# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug 10 06:25:43 2022
#   Inital geometry file: a 237 line input string
#   Ligand name: (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl (2S)-2-{methyl[3-(methylamino)propanoyl]amino}propanoate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(C/C(=C/C=C/[C@@H](OC)[C@@]3(O)C[C@H](OC(=O)N3)[C@@H](C)[C@@H]4O[C@@]14C)C)cc(OC)c2Cl
#
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
 XQ4  XQ4  "(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl (2S)-2-{methyl[3-(methylamino)propanoyl]amino}propanoate (non-preferred name)"  ligand  102  51  .  2022-09-15  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_XQ4
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
 XQ4  N1   N   NT    0  -0.538  24.5703  -24.8739  -44.3797
 XQ4  C2   C   CH1   0   0.018  30.7336  -20.4428  -48.2801
 XQ4  N3   N   NH1   0  -0.584  22.4803  -24.4773  -49.8886
 XQ4  C4   C   C1    0  -0.235  29.6776  -22.6986  -48.2814
 XQ4  C5   C   C1    0  -0.326  28.5713  -23.6184  -48.4698
 XQ4  C6   C   C     0   0.133  28.5470  -24.9213  -48.1469
 XQ4  N6   N   NH1   0  -0.706  31.6248  -18.6834  -46.8577
 XQ4  C8   C   CH2   0  -0.616  27.3003  -25.7315  -48.4083
 XQ4  C41  C   CT    0   0.241  28.6306  -22.3065  -43.5405
 XQ4  C42  C   CH3   0  -0.744  29.4232  -23.2928  -44.3588
 XQ4  C49  C   C     0   0.667  32.3513  -18.4928  -45.7331
 XQ4  C48  C   CT    0   0.414  30.4876  -19.5571  -47.0402
 XQ4  C47  C   CH2   0  -0.527  30.3669  -20.4368  -45.8046
 XQ4  O12  O   OH1   0  -0.651  29.3247  -18.8196  -47.2969
 XQ4  O1   O   O2    0  -0.496  30.9597  -19.5797  -49.3670
 XQ4  C1   C   CH3   0  -0.400  31.5418  -20.2165  -50.4800
 XQ4  C3   C   C1    0  -0.263  29.5980  -21.3876  -48.5334
 XQ4  C7   C   CH3   0  -0.728  29.6775  -25.6695  -47.5134
 XQ4  C9   C   CR6   0   0.145  26.6771  -26.2163  -47.1245
 XQ4  C10  C   CR16  0  -0.317  25.8777  -25.3631  -46.3721
 XQ4  C53  C   CR16  0  -0.387  26.9348  -27.4920  -46.6405
 XQ4  C51  C   CR6   0   0.435  26.4396  -27.9084  -45.4118
 XQ4  O15  O   O2    0  -0.480  26.7419  -29.1352  -44.9276
 XQ4  C52  C   CH3   0  -0.412  25.8527  -30.1668  -45.3436
 XQ4  C50  C   CR6   0  -0.194  25.6584  -27.0328  -44.6626
 XQ4  CL1  CL  CL    0  -0.076  25.0903  -27.5194  -43.1124
 XQ4  C11  C   CR6   0   0.326  25.3760  -25.7549  -45.1405
 XQ4  C12  C   CH3   0  -0.555  23.1321  -25.0265  -44.5347
 XQ4  C13  C   C     0   0.564  25.0838  -23.8514  -43.6482
 XQ4  O2   O   O     0  -0.478  24.3727  -23.0262  -43.0994
 XQ4  C14  C   CH2   0  -0.628  26.5900  -23.7954  -43.4963
 XQ4  O14  O   O2    0  -0.465  31.9061  -19.0459  -44.6022
