# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 19 11:43:24 2020
#   Inital geometry file: a 235 line input string
#   Ligand name: 9,9'-(hexane-1,6-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(NCCCCCCNc3c4ccccc4nc5c(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
 A4C  A4C  9,9'-(hexane-1,6-diyldiimino)bis{N-[2-(dimethylamino)ethyl]acridine-4-carboxamide}  ligand  102  52  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A4C
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
 A4C  OD1   O  O     0  -0.485   10.1590   1.2399  -2.1600
 A4C  CD1   C  C     0   0.507    9.7529   1.6988  -1.1033
 A4C  ND1   N  NH1   0  -0.624   10.5401   1.9489  -0.0478
 A4C  CD2   C  CH2   0  -0.261   11.9685   1.7175  -0.0430
 A4C  CD3   C  CH2   0  -0.299   12.6232   2.5846   1.0246
 A4C  ND2   N  NT    0  -0.410   14.0521   2.3632   1.1095
 A4C  CD8   C  CH3   0  -0.529   14.7660   2.9206  -0.0212
 A4C  CD7   C  CH3   0  -0.520   14.5858   2.8816   2.3519
 A4C  C4    C  CR6   0  -0.120    8.3188   2.0873  -0.9108
 A4C  C3    C  CR16  0  -0.276    7.9733   3.4033  -0.8116
 A4C  C2    C  CR16  0  -0.252    6.6166   3.7869  -0.7124
 A4C  C12   C  CR66  0   0.157    7.3181   1.0668  -0.8972
 A4C  C11   C  CR66  0   0.035    5.9476   1.4590  -0.8307
 A4C  C1    C  CR16  0  -0.328    5.6366   2.8405  -0.7212
 A4C  N10   N  N     0  -0.497    7.7267  -0.1978  -0.8988
 A4C  C14   C  CR66  0   0.166    6.7996  -1.1557  -0.9204
 A4C  C5    C  CR16  0  -0.304    7.2461  -2.5074  -0.9655
 A4C  C6    C  CR16  0  -0.256    6.3617  -3.5352  -1.0894
 A4C  C7    C  CR16  0  -0.264    4.9740  -3.2742  -1.1971
 A4C  C13   C  CR66  0   0.036    5.3957  -0.9000  -0.9319
 A4C  C8    C  CR16  0  -0.305    4.5093  -1.9953  -1.1205
 A4C  C9    C  CR6   0   0.396    4.9576   0.4419  -0.8218
 A4C  N9    N  NH1   0  -0.681    3.6361   0.7565  -0.7474
 A4C  CX1   C  CH2   0  -0.323    2.6915   0.1545   0.1891
 A4C  CX2   C  CH2   0  -0.443    1.3567  -0.1732  -0.4593
 A4C  CX3   C  CH2   0  -0.423    0.3486  -0.7085   0.5492
 A4C  OD2   O  O     0  -0.485  -10.0265   1.2149   2.1511
 A4C  ND3   N  NH1   0  -0.618   -9.7886   1.5218  -0.0748
 A4C  CD5   C  CH2   0  -0.261  -11.1762   1.8261  -0.3523
 A4C  CD6   C  CH2   0  -0.301  -11.2835   2.5554  -1.6852
 A4C  ND4   N  NT    0  -0.409  -12.6505   2.9089  -2.0091
 A4C  CD0   C  CH3   0  -0.520  -12.6963   3.9303  -3.0345
 A4C  CD9   C  CH3   0  -0.529  -13.4455   1.7632  -2.4002
 A4C  C25   C  CR6   0  -0.122   -7.8605   0.9325   1.2011
 A4C  C26   C  CR16  0  -0.280   -6.9501   1.9420   1.3000
 A4C  C15   C  CR16  0  -0.260   -5.5744   1.6531   1.4613
 A4C  C27   C  CR66  0   0.167   -7.4431  -0.4330   1.2226
 A4C  C16   C  CR66  0   0.045   -6.0469  -0.7179   1.2859
 A4C  C17   C  CR16  0  -0.309   -5.1397   0.3621   1.4572
 A4C  N12   N  N     0  -0.502   -8.3909  -1.3646   1.1920
 A4C  C18   C  CR66  0   0.169   -8.0144  -2.6423   1.2449
 A4C  C19   C  CR16  0  -0.302   -9.0364  -3.6338   1.2580
 A4C  C20   C  CR16  0  -0.260   -8.7285  -4.9601   1.2748
 A4C  C21   C  CR16  0  -0.255   -7.3772  -5.3809   1.2638
 A4C  C22   C  CR66  0   0.031   -6.6515  -3.0655   1.2615
 A4C  C23   C  CR16  0  -0.324   -6.3729  -4.4592   1.2502
 A4C  C24   C  CR6   0   0.389   -5.6383  -2.0731   1.2426
 A4C  N11   N  NH1   0  -0.680   -4.3206  -2.4153   1.2233
