# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 26 14:56:21 2022
#   Inital geometry file: a 273 line input string
#   Ligand name: 1,1'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diyl]}bis{4-[(Z)-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium}
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1\C(Sc2ccccc12)=C\c3cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]4ccc(/C=C/5Sc6ccccc6N/5C)c7ccccc47)c8ccccc38
#
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
 TOT  TOT  1,1'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diyl]}bis{4-[(Z)-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium}  ligand  115  57  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TOT
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
 TOT  C1    C  CR16  0  -0.266  -3.5928   0.6830   1.8749
 TOT  C2    C  CR16  0  -0.270  -4.8739   1.1537   1.6382
 TOT  C3    C  CR16  0  -0.244  -5.5884   0.7249   0.5213
 TOT  C4    C  CR16  0  -0.314  -5.0502  -0.1793  -0.3798
 TOT  N5    N  NT    0  -0.557  -3.0482  -1.5785  -0.8908
 TOT  C6    C  CH3   0  -0.567  -3.5803  -2.2522  -2.0606
 TOT  C7    C  C     0   0.245  -1.8129  -1.8645  -0.4188
 TOT  C8    C  C1    0  -0.493  -0.9242  -2.6919  -1.0891
 TOT  S9    S  S2    0   0.255  -1.4969  -0.9762   1.0419
 TOT  C10   C  CR6   0  -0.272  -3.0593  -0.2236   0.9747
 TOT  C11   C  CR6   0   0.552  -3.7682  -0.6610  -0.1415
 TOT  C12   C  CR66  0   0.393   2.5621  -4.1420  -1.0784
 TOT  C13   C  CR16  0  -0.301   3.5250  -4.6210  -1.9817
 TOT  C14   C  CR16  0  -0.249   3.2442  -4.6896  -3.3230
 TOT  C15   C  CR16  0  -0.230   2.0009  -4.2752  -3.8082
 TOT  C16   C  CR16  0  -0.340   1.0580  -3.7946  -2.9367
 TOT  C17   C  CR66  0   0.010   1.2983  -3.7118  -1.5514
 TOT  C18   C  CR6   0   0.348   0.3164  -3.1691  -0.6312
 TOT  C19   C  CR16  0  -0.509   0.6877  -3.1830   0.7245
 TOT  C20   C  CR16  0   0.062   1.9146  -3.6278   1.1210
 TOT  N21   N  NR6   1  -0.534   2.8426  -4.0795   0.2717
 TOT  C22   C  CH2   0  -0.354   4.1789  -4.3524   0.8047
 TOT  C23   C  CH2   0  -0.497   5.0607  -3.1171   0.6434
 TOT  C24   C  CH2   0  -0.323   6.3690  -3.3047   1.3913
 TOT  N25   N  NT    1  -0.398   7.2930  -2.1060   1.3637
 TOT  C26   C  CH2   0  -0.323   6.5279  -0.9063   1.8403
 TOT  C27   C  CH2   0  -0.505   7.3179   0.3754   2.0723
 TOT  C28   C  CH3   0  -0.562   7.8206  -1.8960  -0.0150
 TOT  C29   C  CH3   0  -0.561   8.4328  -2.4053   2.2777
 TOT  C31   C  CR16  0  -0.276  -2.7002   0.6558  -3.6741
 TOT  C32   C  CR16  0  -0.266  -3.8485   0.5666  -4.4437
 TOT  C33   C  CR16  0  -0.241  -4.9782   1.3122  -4.1118
 TOT  C34   C  CR16  0  -0.320  -4.9897   2.1613  -3.0175
 TOT  N35   N  NR5   0  -0.556  -3.6236   3.0430  -1.1243
 TOT  C36   C  CH3   0  -0.572  -4.6040   3.9837  -0.6133
 TOT  C37   C  CR5   0   0.264  -2.3941   2.9324  -0.5688
 TOT  S39   S  S2    0   0.248  -1.4342   1.7811  -1.4451
 TOT  C40   C  CR56  0  -0.272  -2.7178   1.5006  -2.5774
 TOT  C41   C  CR56  0   0.567  -3.8380   2.2565  -2.2440
 TOT  C42   C  CR66  0   0.386   0.7025   4.6937   2.9525
 TOT  C43   C  CR16  0  -0.316   0.8526   5.4415   4.1317
 TOT  C44   C  CR16  0  -0.245  -0.2467   5.9491   4.7788
 TOT  C45   C  CR16  0  -0.231  -1.5289   5.7201   4.2761
 TOT  C46   C  CR16  0  -0.343  -1.6846   5.0093   3.1136
 TOT  C47   C  CR66  0   0.006  -0.5862   4.4899   2.4023
 TOT  C48   C  CR6   0   0.373  -0.7511   3.7686   1.1506
 TOT  C49   C  CR16  0  -0.500   0.4402   3.2760   0.5932
 TOT  C50   C  CR16  0   0.063   1.6522   3.4836   1.1866