 XQ4  C46  C   CH1   0   0.063  30.6109  -19.6509  -44.5367
 XQ4  C44  C   CH1   0  -0.357  30.5892  -20.5251  -43.2813
 XQ4  C45  C   CH3   0  -0.655  31.0325  -19.7592  -42.0344
 XQ4  C43  C   CH1   0   0.021  29.1856  -21.0356  -43.0507
 XQ4  O11  O   O2    0  -0.486  29.0389  -22.1548  -42.1899
 XQ4  C15  C   CH1   0  -0.014  27.1144  -22.3820  -43.6794
 XQ4  O3   O   O2    0  -0.467  26.7254  -21.9630  -45.0008
 XQ4  C16  C   C     0   0.614  26.4084  -20.6871  -45.2104
 XQ4  O4   O   O     0  -0.417  26.4785  -19.8237  -44.3770
 XQ4  C17  C   CH1   0  -0.259  25.9629  -20.4430  -46.6476
 XQ4  C18  C   CH3   0  -0.648  25.7077  -18.9699  -46.9214
 XQ4  N2   N   NT    0  -0.456  24.8073  -21.2682  -46.9571
 XQ4  C19  C   CH3   0  -0.566  23.6507  -21.1857  -46.0783
 XQ4  C20  C   C     0   0.592  24.7433  -21.8967  -48.1575
 XQ4  O5   O   O     0  -0.492  25.6401  -21.8137  -48.9867
 XQ4  C21  C   CH2   0  -0.625  23.5008  -22.7175  -48.4173
 XQ4  C22  C   CH2   0  -0.287  23.6277  -23.6288  -49.6398
 XQ4  C23  C   CH3   0  -0.527  22.2406  -25.4861  -48.8764
 XQ4  H1   H   HCH1  0   0.243  31.6405  -21.0299  -48.0657
 XQ4  H2   H   HNH1  0   0.342  21.6516  -23.9087  -50.0098
 XQ4  H4   H   H     0   0.251  30.6161  -23.0902  -47.8994
 XQ4  H5   H   H     0   0.255  27.6755  -23.1871  -48.9046
 XQ4  H6   H   HNH1  0   0.402  31.9899  -18.2308  -47.6840
 XQ4  H7   H   HCH2  0   0.284  26.5778  -25.1290  -48.9620
 XQ4  H8   H   HCH2  0   0.267  27.5540  -26.5918  -49.0350
 XQ4  H9   H   HCH3  0   0.260  30.4882  -23.0743  -44.3472
 XQ4  H10  H   HCH3  0   0.262  29.2982  -24.3041  -43.9694
 XQ4  H11  H   HCH3  0   0.250  29.0965  -23.2948  -45.3993
 XQ4  H12  H   HCH2  0   0.286  29.3763  -20.8848  -45.7977
 XQ4  H13  H   HCH2  0   0.263  31.0888  -21.2565  -45.8545
 XQ4  H14  H   HOH1  0   0.456  29.1480  -18.2208  -46.5620
 XQ4  H15  H   HCH3  0   0.237  31.7524  -19.4499  -51.2241
 XQ4  H16  H   HCH3  0   0.208  32.4814  -20.7159  -50.2177
 XQ4  H17  H   HCH3  0   0.212  30.8766  -20.9615  -50.9281
 XQ4  H18  H   H     0   0.251  28.6746  -20.9630  -48.9178
 XQ4  H19  H   HCH3  0   0.249  29.4135  -25.9862  -46.5012
 XQ4  H20  H   HCH3  0   0.245  29.8977  -26.5811  -48.0740
 XQ4  H21  H   HCH3  0   0.251  30.5943  -25.0895  -47.4435
 XQ4  H22  H   HCR6  0   0.274  25.6624  -24.3630  -46.7294
 XQ4  H23  H   HCR6  0   0.273  27.5539  -28.1751  -47.2110
 XQ4  H24  H   HCH3  0   0.245  26.1993  -31.0898  -44.8844
 XQ4  H25  H   HCH3  0   0.225  24.8283  -29.9719  -45.0172
 XQ4  H26  H   HCH3  0   0.228  25.8611  -30.2854  -46.4299
 XQ4  H27  H   HCH3  0   0.261  22.6134  -24.5448  -43.7116