 A4C  CX4   C  CH2   0  -0.324   -3.3476  -1.8779   0.2756
 A4C  CX5   C  CH2   0  -0.443   -2.0152  -1.5506   0.9291
 A4C  CX6   C  CH2   0  -0.423   -1.0001  -1.0307  -0.0803
 A4C  HND1  H  HNH1  0   0.404   10.1049   2.2495   0.8101
 A4C  HD21  H  HCH2  0   0.243   12.3562   1.9547  -1.0336
 A4C  HD22  H  HCH2  0   0.237   12.1973   0.6660   0.1541
 A4C  HD31  H  HCH2  0   0.240   12.1841   2.3264   1.9929
 A4C  HD32  H  HCH2  0   0.203   12.3762   3.6441   0.8378
 A4C  HD81  H  HCH3  0   0.237   14.4326   2.4755  -0.9586
 A4C  HD82  H  HCH3  0   0.194   14.6469   4.0123  -0.1074
 A4C  HD83  H  HCH3  0   0.237   15.8314   2.7095   0.0769
 A4C  HD71  H  HCH3  0   0.193   14.4602   3.9703   2.4598
 A4C  HD72  H  HCH3  0   0.234   14.0968   2.4031   3.2014
 A4C  HD73  H  HCH3  0   0.234   15.6533   2.6666   2.4154
 A4C  H3    H  HCR6  0   0.269    8.7401   4.1680  -0.8147
 A4C  H2    H  HCR6  0   0.266    6.3623   4.8339  -0.6220
 A4C  H1    H  HCR6  0   0.251    4.6107   3.1710  -0.6272
 A4C  H5    H  HCR6  0   0.256    8.3129  -2.6853  -0.9214
 A4C  H6    H  HCR6  0   0.262    6.7181  -4.5563  -1.1345
 A4C  H7    H  HCR6  0   0.260    4.2839  -4.0917  -1.3567
 A4C  H8    H  HCR6  0   0.275    3.4507  -1.8183  -1.2465
 A4C  HN9   H  HNH1  0   0.395    3.4269   1.7277  -0.9119
 A4C  HX11  H  HCH2  0   0.258    3.1356  -0.7360   0.6320
 A4C  HX12  H  HCH2  0   0.257    2.5319   0.8561   1.0144
 A4C  HX21  H  HCH2  0   0.230    0.9572   0.7285  -0.9344
 A4C  HX22  H  HCH2  0   0.230    1.5021  -0.9032  -1.2615
 A4C  HX31  H  HCH2  0   0.218    0.7500  -1.6084   1.0271
 A4C  HX32  H  HCH2  0   0.219    0.2105   0.0256   1.3500
 A4C  HND3  H  HNH1  0   0.404   -9.1534   1.4392  -0.8529
 A4C  HD51  H  HCH2  0   0.239  -11.7699   0.9073  -0.3535
 A4C  HD52  H  HCH2  0   0.243  -11.5720   2.4652   0.4374
 A4C  HD61  H  HCH2  0   0.244  -10.6988   3.4761  -1.6141
 A4C  HD62  H  HCH2  0   0.200  -10.8168   1.9491  -2.4821
 A4C  HD01  H  HCH3  0   0.193  -12.2620   3.6052  -3.9926
 A4C  HD02  H  HCH3  0   0.234  -13.7306   4.2210  -3.2224
 A4C  HD03  H  HCH3  0   0.234  -12.1555   4.8189  -2.7066
 A4C  HD91  H  HCH3  0   0.236  -14.4718   2.0775  -2.5938
 A4C  HD92  H  HCH3  0   0.194  -13.0688   1.2693  -3.3102
 A4C  HD93  H  HCH3  0   0.237  -13.4809   1.0170  -1.6070
 A4C  H26   H  HCR6  0   0.267   -7.2773   2.9744   1.2853
 A4C  H15   H  HCR6  0   0.263   -4.8720   2.4629   1.6032
 A4C  H17   H  HCR6  0   0.278   -4.0903   0.1652   1.6236
 A4C  H19   H  HCR6  0   0.257  -10.0654  -3.2973   1.2540
 A4C  H20   H  HCR6  0   0.264   -9.5175  -5.7005   1.2864
 A4C  H21   H  HCR6  0   0.263   -7.1437  -6.4369   1.2556
 A4C  H23   H  HCR6  0   0.248   -5.3526  -4.8188   1.2250
 A4C  HN11  H  HNH1  0   0.394   -4.1400  -3.3851   1.4265
 A4C  HX41  H  HCH2  0   0.257   -3.7633  -0.9964  -0.2112
 A4C  HX42  H  HCH2  0   0.257   -3.1936  -2.6163  -0.5180
 A4C  HX51  H  HCH2  0   0.230   -1.6231  -2.4481   1.4180
 A4C  HX52  H  HCH2  0   0.230   -2.1630  -0.8098   1.7209
 A4C  HX61  H  HCH2  0   0.218   -1.3959  -0.1320  -0.5653
 A4C  HX62  H  HCH2  0   0.219   -0.8633  -1.7704  -0.8760
 A4C  CD4   C  C     0   0.502   -9.3309   1.2234   1.1469

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
 A4C  OD1  CD1   double    1.222  0.020  1.222
 A4C  CD1  ND1   single    1.340  0.020  1.340
