# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 25 09:20:42 2020
#   Inital geometry file: a 311 line input string
#   Ligand name: N~2~-acetyl-N-[8-amino-4-({6-amino-2-[2-(5-amino-1-formylpentyl)hydrazino]hexanoyl}amino)-1-(4-aminobutyl)-2,3-dioxooctyl]-N~6~-(6-chloro-2-methoxyacridinium-9-yl)-D-lysinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCC[C@@H](NC(C)=O)C(=O)NC(CCCCN)C(=O)C(=O)C(CCCCN)NC(=O)C(CCCCN)NNC(CCCCN)C=O)c2c1
#
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
 A4L  A4L  N~2~-acetyl-N-[8-amino-4-({6-amino-2-[2-(5-amino-1-formylpentyl)hydrazino]hexanoyl}amino)-1-(4-aminobutyl)-2,3-dioxooctyl]-N~6~-(6-chloro-2-methoxyacridinium-9-yl)-D-lysinamide  ligand  138  65  .  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_A4L
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
 A4L  O27   O   O     0  -0.487  -0.8497   3.5591   4.2281
 A4L  C26   C   C     0   0.539  -1.6296   3.5153   3.2896
 A4L  C28   C   CH3   0  -0.779  -3.0512   3.0429   3.4412
 A4L  N25   N   NH1   0  -0.625  -1.2650   3.8966   2.0476
 A4L  C23   C   CH1   0  -0.195   0.0939   4.2634   1.7525
 A4L  C24   C   C     0   0.583   0.9950   3.0342   1.8781
 A4L  C22   C   CH2   0  -0.469   0.2124   4.8512   0.3431
 A4L  C21   C   CH2   0  -0.428  -0.7311   6.0267   0.1133
 A4L  C20   C   CH2   0  -0.467  -0.6427   6.6058  -1.2959
 A4L  C19   C   CH2   0  -0.345  -1.8484   7.4763  -1.6439
 A4L  N18   N   NH1   0  -0.672  -3.0636   6.6669  -1.5834
 A4L  C10   C   CR6   0   0.469  -4.1020   6.8492  -0.7831
 A4L  C5    C   CR66  0  -0.009  -4.5723   8.1522  -0.4157
 A4L  C4    C   CR16  0  -0.312  -4.1842   9.3298  -1.0961
 A4L  C3    C   CR16  0  -0.206  -4.6422  10.5610  -0.7230
 A4L  C2    C   CR6   0  -0.042  -5.5247  10.6575   0.3663
 A4L  CL15  CL  CL    0  -0.085  -6.0633  12.2157   0.8589
 A4L  C9    C   CR66  0   0.059  -4.7953   5.7099  -0.2284
 A4L  C14   C   CR16  0  -0.456  -4.4537   4.3882  -0.5561
 A4L  C13   C   CR6   0   0.403  -5.0780   3.3115   0.0307
 A4L  O16   O   O2    0  -0.471  -4.6726   2.0913  -0.3595
 A4L  C17   C   CH3   0  -0.459  -5.2085   0.9512   0.2891
 A4L  C12   C   CR16  0  -0.362  -6.0720   3.5405   1.0032
 A4L  C11   C   CR16  0  -0.292  -6.3978   4.8215   1.3649
 A4L  C8    C   CR66  0   0.336  -5.7674   5.9198   0.7635
 A4L  N7    N   NR16  1  -0.784  -6.0731   7.1795   1.1687
 A4L  C6    C   CR66  0   0.367  -5.5426   8.2815   0.6025
 A4L  C1    C   CR16  0  -0.271  -5.9879   9.5484   1.0175
 A4L  N1    N   NH2   0  -0.797  -6.0340   0.6092  -3.2874
 A4L  C7    C   CH2   0  -0.287  -5.2508  -0.3901  -3.9998
 A4L  C15   C   CH2   0  -0.449  -4.5351  -1.4193  -3.1310
 A4L  C18   C   CH2   0  -0.435  -3.0032  -3.4415  -3.0550
 A4L  C25   C   CH1   0  -0.168  -1.7438  -4.0560  -3.6778
 A4L  N3    N   NH1   0  -0.485  -0.1575  -2.7536  -2.5371
 A4L  C27   C   CH1   0  -0.142   0.2704  -1.3680  -2.4704
 A4L  O1    O   O     0  -0.479   0.4936  -1.6252  -0.0862
 A4L  N4    N   NH1   0  -0.633   2.0181  -0.3473  -1.1519
 A4L  C30   C   CH1   0  -0.217   2.7319   0.0518   0.0282
 A4L  O2    O   O     0  -0.347   2.8835   2.2218  -1.0070
 A4L  C32   C   C     0   0.350   3.9858   2.0576   1.0776
 A4L  O3    O   O     0  -0.346   5.1401   2.3194   0.8610
 A4L  C33   C   CH1   0  -0.229   3.2872   2.2922   2.4074
 A4L  N5    N   NH1   0  -0.641   2.2751   3.3059   2.1864
 A4L  O4    O   O     0  -0.467   0.5815   1.9076   1.6707
 A4L  C34   C   CH2   0  -0.440   4.2351   2.7028   3.5233
 A4L  C35   C   CH2   0  -0.409   3.5324   2.7927   4.8730
 A4L  C36   C   CH2   0  -0.434   4.4823   3.2267   5.9817
 A4L  C37   C   CH2   0  -0.289   3.8251   3.3196   7.3511
 A4L  N6    N   NH2   0  -0.795   3.3298   2.0237   7.7946
 A4L  C38   C   CH2   0  -0.448   3.9408  -0.8460   0.3358
 A4L  C39   C   CH2   0  -0.434   5.0056  -0.8657  -0.7516
 A4L  C40   C   CH2   0  -0.424   6.1694  -1.7831  -0.3982
