# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 10:33:44 2022
#   Inital geometry file: a 247 line input string
#   Ligand name: 9,9'-(octane-1,8-diyldiimino)bis{N-[2-(dimethylamino)ethyl]acridine-4-carboxamide}
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCNC(=O)c1cccc2c(NCCCCCCCCNc3c4ccccc4nc5c(cccc35)C(=O)NCCN(C)C)c6ccccc6nc12
#
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
 BDC  BDC  9,9'-(octane-1,8-diyldiimino)bis{N-[2-(dimethylamino)ethyl]acridine-4-carboxamide}  ligand  108  54  .  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_BDC
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
 BDC  C5    C  CR16  0  -0.308   7.7456  -4.2385  -1.9375
 BDC  C6    C  CR16  0  -0.253   7.2523  -5.3504  -1.3239
 BDC  C7    C  CR16  0  -0.264   5.8565  -5.5373  -1.2030
 BDC  C8    C  CR16  0  -0.296   4.9959  -4.5782  -1.6512
 BDC  C9    C  CR6   0   0.446   4.6281  -2.3414  -2.7245
 BDC  C1    C  CR16  0  -0.322   4.4564  -0.2787  -4.1062
 BDC  C2    C  CR16  0  -0.241   5.0460   0.7039  -4.8457
 BDC  C3    C  CR16  0  -0.292   6.4401   0.7095  -5.0151
 BDC  C4    C  CR6   0  -0.126   7.2460  -0.2501  -4.4588
 BDC  C14   C  CR66  0   0.225   6.8741  -3.2400  -2.4525
 BDC  C13   C  CR66  0  -0.009   5.4730  -3.3796  -2.2479
 BDC  C11   C  CR66  0   0.009   5.2231  -1.3123  -3.5195
 BDC  C12   C  CR66  0   0.233   6.6433  -1.3063  -3.6844
 BDC  N10   N  N     0  -0.602   7.4240  -2.2304  -3.1277
 BDC  N9    N  NH1   0  -0.683   3.3089  -2.3141  -2.4642
 BDC  CD1   C  C     0   0.546   8.7246  -0.0909  -4.7182
 BDC  OD1   O  O     0  -0.507   9.1342   0.8671  -5.3697
 BDC  CE1   C  CH2   0  -0.290   2.6391  -2.7472  -1.2448
 BDC  CE3   C  CH2   0  -0.419   0.9078  -2.1091   0.4748
 BDC  CE2   C  CH2   0  -0.463   1.6153  -1.7081  -0.8132
 BDC  CE4   C  CH2   0  -0.414  -0.1578  -1.1064   0.8974
 BDC  ND1   N  NH1   0  -0.670   9.5343  -1.0275  -4.2169
 BDC  CD2   C  CH2   0  -0.303  10.9707  -0.9902  -4.3396
 BDC  CD3   C  CH2   0  -0.268  11.6153  -0.2152  -3.1915
 BDC  ND2   N  NT    0  -0.409  13.0609  -0.3253  -3.1837
 BDC  CD7   C  CH3   0  -0.518  13.6102   0.1397  -1.9278
 BDC  CD8   C  CH3   0  -0.528  13.6782   0.3691  -4.2945
 BDC  CF4   C  CH2   0  -0.413  -0.8499  -1.4857   2.2004
 BDC  CF3   C  CH2   0  -0.412  -1.9070  -0.4760   2.6269
 BDC  CF2   C  CH2   0  -0.466  -2.6179  -0.8709   3.9156
 BDC  CF1   C  CH2   0  -0.319  -3.6453   0.1523   4.3815
 BDC  N9'   N  NH1   0  -0.676  -2.9814   1.3885   4.7783
 BDC  C5'   C  CR16  0  -0.307  -5.9308   4.8753   3.1073
 BDC  C6'   C  CR16  0  -0.253  -7.0424   4.1595   3.4364
 BDC  C7'   C  CR16  0  -0.261  -6.9229   2.9274   4.1200
 BDC  C8'   C  CR16  0  -0.305  -5.6893   2.4203   4.4057
 BDC  C9'   C  CR6   0   0.436  -3.1982   2.6269   4.2905
 BDC  C1'   C  CR16  0  -0.323  -0.7635   3.1202   4.2981
 BDC  C2'   C  CR16  0  -0.241   0.2723   3.9734   4.0582
 BDC  C3'   C  CR16  0  -0.291   0.0152   5.2579   3.5515
 BDC  C4'   C  CR6   0  -0.120  -1.2542   5.6887   3.2640
 BDC  CE'   C  CR66  0   0.219  -4.6314   4.3932   3.4255
 BDC  CD'   C  CR66  0   0.002  -4.5055   3.1092   4.0258
 BDC  CB'   C  CR66  0   0.023  -2.1019   3.5081   4.0532
 BDC  CC'   C  CR66  0   0.223  -2.3642   4.8000   3.4978
 BDC  NA'   N  N     0  -0.594  -3.5942   5.1923   3.1714
 BDC  CB1   C  C     0   0.548  -1.3558   7.0922   2.7223
 BDC  O1X   O  O     0  -0.507  -0.3368   7.7587   2.5536
 BDC  NB1   N  NH1   0  -0.668  -2.5756   7.5597   2.4440