 A4C  CD1  C4    single    1.498  0.020  1.498
 A4C  ND1  CD2   single    1.447  0.020  1.447
 A4C  ND1  HND1  single    0.860  0.020  1.020
 A4C  CD2  CD3   single    1.523  0.020  1.523
 A4C  CD2  HD21  single    0.970  0.020  1.090
 A4C  CD2  HD22  single    0.970  0.020  1.090
 A4C  CD3  ND2   single    1.448  0.020  1.448
 A4C  CD3  HD31  single    0.970  0.020  1.090
 A4C  CD3  HD32  single    0.970  0.020  1.090
 A4C  ND2  CD8   single    1.449  0.020  1.449
 A4C  ND2  CD7   single    1.448  0.020  1.448
 A4C  CD8  HD81  single    0.970  0.020  1.090
 A4C  CD8  HD82  single    0.970  0.020  1.090
 A4C  CD8  HD83  single    0.970  0.020  1.090
 A4C  CD7  HD71  single    0.970  0.020  1.090
 A4C  CD7  HD72  single    0.970  0.020  1.090
 A4C  CD7  HD73  single    0.970  0.020  1.090
 A4C  C4   C3    aromatic  1.364  0.020  1.364
 A4C  C4   C12   aromatic  1.429  0.020  1.429
 A4C  C3   C2    aromatic  1.413  0.020  1.413
 A4C  C3   H3    single    0.930  0.020  1.080
 A4C  C2   C1    aromatic  1.362  0.020  1.362
 A4C  C2   H2    single    0.930  0.020  1.080
 A4C  C12  C11   aromatic  1.427  0.020  1.427
 A4C  C12  N10   aromatic  1.329  0.020  1.329
 A4C  C11  C1    aromatic  1.420  0.020  1.420
 A4C  C11  C9    aromatic  1.419  0.020  1.419
 A4C  C1   H1    single    0.930  0.020  1.080
 A4C  N10  C14   aromatic  1.333  0.020  1.333
 A4C  C14  C5    aromatic  1.424  0.020  1.424
 A4C  C14  C13   aromatic  1.427  0.020  1.427
 A4C  C5   C6    aromatic  1.362  0.020  1.362
 A4C  C5   H5    single    0.930  0.020  1.080
 A4C  C6   C7    aromatic  1.416  0.020  1.416
 A4C  C6   H6    single    0.930  0.020  1.080
 A4C  C7   C8    aromatic  1.363  0.020  1.363
 A4C  C7   H7    single    0.930  0.020  1.080
 A4C  C13  C8    aromatic  1.422  0.020  1.422
 A4C  C13  C9    aromatic  1.416  0.020  1.416
 A4C  C8   H8    single    0.930  0.020  1.080
 A4C  C9   N9    single    1.360  0.020  1.360
 A4C  N9   CX1   single    1.460  0.020  1.460
 A4C  N9   HN9   single    0.890  0.020  1.040
 A4C  CX1  CX2   single    1.520  0.020  1.520
 A4C  CX1  HX11  single    0.970  0.020  1.090
 A4C  CX1  HX12  single    0.970  0.020  1.090
 A4C  CX2  CX3   single    1.523  0.020  1.523
 A4C  CX2  HX21  single    0.970  0.020  1.090
 A4C  CX2  HX22  single    0.970  0.020  1.090
 A4C  CX3  CX6   single    1.523  0.020  1.523
 A4C  CX3  HX31  single    0.970  0.020  1.090
 A4C  CX3  HX32  single    0.970  0.020  1.090
 A4C  OD2  CD4   double    1.222  0.020  1.222
 A4C  CD4  ND3   single    1.338  0.020  1.338
 A4C  CD4  C25   single    1.500  0.020  1.500
 A4C  ND3  CD5   single    1.447  0.020  1.447
 A4C  ND3  HND3  single    0.860  0.020  1.020
 A4C  CD5  CD6   single    1.523  0.020  1.523
 A4C  CD5  HD51  single    0.970  0.020  1.090
 A4C  CD5  HD52  single    0.970  0.020  1.090
 A4C  CD6  ND4   single    1.449  0.020  1.449
 A4C  CD6  HD61  single    0.970  0.020  1.090
 A4C  CD6  HD62  single    0.970  0.020  1.090
 A4C  ND4  CD0   single    1.448  0.020  1.448
 A4C  ND4  CD9   single    1.448  0.020  1.448
 A4C  CD0  HD01  single    0.970  0.020  1.090
 A4C  CD0  HD02  single    0.970  0.020  1.090
 A4C  CD0  HD03  single    0.970  0.020  1.090
 A4C  CD9  HD91  single    0.970  0.020  1.090
 A4C  CD9  HD92  single    0.970  0.020  1.090
 A4C  CD9  HD93  single    0.970  0.020  1.090