 TOT  N51   N  NR6   1  -0.563   1.8135   4.1561   2.3278
 TOT  C52   C  CH2   0  -0.262   3.1411   4.3312   2.9396
 TOT  C53   C  CH2   0  -0.582   4.2274   3.4905   2.2892
 TOT  C54   C  CH2   0  -0.307   5.5027   3.6244   3.1063
 TOT  N55   N  NT    1  -0.400   6.6717   2.8200   2.5805
 TOT  C56   C  CH2   0  -0.322   6.2473   1.3865   2.4621
 TOT  C58   C  CH3   0  -0.560   7.7833   2.9583   3.5664
 TOT  C59   C  CH3   0  -0.565   7.1213   3.3576   1.2631
 TOT  H1    H  HCR6  0   0.281  -3.0243   1.0142   2.7335
 TOT  H2    H  HCR6  0   0.273  -5.3180   1.8633   2.3229
 TOT  H3    H  HCR6  0   0.273  -6.5840   1.1087   0.3440
 TOT  H4    H  HCR6  0   0.289  -5.6247  -0.4868  -1.2419
 TOT  H61   H  HCH3  0   0.274  -2.9998  -2.0034  -2.9466
 TOT  H62   H  HCH3  0   0.293  -4.6033  -1.9397  -2.2304
 TOT  H63   H  HCH3  0   0.285  -3.5651  -3.3303  -1.9086
 TOT  H8    H  H     0   0.292  -1.2269  -2.9590  -2.0893
 TOT  H13   H  HCR6  0   0.294   4.4976  -4.9426  -1.6404
 TOT  H14   H  HCR6  0   0.281   3.9969  -5.0634  -4.0038
 TOT  H15   H  HCR6  0   0.276   1.7850  -4.3238  -4.8665
 TOT  H16   H  HCR6  0   0.271   0.1130  -3.4648  -3.3419
 TOT  H19   H  HCR6  0   0.281   0.0025  -2.9096   1.5114
 TOT  H20   H  HCR6  0   0.334   2.1833  -3.6351   2.1680
 TOT  H221  H  HCH2  0   0.307   4.0584  -4.5965   1.8594
 TOT  H222  H  HCH2  0   0.304   4.6000  -5.2351   0.3288
 TOT  H231  H  HCH2  0   0.285   4.5006  -2.2750   1.0497
 TOT  H232  H  HCH2  0   0.286   5.2322  -2.9185  -0.4159
 TOT  H241  H  HCH2  0   0.318   6.9405  -4.1376   0.9809
 TOT  H242  H  HCH2  0   0.315   6.1752  -3.5115   2.4447
 TOT  H261  H  HCH2  0   0.314   5.7669  -0.7111   1.0884
 TOT  H262  H  HCH2  0   0.320   6.0292  -1.2117   2.7619
 TOT  H271  H  HCH2  0   0.295   8.0539   0.2526   2.8659
 TOT  H272  H  HCH2  0   0.294   7.8337   0.6829   1.1622
 TOT  H281  H  HCH3  0   0.303   8.2921  -2.8161  -0.3499
 TOT  H282  H  HCH3  0   0.300   7.0108  -1.6297  -0.6879
 TOT  H283  H  HCH3  0   0.302   8.5582  -1.0994  -0.0053
 TOT  H291  H  HCH3  0   0.301   8.0621  -2.4806   3.2969
 TOT  H292  H  HCH3  0   0.305   8.8818  -3.3481   1.9761
 TOT  H293  H  HCH3  0   0.301   9.1758  -1.6168   2.2067
 TOT  H31   H  HCR6  0   0.287  -1.8168   0.0803  -3.9177
 TOT  H32   H  HCR6  0   0.271  -3.8664  -0.0870  -5.3051
 TOT  H33   H  HCR6  0   0.272  -5.8696   1.2311  -4.7187
 TOT  H34   H  HCR6  0   0.288  -5.8828   2.7229  -2.7830
 TOT  H361  H  HCH3  0   0.295  -5.4823   3.9771  -1.2471
 TOT  H362  H  HCH3  0   0.278  -4.9089   3.7134   0.3959
 TOT  H363  H  HCH3  0   0.282  -4.1916   4.9916  -0.6108
 TOT  H38   H  H     0   0.289  -2.8254   4.1930   1.0199
 TOT  H43   H  HCR6  0   0.303   1.8296   5.6383   4.5452
 TOT  H44   H  HCR6  0   0.280  -0.1104   6.5235   5.6850
 TOT  H45   H  HCR6  0   0.275  -2.3961   6.1019   4.7968
 TOT  H46   H  HCR6  0   0.272  -2.6891   4.8433   2.7545
 TOT  H49   H  HCR6  0   0.276   0.4746   2.7562  -0.3493
 TOT  H50   H  HCR6  0   0.339   2.5361   3.0949   0.7080
 TOT  H521  H  HCH2  0   0.285   3.0561   4.0417   3.9873
 TOT  H522  H  HCH2  0   0.293   3.4041   5.3900   2.9025
 TOT  H531  H  HCH2  0   0.291   3.8955   2.4527   2.2748
 TOT  H532  H  HCH2  0   0.294   4.3989   3.8154   1.2624
 TOT  H541  H  HCH2  0   0.319   5.8375   4.6615   3.1398
 TOT  H542  H  HCH2  0   0.317   5.3384   3.2862   4.1300
 TOT  H561  H  HCH2  0   0.312   5.4595   1.3650   1.7125
 TOT  H562  H  HCH2  0   0.322   5.8069   1.1149   3.4232
 TOT  H581  H  HCH3  0   0.301   7.4813   2.5065   4.5080
 TOT  H582  H  HCH3  0   0.304   7.9914   4.0152   3.7124