 BDC  CB2   C  CH2   0  -0.299  -2.8015   8.8935   1.9413
 BDC  CB3   C  CH2   0  -0.270  -2.8746   9.9238   3.0664
 BDC  NB2   N  NT    0  -0.411  -3.0830  11.2711   2.5705
 BDC  CB7   C  CH3   0  -0.527  -1.8875  11.8227   1.9671
 BDC  CB8   C  CH3   0  -0.519  -3.5687  12.1435   3.6191
 BDC  H5    H  HCR6  0   0.259   8.8107  -4.0985  -2.0715
 BDC  H6    H  HCR6  0   0.264   7.9288  -6.1078  -0.9494
 BDC  H7    H  HCR6  0   0.262   5.4699  -6.4478  -0.7664
 BDC  H8    H  HCR6  0   0.276   3.9360  -4.7672  -1.5783
 BDC  H1    H  HCR6  0   0.253   3.3817  -0.2392  -3.9891
 BDC  H2    H  HCR6  0   0.266   4.4467   1.4843  -5.2934
 BDC  H3    H  HCR6  0   0.265   6.8931   1.5002  -5.5968
 BDC  H9    H  HNH1  0   0.408   2.7679  -1.6475  -2.9884
 BDC  HE11  H  HCH2  0   0.244   2.1392  -3.7087  -1.3904
 BDC  HE12  H  HCH2  0   0.256   3.3828  -2.8812  -0.4578
 BDC  HE31  H  HCH2  0   0.219   1.6477  -2.2133   1.2752
 BDC  HE32  H  HCH2  0   0.218   0.4504  -3.0962   0.3501
 BDC  HE21  H  HCH2  0   0.233   0.8761  -1.5751  -1.6107
 BDC  HE22  H  HCH2  0   0.234   2.1120  -0.7430  -0.6776
 BDC  HE41  H  HCH2  0   0.212   0.2965  -0.1152   1.0031
 BDC  HE42  H  HCH2  0   0.213  -0.9059  -1.0141   0.1027
 BDC  HD1   H  HNH1  0   0.415   9.0811  -1.7554  -3.6639
 BDC  HD21  H  HCH2  0   0.243  11.3364  -2.0181  -4.3259
 BDC  HD22  H  HCH2  0   0.239  11.2373  -0.5629  -5.3060
 BDC  HD31  H  HCH2  0   0.196  11.2800   0.8356  -3.2259
 BDC  HD32  H  HCH2  0   0.230  11.2392  -0.6315  -2.2530
 BDC  HD71  H  HCH3  0   0.232  14.6915  -0.0060  -1.9173
 BDC  HD72  H  HCH3  0   0.232  13.1881  -0.4287  -1.0977
 BDC  HD73  H  HCH3  0   0.191  13.4174   1.2073  -1.7377
 BDC  HD81  H  HCH3  0   0.237  13.3348  -0.0289  -5.2489
 BDC  HD82  H  HCH3  0   0.235  14.7600   0.2335  -4.2572
 BDC  HD83  H  HCH3  0   0.192  13.4773   1.4524  -4.2904
 BDC  H4'1  H  HCH2  0   0.212  -1.3093  -2.4744   2.0946
 BDC  H4'2  H  HCH2  0   0.212  -0.1006  -1.5814   2.9937
 BDC  H3'1  H  HCH2  0   0.211  -1.4354   0.5056   2.7425
 BDC  H3'2  H  HCH2  0   0.218  -2.6497  -0.3613   1.8300
 BDC  H2'1  H  HCH2  0   0.230  -1.8870  -1.0386   4.7147
 BDC  H2'2  H  HCH2  0   0.243  -3.1350  -1.8237   3.7751
 BDC  H1'1  H  HCH2  0   0.256  -4.2244  -0.2541   5.2146
 BDC  H1'2  H  HCH2  0   0.258  -4.3438   0.3606   3.5710
 BDC  H9'   H  HNH1  0   0.400  -2.0720   1.2261   5.1794
 BDC  H6'   H  HCR6  0   0.265  -8.0248   4.5467   3.1996
 BDC  H7'   H  HCR6  0   0.262  -7.8121   2.3946   4.4285
 BDC  H8'   H  HCR6  0   0.282  -5.6260   1.4989   4.9656
 BDC  H1'   H  HCR6  0   0.247  -0.5243   2.1353   4.6756
 BDC  H2'   H  HCR6  0   0.267   1.2900   3.6625   4.2476
 BDC  H3'   H  HCR6  0   0.266   0.8467   5.9257   3.3740
 BDC  HD1'  H  HNH1  0   0.415  -3.3527   6.9227   2.6128
 BDC  H'21  H  HCH2  0   0.236  -2.0165   9.1423   1.2265
 BDC  H'22  H  HCH2  0   0.244  -3.7446   8.8918   1.3938
 BDC  H'31  H  HCH2  0   0.231  -3.7187   9.6618   3.7093
 BDC  H'32  H  HCH2  0   0.199  -1.9698   9.8545   3.6925
 BDC  H'71  H  HCH3  0   0.234  -1.5637  11.2258   1.1148
 BDC  H'72  H  HCH3  0   0.192  -1.0423  11.8873   2.6707
 BDC  H'73  H  HCH3  0   0.234  -2.0895  12.8281   1.5957
 BDC  H'81  H  HCH3  0   0.232  -3.7578  13.1401   3.2175
 BDC  H'82  H  HCH3  0   0.191  -2.8629  12.2503   4.4579
 BDC  H'83  H  HCH3  0   0.233  -4.5085  11.7621   4.0211
 BDC  H5'   H  HCR6  0   0.260  -6.0096   5.8371   2.6164

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