 A4C  C25  C26   aromatic  1.363  0.020  1.363
 A4C  C25  C27   aromatic  1.428  0.020  1.428
 A4C  C26  C15   aromatic  1.415  0.020  1.415
 A4C  C26  H26   single    0.930  0.020  1.080
 A4C  C15  C17   aromatic  1.362  0.020  1.362
 A4C  C15  H15   single    0.930  0.020  1.080
 A4C  C27  C16   aromatic  1.426  0.020  1.426
 A4C  C27  N12   aromatic  1.329  0.020  1.329
 A4C  C16  C17   aromatic  1.421  0.020  1.421
 A4C  C16  C24   aromatic  1.416  0.020  1.416
 A4C  C17  H17   single    0.930  0.020  1.080
 A4C  N12  C18   aromatic  1.333  0.020  1.333
 A4C  C18  C19   aromatic  1.424  0.020  1.424
 A4C  C18  C22   aromatic  1.427  0.020  1.427
 A4C  C19  C20   aromatic  1.362  0.020  1.362
 A4C  C19  H19   single    0.930  0.020  1.080
 A4C  C20  C21   aromatic  1.415  0.020  1.415
 A4C  C20  H20   single    0.930  0.020  1.080
 A4C  C21  C23   aromatic  1.363  0.020  1.363
 A4C  C21  H21   single    0.930  0.020  1.080
 A4C  C22  C23   aromatic  1.421  0.020  1.421
 A4C  C22  C24   aromatic  1.418  0.020  1.418
 A4C  C23  H23   single    0.930  0.020  1.080
 A4C  C24  N11   single    1.362  0.020  1.362
 A4C  N11  CX4   single    1.461  0.020  1.461
 A4C  N11  HN11  single    0.890  0.020  1.040
 A4C  CX4  CX5   single    1.520  0.020  1.520
 A4C  CX4  HX41  single    0.970  0.020  1.090
 A4C  CX4  HX42  single    0.970  0.020  1.090
 A4C  CX5  CX6   single    1.523  0.020  1.523
 A4C  CX5  HX51  single    0.970  0.020  1.090
 A4C  CX5  HX52  single    0.970  0.020  1.090
 A4C  CX6  HX61  single    0.970  0.020  1.090
 A4C  CX6  HX62  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
 A4C  C4    CD1  ND1   114.37  3.000
 A4C  C4    CD1  OD1   121.79  3.000
 A4C  ND1   CD1  OD1   123.79  3.000
 A4C  HND1  ND1  CD2   118.11  3.000
 A4C  HND1  ND1  CD1   118.19  3.000
 A4C  CD2   ND1  CD1   123.54  3.000
 A4C  HD22  CD2  HD21  107.37  3.000
 A4C  HD22  CD2  CD3   109.33  3.000
 A4C  HD21  CD2  CD3   111.12  3.000
 A4C  HD22  CD2  ND1   111.14  3.000
 A4C  HD21  CD2  ND1   108.26  3.000
 A4C  CD3   CD2  ND1   109.60  3.000
 A4C  HD32  CD3  HD31  106.65  3.000
 A4C  HD32  CD3  ND2   112.17  3.000
 A4C  HD31  CD3  ND2   107.94  3.000
 A4C  HD32  CD3  CD2   109.36  3.000
 A4C  HD31  CD3  CD2   108.27  3.000
 A4C  ND2   CD3  CD2   112.21  3.000
 A4C  CD7   ND2  CD8   110.50  3.000
 A4C  CD7   ND2  CD3   111.05  3.000
 A4C  CD8   ND2  CD3   112.43  3.000
 A4C  HD83  CD8  HD82  107.73  3.000
 A4C  HD83  CD8  HD81  107.29  3.000
 A4C  HD82  CD8  HD81  107.73  3.000
 A4C  HD83  CD8  ND2   109.68  3.000
 A4C  HD82  CD8  ND2   112.89  3.000
 A4C  HD81  CD8  ND2   111.31  3.000
 A4C  HD73  CD7  HD72  107.87  3.000
 A4C  HD73  CD7  HD71  107.51  3.000
 A4C  HD72  CD7  HD71  107.83  3.000
 A4C  HD73  CD7  ND2   109.88  3.000
 A4C  HD72  CD7  ND2   110.24  3.000
 A4C  HD71  CD7  ND2   113.33  3.000
 A4C  C12   C4   C3    120.72  3.000
 A4C  C12   C4   CD1   119.09  3.000
 A4C  C3    C4   CD1   120.13  3.000
 A4C  H3    C3   C2    119.23  3.000
 A4C  H3    C3   C4    120.11  3.000
 A4C  C2    C3   C4    120.66  3.000
 A4C  H2    C2   C1    120.27  3.000
 A4C  H2    C2   C3    119.63  3.000
 A4C  C1    C2   C3    120.10  3.000
 A4C  N10   C12  C11   123.84  3.000
 A4C  N10   C12  C4    117.66  3.000
 A4C  C11   C12  C4    118.46  3.000
 A4C  C9    C11  C1    122.94  3.000
 A4C  C9    C11  C12   118.24  3.000