 TOT  H583  H  HCH3  0   0.302   8.6745   2.4688   3.1852
 TOT  H591  H  HCH3  0   0.304   7.3075   4.4233   1.3667
 TOT  H592  H  HCH3  0   0.300   6.3585   3.1838   0.5099
 TOT  H593  H  HCH3  0   0.303   8.0399   2.8617   0.9656
 TOT  C38   C  C1    0  -0.503  -2.0195   3.6446   0.5615

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
 TOT  C1   C2    aromatic  1.385  0.020  1.385
 TOT  C1   C10   aromatic  1.385  0.020  1.385
 TOT  C1   H1    single    0.930  0.020  1.080
 TOT  C2   C3    aromatic  1.393  0.020  1.393
 TOT  C2   H2    single    0.930  0.020  1.080
 TOT  C3   C4    aromatic  1.385  0.020  1.385
 TOT  C3   H3    single    0.930  0.020  1.080
 TOT  C4   C11   aromatic  1.390  0.020  1.390
 TOT  C4   H4    single    0.930  0.020  1.080
 TOT  N5   C6    single    1.451  0.020  1.451
 TOT  N5   C7    single    1.353  0.020  1.353
 TOT  N5   C11   single    1.386  0.020  1.386
 TOT  C6   H61   single    0.970  0.020  1.090
 TOT  C6   H62   single    0.970  0.020  1.090
 TOT  C6   H63   single    0.970  0.020  1.090
 TOT  C7   C8    double    1.387  0.020  1.387
 TOT  C7   S9    single    1.739  0.020  1.739
 TOT  C8   C18   single    1.406  0.020  1.406
 TOT  C8   H8    single    0.930  0.020  1.080
 TOT  S9   C10   single    1.736  0.020  1.736
 TOT  C10  C11   aromatic  1.393  0.020  1.393
 TOT  C12  C13   aromatic  1.404  0.020  1.404
 TOT  C12  C17   aromatic  1.416  0.020  1.416
 TOT  C12  N21   aromatic  1.380  0.020  1.380
 TOT  C13  C14   aromatic  1.372  0.020  1.372
 TOT  C13  H13   single    0.930  0.020  1.080
 TOT  C14  C15   aromatic  1.398  0.020  1.398
 TOT  C14  H14   single    0.930  0.020  1.080
 TOT  C15  C16   aromatic  1.371  0.020  1.371
 TOT  C15  H15   single    0.930  0.020  1.080
 TOT  C16  C17   aromatic  1.408  0.020  1.408
 TOT  C16  H16   single    0.930  0.020  1.080
 TOT  C17  C18   aromatic  1.451  0.020  1.451
 TOT  C18  C19   aromatic  1.406  0.020  1.406
 TOT  C19  C20   aromatic  1.364  0.020  1.364
 TOT  C19  H19   single    0.930  0.020  1.080
 TOT  C20  N21   aromatic  1.337  0.020  1.337
 TOT  C20  H20   single    0.930  0.020  1.080
 TOT  N21  C22   single    1.464  0.020  1.464
 TOT  C22  C23   single    1.526  0.020  1.526
 TOT  C22  H221  single    0.970  0.020  1.090
 TOT  C22  H222  single    0.970  0.020  1.090
 TOT  C23  C24   single    1.519  0.020  1.519
 TOT  C23  H231  single    0.970  0.020  1.090
 TOT  C23  H232  single    0.970  0.020  1.090
 TOT  C24  N25   single    1.514  0.020  1.514
 TOT  C24  H241  single    0.970  0.020  1.090
 TOT  C24  H242  single    0.970  0.020  1.090
 TOT  N25  C26   single    1.501  0.020  1.501
 TOT  N25  C28   single    1.491  0.020  1.491
 TOT  N25  C29   single    1.491  0.020  1.491
 TOT  C26  C27   single    1.523  0.020  1.523
 TOT  C26  H261  single    0.970  0.020  1.090
 TOT  C26  H262  single    0.970  0.020  1.090
 TOT  C27  C56   single    1.523  0.020  1.523
 TOT  C27  H271  single    0.970  0.020  1.090
 TOT  C27  H272  single    0.970  0.020  1.090
 TOT  C28  H281  single    0.970  0.020  1.090
 TOT  C28  H282  single    0.970  0.020  1.090
 TOT  C28  H283  single    0.970  0.020  1.090
 TOT  C29  H291  single    0.970  0.020  1.090
 TOT  C29  H292  single    0.970  0.020  1.090
 TOT  C29  H293  single    0.970  0.020  1.090
 TOT  C31  C32   aromatic  1.385  0.020  1.385
 TOT  C31  C40   aromatic  1.384  0.020  1.384
 TOT  C31  H31   single    0.930  0.020  1.080
 TOT  C32  C33   aromatic  1.394  0.020  1.394
 TOT  C32  H32   single    0.930  0.020  1.080
 TOT  C33  C34   aromatic  1.385  0.020  1.385