 XQ4  H28  H   HCH3  0   0.257  22.7912  -24.5853  -45.4731
 XQ4  H29  H   HCH3  0   0.256  22.8712  -26.0833  -44.5367
 XQ4  H30  H   HCH2  0   0.291  27.1029  -24.4861  -44.1603
 XQ4  H31  H   HCH2  0   0.306  26.8247  -24.1162  -42.4765
 XQ4  H32  H   HCH1  0   0.245  29.8644  -18.8526  -44.4213
 XQ4  H33  H   HCH1  0   0.260  31.2741  -21.3645  -43.4381
 XQ4  H34  H   HCH3  0   0.241  30.9653  -20.3992  -41.1546
 XQ4  H35  H   HCH3  0   0.246  32.0634  -19.4199  -42.1113
 XQ4  H36  H   HCH3  0   0.225  30.3989  -18.8867  -41.8629
 XQ4  H37  H   HCH1  0   0.257  28.4711  -20.2361  -42.8532
 XQ4  H38  H   HCH1  0   0.274  26.6556  -21.7262  -42.9368
 XQ4  H39  H   HCH1  0   0.306  26.7832  -20.7812  -47.2846
 XQ4  H40  H   HCH3  0   0.243  26.5932  -18.3710  -46.7184
 XQ4  H41  H   HCH3  0   0.246  25.4531  -18.8416  -47.9725
 XQ4  H42  H   HCH3  0   0.235  24.8876  -18.5760  -46.3214
 XQ4  H43  H   HCH3  0   0.268  23.8341  -20.4483  -45.3006
 XQ4  H44  H   HCH3  0   0.262  22.7584  -20.8626  -46.6133
 XQ4  H45  H   HCH3  0   0.267  23.4387  -22.1359  -45.5904
 XQ4  H46  H   HCH2  0   0.273  22.6523  -22.0372  -48.5561
 XQ4  H47  H   HCH2  0   0.272  23.2605  -23.3065  -47.5290
 XQ4  H48  H   HCH2  0   0.234  24.5030  -24.2747  -49.5261
 XQ4  H49  H   HCH2  0   0.233  23.8047  -23.0224  -50.5297
 XQ4  H50  H   HCH3  0   0.232  21.3988  -26.1107  -49.1762
 XQ4  H51  H   HCH3  0   0.220  23.1161  -26.1342  -48.7958
 XQ4  H52  H   HCH3  0   0.199  22.0229  -25.1064  -47.8692
 XQ4  O13  O   O     0  -0.493  33.3785  -17.8518  -45.7032

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
 XQ4  C1   O1   single    1.408  0.020  1.408
 XQ4  O1   C2   single    1.406  0.020  1.406
 XQ4  C22  N3   single    1.449  0.020  1.449
 XQ4  C22  C21  single    1.530  0.020  1.530
 XQ4  O5   C20  double    1.224  0.020  1.224
 XQ4  N3   C23  single    1.449  0.020  1.449
 XQ4  C3   C2   single    1.499  0.020  1.499
 XQ4  C3   C4   double    1.337  0.020  1.337
 XQ4  C5   C4   single    1.451  0.020  1.451
 XQ4  C5   C6   double    1.342  0.020  1.342
 XQ4  C8   C6   single    1.510  0.020  1.510
 XQ4  C8   C9   single    1.507  0.020  1.507
 XQ4  C2   C48  single    1.543  0.020  1.543
 XQ4  C20  C21  single    1.512  0.020  1.512
 XQ4  C20  N2   single    1.356  0.020  1.356
 XQ4  C6   C7   single    1.496  0.020  1.496
 XQ4  C18  C17  single    1.520  0.020  1.520
 XQ4  O12  C48  single    1.401  0.020  1.401
 XQ4  C9   C53  single    1.389  0.020  1.389
 XQ4  C9   C10  aromatic  1.390  0.020  1.390
 XQ4  C48  N6   single    1.446  0.020  1.446
 XQ4  C48  C47  single    1.521  0.020  1.521
 XQ4  N2   C17  single    1.453  0.020  1.453