 A4C  C1    C11  C12   118.76  3.000
 A4C  H1    C1   C11   120.76  3.000
 A4C  H1    C1   C2    117.98  3.000
 A4C  C11   C1   C2    121.25  3.000
 A4C  C14   N10  C12   118.03  3.000
 A4C  C13   C14  C5    118.56  3.000
 A4C  C13   C14  N10   123.75  3.000
 A4C  C5    C14  N10   117.67  3.000
 A4C  H5    C5   C6    121.32  3.000
 A4C  H5    C5   C14   117.62  3.000
 A4C  C6    C5   C14   121.05  3.000
 A4C  H6    C6   C7    119.56  3.000
 A4C  H6    C6   C5    120.13  3.000
 A4C  C7    C6   C5    120.29  3.000
 A4C  H7    C7   C8    120.00  3.000
 A4C  H7    C7   C6    119.81  3.000
 A4C  C8    C7   C6    120.18  3.000
 A4C  C9    C13  C8    123.20  3.000
 A4C  C9    C13  C14   118.26  3.000
 A4C  C8    C13  C14   118.45  3.000
 A4C  H8    C8   C13   120.01  3.000
 A4C  H8    C8   C7    118.76  3.000
 A4C  C13   C8   C7    121.19  3.000
 A4C  N9    C9   C13   121.59  3.000
 A4C  N9    C9   C11   120.81  3.000
 A4C  C13   C9   C11   117.57  3.000
 A4C  HN9   N9   CX1   111.60  3.000
 A4C  HN9   N9   C9    114.57  3.000
 A4C  CX1   N9   C9    124.63  3.000
 A4C  HX12  CX1  HX11  106.07  3.000
 A4C  HX12  CX1  CX2   109.37  3.000
 A4C  HX11  CX1  CX2   110.81  3.000
 A4C  HX12  CX1  N9    108.28  3.000
 A4C  HX11  CX1  N9    109.52  3.000
 A4C  CX2   CX1  N9    112.55  3.000
 A4C  HX22  CX2  HX21  106.25  3.000
 A4C  HX22  CX2  CX3   109.81  3.000
 A4C  HX21  CX2  CX3   109.59  3.000
 A4C  HX22  CX2  CX1   109.87  3.000
 A4C  HX21  CX2  CX1   109.16  3.000
 A4C  CX3   CX2  CX1   112.00  3.000
 A4C  HX32  CX3  HX31  106.14  3.000
 A4C  HX32  CX3  CX6   109.42  3.000
 A4C  HX31  CX3  CX6   109.33  3.000
 A4C  HX32  CX3  CX2   109.40  3.000
 A4C  HX31  CX3  CX2   109.58  3.000
 A4C  CX6   CX3  CX2   112.76  3.000
 A4C  HND3  ND3  CD5   118.25  3.000
 A4C  HND3  ND3  CD4   118.09  3.000
 A4C  CD5   ND3  CD4   123.35  3.000
 A4C  HD52  CD5  HD51  107.22  3.000
 A4C  HD52  CD5  CD6   109.12  3.000
 A4C  HD51  CD5  CD6   111.28  3.000
 A4C  HD52  CD5  ND3   109.41  3.000
 A4C  HD51  CD5  ND3   110.12  3.000
 A4C  CD6   CD5  ND3   109.63  3.000
 A4C  HD62  CD6  HD61  106.45  3.000
 A4C  HD62  CD6  ND4   111.80  3.000
 A4C  HD61  CD6  ND4   108.29  3.000
 A4C  HD62  CD6  CD5   109.80  3.000
 A4C  HD61  CD6  CD5   107.98  3.000
 A4C  ND4   CD6  CD5   112.27  3.000
 A4C  CD9   ND4  CD0   110.45  3.000
 A4C  CD9   ND4  CD6   112.67  3.000
 A4C  CD0   ND4  CD6   111.12  3.000
 A4C  HD03  CD0  HD02  107.75  3.000
 A4C  HD03  CD0  HD01  107.85  3.000
 A4C  HD02  CD0  HD01  107.62  3.000
 A4C  HD03  CD0  ND4   110.25  3.000
 A4C  HD02  CD0  ND4   109.88  3.000
 A4C  HD01  CD0  ND4   113.30  3.000
 A4C  HD93  CD9  HD92  107.78  3.000
 A4C  HD93  CD9  HD91  107.22  3.000
 A4C  HD92  CD9  HD91  107.71  3.000
 A4C  HD93  CD9  ND4   111.29  3.000
 A4C  HD92  CD9  ND4   112.95  3.000
 A4C  HD91  CD9  ND4   109.66  3.000
 A4C  C27   C25  C26   120.79  3.000
 A4C  C27   C25  CD4   118.20  3.000
 A4C  C26   C25  CD4   120.91  3.000
 A4C  H26   C26  C15   119.33  3.000
 A4C  H26   C26  C25   120.21  3.000
 A4C  C15   C26  C25   120.43  3.000
 A4C  H15   C15  C17   120.19  3.000
 A4C  H15   C15  C26   119.58  3.000
 A4C  C17   C15  C26   120.23  3.000
 A4C  N12   C27  C16   123.99  3.000
 A4C  N12   C27  C25   117.47  3.000
 A4C  C16   C27  C25   118.54  3.000
 A4C  C24   C16  C17   123.16  3.000
