451  0.020  1.451
 BIM  C3   C5    double    1.352  0.020  1.352
 BIM  C4   C5    single    1.505  0.020  1.505
 BIM  C4   O24   double    1.205  0.020  1.205
 BIM  C4   N2    single    1.372  0.020  1.372
 BIM  C5   C6    single    1.442  0.020  1.442
 BIM  C6   C7    single    1.444  0.020  1.444
 BIM  C6   C8    double    1.375  0.020  1.375
 BIM  C7   C9    aromatic  1.412  0.020  1.412
 BIM  C7   C16   single    1.400  0.020  1.400
 BIM  C8   N10   single    1.352  0.020  1.352
 BIM  C8   H8    single    0.930  0.020  1.080
 BIM  N10  C35   single    1.451  0.020  1.451
 BIM  N10  C9    single    1.372  0.020  1.372
 BIM  C11  C12   double    1.372  0.020  1.372
 BIM  C11  C13   single    1.436  0.020  1.436
 BIM  C12  N14   single    1.359  0.020  1.359
 BIM  C12  H12   single    0.930  0.020  1.080
 BIM  C15  N14   single    1.370  0.020  1.370
 BIM  C15  C22   single    1.393  0.020  1.393
 BIM  C15  C13   aromatic  1.411  0.020  1.411
 BIM  C16  C17   aromatic  1.381  0.020  1.381
 BIM  C16  H16   single    0.930  0.020  1.080
 BIM  C17  C19   aromatic  1.403  0.020  1.403
 BIM  C17  H17   single    0.930  0.020  1.080
 BIM  C18  C19   aromatic  1.380  0.020  1.380
 BIM  C18  C9    single    1.394  0.020  1.394
 BIM  C18  H18   single    0.930  0.020  1.080
 BIM  C19  H19   single    0.930  0.020  1.080
 BIM  C21  C23   aromatic  1.403  0.020  1.403
 BIM  C21  C20   aromatic  1.381  0.020  1.381
 BIM  C21  H21   single    0.930  0.020  1.080
 BIM  C23  C22   aromatic  1.382  0.020  1.382
 BIM  C23  H23   single    0.930  0.020  1.080
 BIM  C27  C28   single    1.528  0.020  1.528
 BIM  C27  C26   single    1.520  0.020  1.520
 BIM  C27  H271  single    0.970  0.020  1.090
 BIM  C27  H272  single    0.970  0.020  1.090
 BIM  C30  C29   aromatic  1.388  0.020  1.388
 BIM  C30  C32   aromatic  1.382  0.020  1.382
 BIM  C30  H30   single    0.930  0.020  1.080
 BIM  C32  C34   aromatic  1.392  0.020  1.392
 BIM  C32  H32   single    0.930  0.020  1.080
 BIM  C33  N39   single    1.418  0.020  1.418
 BIM  C33  N31   aromatic  1.327  0.020  1.327
 BIM  C33  C34   aromatic  1.402  0.020  1.402
 BIM  C34  C37   single    1.509  0.020  1.509
 BIM  C35  C36   single    1.521  0.020  1.521
 BIM  C35  H351  single    0.970  0.020  1.090
 BIM  C35  H352  single    0.970  0.020  1.090
 BIM  C36  C38   single    1.521  0.020  1.521
 BIM  C36  H361  single    0.970  0.020  1.090
 BIM  C36  H362  single    0.970  0.020  1.090
 BIM  C37  C38   single    1.527  0.020  1.527
 BIM  C37  H371  single    0.970  0.020  1.090
 BIM  C37  H372  single    0.970  0.020  1.090
 BIM  C38  H381  single    0.970  0.020  1.090
 BIM  C38  H382  single    0.970  0.020  1.090
 BIM  C40  N39   single    1.445  0.020  1.445
 BIM  C40  H401  single    0.970  0.020  1.090
 BIM  C40  H402  single    0.970  0.020  1.090
 BIM  C40  H403  single    0.970  0.020  1.090
 BIM  C13  C20   single    1.399  0.020  1.399
 BIM  C20  H20   single    0.930  0.020  1.080
 BIM  C22  H22   single    0.930  0.020  1.080
 BIM  N14  C26   single    1.450  0.020  1.450
 BIM  C26  H261  single    0.970  0.020  1.090
 BIM  C26  H262  single    0.970  0.020  1.090
 BIM  C28  C29   single    1.504  0.020  1.504
 BIM  C28  H281  single    0.970  0.020  1.090