 A4L  C41   C   CH2   0  -0.272   7.2318  -1.8229  -1.4850
 A4L  N8    N   NH2   0  -0.801   8.3289  -2.7048  -1.1126
 A4L  C42   C   CH2   0  -0.438  -0.9296  -0.4323  -2.6165
 A4L  C43   C   CH2   0  -0.433  -0.6025   1.0531  -2.5599
 A4L  C44   C   CH2   0  -0.443  -1.7613   1.8975  -3.0810
 A4L  C45   C   CH2   0  -0.282  -1.5883   3.3663  -2.7309
 A4L  N9    N   NH2   0  -0.825  -2.6002   4.2746  -3.2688
 A4L  C46   C   C1    0   0.159  -2.0876  -4.6596  -5.0053
 A4L  O5    O   O     0  -0.380  -1.5216  -4.4321  -6.0460
 A4L  H281  H   HCH3  0   0.276  -3.0551   1.9730   3.6527
 A4L  H282  H   HCH3  0   0.275  -3.5143   3.5464   4.2883
 A4L  H283  H   HCH3  0   0.231  -3.6676   3.2192   2.5613
 A4L  H1    H   HNH1  0   0.376  -1.8891   3.7040   1.2814
 A4L  H23   H   HCH1  0   0.283   0.4147   5.0237   2.4707
 A4L  H221  H   HCH2  0   0.238   0.0202   4.0651  -0.3938
 A4L  H222  H   HCH2  0   0.267   1.2464   5.1654   0.1845
 A4L  H211  H   HCH2  0   0.249  -0.5270   6.8123   0.8468
 A4L  H212  H   HCH2  0   0.211  -1.7566   5.7036   0.3067
 A4L  H201  H   HCH2  0   0.263   0.2528   7.2228  -1.3971
 A4L  H202  H   HCH2  0   0.248  -0.5460   5.8099  -2.0378
 A4L  H191  H   HCH2  0   0.278  -1.7302   7.9112  -2.6376
 A4L  H192  H   HCH2  0   0.273  -1.9176   8.2931  -0.9277
 A4L  H18   H   HNH1  0   0.458  -2.9609   5.7617  -2.0781
 A4L  H4    H   HCR6  0   0.310  -3.5434   9.2704  -1.9626
 A4L  H3    H   HCR6  0   0.296  -4.3449  11.4454  -1.2676
 A4L  H14   H   HCR6  0   0.272  -3.6941   4.1964  -1.2970
 A4L  H171  H   HCH3  0   0.241  -6.2832   0.8521   0.1213
 A4L  H172  H   HCH3  0   0.242  -5.0143   0.9677   1.3642
 A4L  H173  H   HCH3  0   0.266  -4.7060   0.0897  -0.1422
 A4L  H12   H   HCR6  0   0.311  -6.5838   2.7216   1.4895
 A4L  H11   H   HCR6  0   0.302  -7.1503   4.9882   2.1244
 A4L  HN7   H   HNR6  0   0.440  -6.7547   7.2928   1.9063
 A4L  H2    H   HCR6  0   0.312  -6.7039   9.6297   1.8245
 A4L  HN11  H   HNH2  0   0.332  -5.4285   1.1598  -2.6910
 A4L  HN12  H   HNH2  0   0.340  -6.6880   0.1487  -2.6654
 A4L  H71   H   HCH2  0   0.211  -4.5155   0.1357  -4.6171
 A4L  H72   H   HCH2  0   0.218  -5.9127  -0.9090  -4.6996
 A4L  H151  H   HCH2  0   0.217  -5.2738  -1.9678  -2.5359
 A4L  H152  H   HCH2  0   0.206  -3.8894  -0.8974  -2.4147
 A4L  H161  H   HCH2  0   0.229  -2.9265  -1.8352  -4.4901
 A4L  H162  H   HCH2  0   0.226  -4.3095  -2.8902  -4.6856
 A4L  H182  H   HCH2  0   0.247  -2.6989  -3.0016  -2.1035
 A4L  H25   H   HCH1  0   0.256  -1.4594  -4.9201  -3.0477
 A4L  HN3   H   HNH1  0   0.351   0.6125  -3.3717  -2.3017
 A4L  H27   H   HCH1  0   0.229   0.9931  -1.1230  -3.2665
 A4L  HN4   H   HNH1  0   0.400   2.3278   0.0072  -2.0426
 A4L  H30   H   HCH1  0   0.320   2.0440  -0.0138   0.8768
 A4L  H33   H   HCH1  0   0.297   2.7781   1.3650   2.6916
 A4L  HN5   H   HNH1  0   0.414   2.5482   4.2647   2.3448
 A4L  H341  H   HCH2  0   0.251   5.0425   1.9693   3.5810
 A4L  H342  H   HCH2  0   0.240   4.7033   3.6600   3.2744
 A4L  H351  H   HCH2  0   0.225   3.0947   1.8241   5.1263
 A4L  H352  H   HCH2  0   0.217   2.6997   3.5014   4.8178
 A4L  H361  H   HCH2  0   0.220   4.9068   4.2045   5.7348
 A4L  H362  H   HCH2  0   0.214   5.3305   2.5341   6.0346
 A4L  H371  H   HCH2  0   0.211   2.9764   4.0072   7.2936
 A4L  H372  H   HCH2  0   0.201   4.5405   3.7740   8.0507
 A4L  HN61  H   HNH2  0   0.346   2.8617   2.1302   8.6855
 A4L  HN62  H   HNH2  0   0.336   4.1174   1.4123   7.9748
 A4L  H381  H   HCH2  0   0.262   3.5569  -1.8545   0.5050
 A4L  H382  H   HCH2  0   0.236   4.3847  -0.5395   1.2892
 A4L  H391  H   HCH2  0   0.226   4.5624  -1.1963  -1.6958
 A4L  H392  H   HCH2  0   0.222   5.3882   0.1456  -0.9283
 A4L  H401  H   HCH2  0   0.215   6.6228  -1.4468   0.5409
 A4L  H402  H   HCH2  0   0.218   5.8006  -2.7976  -0.2187
 A4L  H411  H   HCH2  0   0.212   6.7846  -2.2078  -2.4057