 A4C  C24   C16  C27   118.18  3.000
 A4C  C17   C16  C27   118.59  3.000
 A4C  H17   C17  C16   120.00  3.000
 A4C  H17   C17  C15   118.83  3.000
 A4C  C16   C17  C15   121.13  3.000
 A4C  C18   N12  C27   118.00  3.000
 A4C  C22   C18  C19   118.61  3.000
 A4C  C22   C18  N12   123.67  3.000
 A4C  C19   C18  N12   117.72  3.000
 A4C  H19   C19  C20   121.17  3.000
 A4C  H19   C19  C18   117.76  3.000
 A4C  C20   C19  C18   121.07  3.000
 A4C  H20   C20  C21   119.53  3.000
 A4C  H20   C20  C19   120.12  3.000
 A4C  C21   C20  C19   120.36  3.000
 A4C  H21   C21  C23   120.07  3.000
 A4C  H21   C21  C20   119.77  3.000
 A4C  C23   C21  C20   120.16  3.000
 A4C  C24   C22  C23   123.09  3.000
 A4C  C24   C22  C18   118.33  3.000
 A4C  C23   C22  C18   118.54  3.000
 A4C  H23   C23  C22   120.72  3.000
 A4C  H23   C23  C21   118.04  3.000
 A4C  C22   C23  C21   121.24  3.000
 A4C  N11   C24  C22   121.04  3.000
 A4C  N11   C24  C16   121.34  3.000
 A4C  C22   C24  C16   117.59  3.000
 A4C  HN11  N11  CX4   111.46  3.000
 A4C  HN11  N11  C24   114.37  3.000
 A4C  CX4   N11  C24   124.15  3.000
 A4C  HX42  CX4  HX41  106.00  3.000
 A4C  HX42  CX4  CX5   109.48  3.000
 A4C  HX41  CX4  CX5   110.64  3.000
 A4C  HX42  CX4  N11   108.41  3.000
 A4C  HX41  CX4  N11   109.48  3.000
 A4C  CX5   CX4  N11   112.59  3.000
 A4C  HX52  CX5  HX51  106.27  3.000
 A4C  HX52  CX5  CX6   109.78  3.000
 A4C  HX51  CX5  CX6   109.70  3.000
 A4C  HX52  CX5  CX4   109.79  3.000
 A4C  HX51  CX5  CX4   109.24  3.000
 A4C  CX6   CX5  CX4   111.89  3.000
 A4C  HX62  CX6  HX61  106.12  3.000
 A4C  HX62  CX6  CX5   109.53  3.000
 A4C  HX61  CX6  CX5   109.44  3.000
 A4C  HX62  CX6  CX3   109.43  3.000
 A4C  HX61  CX6  CX3   109.24  3.000
 A4C  CX5   CX6  CX3   112.87  3.000
 A4C  C25   CD4  ND3   114.30  3.000
 A4C  C25   CD4  OD2   121.81  3.000
 A4C  ND3   CD4  OD2   123.86  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
 A4C  CONST_01   C1    C2   C3   C4      0.00   0.0  0
 A4C  CONST_02   C1    C11  C12  C4      0.00   0.0  0
 A4C  CONST_03   C9    C11  C12  C4    180.00   0.0  0
 A4C  CONST_04   C14   N10  C12  C4    180.00   0.0  0
 A4C  CONST_05   C11   C12  C4   C3      0.00   0.0  0
 A4C  CONST_06   N10   C12  C4   C3    180.00   0.0  0
 A4C  CONST_07   C11   C1   C2   C3      0.00   0.0  0
 A4C  CONST_08   C12   C4   C3   C2      0.00   0.0  0
 A4C  CONST_09   C12   C11  C1   C2      0.00   0.0  0
 A4C  CONST_10   C9    C11  C1   C2    180.00   0.0  0
 A4C  CONST_11   C13   C9   C11  C12     0.00   0.0  0
 A4C  CONST_12   C5    C14  N10  C12   180.00   0.0  0
 A4C  CONST_13   C13   C14  N10  C12     0.00   0.0  0
 A4C  CONST_14   C14   N10  C12  C11     0.00   0.0  0
 A4C  CONST_15   C14   C13  C9   C11     0.00   0.0  0
 A4C  CONST_16   C8    C13  C9   C11   180.00   0.0  0
 A4C  CONST_17   N10   C12  C11  C1    180.00   0.0  0
 A4C  CONST_18   C13   C9   C11  C1    180.00   0.0  0
 A4C  CONST_19   C9    C11  C12  N10     0.00   0.0  0
 A4C  CONST_20   C6    C5   C14  N10   180.00   0.0  0
 A4C  CONST_21   C8    C13  C14  N10   180.00   0.0  0
 A4C  CONST_22   C9    C13  C14  N10     0.00   0.0  0
 A4C  CONST_23   C7    C6   C5   C14     0.00   0.0  0
 A4C  CONST_24   C7    C8   C13  C14     0.00   0.0  0
 A4C  CONST_25   C8    C13  C14  C5      0.00   0.0  0
 A4C  CONST_26   C9    C13  C14  C5    180.00   0.0  0