 TOT  C33  H33   single    0.930  0.020  1.080
 TOT  C34  C41   aromatic  1.391  0.020  1.391
 TOT  C34  H34   single    0.930  0.020  1.080
 TOT  N35  C36   single    1.452  0.020  1.452
 TOT  N35  C37   single    1.354  0.020  1.354
 TOT  N35  C41   single    1.385  0.020  1.385
 TOT  C36  H361  single    0.970  0.020  1.090
 TOT  C36  H362  single    0.970  0.020  1.090
 TOT  C36  H363  single    0.970  0.020  1.090
 TOT  C37  C38   double    1.387  0.020  1.387
 TOT  C37  S39   single    1.736  0.020  1.736
 TOT  C38  C48   single    1.404  0.020  1.404
 TOT  C38  H38   single    0.930  0.020  1.080
 TOT  S39  C40   single    1.735  0.020  1.735
 TOT  C40  C41   aromatic  1.392  0.020  1.392
 TOT  C42  C43   aromatic  1.404  0.020  1.404
 TOT  C42  C47   aromatic  1.416  0.020  1.416
 TOT  C42  N51   aromatic  1.383  0.020  1.383
 TOT  C43  C44   aromatic  1.373  0.020  1.373
 TOT  C43  H43   single    0.930  0.020  1.080
 TOT  C44  C45   aromatic  1.396  0.020  1.396
 TOT  C44  H44   single    0.930  0.020  1.080
 TOT  C45  C46   aromatic  1.371  0.020  1.371
 TOT  C45  H45   single    0.930  0.020  1.080
 TOT  C46  C47   aromatic  1.408  0.020  1.408
 TOT  C46  H46   single    0.930  0.020  1.080
 TOT  C47  C48   aromatic  1.454  0.020  1.454
 TOT  C48  C49   aromatic  1.405  0.020  1.405
 TOT  C49  C50   aromatic  1.365  0.020  1.365
 TOT  C49  H49   single    0.930  0.020  1.080
 TOT  C50  N51   aromatic  1.334  0.020  1.334
 TOT  C50  H50   single    0.930  0.020  1.080
 TOT  N51  C52   single    1.472  0.020  1.472
 TOT  C52  C53   single    1.520  0.020  1.520
 TOT  C52  H521  single    0.970  0.020  1.090
 TOT  C52  H522  single    0.970  0.020  1.090
 TOT  C53  C54   single    1.520  0.020  1.520
 TOT  C53  H531  single    0.970  0.020  1.090
 TOT  C53  H532  single    0.970  0.020  1.090
 TOT  C54  N55   single    1.513  0.020  1.513
 TOT  C54  H541  single    0.970  0.020  1.090
 TOT  C54  H542  single    0.970  0.020  1.090
 TOT  N55  C56   single    1.500  0.020  1.500
 TOT  N55  C58   single    1.492  0.020  1.492
 TOT  N55  C59   single    1.492  0.020  1.492
 TOT  C56  H561  single    0.970  0.020  1.090
 TOT  C56  H562  single    0.970  0.020  1.090
 TOT  C58  H581  single    0.970  0.020  1.090
 TOT  C58  H582  single    0.970  0.020  1.090
 TOT  C58  H583  single    0.970  0.020  1.090
 TOT  C59  H591  single    0.970  0.020  1.090
 TOT  C59  H592  single    0.970  0.020  1.090
 TOT  C59  H593  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
 TOT  H1    C1   C10   120.94  3.000
 TOT  H1    C1   C2    121.18  3.000
 TOT  C10   C1   C2    117.88  3.000
 TOT  H2    C2   C3    119.92  3.000
 TOT  H2    C2   C1    119.64  3.000
 TOT  C3    C2   C1    120.44  3.000
 TOT  H3    C3   C4    118.85  3.000
 TOT  H3    C3   C2    119.61  3.000
 TOT  C4    C3   C2    121.53  3.000
 TOT  H4    C4   C11   121.91  3.000
 TOT  H4    C4   C3    119.87  3.000
 TOT  C11   C4   C3    118.22  3.000
 TOT  C11   N5   C7    115.19  3.000
 TOT  C11   N5   C6    123.55  3.000
 TOT  C7    N5   C6    121.19  3.000
 TOT  H63   C6   H62   108.71  3.000
 TOT  H63   C6   H61   109.43  3.000
 TOT  H62   C6   H61   108.07  3.000
 TOT  H63   C6   N5    110.01  3.000
 TOT  H62   C6   N5    109.80  3.000
 TOT  H61   C6   N5    110.77  3.000
 TOT  S9    C7   C8    126.47  3.000
 TOT  S9    C7   N5    110.55  3.000
 TOT  C8    C7   N5    122.86  3.000
 TOT  H8    C8   C18   117.75  3.000
 TOT  H8    C8   C7    114.58  3.000
 TOT  C18   C8   C7    127.63  3.000
 TOT  C10   S9   C7     91.46  3.000
 TOT  C11   C10  S9    110.68  3.000