 XQ4  N2   C19  single    1.455  0.020  1.455
 XQ4  C17  C16  single    1.524  0.020  1.524
 XQ4  N6   C49  single    1.352  0.020  1.352
 XQ4  C53  C51  aromatic  1.389  0.020  1.389
 XQ4  C10  C11  aromatic  1.386  0.020  1.386
 XQ4  C47  C46  single    1.512  0.020  1.512
 XQ4  C49  O13  double    1.211  0.020  1.211
 XQ4  C49  O14  single    1.335  0.020  1.335
 XQ4  C51  O15  single    1.353  0.020  1.353
 XQ4  C51  C50  aromatic  1.392  0.020  1.392
 XQ4  C52  O15  single    1.424  0.020  1.424
 XQ4  C16  O3   single    1.331  0.020  1.331
 XQ4  C16  O4   double    1.202  0.020  1.202
 XQ4  C11  C50  single    1.393  0.020  1.393
 XQ4  C11  N1   single    1.416  0.020  1.416
 XQ4  O3   C15  single    1.440  0.020  1.440
 XQ4  C50  CL1  single    1.721  0.020  1.721
 XQ4  C12  N1   single    1.455  0.020  1.455
 XQ4  O14  C46  single    1.431  0.020  1.431
 XQ4  C46  C44  single    1.530  0.020  1.530
 XQ4  N1   C13  single    1.358  0.020  1.358
 XQ4  C42  C41  single    1.507  0.020  1.507
 XQ4  C15  C41  single    1.524  0.020  1.524
 XQ4  C15  C14  single    1.519  0.020  1.519
 XQ4  C13  C14  single    1.515  0.020  1.515
 XQ4  C13  O2   double    1.220  0.020  1.220
 XQ4  C41  C43  single    1.471  0.020  1.471
 XQ4  C41  O11  single    1.419  0.020  1.419
 XQ4  C44  C43  single    1.511  0.020  1.511
 XQ4  C44  C45  single    1.529  0.020  1.529
 XQ4  C43  O11  single    1.420  0.020  1.420
 XQ4  C2   H1   single    0.970  0.020  1.090
 XQ4  N3   H2   single    0.890  0.020  1.040
 XQ4  C4   H4   single    0.930  0.020  1.080
 XQ4  C5   H5   single    0.930  0.020  1.080
 XQ4  N6   H6   single    0.860  0.020  1.020
 XQ4  C8   H7   single    0.970  0.020  1.090
 XQ4  C8   H8   single    0.970  0.020  1.090
 XQ4  C42  H9   single    0.970  0.020  1.090
 XQ4  C42  H10  single    0.970  0.020  1.090
 XQ4  C42  H11  single    0.970  0.020  1.090
 XQ4  C47  H12  single    0.970  0.020  1.090
 XQ4  C47  H13  single    0.970  0.020  1.090
 XQ4  O12  H14  single    0.850  0.020  0.980
 XQ4  C1   H15  single    0.970  0.020  1.090
 XQ4  C1   H16  single    0.970  0.020  1.090
 XQ4  C1   H17  single    0.970  0.020  1.090
 XQ4  C3   H18  single    0.930  0.020  1.080
 XQ4  C7   H19  single    0.970  0.020  1.090
 XQ4  C7   H20  single    0.970  0.020  1.090
 XQ4  C7   H21  single    0.970  0.020  1.090
 XQ4  C10  H22  single    0.930  0.020  1.080
 XQ4  C53  H23  single    0.930  0.020  1.080
 XQ4  C52  H24  single    0.970  0.020  1.090
 XQ4  C52  H25  single    0.970  0.020  1.090
 XQ4  C52  H26  single    0.970  0.020  1.090
 XQ4  C12  H27  single    0.970  0.020  1.090
 XQ4  C12  H28  single    0.970  0.020  1.090