 A4C  CONST_27   C8    C7   C6   C5      0.00   0.0  0
 A4C  CONST_28   C13   C14  C5   C6      0.00   0.0  0
 A4C  CONST_29   C13   C8   C7   C6      0.00   0.0  0
 A4C  CONST_30   C9    C13  C8   C7    180.00   0.0  0
 A4C  CONST_31   C17   C15  C26  C25     0.00   0.0  0
 A4C  CONST_32   C17   C16  C27  C25     0.00   0.0  0
 A4C  CONST_33   C24   C16  C27  C25   180.00   0.0  0
 A4C  CONST_34   C18   N12  C27  C25   180.00   0.0  0
 A4C  CONST_35   C16   C27  C25  C26     0.00   0.0  0
 A4C  CONST_36   N12   C27  C25  C26   180.00   0.0  0
 A4C  CONST_37   C16   C17  C15  C26     0.00   0.0  0
 A4C  CONST_38   C27   C25  C26  C15     0.00   0.0  0
 A4C  CONST_39   C27   C16  C17  C15     0.00   0.0  0
 A4C  CONST_40   C24   C16  C17  C15   180.00   0.0  0
 A4C  CONST_41   C22   C24  C16  C27     0.00   0.0  0
 A4C  CONST_42   C19   C18  N12  C27   180.00   0.0  0
 A4C  CONST_43   C22   C18  N12  C27     0.00   0.0  0
 A4C  CONST_44   C18   N12  C27  C16     0.00   0.0  0
 A4C  CONST_45   C18   C22  C24  C16     0.00   0.0  0
 A4C  CONST_46   C23   C22  C24  C16   180.00   0.0  0
 A4C  CONST_47   N12   C27  C16  C17   180.00   0.0  0
 A4C  CONST_48   C22   C24  C16  C17   180.00   0.0  0
 A4C  CONST_49   C24   C16  C27  N12     0.00   0.0  0
 A4C  CONST_50   C20   C19  C18  N12   180.00   0.0  0
 A4C  CONST_51   C23   C22  C18  N12   180.00   0.0  0
 A4C  CONST_52   C24   C22  C18  N12     0.00   0.0  0
 A4C  CONST_53   C21   C20  C19  C18     0.00   0.0  0
 A4C  CONST_54   C21   C23  C22  C18     0.00   0.0  0
 A4C  CONST_55   C23   C22  C18  C19     0.00   0.0  0
 A4C  CONST_56   C24   C22  C18  C19   180.00   0.0  0
 A4C  CONST_57   C23   C21  C20  C19     0.00   0.0  0
 A4C  CONST_58   C22   C18  C19  C20     0.00   0.0  0
 A4C  CONST_59   C22   C23  C21  C20     0.00   0.0  0
 A4C  CONST_60   C24   C22  C23  C21   180.00   0.0  0
 A4C  CONST_61   C2    C3   C4   CD1   180.00   0.0  0
 A4C  CONST_62   C11   C12  C4   CD1   180.00   0.0  0
 A4C  CONST_63   N10   C12  C4   CD1     0.00   0.0  0
 A4C  CONST_64   N9    C9   C11  C12   180.00   0.0  0
 A4C  CONST_65   N9    C9   C11  C1      0.00   0.0  0
 A4C  CONST_66   N9    C9   C13  C14   180.00   0.0  0
 A4C  CONST_67   N9    C9   C13  C8      0.00   0.0  0
 A4C  CONST_68   C15   C26  C25  CD4   180.00   0.0  0
 A4C  CONST_69   C16   C27  C25  CD4   180.00   0.0  0
 A4C  CONST_70   N12   C27  C25  CD4     0.00   0.0  0
 A4C  CONST_71   N11   C24  C16  C27   180.00   0.0  0
 A4C  CONST_72   N11   C24  C16  C17     0.00   0.0  0
 A4C  CONST_73   N11   C24  C22  C18   180.00   0.0  0
 A4C  CONST_74   N11   C24  C22  C23     0.00   0.0  0
 A4C  CONST_75   H2    C2   C3   C4    180.00   0.0  0
 A4C  CONST_76   H1    C1   C2   C3    180.00   0.0  0
 A4C  CONST_77   H3    C3   C4   C12   180.00   0.0  0
 A4C  CONST_78   H5    C5   C14  N10     0.00   0.0  0
 A4C  CONST_79   H6    C6   C5   C14   180.00   0.0  0
 A4C  CONST_80   H8    C8   C13  C14   180.00   0.0  0
 A4C  CONST_81   H7    C7   C6   C5    180.00   0.0  0
 A4C  CONST_82   H15   C15  C26  C25   180.00   0.0  0
 A4C  CONST_83   H17   C17  C15  C26   180.00   0.0  0
 A4C  CONST_84   H26   C26  C25  C27   180.00   0.0  0
 A4C  CONST_85   H19   C19  C18  N12     0.00   0.0  0
 A4C  CONST_86   H20   C20  C19  C18   180.00   0.0  0
