# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 22 19:57:49 2020
#   Inital geometry file: a 181 line input string
#   Ligand name: (1R)-1-benzyl-1-{(2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-1-methyl-2-(phenylcarbonyl)diazanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[N@@+](C)(Cc2ccccc2)NC(=O)c3ccccc3
#
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
 ARQ  ARQ  (1R)-1-benzyl-1-{(2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-1-methyl-2-(phenylcarbonyl)diazanium  ligand  75  37  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ARQ
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
 ARQ  C1    C  CT    0   0.189   4.5033  -2.2903   0.1829
 ARQ  C2    C  CH3   0  -0.684   3.5476  -3.4691   0.3247
 ARQ  C3    C  CH3   0  -0.667   4.9884  -1.7842   1.5351
 ARQ  C4    C  CH3   0  -0.658   5.6925  -2.6892  -0.6818
 ARQ  O4    O  O2    0  -0.497   3.8935  -1.2132  -0.5807
 ARQ  C30   C  C     0   0.772   2.7824  -0.5990  -0.1933
 ARQ  O3    O  O     0  -0.505   2.1663  -0.8146   0.8301
 ARQ  N1    N  NH1   0  -0.673   2.4068   0.3106  -1.1281
 ARQ  C5    C  CH1   0  -0.119   1.3373   1.2609  -0.9201
 ARQ  C6    C  CH2   0  -0.538   1.8193   2.6830  -1.2261
 ARQ  C7    C  CR6   0   0.157   2.9138   3.1033  -0.2857
 ARQ  C8    C  CR16  0  -0.318   4.2545   2.9802  -0.6393
 ARQ  C9    C  CR16  0  -0.235   5.2615   3.3277   0.2517
 ARQ  C10   C  CR16  0  -0.271   4.9401   3.8084   1.5134
 ARQ  C11   C  CR16  0  -0.304   2.6034   3.5882   0.9834
 ARQ  C12   C  CR16  0  -0.239   3.6055   3.9397   1.8766
 ARQ  C13   C  CH1   0   0.035   0.0966   0.8929  -1.7540
 ARQ  O1    O  OH1   0  -0.643   0.3272   1.0073  -3.1310
 ARQ  C14   C  CH2   0  -0.401  -0.3538  -0.5093  -1.3388
 ARQ  N2    N  NT    1  -0.269  -1.7950  -0.8605  -1.6306
 ARQ  C22   C  CH3   0  -0.550  -2.0910  -0.6916  -3.0930
 ARQ  C15   C  CH2   0  -0.436  -2.0292  -2.3369  -1.2659
 ARQ  C16   C  CR6   0   0.102  -1.8238  -2.6277   0.1855
 ARQ  C17   C  CR16  0  -0.296  -2.8876  -2.5235   1.0805
 ARQ  C18   C  CR16  0  -0.234  -2.6982  -2.7821   2.4298
 ARQ  C19   C  CR16  0  -0.250  -1.4447  -3.1556   2.8960
 ARQ  C20   C  CR16  0  -0.279  -0.5754  -3.0264   0.6601
 ARQ  C21   C  CR16  0  -0.239  -0.3846  -3.2839   2.0086
 ARQ  N3    N  NC1   0  -0.518  -2.5776   0.0156  -0.8424
 ARQ  C23   C  C     0   0.553  -3.9540   0.0476  -0.8741
 ARQ  O2    O  O     0  -0.419  -4.6208  -0.6200  -1.6323
 ARQ  C27   C  CR6   0  -0.032  -4.5374   0.9825   0.1204
 ARQ  C26   C  CR16  0  -0.259  -5.8097   0.6925   0.6108