 BDC  C5   C6    aromatic  1.362  0.020  1.362
 BDC  C5   C14   aromatic  1.422  0.020  1.422
 BDC  C5   H5    single    0.930  0.020  1.080
 BDC  C6   C7    aromatic  1.413  0.020  1.413
 BDC  C6   H6    single    0.930  0.020  1.080
 BDC  C7   C8    aromatic  1.364  0.020  1.364
 BDC  C7   H7    single    0.930  0.020  1.080
 BDC  C8   C13   aromatic  1.421  0.020  1.421
 BDC  C8   H8    single    0.930  0.020  1.080
 BDC  C9   C13   aromatic  1.421  0.020  1.421
 BDC  C9   C11   aromatic  1.430  0.020  1.430
 BDC  C9   N9    single    1.345  0.020  1.345
 BDC  C1   C2    aromatic  1.364  0.020  1.364
 BDC  C1   C11   aromatic  1.414  0.020  1.414
 BDC  C1   H1    single    0.930  0.020  1.080
 BDC  C2   C3    aromatic  1.404  0.020  1.404
 BDC  C2   H2    single    0.930  0.020  1.080
 BDC  C3   C4    aromatic  1.371  0.020  1.371
 BDC  C3   H3    single    0.930  0.020  1.080
 BDC  C4   C12   aromatic  1.442  0.020  1.442
 BDC  C4   CD1   single    1.510  0.020  1.510
 BDC  C14  C13   aromatic  1.423  0.020  1.423
 BDC  C14  N10   aromatic  1.333  0.020  1.333
 BDC  C11  C12   aromatic  1.430  0.020  1.430
 BDC  C12  N10   aromatic  1.332  0.020  1.332
 BDC  N9   CE1   single    1.457  0.020  1.457
 BDC  N9   H9    single    0.890  0.020  1.040
 BDC  CD1  OD1   double    1.229  0.020  1.229
 BDC  CD1  ND1   single    1.336  0.020  1.336
 BDC  CE1  CE2   single    1.521  0.020  1.521
 BDC  CE1  HE11  single    0.970  0.020  1.090
 BDC  CE1  HE12  single    0.970  0.020  1.090
 BDC  CE3  CE2   single    1.523  0.020  1.523
 BDC  CE3  CE4   single    1.523  0.020  1.523
 BDC  CE3  HE31  single    0.970  0.020  1.090
 BDC  CE3  HE32  single    0.970  0.020  1.090
 BDC  CE2  HE21  single    0.970  0.020  1.090
 BDC  CE2  HE22  single    0.970  0.020  1.090
 BDC  CE4  CF4   single    1.523  0.020  1.523
 BDC  CE4  HE41  single    0.970  0.020  1.090
 BDC  CE4  HE42  single    0.970  0.020  1.090
 BDC  ND1  CD2   single    1.442  0.020  1.442
 BDC  ND1  HD1   single    0.860  0.020  1.020
 BDC  CD2  CD3   single    1.528  0.020  1.528
 BDC  CD2  HD21  single    0.970  0.020  1.090
 BDC  CD2  HD22  single    0.970  0.020  1.090
 BDC  CD3  ND2   single    1.450  0.020  1.450
 BDC  CD3  HD31  single    0.970  0.020  1.090
 BDC  CD3  HD32  single    0.970  0.020  1.090
 BDC  ND2  CD7   single    1.448  0.020  1.448
 BDC  ND2  CD8   single    1.448  0.020  1.448
 BDC  CD7  HD71  single    0.970  0.020  1.090
 BDC  CD7  HD72  single    0.970  0.020  1.090
 BDC  CD7  HD73  single    0.970  0.020  1.090
 BDC  CD8  HD81  single    0.970  0.020  1.090
 BDC  CD8  HD82  single    0.970  0.020  1.090
 BDC  CD8  HD83  single    0.970  0.020  1.090
 BDC  CF4  CF3   single    1.523  0.020  1.523
 BDC  CF4  H4'1  single    0.970  0.020  1.090
 BDC  CF4  H4'2  single    0.970  0.020  1.090
 BDC  CF3  CF2   single    1.524  0.020  1.524
 BDC  CF3  H3'1  single    0.970  0.020  1.090
 BDC  CF3  H3'2  single    0.970  0.020  1.090
 BDC  CF2  CF1   single    1.523  0.020  1.523
 BDC  CF2  H2'1  single    0.970  0.020  1.090
 BDC  CF2  H2'2  single    0.970  0.020  1.090
 BDC  CF1  N9'   single    1.458  0.020  1.458
 BDC  CF1  H1'1  single    0.970  0.020  1.090
 BDC  CF1  H1'2  single    0.970  0.020  1.090
 BDC  N9'  C9'   single    1.349  0.020  1.349
 BDC  N9'  H9'   single    0.890  0.020  1.040
 BDC  C5'  C6'   aromatic  1.362  0.020  1.362
 BDC  C5'  CE'   aromatic  1.422  0.020  1.422
 BDC  C5'  H5'   single    0.930  0.020  1.080
 BDC  C6'  C7'   aromatic  1.414  0.020  1.414