 A4C  CONST_87   H23   C23  C22  C18   180.00   0.0  0
 A4C  CONST_88   H21   C21  C20  C19   180.00   0.0  0
 A4C  CONST_93   HN9   N9   C9   C11     0.00   0.0  0
 A4C  CONST_94   HN11  N11  C24  C16   180.00   0.0  0
 A4C  CONST_95   C4    CD1  ND1  CD2   180.00   0.0  0
 A4C  CONST_96   C25   CD4  ND3  CD5   180.00   0.0  0
 A4C  CONST_97   HND1  ND1  CD1  C4      0.00   0.0  0
 A4C  CONST_98   HND3  ND3  CD4  C25     0.00   0.0  0
 A4C  CONST_99   CD2   ND1  CD1  OD1     0.00   0.0  0
 A4C  CONST_100  CD5   ND3  CD4  OD2     0.00   0.0  0
 A4C  Var_01     C3    C4   CD1  OD1  -109.47  30.0  2
 A4C  Var_02     C26   C25  CD4  OD2   -94.32  30.0  2
 A4C  Var_03     CX2   CX1  N9   C9   -137.70  30.0  3
 A4C  Var_04     CX5   CX4  N11  C24   138.54  30.0  3
 A4C  Var_05     CD3   CD2  ND1  CD1   157.47  30.0  3
 A4C  Var_06     ND2   CD3  CD2  ND1   178.02  30.0  3
 A4C  Var_07     CD8   ND2  CD3  CD2    72.28  30.0  3
 A4C  Var_08     CX3   CX2  CX1  N9   -175.96  30.0  3
 A4C  Var_09     CX6   CX3  CX2  CX1   179.48  30.0  3
 A4C  Var_10     CX5   CX6  CX3  CX2  -179.32  30.0  3
 A4C  Var_11     CX4   CX5  CX6  CX3  -179.43  30.0  1
 A4C  Var_12     CD6   CD5  ND3  CD4   161.25  30.0  3
 A4C  Var_13     ND4   CD6  CD5  ND3  -179.00  30.0  3
 A4C  Var_14     CD0   ND4  CD6  CD5   162.45  30.0  3
 A4C  Var_15     CX6   CX5  CX4  N11   178.30  30.0  3
 A4C  Var_16     HD81  CD8  ND2  CD3   -60.17  30.0  3
 A4C  Var_17     HD71  CD7  ND2  CD3   -62.17  30.0  3
 A4C  Var_18     HD01  CD0  ND4  CD6    62.76  30.0  3
 A4C  Var_19     HD91  CD9  ND4  CD6   177.75  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
 A4C  plan-1  CD1   0.020
 A4C  plan-1  C4    0.020
 A4C  plan-1  C3    0.020
 A4C  plan-1  C2    0.020
 A4C  plan-1  C12   0.020
 A4C  plan-1  C11   0.020
 A4C  plan-1  C1    0.020
 A4C  plan-1  N10   0.020
 A4C  plan-1  C14   0.020
 A4C  plan-1  C5    0.020
 A4C  plan-1  C6    0.020
 A4C  plan-1  C7    0.020
 A4C  plan-1  C13   0.020
 A4C  plan-1  C8    0.020
 A4C  plan-1  C9    0.020
 A4C  plan-1  N9    0.020
 A4C  plan-1  H3    0.020
 A4C  plan-1  H2    0.020
 A4C  plan-1  H1    0.020
 A4C  plan-1  H5    0.020
 A4C  plan-1  H6    0.020
 A4C  plan-1  H7    0.020
 A4C  plan-1  H8    0.020
 A4C  plan-2  C25   0.020
 A4C  plan-2  C26   0.020
 A4C  plan-2  C15   0.020
 A4C  plan-2  C27   0.020
 A4C  plan-2  C16   0.020
 A4C  plan-2  C17   0.020
 A4C  plan-2  N12   0.020
 A4C  plan-2  C18   0.020
 A4C  plan-2  C19   0.020
 A4C  plan-2  C20   0.020
 A4C  plan-2  C21   0.020
 A4C  plan-2  C22   0.020
 A4C  plan-2  C23   0.020
 A4C  plan-2  C24   0.020
 A4C  plan-2  N11   0.020
 A4C  plan-2  H26   0.020
 A4C  plan-2  H15   0.020
 A4C  plan-2  H17   0.020
 A4C  plan-2  H19   0.020
 A4C  plan-2  H20   0.020
 A4C  plan-2  H21   0.020
 A4C  plan-2  H23   0.020
 A4C  plan-2  CD4   0.020
 A4C  plan-3  OD1   0.020
 A4C  plan-3  CD1   0.020
 A4C  plan-3  ND1   0.020
 A4C  plan-3  CD2   0.020
 A4C  plan-3  C4    0.020
 A4C  plan-3  HND1  0.020
 A4C  plan-4  OD2   0.020
 A4C  plan-4  ND3   0.020
 A4C  plan-4  CD5   0.020
 A4C  plan-4  C25   0.020
 A4C  plan-4  HND3  0.020
 A4C  plan-4  CD4   0.020
 A4C  plan-5  C9    0.020
 A4C  plan-5  N9    0.020
 A4C  plan-5  CX1   0.020
 A4C  plan-5  HN9   0.020
 A4C  plan-6  C24   0.020
 A4C  plan-6  N11   0.020
 A4C  plan-6  CX4   0.020
 A4C  plan-6  HN11  0.020