 XQ4  C12  H29  single    0.970  0.020  1.090
 XQ4  C14  H30  single    0.970  0.020  1.090
 XQ4  C14  H31  single    0.970  0.020  1.090
 XQ4  C46  H32  single    0.970  0.020  1.090
 XQ4  C44  H33  single    0.970  0.020  1.090
 XQ4  C45  H34  single    0.970  0.020  1.090
 XQ4  C45  H35  single    0.970  0.020  1.090
 XQ4  C45  H36  single    0.970  0.020  1.090
 XQ4  C43  H37  single    0.970  0.020  1.090
 XQ4  C15  H38  single    0.970  0.020  1.090
 XQ4  C17  H39  single    0.970  0.020  1.090
 XQ4  C18  H40  single    0.970  0.020  1.090
 XQ4  C18  H41  single    0.970  0.020  1.090
 XQ4  C18  H42  single    0.970  0.020  1.090
 XQ4  C19  H43  single    0.970  0.020  1.090
 XQ4  C19  H44  single    0.970  0.020  1.090
 XQ4  C19  H45  single    0.970  0.020  1.090
 XQ4  C21  H46  single    0.970  0.020  1.090
 XQ4  C21  H47  single    0.970  0.020  1.090
 XQ4  C22  H48  single    0.970  0.020  1.090
 XQ4  C22  H49  single    0.970  0.020  1.090
 XQ4  C23  H50  single    0.970  0.020  1.090
 XQ4  C23  H51  single    0.970  0.020  1.090
 XQ4  C23  H52  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
 XQ4  C13  N1   C12  120.68  3.000
 XQ4  C13  N1   C11  122.88  3.000
 XQ4  C12  N1   C11  116.12  3.000
 XQ4  H1   C2   C3   108.71  3.000
 XQ4  H1   C2   O1   110.19  3.000
 XQ4  C3   C2   O1   112.22  3.000
 XQ4  H1   C2   C48  106.30  3.000
 XQ4  C3   C2   C48  112.13  3.000
 XQ4  O1   C2   C48  107.12  3.000
 XQ4  H2   N3   C23  109.83  3.000
 XQ4  H2   N3   C22  109.88  3.000
 XQ4  C23  N3   C22  114.76  3.000
 XQ4  H4   C4   C3   118.10  3.000
 XQ4  H4   C4   C5   118.41  3.000
 XQ4  C3   C4   C5   123.48  3.000
 XQ4  H5   C5   C6   117.85  3.000
 XQ4  H5   C5   C4   115.43  3.000
 XQ4  C6   C5   C4   126.71  3.000
 XQ4  C7   C6   C8   115.40  3.000
 XQ4  C7   C6   C5   124.98  3.000
 XQ4  C8   C6   C5   119.62  3.000
 XQ4  H6   N6   C48  116.86  3.000
 XQ4  H6   N6   C49  115.01  3.000
 XQ4  C48  N6   C49  127.78  3.000
 XQ4  H8   C8   H7   107.27  3.000
 XQ4  H8   C8   C9   109.32  3.000
 XQ4  H7   C8   C9   109.63  3.000
 XQ4  H8   C8   C6   109.25  3.000
 XQ4  H7   C8   C6   109.77  3.000
 XQ4  C9   C8   C6   111.51  3.000
 XQ4  C15  C41  O11  112.22  3.000
 XQ4  O11  C41  C43   58.81  3.000
 XQ4  C15  C41  C43  116.65  3.000
 XQ4  O11  C41  C42  115.81  3.000
 XQ4  C43  C41  C42  123.22  3.000
 XQ4  C15  C41  C42  116.19  3.000
 XQ4  H11  C42  H10  107.73  3.000
 XQ4  H11  C42  H9   107.69  3.000
 XQ4  H10  C42  H9   107.14  3.000
 XQ4  H11  C42  C41  111.21  3.000
 XQ4  H10  C42  C41  110.65  3.000
 XQ4  H9   C42  C41  112.21  3.000
 XQ4  O14  C49  O13  118.75  3.000