 A4L  H412  H   HCH2  0   0.188   7.5521  -0.7943  -1.7068
 A4L  HN81  H   HNH2  0   0.337   8.8433  -2.2918  -0.3439
 A4L  HN82  H   HNH2  0   0.346   8.9886  -2.7619  -1.8778
 A4L  H421  H   HCH2  0   0.226  -1.6614  -0.6712  -1.8397
 A4L  H422  H   HCH2  0   0.253  -1.3994  -0.6633  -3.5737
 A4L  H431  H   HCH2  0   0.224   0.2875   1.2753  -3.1566
 A4L  H432  H   HCH2  0   0.224  -0.3602   1.3477  -1.5327
 A4L  H441  H   HCH2  0   0.234  -1.8470   1.7768  -4.1649
 A4L  H442  H   HCH2  0   0.212  -2.7047   1.5375  -2.6510
 A4L  H451  H   HCH2  0   0.248  -0.6080   3.7171  -3.0597
 A4L  H452  H   HCH2  0   0.187  -1.5827   3.4512  -1.6376
 A4L  HN91  H   HNH2  0   0.364  -3.4716   3.7833  -3.4328
 A4L  HN92  H   HNH2  0   0.380  -2.3141   4.6226  -4.1750
 A4L  HC46  H   H     0   0.202  -2.9289  -5.3744  -4.9568
 A4L  C31   C   C     0   0.331   3.1371   1.5043  -0.0746
 A4L  C29   C   C     0   0.531   0.9329  -1.1433  -1.1169
 A4L  N2    N   NH1   0  -0.482  -0.6821  -3.0839  -3.7948
 A4L  H181  H   HCH2  0   0.236  -3.7059  -4.2434  -2.8132
 A4L  C16   C   CH2   0  -0.441  -3.6838  -2.3952  -3.9347
 A4L  HN2   H   HNH1  0   0.353   0.0450  -3.4133  -4.4207

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
 A4L  O27  C26   double    1.221  0.020  1.221
 A4L  C26  C28   single    1.506  0.020  1.506
 A4L  C26  N25   single    1.349  0.020  1.349
 A4L  C28  H281  single    0.970  0.020  1.090
 A4L  C28  H282  single    0.970  0.020  1.090
 A4L  C28  H283  single    0.970  0.020  1.090
 A4L  N25  C23   single    1.438  0.020  1.438
 A4L  N25  H1    single    0.860  0.020  1.020
 A4L  C23  C24   single    1.529  0.020  1.529
 A4L  C23  C22   single    1.532  0.020  1.532
 A4L  C23  H23   single    0.970  0.020  1.090
 A4L  C24  N5    single    1.344  0.020  1.344
 A4L  C24  O4    double    1.218  0.020  1.218
 A4L  C22  C21   single    1.525  0.020  1.525
 A4L  C22  H221  single    0.970  0.020  1.090
 A4L  C22  H222  single    0.970  0.020  1.090
 A4L  C21  C20   single    1.526  0.020  1.526
 A4L  C21  H211  single    0.970  0.020  1.090
 A4L  C21  H212  single    0.970  0.020  1.090
 A4L  C20  C19   single    1.527  0.020  1.527
 A4L  C20  H201  single    0.970  0.020  1.090
 A4L  C20  H202  single    0.970  0.020  1.090
 A4L  C19  N18   single    1.461  0.020  1.461
 A4L  C19  H191  single    0.970  0.020  1.090
 A4L  C19  H192  single    0.970  0.020  1.090
 A4L  N18  C10   single    1.324  0.020  1.324
 A4L  N18  H18   single    0.860  0.020  1.020
 A4L  C10  C5    aromatic  1.433  0.020  1.433
 A4L  C10  C9    aromatic  1.444  0.020  1.444
 A4L  C5   C4    aromatic  1.414  0.020  1.414
 A4L  C5   C6    aromatic  1.412  0.020  1.412
 A4L  C4   C3    aromatic  1.366  0.020  1.366
 A4L  C4   H4    single    0.930  0.020  1.080
 A4L  C3   C2    aromatic  1.405  0.020  1.405
 A4L  C3   H3    single    0.930  0.020  1.080
 A4L  C2   CL15  single    1.721  0.020  1.721
 A4L  C2   C1    aromatic  1.367  0.020  1.367
 A4L  C9   C14   aromatic  1.404  0.020  1.404
 A4L  C9   C8    aromatic  1.405  0.020  1.405
 A4L  C14  C13   aromatic  1.376  0.020  1.376
 A4L  C14  H14   single    0.930  0.020  1.080
 A4L  C13  O16   single    1.344  0.020  1.344
 A4L  C13  C12   aromatic  1.409  0.020  1.409
 A4L  O16  C17   single    1.417  0.020  1.417
 A4L  C17  H171  single    0.970  0.020  1.090
 A4L  C17  H172  single    0.970  0.020  1.090
 A4L  C17  H173  single    0.970  0.020  1.090
 A4L  C12  C11   aromatic  1.370  0.020  1.370
 A4L  C12  H12   single    0.930  0.020  1.080
 A4L  C11  C8    aromatic  1.402  0.020  1.402
 A4L  C11  H11   single    0.930  0.020  1.080
 A4L  C8   N7    aromatic  1.358  0.020  1.358
 A4L  N7   C6    aromatic  1.348  0.020  1.348
 A4L  N7   HN7   single    0.860  0.020  1.020
 A4L  C6   C1    aromatic  1.406  0.020  1.406
 A4L  C1   H2    single    0.930  0.020  1.080
 A4L  N1   C7    single    1.456  0.020  1.456