 ARQ  C25   C  CR16  0  -0.239  -6.3979   1.5298   1.5439
 ARQ  C24   C  CR16  0  -0.239  -5.7286   2.6673   1.9784
 ARQ  C28   C  CR16  0  -0.275  -3.8709   2.1289   0.5514
 ARQ  C29   C  CR16  0  -0.239  -4.4696   2.9694   1.4771
 ARQ  H21A  H  HCH3  0   0.253   2.7219  -3.2537   0.9992
 ARQ  H22   H  HCH3  0   0.236   3.1431  -3.7661  -0.6445
 ARQ  H23   H  HCH3  0   0.239   4.0921  -4.3223   0.7297
 ARQ  H31   H  HCH3  0   0.235   5.5711  -2.5661   2.0237
 ARQ  H32   H  HCH3  0   0.234   5.6378  -0.9154   1.4166
 ARQ  H33   H  HCH3  0   0.246   4.1680  -1.5196   2.1984
 ARQ  H41   H  HCH3  0   0.238   5.3710  -3.0223  -1.6698
 ARQ  H42   H  HCH3  0   0.238   6.3896  -1.8590  -0.8077
 ARQ  H43   H  HCH3  0   0.232   6.2337  -3.5105  -0.2122
 ARQ  HN1   H  HNH1  0   0.400   3.0328   0.4596  -1.9051
 ARQ  H5    H  HCH1  0   0.284   1.0490   1.2187   0.1323
 ARQ  H61   H  HCH2  0   0.263   2.1619   2.7445  -2.2617
 ARQ  H62   H  HCH2  0   0.267   0.9675   3.3616  -1.1391
 ARQ  H8    H  HCR6  0   0.246   4.5181   2.6139  -1.6244
 ARQ  H9    H  HCR6  0   0.253   6.2981   3.2253  -0.0427
 ARQ  H10   H  HCR6  0   0.253   5.7237   4.0832   2.2080
 ARQ  H11   H  HCR6  0   0.246   1.5647   3.6958   1.2750
 ARQ  H12   H  HCR6  0   0.254   3.3431   4.3201   2.8555
 ARQ  H13   H  HCH1  0   0.276  -0.6820   1.6242  -1.5169
 ARQ  HO1   H  HOH1  0   0.452   1.0167   0.3854  -3.3919
 ARQ  H141  H  HCH2  0   0.324   0.2457  -1.2703  -1.8379
 ARQ  H142  H  HCH2  0   0.328  -0.2269  -0.6435  -0.2649
 ARQ  H221  H  HCH3  0   0.300  -1.3088  -1.2017  -3.6454
 ARQ  H222  H  HCH3  0   0.311  -3.0498  -1.1392  -3.3178
 ARQ  H223  H  HCH3  0   0.312  -2.0990   0.3634  -3.3407
 ARQ  H151  H  HCH2  0   0.336  -3.0426  -2.5656  -1.5851
 ARQ  H152  H  HCH2  0   0.337  -1.3412  -2.8943  -1.8997
 ARQ  H17   H  HCR6  0   0.263  -3.8777  -2.2652   0.7248
 ARQ  H18   H  HCR6  0   0.269  -3.5304  -2.6990   3.1158
 ARQ  H19   H  HCR6  0   0.269  -1.2963  -3.3556   3.9489
 ARQ  H20   H  HCR6  0   0.262   0.2537  -3.1386  -0.0277
 ARQ  H21   H  HCR6  0   0.266   0.5898  -3.5888   2.3661
 ARQ  HN3   H  HNC1  0   0.444  -2.1265   0.2601   0.0283
 ARQ  H26   H  HCR6  0   0.273  -6.3345  -0.1906   0.2711
 ARQ  H25   H  HCR6  0   0.272  -7.3799   1.2955   1.9317
 ARQ  H24   H  HCR6  0   0.273  -6.1923   3.3221   2.7044
 ARQ  H28   H  HCR6  0   0.268  -2.9012   2.3951   0.1504
 ARQ  H29   H  HCR6  0   0.273  -3.9542   3.8629   1.8021

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