 BDC  C6'  H6'   single    0.930  0.020  1.080
 BDC  C7'  C8'   aromatic  1.364  0.020  1.364
 BDC  C7'  H7'   single    0.930  0.020  1.080
 BDC  C8'  CD'   aromatic  1.421  0.020  1.421
 BDC  C8'  H8'   single    0.930  0.020  1.080
 BDC  C9'  CD'   aromatic  1.418  0.020  1.418
 BDC  C9'  CB'   aromatic  1.426  0.020  1.426
 BDC  C1'  C2'   aromatic  1.363  0.020  1.363
 BDC  C1'  CB'   aromatic  1.415  0.020  1.415
 BDC  C1'  H1'   single    0.930  0.020  1.080
 BDC  C2'  C3'   aromatic  1.405  0.020  1.405
 BDC  C2'  H2'   single    0.930  0.020  1.080
 BDC  C3'  C4'   aromatic  1.371  0.020  1.371
 BDC  C3'  H3'   single    0.930  0.020  1.080
 BDC  C4'  CC'   aromatic  1.441  0.020  1.441
 BDC  C4'  CB1   single    1.508  0.020  1.508
 BDC  CE'  CD'   aromatic  1.423  0.020  1.423
 BDC  CE'  NA'   aromatic  1.334  0.020  1.334
 BDC  CB'  CC'   aromatic  1.431  0.020  1.431
 BDC  CC'  NA'   aromatic  1.332  0.020  1.332
 BDC  CB1  O1X   double    1.229  0.020  1.229
 BDC  CB1  NB1   single    1.336  0.020  1.336
 BDC  NB1  CB2   single    1.443  0.020  1.443
 BDC  NB1  HD1'  single    0.860  0.020  1.020
 BDC  CB2  CB3   single    1.527  0.020  1.527
 BDC  CB2  H'21  single    0.970  0.020  1.090
 BDC  CB2  H'22  single    0.970  0.020  1.090
 BDC  CB3  NB2   single    1.451  0.020  1.451
 BDC  CB3  H'31  single    0.970  0.020  1.090
 BDC  CB3  H'32  single    0.970  0.020  1.090
 BDC  NB2  CB7   single    1.448  0.020  1.448
 BDC  NB2  CB8   single    1.448  0.020  1.448
 BDC  CB7  H'71  single    0.970  0.020  1.090
 BDC  CB7  H'72  single    0.970  0.020  1.090
 BDC  CB7  H'73  single    0.970  0.020  1.090
 BDC  CB8  H'81  single    0.970  0.020  1.090
 BDC  CB8  H'82  single    0.970  0.020  1.090
 BDC  CB8  H'83  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
 BDC  H5    C5   C14   117.86  3.000
 BDC  H5    C5   C6    121.16  3.000
 BDC  C14   C5   C6    120.96  3.000
 BDC  H6    C6   C7    119.68  3.000
 BDC  H6    C6   C5    120.04  3.000
 BDC  C7    C6   C5    120.26  3.000
 BDC  H7    C7   C8    119.94  3.000
 BDC  H7    C7   C6    119.93  3.000
 BDC  C8    C7   C6    120.13  3.000
 BDC  H8    C8   C13   120.39  3.000
 BDC  H8    C8   C7    118.31  3.000
 BDC  C13   C8   C7    121.26  3.000
 BDC  N9    C9   C11   120.07  3.000
 BDC  N9    C9   C13   122.21  3.000
 BDC  C11   C9   C13   117.71  3.000
 BDC  H1    C1   C11   121.35  3.000
 BDC  H1    C1   C2    117.51  3.000
 BDC  C11   C1   C2    121.14  3.000
 BDC  H2    C2   C3    119.84  3.000
 BDC  H2    C2   C1    120.33  3.000
 BDC  C3    C2   C1    119.83  3.000
 BDC  H3    C3   C4    118.94  3.000
 BDC  H3    C3   C2    118.92  3.000
 BDC  C4    C3   C2    122.13  3.000
 BDC  CD1   C4   C12   125.38  3.000
 BDC  CD1   C4   C3    115.61  3.000
 BDC  C12   C4   C3    119.01  3.000
 BDC  N10   C14  C13   123.59  3.000
 BDC  N10   C14  C5    117.55  3.000
 BDC  C13   C14  C5    118.85  3.000
 BDC  C14   C13  C9    117.75  3.000
 BDC  C14   C13  C8    118.27  3.000
 BDC  C9    C13  C8    123.88  3.000
 BDC  C12   C11  C1    119.18  3.000
 BDC  C12   C11  C9    118.71  3.000
 BDC  C1    C11  C9    122.07  3.000
 BDC  N10   C12  C11   122.09  3.000
 BDC  N10   C12  C4    119.20  3.000
 BDC  C11   C12  C4    118.70  3.000
 BDC  C12   N10  C14   119.70  3.000
 BDC  H9    N9   CE1   112.70  3.000
 BDC  H9    N9   C9    116.11  3.000
 BDC  CE1   N9   C9    127.37  3.000
 BDC  ND1   CD1  OD1   122.93  3.000
 BDC  ND1   CD1  C4    117.09  3.000