 XQ4  O14  C49  N6   117.83  3.000
 XQ4  O13  C49  N6   123.42  3.000
 XQ4  O12  C48  C47  112.79  3.000
 XQ4  C47  C48  N6   108.02  3.000
 XQ4  O12  C48  N6   110.97  3.000
 XQ4  C47  C48  C2   109.47  3.000
 XQ4  N6   C48  C2   108.84  3.000
 XQ4  O12  C48  C2   106.69  3.000
 XQ4  H13  C47  H12  107.03  3.000
 XQ4  H13  C47  C46  108.75  3.000
 XQ4  H12  C47  C46  110.85  3.000
 XQ4  H13  C47  C48  110.12  3.000
 XQ4  H12  C47  C48  108.41  3.000
 XQ4  C46  C47  C48  111.58  3.000
 XQ4  H14  O12  C48  109.84  3.000
 XQ4  C1   O1   C2   113.57  3.000
 XQ4  H17  C1   H16  107.99  3.000
 XQ4  H17  C1   H15  108.47  3.000
 XQ4  H16  C1   H15  108.57  3.000
 XQ4  H17  C1   O1   112.34  3.000
 XQ4  H16  C1   O1   111.80  3.000
 XQ4  H15  C1   O1   107.56  3.000
 XQ4  H18  C3   C4   120.02  3.000
 XQ4  H18  C3   C2   117.22  3.000
 XQ4  C4   C3   C2   122.75  3.000
 XQ4  H21  C7   H20  107.95  3.000
 XQ4  H21  C7   H19  107.38  3.000
 XQ4  H20  C7   H19  106.39  3.000
 XQ4  H21  C7   C6   113.43  3.000
 XQ4  H20  C7   C6   110.62  3.000
 XQ4  H19  C7   C6   110.76  3.000
 XQ4  C53  C9   C10  118.81  3.000
 XQ4  C10  C9   C8   120.09  3.000
 XQ4  C53  C9   C8   121.04  3.000
 XQ4  H22  C10  C11  118.81  3.000
 XQ4  H22  C10  C9   120.15  3.000
 XQ4  C11  C10  C9   121.02  3.000
 XQ4  H23  C53  C51  118.71  3.000
 XQ4  H23  C53  C9   120.10  3.000
 XQ4  C51  C53  C9   121.18  3.000
 XQ4  C50  C51  O15  120.20  3.000
 XQ4  C50  C51  C53  119.19  3.000
 XQ4  O15  C51  C53  120.58  3.000
 XQ4  C52  O15  C51  114.38  3.000
 XQ4  H26  C52  H25  108.88  3.000
 XQ4  H26  C52  H24  108.97  3.000
 XQ4  H25  C52  H24  108.91  3.000
 XQ4  H26  C52  O15  111.36  3.000
 XQ4  H25  C52  O15  111.65  3.000
 XQ4  H24  C52  O15  107.00  3.000
 XQ4  C11  C50  CL1  120.09  3.000
 XQ4  CL1  C50  C51  119.47  3.000
 XQ4  C11  C50  C51  120.40  3.000
 XQ4  C50  C11  C10  119.38  3.000
 XQ4  C50  C11  N1   120.12  3.000
 XQ4  C10  C11  N1   120.50  3.000
 XQ4  H29  C12  H28  108.42  3.000
 XQ4  H29  C12  H27  108.53  3.000
 XQ4  H28  C12  H27  108.85  3.000
 XQ4  H29  C12  N1   109.82  3.000
 XQ4  H28  C12  N1   110.98  3.000
 XQ4  H27  C12  N1   110.19  3.000
 XQ4  C14  C13  O2   120.63  3.000
 XQ4  O2   C13  N1   122.09  3.000
 XQ4  C14  C13  N1   117.24  3.000
 XQ4  H31  C14  H30  106.36  3.000
 XQ4  H31  C14  C15  108.13  3.000
 XQ4  H30  C14  C15  110.79  3.000
 XQ4  H31  C14  C13  107.20  3.000
 XQ4  H30  C14  C13  112.61  3.000
 XQ4  C15  C14  C13  111.45  3.000
 XQ4  C46  O14  C49  121.04  3.000
 XQ4  H32  C46  C44  108.62  3.000
 XQ4  H32  C46  O14  108.21  3.000
 XQ4  C44  C46  O14  106.97  3.000
 XQ4  H32  C46  C47  110.86  3.000