 ARQ  C1   C2    single    1.524  0.020  1.524
 ARQ  C1   C3    single    1.523  0.020  1.523
 ARQ  C1   C4    single    1.523  0.020  1.523
 ARQ  C1   O4    single    1.454  0.020  1.454
 ARQ  C2   H21A  single    0.970  0.020  1.090
 ARQ  C2   H22   single    0.970  0.020  1.090
 ARQ  C2   H23   single    0.970  0.020  1.090
 ARQ  C3   H31   single    0.970  0.020  1.090
 ARQ  C3   H32   single    0.970  0.020  1.090
 ARQ  C3   H33   single    0.970  0.020  1.090
 ARQ  C4   H41   single    0.970  0.020  1.090
 ARQ  C4   H42   single    0.970  0.020  1.090
 ARQ  C4   H43   single    0.970  0.020  1.090
 ARQ  O4   C30   single    1.327  0.020  1.327
 ARQ  C30  O3    double    1.214  0.020  1.214
 ARQ  C30  N1    single    1.357  0.020  1.357
 ARQ  N1   C5    single    1.446  0.020  1.446
 ARQ  N1   HN1   single    0.860  0.020  1.020
 ARQ  C5   C6    single    1.532  0.020  1.532
 ARQ  C5   C13   single    1.540  0.020  1.540
 ARQ  C5   H5    single    0.970  0.020  1.090
 ARQ  C6   C7    single    1.503  0.020  1.503
 ARQ  C6   H61   single    0.970  0.020  1.090
 ARQ  C6   H62   single    0.970  0.020  1.090
 ARQ  C7   C8    aromatic  1.392  0.020  1.392
 ARQ  C7   C11   aromatic  1.394  0.020  1.394
 ARQ  C8   C9    aromatic  1.389  0.020  1.389
 ARQ  C8   H8    single    0.930  0.020  1.080
 ARQ  C9   C10   aromatic  1.388  0.020  1.388
 ARQ  C9   H9    single    0.930  0.020  1.080
 ARQ  C10  C12   aromatic  1.389  0.020  1.389
 ARQ  C10  H10   single    0.930  0.020  1.080
 ARQ  C11  C12   aromatic  1.388  0.020  1.388
 ARQ  C11  H11   single    0.930  0.020  1.080
 ARQ  C12  H12   single    0.930  0.020  1.080
 ARQ  C13  O1    single    1.401  0.020  1.401
 ARQ  C13  C14   single    1.530  0.020  1.530
 ARQ  C13  H13   single    0.970  0.020  1.090
 ARQ  O1   HO1   single    0.850  0.020  0.980
 ARQ  C14  N2    single    1.512  0.020  1.512
 ARQ  C14  H141  single    0.970  0.020  1.090
 ARQ  C14  H142  single    0.970  0.020  1.090
 ARQ  N2   C22   single    1.502  0.020  1.502
 ARQ  N2   C15   single    1.539  0.020  1.539
 ARQ  N2   N3    single    1.415  0.020  1.415
 ARQ  C22  H221  single    0.970  0.020  1.090
 ARQ  C22  H222  single    0.970  0.020  1.090
 ARQ  C22  H223  single    0.970  0.020  1.090
 ARQ  C15  C16   single    1.494  0.020  1.494
 ARQ  C15  H151  single    0.970  0.020  1.090
 ARQ  C15  H152  single    0.970  0.020  1.090
 ARQ  C16  C17   aromatic  1.394  0.020  1.394
 ARQ  C16  C20   aromatic  1.394  0.020  1.394
 ARQ  C17  C18   aromatic  1.387  0.020  1.387