 BDC  OD1   CD1  C4    119.98  3.000
 BDC  HE12  CE1  HE11  107.44  3.000
 BDC  HE12  CE1  CE2   109.76  3.000
 BDC  HE11  CE1  CE2   109.31  3.000
 BDC  HE12  CE1  N9    109.07  3.000
 BDC  HE11  CE1  N9    111.11  3.000
 BDC  CE2   CE1  N9    110.11  3.000
 BDC  HE32  CE3  HE31  106.24  3.000
 BDC  HE32  CE3  CE4   109.44  3.000
 BDC  HE31  CE3  CE4   109.43  3.000
 BDC  HE32  CE3  CE2   109.57  3.000
 BDC  HE31  CE3  CE2   109.23  3.000
 BDC  CE4   CE3  CE2   112.72  3.000
 BDC  HE22  CE2  HE21  106.83  3.000
 BDC  HE22  CE2  CE3   109.78  3.000
 BDC  HE21  CE2  CE3   109.52  3.000
 BDC  HE22  CE2  CE1   109.40  3.000
 BDC  HE21  CE2  CE1   109.30  3.000
 BDC  CE3   CE2  CE1   111.88  3.000
 BDC  HE42  CE4  HE41  106.09  3.000
 BDC  HE42  CE4  CF4   109.35  3.000
 BDC  HE41  CE4  CF4   109.34  3.000
 BDC  HE42  CE4  CE3   109.39  3.000
 BDC  HE41  CE4  CE3   109.41  3.000
 BDC  CF4   CE4  CE3   113.03  3.000
 BDC  HD1   ND1  CD2   120.46  3.000
 BDC  HD1   ND1  CD1   115.75  3.000
 BDC  CD2   ND1  CD1   123.62  3.000
 BDC  HD22  CD2  HD21  107.37  3.000
 BDC  HD22  CD2  CD3   111.36  3.000
 BDC  HD21  CD2  CD3   109.09  3.000
 BDC  HD22  CD2  ND1   109.23  3.000
 BDC  HD21  CD2  ND1   107.96  3.000
 BDC  CD3   CD2  ND1   111.68  3.000
 BDC  HD32  CD3  HD31  106.55  3.000
 BDC  HD32  CD3  ND2   108.03  3.000
 BDC  HD31  CD3  ND2   112.05  3.000
 BDC  HD32  CD3  CD2   107.86  3.000
 BDC  HD31  CD3  CD2   109.35  3.000
 BDC  ND2   CD3  CD2   112.72  3.000
 BDC  CD8   ND2  CD7   110.47  3.000
 BDC  CD8   ND2  CD3   112.62  3.000
 BDC  CD7   ND2  CD3   111.01  3.000
 BDC  HD73  CD7  HD72  107.81  3.000
 BDC  HD73  CD7  HD71  107.53  3.000
 BDC  HD72  CD7  HD71  107.85  3.000
 BDC  HD73  CD7  ND2   113.25  3.000
 BDC  HD72  CD7  ND2   110.24  3.000
 BDC  HD71  CD7  ND2   109.97  3.000
 BDC  HD83  CD8  HD82  107.63  3.000
 BDC  HD83  CD8  HD81  107.75  3.000
 BDC  HD82  CD8  HD81  107.28  3.000
 BDC  HD83  CD8  ND2   113.01  3.000
 BDC  HD82  CD8  ND2   109.69  3.000
 BDC  HD81  CD8  ND2   111.25  3.000
 BDC  H4'2  CF4  H4'1  106.14  3.000
 BDC  H4'2  CF4  CF3   109.27  3.000
 BDC  H4'1  CF4  CF3   109.53  3.000
 BDC  H4'2  CF4  CE4   109.29  3.000
 BDC  H4'1  CF4  CE4   109.43  3.000
 BDC  CF3   CF4  CE4   112.94  3.000
 BDC  H3'2  CF3  H3'1  105.95  3.000
 BDC  H3'2  CF3  CF2   109.03  3.000
 BDC  H3'1  CF3  CF2   110.11  3.000
 BDC  H3'2  CF3  CF4   109.66  3.000
 BDC  H3'1  CF3  CF4   108.96  3.000
 BDC  CF2   CF3  CF4   112.88  3.000
 BDC  H2'2  CF2  H2'1  106.01  3.000
 BDC  H2'2  CF2  CF1   107.81  3.000
 BDC  H2'1  CF2  CF1   109.25  3.000
 BDC  H2'2  CF2  CF3   109.75  3.000
 BDC  H2'1  CF2  CF3   110.19  3.000
 BDC  CF1   CF2  CF3   113.53  3.000
 BDC  H1'2  CF1  H1'1  107.35  3.000
 BDC  H1'2  CF1  N9'   109.40  3.000
 BDC  H1'1  CF1  N9'   110.43  3.000
 BDC  H1'2  CF1  CF2   109.47  3.000
 BDC  H1'1  CF1  CF2   109.93  3.000
 BDC  N9'   CF1  CF2   110.22  3.000
 BDC  H9'   N9'  C9'   115.94  3.000
 BDC  H9'   N9'  CF1   112.50  3.000
 BDC  C9'   N9'  CF1   127.36  3.000
 BDC  H5'   C5'  CE'   117.98  3.000
 BDC  H5'   C5'  C6'   121.12  3.000
 BDC  CE'   C5'  C6'   120.89  3.000
 BDC  H6'   C6'  C7'   119.62  3.000
 BDC  H6'   C6'  C5'   119.99  3.000
 BDC  C7'   C6'  C5'   120.37  3.000
 BDC  H7'   C7'  C8'   120.05  3.000
 BDC  H7'   C7'  C6'   119.84  3.000
 BDC  C8'   C7'  C6'   120.10  3.000
 BDC  H8'   C8'  CD'   120.22  3.000
 BDC  H8'   C8'  C7'   118.60  3.000
 BDC  CD'   C8'  C7'   121.14  3.000