 TOT  C11   C10  C1    122.05  3.000
 TOT  S9    C10  C1    127.28  3.000
 TOT  C10   C11  N5    112.13  3.000
 TOT  C10   C11  C4    119.87  3.000
 TOT  N5    C11  C4    128.00  3.000
 TOT  N21   C12  C17   119.62  3.000
 TOT  N21   C12  C13   120.34  3.000
 TOT  C17   C12  C13   120.04  3.000
 TOT  H13   C13  C14   118.58  3.000
 TOT  H13   C13  C12   121.06  3.000
 TOT  C14   C13  C12   120.36  3.000
 TOT  H14   C14  C15   120.21  3.000
 TOT  H14   C14  C13   119.35  3.000
 TOT  C15   C14  C13   120.43  3.000
 TOT  H15   C15  C16   120.04  3.000
 TOT  H15   C15  C14   120.27  3.000
 TOT  C16   C15  C14   119.68  3.000
 TOT  H16   C16  C17   120.03  3.000
 TOT  H16   C16  C15   118.07  3.000
 TOT  C17   C16  C15   121.90  3.000
 TOT  C18   C17  C16   122.02  3.000
 TOT  C18   C17  C12   120.37  3.000
 TOT  C16   C17  C12   117.58  3.000
 TOT  C19   C18  C17   115.41  3.000
 TOT  C19   C18  C8    123.41  3.000
 TOT  C17   C18  C8    121.17  3.000
 TOT  H19   C19  C20   116.23  3.000
 TOT  H19   C19  C18   122.23  3.000
 TOT  C20   C19  C18   121.41  3.000
 TOT  H20   C20  N21   116.14  3.000
 TOT  H20   C20  C19   120.49  3.000
 TOT  N21   C20  C19   123.36  3.000
 TOT  C22   N21  C20   117.73  3.000
 TOT  C22   N21  C12   122.21  3.000
 TOT  C20   N21  C12   119.72  3.000
 TOT  H222  C22  H221  106.54  3.000
 TOT  H222  C22  C23   112.76  3.000
 TOT  H221  C22  C23   110.35  3.000
 TOT  H222  C22  N21   110.20  3.000
 TOT  H221  C22  N21   107.05  3.000
 TOT  C23   C22  N21   109.75  3.000
 TOT  H232  C23  H231  107.58  3.000
 TOT  H232  C23  C24   111.42  3.000
 TOT  H231  C23  C24   110.77  3.000
 TOT  H232  C23  C22   109.92  3.000
 TOT  H231  C23  C22   106.79  3.000
 TOT  C24   C23  C22   110.22  3.000
 TOT  H242  C24  H241  108.16  3.000
 TOT  H242  C24  N25   106.04  3.000
 TOT  H241  C24  N25   106.15  3.000
 TOT  H242  C24  C23   110.24  3.000
 TOT  H241  C24  C23   111.13  3.000
 TOT  N25   C24  C23   114.78  3.000
 TOT  C29   N25  C28   108.93  3.000
 TOT  C29   N25  C26   110.82  3.000
 TOT  C28   N25  C26   111.19  3.000
 TOT  C29   N25  C24   107.25  3.000
 TOT  C28   N25  C24   110.14  3.000
 TOT  C26   N25  C24   108.42  3.000
 TOT  H262  C26  H261  108.32  3.000
 TOT  H262  C26  C27   110.11  3.000
 TOT  H261  C26  C27   108.49  3.000
 TOT  H262  C26  N25   106.11  3.000
 TOT  H261  C26  N25   106.30  3.000
 TOT  C27   C26  N25   117.17  3.000
 TOT  H272  C27  H271  108.68  3.000
 TOT  H272  C27  C56   111.03  3.000
 TOT  H271  C27  C56   111.29  3.000
 TOT  H272  C27  C26   110.83  3.000
 TOT  H271  C27  C26   111.50  3.000
 TOT  C56   C27  C26   103.47  3.000
 TOT  H283  C28  H282  109.40  3.000
 TOT  H283  C28  H281  109.22  3.000
 TOT  H282  C28  H281  109.88  3.000
 TOT  H283  C28  N25   109.60  3.000
 TOT  H282  C28  N25   110.10  3.000
 TOT  H281  C28  N25   108.62  3.000
 TOT  H293  C29  H292  109.22  3.000
 TOT  H293  C29  H291  110.18  3.000
 TOT  H292  C29  H291  109.93  3.000
 TOT  H293  C29  N25   109.71  3.000
 TOT  H292  C29  N25   108.64  3.000
 TOT  H291  C29  N25   109.14  3.000
 TOT  H31   C31  C40   120.88  3.000
 TOT  H31   C31  C32   121.15  3.000
 TOT  C40   C31  C32   117.96  3.000
 TOT  H32   C32  C33   119.97  3.000
 TOT  H32   C32  C31   119.69  3.000
 TOT  C33   C32  C31   120.34  3.000
 TOT  H33   C33  C34   118.85  3.000
 TOT  H33   C33  C32   119.63  3.000
 TOT  C34   C33  C32   121.52  3.000
 TOT  H34   C34  C41   121.88  3.000
 TOT  H34   C34  C33   119.79  3.000
 TOT  C41   C34  C33   118.33  3.000
 TOT  C41   N35  C37   115.21  3.000
 TOT  C41   N35  C36   123.23  3.000