 A4L  N1   HN11  single    0.890  0.020  1.040
 A4L  N1   HN12  single    0.890  0.020  1.040
 A4L  C7   C15   single    1.525  0.020  1.525
 A4L  C7   H71   single    0.970  0.020  1.090
 A4L  C7   H72   single    0.970  0.020  1.090
 A4L  C15  C16   single    1.524  0.020  1.524
 A4L  C15  H151  single    0.970  0.020  1.090
 A4L  C15  H152  single    0.970  0.020  1.090
 A4L  C16  C18   single    1.527  0.020  1.527
 A4L  C16  H161  single    0.970  0.020  1.090
 A4L  C16  H162  single    0.970  0.020  1.090
 A4L  C18  C25   single    1.533  0.020  1.533
 A4L  C18  H181  single    0.970  0.020  1.090
 A4L  C18  H182  single    0.970  0.020  1.090
 A4L  C25  N2    single    1.444  0.020  1.444
 A4L  C25  C46   single    1.498  0.020  1.498
 A4L  C25  H25   single    0.970  0.020  1.090
 A4L  N2   N3    single    1.402  0.020  1.402
 A4L  N2   HN2   single    0.890  0.020  1.040
 A4L  N3   C27   single    1.452  0.020  1.452
 A4L  N3   HN3   single    0.890  0.020  1.040
 A4L  C27  C29   single    1.524  0.020  1.524
 A4L  C27  C42   single    1.529  0.020  1.529
 A4L  C27  H27   single    0.970  0.020  1.090
 A4L  C29  O1    double    1.220  0.020  1.220
 A4L  C29  N4    single    1.346  0.020  1.346
 A4L  N4   C30   single    1.436  0.020  1.436
 A4L  N4   HN4   single    0.860  0.020  1.020
 A4L  C30  C31   single    1.511  0.020  1.511
 A4L  C30  C38   single    1.537  0.020  1.537
 A4L  C30  H30   single    0.970  0.020  1.090
 A4L  C31  O2    double    1.204  0.020  1.204
 A4L  C31  C32   single    1.534  0.020  1.534
 A4L  C32  O3    double    1.203  0.020  1.203
 A4L  C32  C33   single    1.520  0.020  1.520
 A4L  C33  N5    single    1.449  0.020  1.449
 A4L  C33  C34   single    1.521  0.020  1.521
 A4L  C33  H33   single    0.970  0.020  1.090
 A4L  N5   HN5   single    0.860  0.020  1.020
 A4L  C34  C35   single    1.524  0.020  1.524
 A4L  C34  H341  single    0.970  0.020  1.090
 A4L  C34  H342  single    0.970  0.020  1.090
 A4L  C35  C36   single    1.523  0.020  1.523
 A4L  C35  H351  single    0.970  0.020  1.090
 A4L  C35  H352  single    0.970  0.020  1.090
 A4L  C36  C37   single    1.522  0.020  1.522
 A4L  C36  H361  single    0.970  0.020  1.090
 A4L  C36  H362  single    0.970  0.020  1.090
 A4L  C37  N6    single    1.457  0.020  1.457
 A4L  C37  H371  single    0.970  0.020  1.090
 A4L  C37  H372  single    0.970  0.020  1.090
 A4L  N6   HN61  single    0.890  0.020  1.040
 A4L  N6   HN62  single    0.890  0.020  1.040
 A4L  C38  C39   single    1.522  0.020  1.522
 A4L  C38  H381  single    0.970  0.020  1.090
 A4L  C38  H382  single    0.970  0.020  1.090
 A4L  C39  C40   single    1.523  0.020  1.523
 A4L  C39  H391  single    0.970  0.020  1.090
 A4L  C39  H392  single    0.970  0.020  1.090
 A4L  C40  C41   single    1.520  0.020  1.520
 A4L  C40  H401  single    0.970  0.020  1.090
 A4L  C40  H402  single    0.970  0.020  1.090
 A4L  C41  N8    single    1.456  0.020  1.456
 A4L  C41  H411  single    0.970  0.020  1.090
 A4L  C41  H412  single    0.970  0.020  1.090
 A4L  N8   HN81  single    0.890  0.020  1.040
 A4L  N8   HN82  single    0.890  0.020  1.040
 A4L  C42  C43   single    1.522  0.020  1.522
 A4L  C42  H421  single    0.970  0.020  1.090
 A4L  C42  H422  single    0.970  0.020  1.090
 A4L  C43  C44   single    1.526  0.020  1.526
 A4L  C43  H431  single    0.970  0.020  1.090
 A4L  C43  H432  single    0.970  0.020  1.090
 A4L  C44  C45   single    1.520  0.020  1.520
 A4L  C44  H441  single    0.970  0.020  1.090
 A4L  C44  H442  single    0.970  0.020  1.090
 A4L  C45  N9    single    1.462  0.020  1.462
 A4L  C45  H451  single    0.970  0.020  1.090
 A4L  C45  H452  single    0.970  0.020  1.090
 A4L  N9   HN91  single    0.890  0.020  1.040
 A4L  N9   HN92  single    0.890  0.020  1.040
 A4L  C46  O5    double    1.206  0.020  1.206
 A4L  C46  HC46  single    0.930  0.020  1.080