 ARQ  C17  H17   single    0.930  0.020  1.080
 ARQ  C18  C19   aromatic  1.389  0.020  1.389
 ARQ  C18  H18   single    0.930  0.020  1.080
 ARQ  C19  C21   aromatic  1.388  0.020  1.388
 ARQ  C19  H19   single    0.930  0.020  1.080
 ARQ  C20  C21   aromatic  1.386  0.020  1.386
 ARQ  C20  H20   single    0.930  0.020  1.080
 ARQ  C21  H21   single    0.930  0.020  1.080
 ARQ  N3   C23   single    1.377  0.020  1.377
 ARQ  N3   HN3   single    0.890  0.020  1.040
 ARQ  C23  O2    double    1.210  0.020  1.210
 ARQ  C23  C27   single    1.484  0.020  1.484
 ARQ  C27  C26   aromatic  1.394  0.020  1.394
 ARQ  C27  C28   aromatic  1.394  0.020  1.394
 ARQ  C26  C25   aromatic  1.385  0.020  1.385
 ARQ  C26  H26   single    0.930  0.020  1.080
 ARQ  C25  C24   aromatic  1.389  0.020  1.389
 ARQ  C25  H25   single    0.930  0.020  1.080
 ARQ  C24  C29   aromatic  1.388  0.020  1.388
 ARQ  C24  H24   single    0.930  0.020  1.080
 ARQ  C28  C29   aromatic  1.386  0.020  1.386
 ARQ  C28  H28   single    0.930  0.020  1.080
 ARQ  C29  H29   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
 ARQ  O4    C1   C4    102.89  3.000
 ARQ  O4    C1   C3    110.71  3.000
 ARQ  C4    C1   C3    110.02  3.000
 ARQ  O4    C1   C2    111.02  3.000
 ARQ  C4    C1   C2    109.86  3.000
 ARQ  C3    C1   C2    111.97  3.000
 ARQ  H23   C2   H22   107.58  3.000
 ARQ  H23   C2   H21A  107.69  3.000
 ARQ  H22   C2   H21A  108.86  3.000
 ARQ  H23   C2   C1    109.07  3.000
 ARQ  H22   C2   C1    111.12  3.000
 ARQ  H21A  C2   C1    112.36  3.000
 ARQ  H33   C3   H32   108.75  3.000
 ARQ  H33   C3   H31   107.71  3.000
 ARQ  H32   C3   H31   107.55  3.000
 ARQ  H33   C3   C1    112.45  3.000
 ARQ  H32   C3   C1    110.96  3.000
 ARQ  H31   C3   C1    109.25  3.000
 ARQ  H43   C4   H42   107.80  3.000
 ARQ  H43   C4   H41   107.84  3.000
 ARQ  H42   C4   H41   108.42  3.000
 ARQ  H43   C4   C1    109.90  3.000
 ARQ  H42   C4   C1    111.41  3.000
 ARQ  H41   C4   C1    111.34  3.000
 ARQ  C30   O4   C1    122.71  3.000
 ARQ  N1    C30  O3    124.00  3.000
 ARQ  N1    C30  O4    109.92  3.000
 ARQ  O3    C30  O4    126.07  3.000
 ARQ  HN1   N1   C5    118.22  3.000
 ARQ  HN1   N1   C30   117.24  3.000
 ARQ  C5    N1   C30   123.10  3.000
 ARQ  H5    C5   C13   107.46  3.000
 ARQ  H5    C5   C6    108.14  3.000
 ARQ  C13   C5   C6    111.54  3.000
 ARQ  H5    C5   N1    107.97  3.000
 ARQ  C13   C5   N1    111.17  3.000
 ARQ  C6    C5   N1    110.40  3.000
 ARQ  H62   C6   H61   106.55  3.000
 ARQ  H62   C6   C7    110.13  3.000