 TOT  C37   N35  C36   121.46  3.000
 TOT  H363  C36  H362  109.50  3.000
 TOT  H363  C36  H361  108.31  3.000
 TOT  H362  C36  H361  108.29  3.000
 TOT  H363  C36  N35   110.17  3.000
 TOT  H362  C36  N35   110.77  3.000
 TOT  H361  C36  N35   109.74  3.000
 TOT  S39   C37  C38   127.03  3.000
 TOT  S39   C37  N35   110.44  3.000
 TOT  C38   C37  N35   122.52  3.000
 TOT  C40   S39  C37    91.58  3.000
 TOT  C41   C40  S39   110.57  3.000
 TOT  C41   C40  C31   122.10  3.000
 TOT  S39   C40  C31   127.33  3.000
 TOT  C40   C41  N35   112.18  3.000
 TOT  C40   C41  C34   119.74  3.000
 TOT  N35   C41  C34   128.08  3.000
 TOT  N51   C42  C47   119.97  3.000
 TOT  N51   C42  C43   120.02  3.000
 TOT  C47   C42  C43   120.01  3.000
 TOT  H43   C43  C44   118.49  3.000
 TOT  H43   C43  C42   121.04  3.000
 TOT  C44   C43  C42   120.47  3.000
 TOT  H44   C44  C45   120.30  3.000
 TOT  H44   C44  C43   119.37  3.000
 TOT  C45   C44  C43   120.33  3.000
 TOT  H45   C45  C46   120.01  3.000
 TOT  H45   C45  C44   120.35  3.000
 TOT  C46   C45  C44   119.63  3.000
 TOT  H46   C46  C47   120.07  3.000
 TOT  H46   C46  C45   117.86  3.000
 TOT  C47   C46  C45   122.06  3.000
 TOT  C48   C47  C46   121.97  3.000
 TOT  C48   C47  C42   120.60  3.000
 TOT  C46   C47  C42   117.43  3.000
 TOT  C49   C48  C47   114.80  3.000
 TOT  C49   C48  C38   124.66  3.000
 TOT  C47   C48  C38   120.50  3.000
 TOT  H49   C49  C50   115.18  3.000
 TOT  H49   C49  C48   122.94  3.000
 TOT  C50   C49  C48   121.81  3.000
 TOT  H50   C50  N51   117.54  3.000
 TOT  H50   C50  C49   118.70  3.000
 TOT  N51   C50  C49   123.76  3.000
 TOT  C52   N51  C50   121.63  3.000
 TOT  C52   N51  C42   119.36  3.000
 TOT  C50   N51  C42   119.01  3.000
 TOT  H522  C52  H521  107.99  3.000
 TOT  H522  C52  C53   110.48  3.000
 TOT  H521  C52  C53   108.66  3.000
 TOT  H522  C52  N51   108.57  3.000
 TOT  H521  C52  N51   107.30  3.000
 TOT  C53   C52  N51   113.63  3.000
 TOT  H532  C53  H531  108.62  3.000
 TOT  H532  C53  C54   110.35  3.000
 TOT  H531  C53  C54   110.27  3.000
 TOT  H532  C53  C52   110.52  3.000
 TOT  H531  C53  C52   108.35  3.000
 TOT  C54   C53  C52   108.71  3.000
 TOT  H542  C54  H541  108.20  3.000
 TOT  H542  C54  N55   106.12  3.000
 TOT  H541  C54  N55   106.20  3.000
 TOT  H542  C54  C53   110.53  3.000
 TOT  H541  C54  C53   110.97  3.000
 TOT  N55   C54  C53   114.48  3.000
 TOT  C59   N55  C58   108.99  3.000
 TOT  C59   N55  C56   111.10  3.000
 TOT  C58   N55  C56   110.58  3.000
 TOT  C59   N55  C54   110.36  3.000
 TOT  C58   N55  C54   107.26  3.000
 TOT  C56   N55  C54   108.48  3.000
 TOT  H562  C56  H561  108.04  3.000
 TOT  H562  C56  N55   106.41  3.000
 TOT  H561  C56  N55   106.16  3.000
 TOT  H562  C56  C27   110.10  3.000
 TOT  H561  C56  C27   108.63  3.000
 TOT  N55   C56  C27   117.12  3.000
 TOT  H583  C58  H582  109.17  3.000
 TOT  H583  C58  H581  110.17  3.000
 TOT  H582  C58  H581  109.93  3.000
 TOT  H583  C58  N55   109.73  3.000
 TOT  H582  C58  N55   108.75  3.000
 TOT  H581  C58  N55   109.07  3.000
 TOT  H593  C59  H592  109.34  3.000
 TOT  H593  C59  H591  109.21  3.000
 TOT  H592  C59  H591  110.08  3.000
 TOT  H593  C59  N55   109.41  3.000
 TOT  H592  C59  N55   110.06  3.000
 TOT  H591  C59  N55   108.71  3.000
 TOT  H38   C38  C48   116.89  3.000
 TOT  H38   C38  C37   113.95  3.000
 TOT  C48   C38  C37   129.13  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
 TOT  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 TOT  CONST_02  C4    C11  C10  C1      0.00   0.0  0
 TOT  CONST_03  C11   C10  C1   C2      0.00   0.0  0