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
 A4L  N25   C26  C28   115.88  3.000
 A4L  N25   C26  O27   121.65  3.000
 A4L  C28   C26  O27   122.47  3.000
 A4L  H283  C28  H282  108.25  3.000
 A4L  H283  C28  H281  108.28  3.000
 A4L  H282  C28  H281  107.53  3.000
 A4L  H283  C28  C26   113.73  3.000
 A4L  H282  C28  C26   109.56  3.000
 A4L  H281  C28  C26   109.31  3.000
 A4L  H1    N25  C23   118.58  3.000
 A4L  H1    N25  C26   118.61  3.000
 A4L  C23   N25  C26   121.08  3.000
 A4L  H23   C23  C22   108.35  3.000
 A4L  H23   C23  C24   109.39  3.000
 A4L  C22   C23  C24   109.78  3.000
 A4L  H23   C23  N25   108.64  3.000
 A4L  C22   C23  N25   111.09  3.000
 A4L  C24   C23  N25   109.57  3.000
 A4L  O4    C24  N5    123.32  3.000
 A4L  O4    C24  C23   121.97  3.000
 A4L  N5    C24  C23   114.67  3.000
 A4L  H222  C22  H221  105.96  3.000
 A4L  H222  C22  C21   110.01  3.000
 A4L  H221  C22  C21   110.10  3.000
 A4L  H222  C22  C23   108.50  3.000
 A4L  H221  C22  C23   109.29  3.000
 A4L  C21   C22  C23   112.75  3.000
 A4L  H212  C21  H211  105.59  3.000
 A4L  H212  C21  C20   109.27  3.000
 A4L  H211  C21  C20   109.62  3.000
 A4L  H212  C21  C22   109.04  3.000
 A4L  H211  C21  C22   109.71  3.000
 A4L  C20   C21  C22   113.32  3.000
 A4L  H202  C20  H201  106.03  3.000
 A4L  H202  C20  C19   109.29  3.000
 A4L  H201  C20  C19   107.71  3.000
 A4L  H202  C20  C21   110.84  3.000
 A4L  H201  C20  C21   110.33  3.000
 A4L  C19   C20  C21   112.39  3.000
 A4L  H192  C19  H191  107.87  3.000
 A4L  H192  C19  N18   109.61  3.000
 A4L  H191  C19  N18   110.40  3.000
 A4L  H192  C19  C20   109.15  3.000
 A4L  H191  C19  C20   110.43  3.000
 A4L  N18   C19  C20   109.35  3.000
 A4L  H18   N18  C10   119.11  3.000
 A4L  H18   N18  C19   112.43  3.000
 A4L  C10   N18  C19   126.95  3.000
 A4L  C9    C10  C5    117.46  3.000
 A4L  C9    C10  N18   120.00  3.000
 A4L  C5    C10  N18   122.53  3.000
 A4L  C6    C5   C4    117.33  3.000
 A4L  C6    C5   C10   119.57  3.000
 A4L  C4    C5   C10   122.93  3.000
 A4L  H4    C4   C3    117.91  3.000
 A4L  H4    C4   C5    120.22  3.000
 A4L  C3    C4   C5    121.81  3.000
 A4L  H3    C3   C2    120.48  3.000
 A4L  H3    C3   C4    120.54  3.000
 A4L  C2    C3   C4    118.97  3.000
 A4L  C1    C2   CL15  119.49  3.000
 A4L  C1    C2   C3    121.76  3.000
 A4L  CL15  C2   C3    118.73  3.000
 A4L  C8    C9   C14   118.29  3.000
 A4L  C8    C9   C10   119.05  3.000
 A4L  C14   C9   C10   122.43  3.000
 A4L  H14   C14  C13   118.25  3.000
 A4L  H14   C14  C9    119.95  3.000
 A4L  C13   C14  C9    121.79  3.000
 A4L  C12   C13  O16   124.11  3.000
 A4L  C12   C13  C14   119.15  3.000
 A4L  O16   C13  C14   116.74  3.000
 A4L  C17   O16  C13   118.92  3.000
 A4L  H173  C17  H172  108.68  3.000
 A4L  H173  C17  H171  108.79  3.000
 A4L  H172  C17  H171  109.12  3.000
 A4L  H173  C17  O16   106.34  3.000
 A4L  H172  C17  O16   111.78  3.000
 A4L  H171  C17  O16   112.01  3.000
 A4L  H12   C12  C11   118.47  3.000
 A4L  H12   C12  C13   121.41  3.000
 A4L  C11   C12  C13   120.11  3.000
 A4L  H11   C11  C8    119.54  3.000
 A4L  H11   C11  C12   119.65  3.000
 A4L  C8    C11  C12   120.81  3.000
 A4L  N7    C8   C11   119.83  3.000
 A4L  N7    C8   C9    120.34  3.000
 A4L  C11   C8   C9    119.81  3.000
 A4L  HN7   N7   C6    118.71  3.000
 A4L  HN7   N7   C8    118.27  3.000
 A4L  C6    N7   C8    122.99  3.000
 A4L  C1    C6   N7    119.23  3.000
 A4L  C1    C6   C5    120.86  3.000
 A4L  N7    C6   C5    119.89  3.000
 A4L  H2    C1   C6    119.84  3.000
 A4L  H2    C1   C2    121.24  3.000
 A4L  C6    C1   C2    118.90  3.000
 A4L  HN12  N1   HN11  105.75  3.000
 A4L  HN12  N1   C7    109.61  3.000
 A4L  HN11  N1   C7    109.86  3.000
 A4L  H72   C7   H71   105.87  3.000
 A4L  H72   C7   C15   109.16  3.000
 A4L  H71   C7   C15   109.28  3.000
 A4L  H72   C7   N1    108.24  3.000