 BIM  C28  H282  single    0.970  0.020  1.090
 BIM  C29  N31   aromatic  1.327  0.020  1.327
 BIM  N39  C41   single    1.444  0.020  1.444
 BIM  C41  H411  single    0.970  0.020  1.090
 BIM  C41  H412  single    0.970  0.020  1.090
 BIM  C41  H413  single    0.970  0.020  1.090
 BIM  N2   HN2   single    0.860  0.020  1.020

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
 BIM  N2    C1   O25   125.74  3.000
 BIM  O25   C1   C3    127.46  3.000
 BIM  N2    C1   C3    106.80  3.000
 BIM  C11   C3   C5    132.94  3.000
 BIM  C5    C3   C1    107.99  3.000
 BIM  C11   C3   C1    119.07  3.000
 BIM  N2    C4   O24   125.58  3.000
 BIM  N2    C4   C5    106.76  3.000
 BIM  O24   C4   C5    127.62  3.000
 BIM  C6    C5   C4    120.74  3.000
 BIM  C6    C5   C3    131.94  3.000
 BIM  C4    C5   C3    107.31  3.000
 BIM  C8    C6   C7    105.60  3.000
 BIM  C8    C6   C5    125.99  3.000
 BIM  C7    C6   C5    128.41  3.000
 BIM  C9    C7   C16   118.45  3.000
 BIM  C16   C7   C6    134.90  3.000
 BIM  C9    C7   C6    106.54  3.000
 BIM  H8    C8   N10   119.91  3.000
 BIM  H8    C8   C6    129.04  3.000
 BIM  N10   C8   C6    111.01  3.000
 BIM  C9    N10  C35   127.39  3.000
 BIM  C9    N10  C8    108.85  3.000
 BIM  C35   N10  C8    123.72  3.000
 BIM  C13   C11  C12   105.79  3.000
 BIM  C13   C11  C3    129.10  3.000
 BIM  C12   C11  C3    124.70  3.000
 BIM  H12   C12  N14   120.21  3.000
 BIM  H12   C12  C11   128.94  3.000
 BIM  N14   C12  C11   110.85  3.000
 BIM  N14   C15  C22   129.82  3.000
 BIM  C22   C15  C13   122.15  3.000
 BIM  N14   C15  C13   107.97  3.000
 BIM  H16   C16  C17   119.60  3.000
 BIM  H16   C16  C7    121.17  3.000
 BIM  C17   C16  C7    119.22  3.000
 BIM  H17   C17  C19   119.27  3.000
 BIM  H17   C17  C16   119.50  3.000
 BIM  C19   C17  C16   121.23  3.000
 BIM  H18   C18  C9    121.79  3.000
 BIM  H18   C18  C19   120.65  3.000
 BIM  C9    C18  C19   117.56  3.000
 BIM  H19   C19  C18   119.45  3.000
 BIM  H19   C19  C17   119.59  3.000
 BIM  C18   C19  C17   120.96  3.000
 BIM  H21   C21  C20   119.51  3.000
 BIM  H21   C21  C23   119.46  3.000
 BIM  C20   C21  C23   121.03  3.000
 BIM  H23   C23  C22   119.36  3.000
 BIM  H23   C23  C21   119.50  3.000
 BIM  C22   C23  C21   121.13  3.000
 BIM  H272  C27  H271  106.17  3.000
 BIM  H272  C27  C28   109.56  3.000
 BIM  H271  C27  C28   109.60  3.000
 BIM  H272  C27  C26   106.28  3.000
 BIM  H271  C27  C26   111.22  3.000
 BIM  C28   C27  C26   113.69  3.000
 BIM  H30   C30  C29   120.70  3.000
 BIM  H30   C30  C32   120.89  3.000
 BIM  C29   C30  C32   118.39  3.000
 BIM  H32   C32  C34   120.00  3.000
 BIM  H32   C32  C30   119.12  3.000
 BIM  C34   C32  C30   120.87  3.000
 BIM  N39   C33  N31   114.16  3.000
 BIM  N31   C33  C34   122.21  3.000
 BIM  N39   C33  C34   123.63  3.000
 BIM  C37   C34  C33   124.07  3.000
 BIM  C37   C34  C32   119.47  3.000
 BIM  C33   C34  C32   116.42  3.000
 BIM  H352  C35  H351  106.58  3.000
 BIM  H352  C35  C36   110.55  3.000
 BIM  H351  C35  C36   110.91  3.000
 BIM  H352  C35  N10   108.32  3.000
 BIM  H351  C35  N10   108.22  3.000
 BIM  C36   C35  N10   112.05  3.000
 BIM  H362  C36  H361  106.08  3.000
 BIM  H362  C36  C38   110.23  3.000