 ARQ  H61   C6   C7    110.43  3.000
 ARQ  H62   C6   C5    108.38  3.000
 ARQ  H61   C6   C5    109.89  3.000
 ARQ  C7    C6   C5    111.32  3.000
 ARQ  C11   C7   C8    118.46  3.000
 ARQ  C11   C7   C6    120.33  3.000
 ARQ  C8    C7   C6    121.18  3.000
 ARQ  H8    C8   C9    119.44  3.000
 ARQ  H8    C8   C7    119.68  3.000
 ARQ  C9    C8   C7    120.88  3.000
 ARQ  H9    C9   C10   120.12  3.000
 ARQ  H9    C9   C8    119.75  3.000
 ARQ  C10   C9   C8    120.13  3.000
 ARQ  H10   C10  C12   120.24  3.000
 ARQ  H10   C10  C9    120.24  3.000
 ARQ  C12   C10  C9    119.52  3.000
 ARQ  H11   C11  C12   119.57  3.000
 ARQ  H11   C11  C7    119.53  3.000
 ARQ  C12   C11  C7    120.90  3.000
 ARQ  H12   C12  C11   119.74  3.000
 ARQ  H12   C12  C10   120.16  3.000
 ARQ  C11   C12  C10   120.10  3.000
 ARQ  H13   C13  C14   110.13  3.000
 ARQ  H13   C13  O1    105.99  3.000
 ARQ  C14   C13  O1    112.96  3.000
 ARQ  H13   C13  C5    107.24  3.000
 ARQ  C14   C13  C5    108.02  3.000
 ARQ  O1    C13  C5    112.35  3.000
 ARQ  HO1   O1   C13   109.32  3.000
 ARQ  H142  C14  H141  107.53  3.000
 ARQ  H142  C14  N2    105.82  3.000
 ARQ  H141  C14  N2    105.89  3.000
 ARQ  H142  C14  C13   110.24  3.000
 ARQ  H141  C14  C13   110.71  3.000
 ARQ  N2    C14  C13   116.18  3.000
 ARQ  N3    N2   C15   112.21  3.000
 ARQ  N3    N2   C22   111.34  3.000
 ARQ  C15   N2   C22   107.99  3.000
 ARQ  N3    N2   C14   106.02  3.000
 ARQ  C15   N2   C14   108.80  3.000
 ARQ  C22   N2   C14   110.47  3.000
 ARQ  H223  C22  H222  110.42  3.000
 ARQ  H223  C22  H221  110.29  3.000
 ARQ  H222  C22  H221  109.79  3.000
 ARQ  H223  C22  N2    109.48  3.000
 ARQ  H222  C22  N2    109.30  3.000
 ARQ  H221  C22  N2    107.51  3.000
 ARQ  H152  C15  H151  108.09  3.000
 ARQ  H152  C15  C16   112.26  3.000
 ARQ  H151  C15  C16   111.87  3.000
 ARQ  H152  C15  N2    104.89  3.000
 ARQ  H151  C15  N2    105.91  3.000
 ARQ  C16   C15  N2    113.33  3.000
 ARQ  C20   C16  C17   119.10  3.000
 ARQ  C20   C16  C15   120.62  3.000
 ARQ  C17   C16  C15   120.27  3.000
 ARQ  H17   C17  C18   119.26  3.000
 ARQ  H17   C17  C16   120.29  3.000
 ARQ  C18   C17  C16   120.43  3.000
 ARQ  H18   C18  C19   120.15  3.000
 ARQ  H18   C18  C17   119.84  3.000
 ARQ  C19   C18  C17   120.00  3.000
 ARQ  H19   C19  C21   120.01  3.000
 ARQ  H19   C19  C18   120.01  3.000
 ARQ  C21   C19  C18   119.97  3.000
 ARQ  H20   C20  C21   119.56  3.000
 ARQ  H20   C20  C16   119.94  3.000
 ARQ  C21   C20  C16   120.51  3.000