 A4L  H71   C7   N1    107.91  3.000
 A4L  C15   C7   N1    115.90  3.000
 A4L  H152  C15  H151  106.29  3.000
 A4L  H152  C15  C16   108.68  3.000
 A4L  H151  C15  C16   110.02  3.000
 A4L  H152  C15  C7    109.11  3.000
 A4L  H151  C15  C7    109.32  3.000
 A4L  C16   C15  C7    113.19  3.000
 A4L  H182  C18  H181  106.38  3.000
 A4L  H182  C18  C25   106.65  3.000
 A4L  H181  C18  C25   108.89  3.000
 A4L  H182  C18  C16   110.51  3.000
 A4L  H181  C18  C16   110.09  3.000
 A4L  C25   C18  C16   113.99  3.000
 A4L  H25   C25  C46   104.41  3.000
 A4L  H25   C25  N2    112.50  3.000
 A4L  C46   C25  N2    111.60  3.000
 A4L  H25   C25  C18   107.02  3.000
 A4L  C46   C25  C18   109.44  3.000
 A4L  N2    C25  C18   111.53  3.000
 A4L  HN3   N3   C27   110.30  3.000
 A4L  HN3   N3   N2    110.39  3.000
 A4L  C27   N3   N2    112.11  3.000
 A4L  H27   C27  C42   108.03  3.000
 A4L  H27   C27  C29   108.88  3.000
 A4L  C42   C27  C29   109.63  3.000
 A4L  H27   C27  N3    111.84  3.000
 A4L  C42   C27  N3    110.39  3.000
 A4L  C29   C27  N3    108.04  3.000
 A4L  HN4   N4   C30   118.42  3.000
 A4L  HN4   N4   C29   118.61  3.000
 A4L  C30   N4   C29   122.94  3.000
 A4L  H30   C30  C38   107.71  3.000
 A4L  H30   C30  C31   106.19  3.000
 A4L  C38   C30  C31   111.36  3.000
 A4L  H30   C30  N4    107.95  3.000
 A4L  C38   C30  N4    113.16  3.000
 A4L  C31   C30  N4    110.15  3.000
 A4L  C33   C32  O3    124.38  3.000
 A4L  C33   C32  C31   117.27  3.000
 A4L  O3    C32  C31   118.29  3.000
 A4L  H33   C33  C34   109.15  3.000
 A4L  H33   C33  N5    107.89  3.000
 A4L  C34   C33  N5    111.00  3.000
 A4L  H33   C33  C32   108.05  3.000
 A4L  C34   C33  C32   113.39  3.000
 A4L  N5    C33  C32   107.18  3.000
 A4L  HN5   N5   C33   116.84  3.000
 A4L  HN5   N5   C24   119.05  3.000
 A4L  C33   N5   C24   123.95  3.000
 A4L  H342  C34  H341  106.45  3.000
 A4L  H342  C34  C35   110.31  3.000
 A4L  H341  C34  C35   109.49  3.000
 A4L  H342  C34  C33   109.64  3.000
 A4L  H341  C34  C33   108.55  3.000
 A4L  C35   C34  C33   112.23  3.000
 A4L  H352  C35  H351  106.31  3.000
 A4L  H352  C35  C36   109.07  3.000
 A4L  H351  C35  C36   109.49  3.000
 A4L  H352  C35  C34   110.13  3.000
 A4L  H351  C35  C34   109.73  3.000
 A4L  C36   C35  C34   111.95  3.000
 A4L  H362  C36  H361  105.98  3.000
 A4L  H362  C36  C37   109.22  3.000
 A4L  H361  C36  C37   108.42  3.000
 A4L  H362  C36  C35   109.73  3.000
 A4L  H361  C36  C35   109.41  3.000
 A4L  C37   C36  C35   113.77  3.000
 A4L  H372  C37  H371  106.17  3.000
 A4L  H372  C37  N6    113.29  3.000
 A4L  H371  C37  N6    108.15  3.000
 A4L  H372  C37  C36   108.48  3.000
 A4L  H371  C37  C36   109.04  3.000
 A4L  N6    C37  C36   111.51  3.000
 A4L  HN62  N6   HN61  105.46  3.000
 A4L  HN62  N6   C37   109.07  3.000
 A4L  HN61  N6   C37   109.37  3.000
 A4L  H382  C38  H381  105.43  3.000
 A4L  H382  C38  C39   109.99  3.000
 A4L  H381  C38  C39   110.16  3.000
 A4L  H382  C38  C30   109.24  3.000
 A4L  H381  C38  C30   107.09  3.000
 A4L  C39   C38  C30   114.51  3.000
 A4L  H392  C39  H391  106.33  3.000
 A4L  H392  C39  C40   109.05  3.000
 A4L  H391  C39  C40   109.13  3.000
 A4L  H392  C39  C38   110.34  3.000
 A4L  H391  C39  C38   109.70  3.000
 A4L  C40   C39  C38   112.11  3.000
 A4L  H402  C40  H401  106.46  3.000
 A4L  H402  C40  C41   109.18  3.000
 A4L  H401  C40  C41   109.36  3.000
 A4L  H402  C40  C39   109.81  3.000
 A4L  H401  C40  C39   109.27  3.000
 A4L  C41   C40  C39   112.57  3.000
 A4L  H412  C41  H411  106.17  3.000
 A4L  H412  C41  N8    113.49  3.000
 A4L  H411  C41  N8    108.08  3.000
 A4L  H412  C41  C40   108.85  3.000
 A4L  H411  C41  C40   108.98  3.000
 A4L  N8    C41  C40   111.07  3.000
 A4L  HN82  N8   HN81  105.41  3.000
 A4L  HN82  N8   C41   109.39  3.000
 A4L  HN81  N8   C41   109.26  3.000
 A4L  H422  C42  H421  106.79  3.000
 A4L  H422  C42  C43   109.38  3.000