 BIM  H361  C36  C38   109.81  3.000
 BIM  H362  C36  C35   109.05  3.000
 BIM  H361  C36  C35   108.24  3.000
 BIM  C38   C36  C35   113.16  3.000
 BIM  H372  C37  H371  105.76  3.000
 BIM  H372  C37  C38   108.84  3.000
 BIM  H371  C37  C38   108.93  3.000
 BIM  H372  C37  C34   111.01  3.000
 BIM  H371  C37  C34   108.33  3.000
 BIM  C38   C37  C34   113.66  3.000
 BIM  H382  C38  H381  105.83  3.000
 BIM  H382  C38  C37   109.01  3.000
 BIM  H381  C38  C37   109.57  3.000
 BIM  H382  C38  C36   109.34  3.000
 BIM  H381  C38  C36   110.22  3.000
 BIM  C37   C38  C36   112.64  3.000
 BIM  H403  C40  H402  107.17  3.000
 BIM  H403  C40  H401  107.39  3.000
 BIM  H402  C40  H401  107.71  3.000
 BIM  H403  C40  N39   109.48  3.000
 BIM  H402  C40  N39   114.91  3.000
 BIM  H401  C40  N39   109.90  3.000
 BIM  C20   C13  C15   118.85  3.000
 BIM  C20   C13  C11   134.20  3.000
 BIM  C15   C13  C11   106.73  3.000
 BIM  H20   C20  C13   120.83  3.000
 BIM  H20   C20  C21   120.05  3.000
 BIM  C13   C20  C21   119.10  3.000
 BIM  H22   C22  C23   120.49  3.000
 BIM  H22   C22  C15   121.89  3.000
 BIM  C23   C22  C15   117.61  3.000
 BIM  C26   N14  C15   125.62  3.000
 BIM  C26   N14  C12   124.95  3.000
 BIM  C15   N14  C12   108.59  3.000
 BIM  H262  C26  H261  106.44  3.000
 BIM  H262  C26  N14   106.96  3.000
 BIM  H261  C26  N14   108.30  3.000
 BIM  H262  C26  C27   109.40  3.000
 BIM  H261  C26  C27   109.98  3.000
 BIM  N14   C26  C27   115.35  3.000
 BIM  H282  C28  H281  105.77  3.000
 BIM  H282  C28  C29   110.00  3.000
 BIM  H281  C28  C29   107.12  3.000
 BIM  H282  C28  C27   110.44  3.000
 BIM  H281  C28  C27   108.56  3.000
 BIM  C29   C28  C27   114.53  3.000
 BIM  N31   C29  C28   116.59  3.000
 BIM  N31   C29  C30   121.11  3.000
 BIM  C28   C29  C30   122.20  3.000
 BIM  C29   N31  C33   120.90  3.000
 BIM  C41   N39  C40   115.50  3.000
 BIM  C41   N39  C33   116.33  3.000
 BIM  C40   N39  C33   117.44  3.000
 BIM  H413  C41  H412  107.15  3.000
 BIM  H413  C41  H411  107.80  3.000
 BIM  H412  C41  H411  107.45  3.000
 BIM  H413  C41  N39   114.82  3.000
 BIM  H412  C41  N39   109.35  3.000
 BIM  H411  C41  N39   109.99  3.000
 BIM  HN2   N2   C4    124.31  3.000
 BIM  HN2   N2   C1    124.54  3.000
 BIM  C4    N2   C1    110.96  3.000
 BIM  C18   C9   N10   129.50  3.000
 BIM  C18   C9   C7    122.54  3.000
 BIM  N10   C9   C7    107.96  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
 BIM  CONST_01  C19   C18  C9   C7      0.00   0.0  0
 BIM  CONST_02  C19   C17  C16  C7      0.00   0.0  0
 BIM  CONST_03  C21   C23  C22  C15     0.00   0.0  0
 BIM  CONST_04  C21   C20  C13  C15     0.00   0.0  0
 BIM  CONST_05  C18   C9   C7   C16     0.00   0.0  0
 BIM  CONST_06  C18   C19  C17  C16     0.00   0.0  0
 BIM  CONST_07  C9    C7   C16  C17     0.00   0.0  0
 BIM  CONST_08  C9    C18  C19  C17     0.00   0.0  0
 BIM  CONST_09  C13   C20  C21  C23     0.00   0.0  0
 BIM  CONST_10  C13   C15  C22  C23     0.00   0.0  0
 BIM  CONST_11  C33   N31  C29  C30     0.00   0.0  0
 BIM  CONST_12  C33   C34  C32  C30     0.00   0.0  0
 BIM  CONST_13  N31   C29  C30  C32     0.00   0.0  0
 BIM  CONST_14  N31   C33  C34  C32     0.00   0.0  0