 ARQ  H21   C21  C20   119.86  3.000
 ARQ  H21   C21  C19   120.17  3.000
 ARQ  C20   C21  C19   119.97  3.000
 ARQ  HN3   N3   C23   117.41  3.000
 ARQ  HN3   N3   N2    112.52  3.000
 ARQ  C23   N3   N2    123.67  3.000
 ARQ  C27   C23  O2    123.40  3.000
 ARQ  C27   C23  N3    113.08  3.000
 ARQ  O2    C23  N3    123.52  3.000
 ARQ  C28   C27  C26   119.91  3.000
 ARQ  C28   C27  C23   122.48  3.000
 ARQ  C26   C27  C23   117.60  3.000
 ARQ  H26   C26  C25   119.93  3.000
 ARQ  H26   C26  C27   120.14  3.000
 ARQ  C25   C26  C27   119.93  3.000
 ARQ  H25   C25  C24   120.17  3.000
 ARQ  H25   C25  C26   119.76  3.000
 ARQ  C24   C25  C26   120.07  3.000
 ARQ  H24   C24  C29   119.95  3.000
 ARQ  H24   C24  C25   119.92  3.000
 ARQ  C29   C24  C25   120.13  3.000
 ARQ  H28   C28  C29   119.02  3.000
 ARQ  H28   C28  C27   121.05  3.000
 ARQ  C29   C28  C27   119.89  3.000
 ARQ  H29   C29  C28   119.71  3.000
 ARQ  H29   C29  C24   120.23  3.000
 ARQ  C28   C29  C24   120.06  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
 ARQ  CONST_01  C10   C9   C8   C7      0.00   0.0  0
 ARQ  CONST_02  C10   C12  C11  C7      0.00   0.0  0
 ARQ  CONST_03  C12   C11  C7   C8      0.00   0.0  0
 ARQ  CONST_04  C12   C10  C9   C8      0.00   0.0  0
 ARQ  CONST_05  C11   C7   C8   C9      0.00   0.0  0
 ARQ  CONST_06  C11   C12  C10  C9      0.00   0.0  0
 ARQ  CONST_07  C19   C18  C17  C16     0.00   0.0  0
 ARQ  CONST_08  C19   C21  C20  C16     0.00   0.0  0
 ARQ  CONST_09  C21   C20  C16  C17     0.00   0.0  0
 ARQ  CONST_10  C21   C19  C18  C17     0.00   0.0  0
 ARQ  CONST_11  C20   C16  C17  C18     0.00   0.0  0
 ARQ  CONST_12  C20   C21  C19  C18     0.00   0.0  0
 ARQ  CONST_13  C24   C25  C26  C27     0.00   0.0  0
 ARQ  CONST_14  C24   C29  C28  C27     0.00   0.0  0
 ARQ  CONST_15  C29   C28  C27  C26     0.00   0.0  0
 ARQ  CONST_16  C29   C24  C25  C26     0.00   0.0  0
 ARQ  CONST_17  C28   C27  C26  C25     0.00   0.0  0
 ARQ  CONST_18  C28   C29  C24  C25     0.00   0.0  0
 ARQ  CONST_19  C9    C8   C7   C6    180.00   0.0  0
 ARQ  CONST_20  C12   C11  C7   C6    180.00   0.0  0
 ARQ  CONST_21  C18   C17  C16  C15   180.00   0.0  0
 ARQ  CONST_22  C21   C20  C16  C15   180.00   0.0  0
 ARQ  CONST_23  C25   C26  C27  C23   180.00   0.0  0
 ARQ  CONST_24  C29   C28  C27  C23   180.00   0.0  0
 ARQ  CONST_25  H9    C9   C8   C7    180.00   0.0  0
 ARQ  CONST_26  H12   C12  C11  C7    180.00   0.0  0
 ARQ  CONST_27  H11   C11  C7   C8    180.00   0.0  0
 ARQ  CONST_28  H10   C10  C9   C8    180.00   0.0  0