 XQ4  C44  C46  C47  112.89  3.000
 XQ4  O14  C46  C47  109.12  3.000
 XQ4  H33  C44  C43  110.12  3.000
 XQ4  H33  C44  C45  108.64  3.000
 XQ4  C43  C44  C45  108.30  3.000
 XQ4  H33  C44  C46  108.17  3.000
 XQ4  C45  C44  C46  112.26  3.000
 XQ4  C43  C44  C46  109.35  3.000
 XQ4  H36  C45  H35  108.16  3.000
 XQ4  H36  C45  H34  107.85  3.000
 XQ4  H35  C45  H34  107.38  3.000
 XQ4  H36  C45  C44  111.11  3.000
 XQ4  H35  C45  C44  111.92  3.000
 XQ4  H34  C45  C44  110.26  3.000
 XQ4  H37  C43  O11  113.61  3.000
 XQ4  H37  C43  C44  112.87  3.000
 XQ4  O11  C43  C44  117.05  3.000
 XQ4  H37  C43  C41  116.52  3.000
 XQ4  O11  C43  C41   58.78  3.000
 XQ4  C44  C43  C41  126.27  3.000
 XQ4  C43  O11  C41   62.41  3.000
 XQ4  H38  C15  O3   109.63  3.000
 XQ4  H38  C15  C14  109.39  3.000
 XQ4  O3   C15  C14  106.76  3.000
 XQ4  H38  C15  C41  109.04  3.000
 XQ4  C14  C15  C41  112.24  3.000
 XQ4  O3   C15  C41  109.75  3.000
 XQ4  C16  O3   C15  119.19  3.000
 XQ4  C17  C16  O4   123.76  3.000
 XQ4  O4   C16  O3   124.42  3.000
 XQ4  C17  C16  O3   111.81  3.000
 XQ4  H39  C17  N2   107.29  3.000
 XQ4  H39  C17  C18  108.73  3.000
 XQ4  N2   C17  C18  112.24  3.000
 XQ4  H39  C17  C16  106.31  3.000
 XQ4  N2   C17  C16  110.01  3.000
 XQ4  C18  C17  C16  111.97  3.000
 XQ4  H42  C18  H41  108.23  3.000
 XQ4  H42  C18  H40  108.11  3.000
 XQ4  H41  C18  H40  107.78  3.000
 XQ4  H42  C18  C17  112.18  3.000
 XQ4  H41  C18  C17  109.10  3.000
 XQ4  H40  C18  C17  111.30  3.000
 XQ4  C20  N2   C19  121.55  3.000
 XQ4  C19  N2   C17  118.12  3.000
 XQ4  C20  N2   C17  119.28  3.000
 XQ4  H45  C19  H44  108.63  3.000
 XQ4  H45  C19  H43  107.71  3.000
 XQ4  H44  C19  H43  106.76  3.000
 XQ4  H45  C19  N2   112.07  3.000
 XQ4  H44  C19  N2   111.80  3.000
 XQ4  H43  C19  N2   109.65  3.000
 XQ4  C21  C20  O5   121.50  3.000
 XQ4  C21  C20  N2   116.26  3.000
 XQ4  O5   C20  N2   122.24  3.000
 XQ4  H47  C21  H46  105.50  3.000
 XQ4  H47  C21  C22  110.29  3.000
 XQ4  H46  C21  C22  109.42  3.000
 XQ4  H47  C21  C20  109.50  3.000
 XQ4  H46  C21  C20  108.72  3.000
 XQ4  C22  C21  C20  113.12  3.000
 XQ4  H49  C22  H48  106.44  3.000
 XQ4  H49  C22  C21  109.51  3.000
 XQ4  H48  C22  C21  109.57  3.000
 XQ4  H49  C22  N3   108.30  3.000
 XQ4  H48  C22  N3   107.81  3.000
 XQ4  C21  C22  N3   114.86  3.000
 XQ4  H52  C23  H51  107.24  3.000
 XQ4  H52  C23  H50  107.29  3.000
 XQ4  H51  C23  H50  107.42  3.000
 XQ4  H52  C23  N3   115.64  3.000
 XQ4  H51  C23  N3   109.39  3.000
 XQ4  H50  C23  N3   109.54  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
 XQ4  CONST_01  C50  C51  C53  C9      0.00   0.0  0