 BDC  CB'   C9'  CD'   117.86  3.000
 BDC  CB'   C9'  N9'   120.26  3.000
 BDC  CD'   C9'  N9'   121.87  3.000
 BDC  H1'   C1'  CB'   121.29  3.000
 BDC  H1'   C1'  C2'   117.60  3.000
 BDC  CB'   C1'  C2'   121.11  3.000
 BDC  H2'   C2'  C3'   119.90  3.000
 BDC  H2'   C2'  C1'   120.30  3.000
 BDC  C3'   C2'  C1'   119.79  3.000
 BDC  H3'   C3'  C4'   118.92  3.000
 BDC  H3'   C3'  C2'   118.91  3.000
 BDC  C4'   C3'  C2'   122.17  3.000
 BDC  CB1   C4'  CC'   125.48  3.000
 BDC  CB1   C4'  C3'   115.48  3.000
 BDC  CC'   C4'  C3'   119.03  3.000
 BDC  NA'   CE'  CD'   123.51  3.000
 BDC  NA'   CE'  C5'   117.70  3.000
 BDC  CD'   CE'  C5'   118.76  3.000
 BDC  CE'   CD'  C9'   117.85  3.000
 BDC  CE'   CD'  C8'   118.45  3.000
 BDC  C9'   CD'  C8'   123.57  3.000
 BDC  CC'   CB'  C1'   119.23  3.000
 BDC  CC'   CB'  C9'   118.79  3.000
 BDC  C1'   CB'  C9'   121.93  3.000
 BDC  NA'   CC'  CB'   122.05  3.000
 BDC  NA'   CC'  C4'   119.34  3.000
 BDC  CB'   CC'  C4'   118.60  3.000
 BDC  CC'   NA'  CE'   119.67  3.000
 BDC  NB1   CB1  O1X   122.60  3.000
 BDC  NB1   CB1  C4'   117.53  3.000
 BDC  O1X   CB1  C4'   119.87  3.000
 BDC  HD1'  NB1  CB2   121.08  3.000
 BDC  HD1'  NB1  CB1   116.31  3.000
 BDC  CB2   NB1  CB1   122.61  3.000
 BDC  H'22  CB2  H'21  107.08  3.000
 BDC  H'22  CB2  CB3   109.24  3.000
 BDC  H'21  CB2  CB3   111.31  3.000
 BDC  H'22  CB2  NB1   107.99  3.000
 BDC  H'21  CB2  NB1   109.06  3.000
 BDC  CB3   CB2  NB1   111.98  3.000
 BDC  H'32  CB3  H'31  106.54  3.000
 BDC  H'32  CB3  NB2   111.74  3.000
 BDC  H'31  CB3  NB2   108.23  3.000
 BDC  H'32  CB3  CB2   109.67  3.000
 BDC  H'31  CB3  CB2   107.97  3.000
 BDC  NB2   CB3  CB2   112.43  3.000
 BDC  CB8   NB2  CB7   110.44  3.000
 BDC  CB8   NB2  CB3   111.11  3.000
 BDC  CB7   NB2  CB3   112.18  3.000
 BDC  H'73  CB7  H'72  107.79  3.000
 BDC  H'73  CB7  H'71  107.08  3.000
 BDC  H'72  CB7  H'71  107.68  3.000
 BDC  H'73  CB7  NB2   109.88  3.000
 BDC  H'72  CB7  NB2   112.93  3.000
 BDC  H'71  CB7  NB2   111.25  3.000
 BDC  H'83  CB8  H'82  107.77  3.000
 BDC  H'83  CB8  H'81  107.80  3.000
 BDC  H'82  CB8  H'81  107.63  3.000
 BDC  H'83  CB8  NB2   110.20  3.000
 BDC  H'82  CB8  NB2   113.27  3.000
 BDC  H'81  CB8  NB2   109.99  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
 BDC  CONST_01   C8    C7   C6   C5      0.00   0.0  0
 BDC  CONST_02   C8    C13  C14  C5      0.00   0.0  0
 BDC  CONST_03   C9    C13  C14  C5    180.00   0.0  0
 BDC  CONST_04   C12   N10  C14  C5    180.00   0.0  0
 BDC  CONST_05   C13   C14  C5   C6      0.00   0.0  0
 BDC  CONST_06   N10   C14  C5   C6    180.00   0.0  0
 BDC  CONST_07   C13   C8   C7   C6      0.00   0.0  0
 BDC  CONST_08   C14   C5   C6   C7      0.00   0.0  0
 BDC  CONST_09   C9    C13  C8   C7    180.00   0.0  0
 BDC  CONST_10   C14   C13  C8   C7      0.00   0.0  0
 BDC  CONST_11   C11   C9   C13  C8    180.00   0.0  0
 BDC  CONST_12   N10   C14  C13  C8    180.00   0.0  0
 BDC  CONST_13   N10   C14  C13  C9      0.00   0.0  0
 BDC  CONST_14   C2    C1   C11  C9    180.00   0.0  0
 BDC  CONST_15   C4    C12  C11  C9    180.00   0.0  0
 BDC  CONST_16   N10   C12  C11  C9      0.00   0.0  0
 BDC  CONST_17   C4    C3   C2   C1      0.00   0.0  0
 BDC  CONST_18   C13   C9   C11  C1    180.00   0.0  0
 BDC  CONST_19   C4    C12  C11  C1      0.00   0.0  0
 BDC  CONST_20   N10   C12  C11  C1    180.00   0.0  0
 BDC  CONST_21   C12   C11  C1   C2      0.00   0.0  0