 BIM  CONST_15  C29   C30  C32  C34     0.00   0.0  0
 BIM  CONST_16  C29   N31  C33  C34     0.00   0.0  0
 BIM  CONST_17  C22   C23  C21  C20     0.00   0.0  0
 BIM  CONST_18  C22   C15  C13  C20     0.00   0.0  0
 BIM  CONST_19  C4    N2   C1   C3      0.00   0.0  0
 BIM  CONST_20  N39   C33  C34  C32   180.00   0.0  0
 BIM  CONST_21  N39   C33  C34  C37     0.00   0.0  0
 BIM  CONST_22  N39   C33  N31  C29   180.00   0.0  0
 BIM  CONST_23  O25   C1   N2   C4    180.00   0.0  0
 BIM  CONST_24  H16   C16  C7   C6      0.00   0.0  0
 BIM  CONST_25  H18   C18  C9   C7    180.00   0.0  0
 BIM  CONST_26  H17   C17  C16  C7    180.00   0.0  0
 BIM  CONST_27  H20   C20  C13  C11     0.00   0.0  0
 BIM  CONST_28  H23   C23  C22  C15   180.00   0.0  0
 BIM  CONST_29  H19   C19  C17  C16   180.00   0.0  0
 BIM  CONST_30  H22   C22  C23  C21   180.00   0.0  0
 BIM  CONST_31  H32   C32  C34  C33   180.00   0.0  0
 BIM  CONST_32  H30   C30  C32  C34   180.00   0.0  0
 BIM  CONST_33  H21   C21  C20  C13   180.00   0.0  0
 BIM  CONST_34  HN2   N2   C1   C3    180.00   0.0  0
 BIM  Var_01    C12   C11  C3   C1    -55.16  30.0  1
 BIM  Var_02    C7    C6   C5   C3   -142.67  30.0  1
 BIM  Var_03    C36   C35  N10  C8    -73.09  30.0  1
 BIM  Var_04    C38   C36  C35  N10   -66.26  30.0  1
 BIM  Var_05    C27   C26  N14  C12  -110.57  30.0  1
 BIM  Var_06    C30   C29  C28  C27   130.57  30.0  1
 BIM  Var_07    C38   C37  C34  C32   -52.19  30.0  1
 BIM  Var_08    C36   C38  C37  C34   -67.68  30.0  1
 BIM  Var_09    C37   C38  C36  C35   168.49  30.0  1
 BIM  Var_10    C28   C27  C26  N14    58.39  30.0  1
 BIM  Var_11    C29   C28  C27  C26   -90.39  30.0  1
 BIM  Var_12    H401  C40  N39  C33    39.50  30.0  3
 BIM  Var_13    H411  C41  N39  C33   -43.37  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
 BIM  plan-1  C1   0.020
 BIM  plan-1  C3   0.020
 BIM  plan-1  C4   0.020
 BIM  plan-1  C5   0.020
 BIM  plan-1  C6   0.020
 BIM  plan-1  C11  0.020
 BIM  plan-1  O25  0.020
 BIM  plan-1  O24  0.020
 BIM  plan-1  N2   0.020
 BIM  plan-1  HN2  0.020
 BIM  plan-2  C5   0.020
 BIM  plan-2  C6   0.020
 BIM  plan-2  C7   0.020
 BIM  plan-2  C8   0.020
 BIM  plan-2  N10  0.020
 BIM  plan-2  C16  0.020
 BIM  plan-2  C17  0.020
 BIM  plan-2  C18  0.020
 BIM  plan-2  C19  0.020
 BIM  plan-2  C35  0.020
 BIM  plan-2  C9   0.020
 BIM  plan-2  H8   0.020
 BIM  plan-2  H16  0.020
 BIM  plan-2  H17  0.020
 BIM  plan-2  H18  0.020
 BIM  plan-2  H19  0.020
 BIM  plan-3  C3   0.020
 BIM  plan-3  C11  0.020
 BIM  plan-3  C12  0.020
 BIM  plan-3  C15  0.020
 BIM  plan-3  C21  0.020
 BIM  plan-3  C23  0.020
 BIM  plan-3  C13  0.020
 BIM  plan-3  C20  0.020
 BIM  plan-3  C22  0.020
 BIM  plan-3  N14  0.020
 BIM  plan-3  C26  0.020
 BIM  plan-3  H12  0.020
 BIM  plan-3  H21  0.020
 BIM  plan-3  H23  0.020
 BIM  plan-3  H20  0.020
 BIM  plan-3  H22  0.020
 BIM  plan-4  C30  0.020
 BIM  plan-4  C32  0.020
 BIM  plan-4  C33  0.020
 BIM  plan-4  C34  0.020
 BIM  plan-4  C37  0.020
 BIM  plan-4  C28  0.020
 BIM  plan-4  C29  0.020
 BIM  plan-4  N31  0.020
 BIM  plan-4  N39  0.020
 BIM  plan-4  H30  0.020
 BIM  plan-4  H32  0.020
 BIM  plan-5  C33  0.020
 BIM  plan-5  C40  0.020
 BIM  plan-5  N39  0.020
 BIM  plan-5  C41  0.020