 A4L  H421  C42  C43   109.30  3.000
 A4L  H422  C42  C27   106.99  3.000
 A4L  H421  C42  C27   108.89  3.000
 A4L  C43   C42  C27   115.16  3.000
 A4L  H432  C43  H431  106.07  3.000
 A4L  H432  C43  C44   109.84  3.000
 A4L  H431  C43  C44   108.61  3.000
 A4L  H432  C43  C42   110.17  3.000
 A4L  H431  C43  C42   110.65  3.000
 A4L  C44   C43  C42   111.36  3.000
 A4L  H442  C44  H441  106.54  3.000
 A4L  H442  C44  C45   108.94  3.000
 A4L  H441  C44  C45   110.11  3.000
 A4L  H442  C44  C43   109.73  3.000
 A4L  H441  C44  C43   109.68  3.000
 A4L  C45   C44  C43   111.70  3.000
 A4L  H452  C45  H451  105.71  3.000
 A4L  H452  C45  N9    108.80  3.000
 A4L  H451  C45  N9    108.12  3.000
 A4L  H452  C45  C44   107.76  3.000
 A4L  H451  C45  C44   110.08  3.000
 A4L  N9    C45  C44   115.90  3.000
 A4L  HN92  N9   HN91  105.36  3.000
 A4L  HN92  N9   C45   110.33  3.000
 A4L  HN91  N9   C45   110.69  3.000
 A4L  HC46  C46  O5    121.13  3.000
 A4L  HC46  C46  C25   113.36  3.000
 A4L  O5    C46  C25   125.50  3.000
 A4L  C32   C31  O2    118.90  3.000
 A4L  C32   C31  C30   116.34  3.000
 A4L  O2    C31  C30   124.69  3.000
 A4L  N4    C29  O1    123.08  3.000
 A4L  N4    C29  C27   114.50  3.000
 A4L  O1    C29  C27   122.40  3.000
 A4L  HN2   N2   N3    111.21  3.000
 A4L  HN2   N2   C25   111.00  3.000
 A4L  N3    N2   C25   111.16  3.000
 A4L  H162  C16  H161  106.19  3.000
 A4L  H162  C16  C18   109.86  3.000
 A4L  H161  C16  C18   109.56  3.000
 A4L  H162  C16  C15   109.37  3.000
 A4L  H161  C16  C15   109.07  3.000
 A4L  C18   C16  C15   112.57  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
 A4L  CONST_01  C3    C4   C5   C10    180.00   0.0  0
 A4L  CONST_02  N7    C6   C5   C10      0.00   0.0  0
 A4L  CONST_03  C1    C6   C5   C10    180.00   0.0  0
 A4L  CONST_04  C13   C14  C9   C10    180.00   0.0  0
 A4L  CONST_05  C11   C8   C9   C10    180.00   0.0  0
 A4L  CONST_06  N7    C8   C9   C10      0.00   0.0  0
 A4L  CONST_07  C14   C9   C10  C5     180.00   0.0  0
 A4L  CONST_08  C8    C9   C10  C5       0.00   0.0  0
 A4L  CONST_09  C2    C3   C4   C5       0.00   0.0  0
 A4L  CONST_10  C8    N7   C6   C5       0.00   0.0  0
 A4L  CONST_11  C2    C1   C6   C5       0.00   0.0  0
 A4L  CONST_12  C9    C10  C5   C4     180.00   0.0  0
 A4L  CONST_13  N7    C6   C5   C4     180.00   0.0  0
 A4L  CONST_14  C1    C6   C5   C4       0.00   0.0  0
 A4L  CONST_15  C1    C2   C3   C4       0.00   0.0  0
 A4L  CONST_16  C6    C5   C4   C3       0.00   0.0  0
 A4L  CONST_17  C6    C1   C2   C3       0.00   0.0  0
 A4L  CONST_18  N7    C6   C1   C2     180.00   0.0  0
 A4L  CONST_19  C6    C5   C10  C9       0.00   0.0  0
 A4L  CONST_20  C12   C13  C14  C9       0.00   0.0  0
 A4L  CONST_21  C12   C11  C8   C9       0.00   0.0  0
 A4L  CONST_22  C6    N7   C8   C9       0.00   0.0  0
 A4L  CONST_23  C11   C8   C9   C14      0.00   0.0  0
 A4L  CONST_24  N7    C8   C9   C14    180.00   0.0  0
 A4L  CONST_25  C11   C12  C13  C14      0.00   0.0  0
 A4L  CONST_26  C8    C9   C14  C13      0.00   0.0  0
 A4L  CONST_27  C8    C11  C12  C13      0.00   0.0  0
 A4L  CONST_28  N7    C8   C11  C12    180.00   0.0  0
 A4L  CONST_29  C6    N7   C8   C11    180.00   0.0  0
 A4L  CONST_30  C1    C6   N7   C8     180.00   0.0  0
 A4L  CONST_31  C4    C5   C10  N18      0.00   0.0  0
 A4L  CONST_32  C6    C5   C10  N18    180.00   0.0  0
 A4L  CONST_33  C14   C9   C10  N18      0.00   0.0  0
 A4L  CONST_34  C8    C9   C10  N18    180.00   0.0  0
 A4L  CONST_35  CL15  C2   C3   C4     180.00   0.0  0
 A4L  CONST_36  C6    C1   C2   CL15   180.00   0.0  0
 A4L  CONST_37  O16   C13  C14  C9     180.00   0.0  0
 A4L  CONST_38  C11   C12  C13  O16    180.00   0.0  0
 A4L  CONST_39  H4    C4   C5   C10      0.00   0.0  0
 A4L  CONST_40  H14   C14  C9   C10      0.00   0.0  0
 A4L  CONST_41  H3    C3   C4   C5     180.00   0.0  0