 BDC  CONST_22   C12   C4   C3   C2      0.00   0.0  0
 BDC  CONST_23   C11   C1   C2   C3      0.00   0.0  0
 BDC  CONST_24   C11   C12  C4   C3      0.00   0.0  0
 BDC  CONST_25   N10   C12  C4   C3    180.00   0.0  0
 BDC  CONST_26   C14   N10  C12  C4    180.00   0.0  0
 BDC  CONST_27   C11   C9   C13  C14     0.00   0.0  0
 BDC  CONST_28   C11   C12  N10  C14     0.00   0.0  0
 BDC  CONST_29   C12   C11  C9   C13     0.00   0.0  0
 BDC  CONST_30   C12   N10  C14  C13     0.00   0.0  0
 BDC  CONST_31   C8'   C7'  C6'  C5'     0.00   0.0  0
 BDC  CONST_32   C8'   CD'  CE'  C5'     0.00   0.0  0
 BDC  CONST_33   C9'   CD'  CE'  C5'   180.00   0.0  0
 BDC  CONST_34   CC'   NA'  CE'  C5'   180.00   0.0  0
 BDC  CONST_35   CD'   CE'  C5'  C6'     0.00   0.0  0
 BDC  CONST_36   NA'   CE'  C5'  C6'   180.00   0.0  0
 BDC  CONST_37   CD'   C8'  C7'  C6'     0.00   0.0  0
 BDC  CONST_38   CE'   C5'  C6'  C7'     0.00   0.0  0
 BDC  CONST_39   C9'   CD'  C8'  C7'   180.00   0.0  0
 BDC  CONST_40   CE'   CD'  C8'  C7'     0.00   0.0  0
 BDC  CONST_41   CB'   C9'  CD'  C8'   180.00   0.0  0
 BDC  CONST_42   NA'   CE'  CD'  C8'   180.00   0.0  0
 BDC  CONST_43   NA'   CE'  CD'  C9'     0.00   0.0  0
 BDC  CONST_44   C2'   C1'  CB'  C9'   180.00   0.0  0
 BDC  CONST_45   C4'   CC'  CB'  C9'   180.00   0.0  0
 BDC  CONST_46   NA'   CC'  CB'  C9'     0.00   0.0  0
 BDC  CONST_47   C4'   C3'  C2'  C1'     0.00   0.0  0
 BDC  CONST_48   CD'   C9'  CB'  C1'   180.00   0.0  0
 BDC  CONST_49   C4'   CC'  CB'  C1'     0.00   0.0  0
 BDC  CONST_50   NA'   CC'  CB'  C1'   180.00   0.0  0
 BDC  CONST_51   CC'   CB'  C1'  C2'     0.00   0.0  0
 BDC  CONST_52   CC'   C4'  C3'  C2'     0.00   0.0  0
 BDC  CONST_53   CB'   C1'  C2'  C3'     0.00   0.0  0
 BDC  CONST_54   CB'   CC'  C4'  C3'     0.00   0.0  0
 BDC  CONST_55   NA'   CC'  C4'  C3'   180.00   0.0  0
 BDC  CONST_56   CE'   NA'  CC'  C4'   180.00   0.0  0
 BDC  CONST_57   CB'   C9'  CD'  CE'     0.00   0.0  0
 BDC  CONST_58   CB'   CC'  NA'  CE'     0.00   0.0  0
 BDC  CONST_59   CC'   CB'  C9'  CD'     0.00   0.0  0
 BDC  CONST_60   CC'   NA'  CE'  CD'     0.00   0.0  0
 BDC  CONST_61   N9    C9   C13  C8      0.00   0.0  0
 BDC  CONST_62   N9    C9   C11  C1      0.00   0.0  0
 BDC  CONST_63   CD1   C4   C3   C2    180.00   0.0  0
 BDC  CONST_64   N9    C9   C13  C14   180.00   0.0  0
 BDC  CONST_65   CD1   C4   C12  C11   180.00   0.0  0
 BDC  CONST_66   N9    C9   C11  C12   180.00   0.0  0
 BDC  CONST_67   CD1   C4   C12  N10     0.00   0.0  0
 BDC  CONST_68   C8'   CD'  C9'  N9'     0.00   0.0  0
 BDC  CONST_69   CE'   CD'  C9'  N9'   180.00   0.0  0
 BDC  CONST_70   C1'   CB'  C9'  N9'     0.00   0.0  0
 BDC  CONST_71   CC'   CB'  C9'  N9'   180.00   0.0  0
 BDC  CONST_72   CB1   C4'  C3'  C2'   180.00   0.0  0
 BDC  CONST_73   CB1   C4'  CC'  CB'   180.00   0.0  0
 BDC  CONST_74   CB1   C4'  CC'  NA'     0.00   0.0  0
 BDC  CONST_75   H7    C7   C6   C5    180.00   0.0  0
 BDC  CONST_76   H8    C8   C7   C6    180.00   0.0  0
 BDC  CONST_77   H5    C5   C6   C7    180.00   0.0  0
 BDC  CONST_78   H6    C6   C7   C8    180.00   0.0  0
 BDC  CONST_79   H1    C1   C11  C9      0.00   0.0  0
 BDC  CONST_80   H3    C3   C2   C1    180.00   0.0  0
 BDC  CONST_81   H2    C2   C3   C4    180.00   0.0  0
 BDC  CONST_82   H7'   C7'  C6'  C5'   180.00   0.0  0
 BDC  CONST_83   H8'   C8'  C7'  C6'   180.00   0.0  0
 BDC  CONST_84   H5'   C5'  C6'  C7'   180.00   0.0  0
 BDC  CONST_85   H6'   C6'  C7'  C8'   180.00   0.0  0