 ARQ  CONST_29  H8    C8   C9   C10   180.00   0.0  0
 ARQ  CONST_30  H18   C18  C17  C16   180.00   0.0  0
 ARQ  CONST_31  H21   C21  C20  C16   180.00   0.0  0
 ARQ  CONST_32  H20   C20  C16  C17   180.00   0.0  0
 ARQ  CONST_33  H19   C19  C18  C17   180.00   0.0  0
 ARQ  CONST_34  H17   C17  C18  C19   180.00   0.0  0
 ARQ  CONST_35  H25   C25  C26  C27   180.00   0.0  0
 ARQ  CONST_36  H29   C29  C28  C27   180.00   0.0  0
 ARQ  CONST_37  H28   C28  C27  C26   180.00   0.0  0
 ARQ  CONST_38  H24   C24  C25  C26   180.00   0.0  0
 ARQ  CONST_39  H26   C26  C25  C24   180.00   0.0  0
 ARQ  CONST_40  C27   C23  N3   N2    180.00   0.0  0
 ARQ  CONST_42  O2    C23  N3   N2      0.00   0.0  0
 ARQ  Var_01    C8    C7   C6   C5     96.00  30.0  2
 ARQ  Var_02    C17   C16  C15  N2     89.78  30.0  2
 ARQ  Var_03    C26   C27  C23  N3   -151.68  30.0  2
 ARQ  Var_04    O3    C30  O4   C1      2.21  30.0  3
 ARQ  Var_05    C5    N1   C30  O4   -171.69  30.0  2
 ARQ  Var_06    H31   C3   C1   C2     63.95  30.0  3
 ARQ  Var_07    H41   C4   C1   C2     58.30  30.0  3
 ARQ  Var_08    H21A  C2   C1   C3     52.94  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
 ARQ  chir_01  C5   N1   C6   C13  negativ
 ARQ  chir_02  C13  O1   C5   C14  positiv
 ARQ  chir_03  N2   C14  C22  C15  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
 ARQ  plan-1  C6   0.020
 ARQ  plan-1  C7   0.020
 ARQ  plan-1  C8   0.020
 ARQ  plan-1  C9   0.020
 ARQ  plan-1  C10  0.020
 ARQ  plan-1  C11  0.020
 ARQ  plan-1  C12  0.020
 ARQ  plan-1  H8   0.020
 ARQ  plan-1  H9   0.020
 ARQ  plan-1  H10  0.020
 ARQ  plan-1  H11  0.020
 ARQ  plan-1  H12  0.020
 ARQ  plan-2  C15  0.020
 ARQ  plan-2  C16  0.020
 ARQ  plan-2  C17  0.020
 ARQ  plan-2  C18  0.020
 ARQ  plan-2  C19  0.020
 ARQ  plan-2  C20  0.020
 ARQ  plan-2  C21  0.020
 ARQ  plan-2  H17  0.020
 ARQ  plan-2  H18  0.020
 ARQ  plan-2  H19  0.020
 ARQ  plan-2  H20  0.020
 ARQ  plan-2  H21  0.020
 ARQ  plan-3  C23  0.020
 ARQ  plan-3  C27  0.020
 ARQ  plan-3  C26  0.020
 ARQ  plan-3  C25  0.020
 ARQ  plan-3  C24  0.020
 ARQ  plan-3  C28  0.020
 ARQ  plan-3  C29  0.020
 ARQ  plan-3  H26  0.020
 ARQ  plan-3  H25  0.020
 ARQ  plan-3  H24  0.020
 ARQ  plan-3  H28  0.020
 ARQ  plan-3  H29  0.020
 ARQ  plan-4  N2   0.020
 ARQ  plan-4  N3   0.020
 ARQ  plan-4  C23  0.020
 ARQ  plan-4  O2   0.020
 ARQ  plan-4  C27  0.020
 ARQ  plan-4  HN3  0.020
 ARQ  plan-5  O4   0.020
 ARQ  plan-5  C30  0.020
 ARQ  plan-5  O3   0.020
 ARQ  plan-5  N1   0.020