 A4L  CONST_42  HN7   N7   C6   C5     180.00   0.0  0
 A4L  CONST_43  H2    C1   C6   C5     180.00   0.0  0
 A4L  CONST_44  H11   C11  C8   C9     180.00   0.0  0
 A4L  CONST_45  H12   C12  C13  C14    180.00   0.0  0
 A4L  CONST_49  C23   N25  C26  O27      0.00   0.0  0
 A4L  CONST_50  C23   N25  C26  C28    180.00   0.0  0
 A4L  CONST_51  C33   N5   C24  C23    180.00   0.0  0
 A4L  CONST_52  C30   N4   C29  C27    180.00   0.0  0
 A4L  CONST_53  C30   N4   C29  O1       0.00   0.0  0
 A4L  CONST_54  O4    C24  N5   C33      0.00   0.0  0
 A4L  CONST_55  H1    N25  C26  O27    180.00   0.0  0
 A4L  CONST_56  HN5   N5   C24  C23      0.00   0.0  0
 A4L  CONST_57  HN4   N4   C29  C27      0.00   0.0  0
 A4L  Var_01    C12   C13  O16  C17     -3.87  30.0  1
 A4L  Var_02    C10   N18  C19  C20    118.60  30.0  3
 A4L  Var_03    H171  C17  O16  C13     64.37  30.0  3
 A4L  Var_04    C20   C21  C22  C23   -178.91  30.0  3
 A4L  Var_05    C19   C20  C21  C22    162.88  30.0  3
 A4L  Var_06    N18   C19  C20  C21    -61.01  30.0  3
 A4L  Var_07    C16   C15  C7   N1    -177.36  30.0  3
 A4L  Var_08    C18   C16  C15  C7    -178.49  30.0  3
 A4L  Var_09    C25   C18  C16  C15   -156.45  30.0  3
 A4L  Var_10    C27   N3   N2   C25   -146.38  30.0  2
 A4L  Var_11    C44   C43  C42  C27    164.64  30.0  3
 A4L  Var_12    O3    C32  C31  C30    109.86  30.0  2
 A4L  Var_13    C40   C39  C38  C30   -179.36  30.0  3
 A4L  Var_14    C36   C35  C34  C33   -179.06  30.0  3
 A4L  Var_15    C37   C36  C35  C34   -179.55  30.0  3
 A4L  Var_16    N6    C37  C36  C35     62.61  30.0  3
 A4L  Var_17    C41   C40  C39  C38    179.34  30.0  3
 A4L  Var_18    N8    C41  C40  C39    179.84  30.0  3
 A4L  Var_19    C45   C44  C43  C42    166.53  30.0  3
 A4L  Var_20    N9    C45  C44  C43    175.81  30.0  3
 A4L  Var_21    H281  C28  C26  O27    -68.71  30.0  3
 A4L  Var_22    HN11  N1   C7   C15     61.97  30.0  3
 A4L  Var_23    HN61  N6   C37  C36   -177.34  30.0  3
 A4L  Var_24    HN81  N8   C41  C40    -68.93  30.0  3
 A4L  Var_25    HN91  N9   C45  C44     25.78  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 A4L  chir_01  C23  N25  C24  C22  negativ
 A4L  chir_02  C25  C18  N2   C46  positiv
 A4L  chir_03  C27  N3   C42  C29  negativ
 A4L  chir_04  C30  N4   C38  C31  negativ
 A4L  chir_05  C33  N5   C32  C34  negativ

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
 A4L  plan-1  N18   0.020
 A4L  plan-1  C10   0.020
 A4L  plan-1  C5    0.020
 A4L  plan-1  C4    0.020
 A4L  plan-1  C3    0.020
 A4L  plan-1  C2    0.020
 A4L  plan-1  CL15  0.020
 A4L  plan-1  C9    0.020
 A4L  plan-1  C14   0.020
 A4L  plan-1  C13   0.020
 A4L  plan-1  O16   0.020
 A4L  plan-1  C12   0.020
 A4L  plan-1  C11   0.020
 A4L  plan-1  C8    0.020
 A4L  plan-1  N7    0.020
 A4L  plan-1  C6    0.020
 A4L  plan-1  C1    0.020
 A4L  plan-1  H4    0.020
 A4L  plan-1  H3    0.020
 A4L  plan-1  H14   0.020
 A4L  plan-1  H12   0.020
 A4L  plan-1  H11   0.020
 A4L  plan-1  HN7   0.020
 A4L  plan-1  H2    0.020
 A4L  plan-2  C25   0.020
 A4L  plan-2  C46   0.020
 A4L  plan-2  O5    0.020
 A4L  plan-2  HC46  0.020
 A4L  plan-3  O27   0.020
 A4L  plan-3  C26   0.020
 A4L  plan-3  C28   0.020
 A4L  plan-3  N25   0.020
 A4L  plan-3  C23   0.020
 A4L  plan-3  H1    0.020
 A4L  plan-4  C23   0.020
 A4L  plan-4  C24   0.020
 A4L  plan-4  C33   0.020
 A4L  plan-4  N5    0.020
 A4L  plan-4  O4    0.020
 A4L  plan-4  HN5   0.020
 A4L  plan-5  C27   0.020
 A4L  plan-5  O1    0.020
 A4L  plan-5  N4    0.020
 A4L  plan-5  C30   0.020
 A4L  plan-5  HN4   0.020
 A4L  plan-5  C29   0.020
 A4L  plan-6  C19   0.020
 A4L  plan-6  N18   0.020
 A4L  plan-6  C10   0.020
 A4L  plan-6  H18   0.020
 A4L  plan-7  C32   0.020
 A4L  plan-7  O3    0.020
 A4L  plan-7  C33   0.020
 A4L  plan-7  C31   0.020
 A4L  plan-8  C30   0.020
 A4L  plan-8  O2    0.020
 A4L  plan-8  C32   0.020
 A4L  plan-8  C31   0.020