 BDC  CONST_86   H1'   C1'  CB'  C9'     0.00   0.0  0
 BDC  CONST_87   H3'   C3'  C2'  C1'   180.00   0.0  0
 BDC  CONST_88   H2'   C2'  C3'  C4'   180.00   0.0  0
 BDC  CONST_93   H9    N9   C9   C13   180.00   0.0  0
 BDC  CONST_95   CD2   ND1  CD1  C4    180.00   0.0  0
 BDC  CONST_96   CB2   NB1  CB1  C4'   180.00   0.0  0
 BDC  CONST_97   HD1   ND1  CD1  C4      0.00   0.0  0
 BDC  CONST_98   HD1'  NB1  CB1  C4'     0.00   0.0  0
 BDC  CONST_99   CD2   ND1  CD1  OD1     0.00   0.0  0
 BDC  CONST_100  CB2   NB1  CB1  O1X     0.00   0.0  0
 BDC  Var_01     OD1   CD1  C4   C3      1.33  30.0  2
 BDC  Var_02     O1X   CB1  C4'  C3'     0.79  30.0  2
 BDC  Var_03     CE2   CE1  N9   C9    134.20  30.0  3
 BDC  Var_04     C9'   N9'  CF1  CF2   122.89  30.0  3
 BDC  Var_05     CE3   CE2  CE1  N9   -178.94  30.0  3
 BDC  Var_06     CD3   CD2  ND1  CD1    88.34  30.0  3
 BDC  Var_07     CE4   CE3  CE2  CE1  -177.91  30.0  1
 BDC  Var_08     CF3   CF4  CE4  CE3   179.54  30.0  3
 BDC  Var_09     CF4   CE4  CE3  CE2  -178.80  30.0  3
 BDC  Var_10     CF2   CF3  CF4  CE4   178.84  30.0  3
 BDC  Var_11     ND2   CD3  CD2  ND1   171.64  30.0  3
 BDC  Var_12     CD7   ND2  CD3  CD2  -166.30  30.0  3
 BDC  Var_13     CF1   CF2  CF3  CF4   178.03  30.0  3
 BDC  Var_14     N9'   CF1  CF2  CF3   -66.72  30.0  3
 BDC  Var_15     CB3   CB2  NB1  CB1   -84.46  30.0  3
 BDC  Var_16     NB2   CB3  CB2  NB1   179.20  30.0  3
 BDC  Var_17     CB7   NB2  CB3  CB2   -74.17  30.0  3
 BDC  Var_18     HD71  CD7  ND2  CD3   176.63  30.0  3
 BDC  Var_19     HD81  CD8  ND2  CD3   -59.98  30.0  3
 BDC  Var_20     H'71  CB7  NB2  CB3    60.81  30.0  3
 BDC  Var_21     H'81  CB8  NB2  CB3  -177.69  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
 BDC  plan-1  C5    0.020
 BDC  plan-1  C6    0.020
 BDC  plan-1  C7    0.020
 BDC  plan-1  C8    0.020
 BDC  plan-1  C9    0.020
 BDC  plan-1  C1    0.020
 BDC  plan-1  C2    0.020
 BDC  plan-1  C3    0.020
 BDC  plan-1  C4    0.020
 BDC  plan-1  C14   0.020
 BDC  plan-1  C13   0.020
 BDC  plan-1  C11   0.020
 BDC  plan-1  C12   0.020
 BDC  plan-1  N10   0.020
 BDC  plan-1  N9    0.020
 BDC  plan-1  CD1   0.020
 BDC  plan-1  H5    0.020
 BDC  plan-1  H6    0.020
 BDC  plan-1  H7    0.020
 BDC  plan-1  H8    0.020
 BDC  plan-1  H1    0.020
 BDC  plan-1  H2    0.020
 BDC  plan-1  H3    0.020
 BDC  plan-2  N9'   0.020
 BDC  plan-2  C5'   0.020
 BDC  plan-2  C6'   0.020
 BDC  plan-2  C7'   0.020
 BDC  plan-2  C8'   0.020
 BDC  plan-2  C9'   0.020
 BDC  plan-2  C1'   0.020
 BDC  plan-2  C2'   0.020
 BDC  plan-2  C3'   0.020
 BDC  plan-2  C4'   0.020
 BDC  plan-2  CE'   0.020
 BDC  plan-2  CD'   0.020
 BDC  plan-2  CB'   0.020
 BDC  plan-2  CC'   0.020
 BDC  plan-2  NA'   0.020
 BDC  plan-2  CB1   0.020
 BDC  plan-2  H6'   0.020
 BDC  plan-2  H7'   0.020
 BDC  plan-2  H8'   0.020
 BDC  plan-2  H1'   0.020
 BDC  plan-2  H2'   0.020
 BDC  plan-2  H3'   0.020
 BDC  plan-2  H5'   0.020
 BDC  plan-3  C4    0.020
 BDC  plan-3  CD1   0.020
 BDC  plan-3  OD1   0.020
 BDC  plan-3  ND1   0.020
 BDC  plan-3  CD2   0.020
 BDC  plan-3  HD1   0.020
 BDC  plan-4  C4'   0.020
 BDC  plan-4  CB1   0.020
 BDC  plan-4  O1X   0.020
 BDC  plan-4  NB1   0.020
 BDC  plan-4  CB2   0.020
 BDC  plan-4  HD1'  0.020
 BDC  plan-5  C9    0.020
 BDC  plan-5  N9    0.020
 BDC  plan-5  CE1   0.020
 BDC  plan-5  H9    0.020
 BDC  plan-6  CF1   0.020
 BDC  plan-6  N9'   0.020
 BDC  plan-6  C9'   0.020
 BDC  plan-6  H9'   0.020