 TOT  CONST_04  C11   C4   C3   C2      0.00   0.0  0
 TOT  CONST_05  C10   C1   C2   C3      0.00   0.0  0
 TOT  CONST_06  C10   C11  C4   C3      0.00   0.0  0
 TOT  CONST_07  C15   C14  C13  C12     0.00   0.0  0
 TOT  CONST_08  C15   C16  C17  C12     0.00   0.0  0
 TOT  CONST_09  C19   C18  C17  C12     0.00   0.0  0
 TOT  CONST_10  C19   C20  N21  C12     0.00   0.0  0
 TOT  CONST_11  C16   C17  C12  C13     0.00   0.0  0
 TOT  CONST_12  C18   C17  C12  C13   180.00   0.0  0
 TOT  CONST_13  C20   N21  C12  C13   180.00   0.0  0
 TOT  CONST_14  C16   C15  C14  C13     0.00   0.0  0
 TOT  CONST_15  C17   C12  C13  C14     0.00   0.0  0
 TOT  CONST_16  N21   C12  C13  C14   180.00   0.0  0
 TOT  CONST_17  C17   C16  C15  C14     0.00   0.0  0
 TOT  CONST_18  C18   C17  C16  C15   180.00   0.0  0
 TOT  CONST_19  N21   C12  C17  C16   180.00   0.0  0
 TOT  CONST_20  C19   C18  C17  C16   180.00   0.0  0
 TOT  CONST_21  C20   N21  C12  C17     0.00   0.0  0
 TOT  CONST_22  C20   C19  C18  C17     0.00   0.0  0
 TOT  CONST_23  N21   C12  C17  C18     0.00   0.0  0
 TOT  CONST_24  N21   C20  C19  C18     0.00   0.0  0
 TOT  CONST_25  C34   C33  C32  C31     0.00   0.0  0
 TOT  CONST_26  C34   C41  C40  C31     0.00   0.0  0
 TOT  CONST_27  C41   C40  C31  C32     0.00   0.0  0
 TOT  CONST_28  C41   C34  C33  C32     0.00   0.0  0
 TOT  CONST_29  C40   C31  C32  C33     0.00   0.0  0
 TOT  CONST_30  C40   C41  C34  C33     0.00   0.0  0
 TOT  CONST_31  C45   C44  C43  C42     0.00   0.0  0
 TOT  CONST_32  C45   C46  C47  C42     0.00   0.0  0
 TOT  CONST_33  C49   C48  C47  C42     0.00   0.0  0
 TOT  CONST_34  C49   C50  N51  C42     0.00   0.0  0
 TOT  CONST_35  C46   C47  C42  C43     0.00   0.0  0
 TOT  CONST_36  C48   C47  C42  C43   180.00   0.0  0
 TOT  CONST_37  C50   N51  C42  C43   180.00   0.0  0
 TOT  CONST_38  C46   C45  C44  C43     0.00   0.0  0
 TOT  CONST_39  C47   C42  C43  C44     0.00   0.0  0
 TOT  CONST_40  N51   C42  C43  C44   180.00   0.0  0
 TOT  CONST_41  C47   C46  C45  C44     0.00   0.0  0
 TOT  CONST_42  C48   C47  C46  C45   180.00   0.0  0
 TOT  CONST_43  N51   C42  C47  C46   180.00   0.0  0
 TOT  CONST_44  C49   C48  C47  C46   180.00   0.0  0
 TOT  CONST_45  C50   N51  C42  C47     0.00   0.0  0
 TOT  CONST_46  C50   C49  C48  C47     0.00   0.0  0
 TOT  CONST_47  N51   C42  C47  C48     0.00   0.0  0
 TOT  CONST_48  N51   C50  C49  C48     0.00   0.0  0
 TOT  CONST_49  C12   C17  C18  C8    180.00   0.0  0
 TOT  CONST_50  C16   C17  C18  C8      0.00   0.0  0
 TOT  CONST_51  C20   C19  C18  C8    180.00   0.0  0
 TOT  CONST_52  C22   N21  C12  C13     0.00   0.0  0
 TOT  CONST_53  C22   N21  C12  C17   180.00   0.0  0
 TOT  CONST_54  C22   N21  C20  C19   180.00   0.0  0
 TOT  CONST_55  C42   C47  C48  C38   180.00   0.0  0
 TOT  CONST_56  C46   C47  C48  C38     0.00   0.0  0
 TOT  CONST_57  C50   C49  C48  C38   180.00   0.0  0
 TOT  CONST_58  C52   N51  C42  C43     0.00   0.0  0
 TOT  CONST_59  C52   N51  C42  C47   180.00   0.0  0
 TOT  CONST_60  C52   N51  C50  C49   180.00   0.0  0
 TOT  CONST_61  H3    C3   C2   C1    180.00   0.0  0
 TOT  CONST_62  H4    C4   C3   C2    180.00   0.0  0
 TOT  CONST_63  H1    C1   C2   C3    180.00   0.0  0
 TOT  CONST_64  H2    C2   C3   C4    180.00   0.0  0
 TOT  CONST_65  H14   C14  C13  C12   180.00   0.0  0
 TOT  CONST_66  H16   C16  C17  C12   180.00   0.0  0
 TOT  CONST_67  H20   C20  N21  C12   180.00   0.0  0
 TOT  CONST_68  H15   C15  C14  C13   180.00   0.0  0
 TOT  CONST_69  H13   C13  C14  C15   180.00   0.0  0
 TOT  CONST_70  H19   C19  C18  C17   180.00   0.0  0
 TOT  CONST_71  H33   C33  C32  C31   180.00   0.0  0
 TOT  CONST_72  H34   C34  C33  C32   180.00   0.0  0
 TOT  CONST_73  H31   C31  C32  C33   180.00   0.0  0
 TOT  CONST_74  H32   C32  C33  C34   180.00   0.0  0
 TOT  CONST_75  H44   C44  C43  C42   180.00   0.0  0
 TOT  CONST_76  H46   C46  C47  C42   180.00   0.0  0
 TOT  CONST_77  H50   C50  N51  C42   180.00   0.0  0
 TOT  CONST_78  H45   C45  C44  C43   180.00   0.0  0
 TOT  CONST_79  H43   C43  C44  C45   180.00   0.0  0
 TOT  CONST_80  H49   C49  C48  C47   180.00   0.0  0
 TOT  Var_01    C18   C8   C7   N5   -172.65   0.0  2
 TOT  Var_02    C48   C38  C37  N35  -171.11   0.0  2
 TOT  Var_03    C17   C18  C8   C7   -162.76  30.0  2
 TOT  Var_04    C47   C48  C38  C37  -175.41  30.0  2
 TOT  Var_05    C23   C22  N21  C12    80.64  30.0  2
 TOT  Var_06    C53   C52  N51  C42   169.75  30.0  2
 TOT  Var_07    H61   C6   N5   C7    -64.98  30.0  3
 TOT  Var_08    H361  C36  N35  C37   175.03  30.0  3
 TOT  Var_09    C24   C23  C22  N21   170.74  30.0  3
 TOT  Var_10    C54   C53  C52  N51  -173.15  30.0  3
 TOT  Var_11    N25   C24  C23  C22  -176.77  30.0  3
 TOT  Var_12    C26   N25  C24  C23    53.37  30.0  3
 TOT  Var_13    C27   C26  N25  C24   171.93  30.0  3
 TOT  Var_14    C56   C27  C26  N25   176.87  30.0  3
 TOT  Var_15    N55   C56  C27  C26  -171.83  30.0  3
 TOT  Var_16    C54   N55  C56  C27  -174.42  30.0  2
 TOT  Var_17    N55   C54  C53  C52   179.25  30.0  3
 TOT  Var_18    C56   N55  C54  C53   -54.98  30.0  3
 TOT  Var_19    H281  C28  N25  C24   -55.03  30.0  3
 TOT  Var_20    H291  C29  N25  C24   -65.28  30.0  3
 TOT  Var_21    H581  C58  N55  C54    64.29  30.0  3
 TOT  Var_22    H591  C59  N55  C54    53.06  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
 TOT  plan-1  C1   0.020
 TOT  plan-1  C2   0.020
 TOT  plan-1  C3   0.020
 TOT  plan-1  C4   0.020
 TOT  plan-1  N5   0.020
 TOT  plan-1  C6   0.020
 TOT  plan-1  C7   0.020
 TOT  plan-1  C8   0.020
 TOT  plan-1  S9   0.020
 TOT  plan-1  C10  0.020
 TOT  plan-1  C11  0.020
 TOT  plan-1  C18  0.020
 TOT  plan-1  H1   0.020
 TOT  plan-1  H2   0.020
 TOT  plan-1  H3   0.020
 TOT  plan-1  H4   0.020
 TOT  plan-1  H8   0.020
 TOT  plan-2  C31  0.020
 TOT  plan-2  C32  0.020
 TOT  plan-2  C33  0.020
 TOT  plan-2  C34  0.020
 TOT  plan-2  N35  0.020
 TOT  plan-2  C36  0.020
 TOT  plan-2  C37  0.020
 TOT  plan-2  S39  0.020
 TOT  plan-2  C40  0.020
 TOT  plan-2  C41  0.020
 TOT  plan-2  C48  0.020
 TOT  plan-2  H31  0.020
 TOT  plan-2  H32  0.020
 TOT  plan-2  H33  0.020
 TOT  plan-2  H34  0.020
 TOT  plan-2  H38  0.020
 TOT  plan-2  C38  0.020
 TOT  plan-3  C8   0.020
 TOT  plan-3  C12  0.020
 TOT  plan-3  C13  0.020
 TOT  plan-3  C14  0.020
 TOT  plan-3  C15  0.020
 TOT  plan-3  C16  0.020
 TOT  plan-3  C17  0.020
 TOT  plan-3  C18  0.020
 TOT  plan-3  C19  0.020
 TOT  plan-3  C20  0.020
 TOT  plan-3  N21  0.020
 TOT  plan-3  C22  0.020
 TOT  plan-3  H13  0.020
 TOT  plan-3  H14  0.020
 TOT  plan-3  H15  0.020
 TOT  plan-3  H16  0.020
 TOT  plan-3  H19  0.020
 TOT  plan-3  H20  0.020
 TOT  plan-4  C42  0.020
 TOT  plan-4  C43  0.020
 TOT  plan-4  C44  0.020
 TOT  plan-4  C45  0.020
 TOT  plan-4  C46  0.020
 TOT  plan-4  C47  0.020
 TOT  plan-4  C48  0.020
 TOT  plan-4  C49  0.020
 TOT  plan-4  C50  0.020
 TOT  plan-4  N51  0.020
 TOT  plan-4  C52  0.020
 TOT  plan-4  H43  0.020
 TOT  plan-4  H44  0.020
 TOT  plan-4  H45  0.020
 TOT  plan-4  H46  0.020
 TOT  plan-4  H49  0.020
 TOT  plan-4  H50  0.020
 TOT  plan-4  C38  0.020