 XQ4  CONST_02  C50  C11  C10  C9      0.00   0.0  0
 XQ4  CONST_03  C51  C53  C9   C10     0.00   0.0  0
 XQ4  CONST_04  C51  C50  C11  C10     0.00   0.0  0
 XQ4  CONST_05  C11  C10  C9   C53     0.00   0.0  0
 XQ4  CONST_06  C11  C50  C51  C53     0.00   0.0  0
 XQ4  CONST_07  C14  C13  N1   C11     0.00   0.0  0
 XQ4  CONST_10  CL1  C50  C11  N1      0.00   0.0  0
 XQ4  CONST_11  O15  C51  C53  C9    180.00   0.0  0
 XQ4  CONST_12  CL1  C50  C11  C10   180.00   0.0  0
 XQ4  CONST_13  CL1  C50  C51  C53   180.00   0.0  0
 XQ4  CONST_14  C11  C50  C51  O15   180.00   0.0  0
 XQ4  CONST_15  O2   C13  N1   C11   180.00   0.0  0
 XQ4  CONST_16  C14  C13  N1   C12   180.00   0.0  0
 XQ4  CONST_19  H22  C10  C11  N1      0.00   0.0  0
 XQ4  CONST_20  H23  C53  C9   C8      0.00   0.0  0
 XQ4  CONST_21  H22  C10  C9   C8      0.00   0.0  0
 XQ4  CONST_22  H23  C53  C9   C10   180.00   0.0  0
 XQ4  CONST_23  H22  C10  C9   C53   180.00   0.0  0
 XQ4  CONST_24  H23  C53  C51  C50   180.00   0.0  0
 XQ4  CONST_25  H22  C10  C11  C50   180.00   0.0  0
 XQ4  CONST_26  O2   C13  N1   C12     0.00   0.0  0
 XQ4  CONST_27  O5   C20  N2   C17     0.00   0.0  0
 XQ4  CONST_28  C21  C20  N2   C17   180.00   0.0  0
 XQ4  CONST_29  O5   C20  N2   C19   180.00   0.0  0
 XQ4  CONST_30  C21  C20  N2   C19     0.00   0.0  0
 XQ4  Var_01    C5   C4   C3   C2    177.43   0.0  0
 XQ4  Var_02    C8   C6   C5   C4    179.66   0.0  0
 XQ4  Var_03    C15  C14  C13  N1    136.37  30.0  1
 XQ4  Var_04    C9   C8   C6   C5   -115.12  30.0  1
 XQ4  Var_05    C3   C4   C5   C6   -174.73  30.0  1
 XQ4  Var_06    C53  C9   C8   C6    -96.51  30.0  1
 XQ4  Var_07    C10  C9   C8   C6     80.56  30.0  1
 XQ4  Var_08    C46  O14  C49  N6     -8.97  30.0  1
 XQ4  Var_09    C44  C43  O11  C41  -117.85  30.0  3
 XQ4  Var_10    O14  C49  N6   C48    -8.22  30.0  1
 XQ4  Var_11    C15  C41  C43  C44  -156.58  30.0  1
 XQ4  Var_12    C15  C41  O11  C43  -108.60  30.0  3
 XQ4  Var_13    C7   C6   C5   C4      0.46   0.0  0
 XQ4  Var_14    C44  C43  C41  C42     0.18  30.0  1
 XQ4  Var_15    O11  C43  C41  C42  -102.24  30.0  1
 XQ4  Var_16    C48  N6   C49  O13   171.67  30.0  1
 XQ4  Var_17    C46  O14  C49  O13   171.13  30.0  1
 XQ4  Var_18    C9   C8   C6   C7     64.16  30.0  1
 XQ4  Var_19    C15  C14  C13  O2    -45.59  30.0  1
 XQ4  Var_20    H4   C4   C3   C2     -1.48   0.0  0
 XQ4  Var_21    H18  C3   C4   C5     -1.19   0.0  0
 XQ4  Var_22    H5   C5   C6   C8      0.61   0.0  0
 XQ4  Var_23    H30  C14  C13  N1     11.15  30.0  1
 XQ4  Var_24    H31  C14  C13  N1   -105.49  30.0  1
 XQ4  Var_25    H7   C8   C6   C5      6.57  30.0  1
 XQ4  Var_26    H8   C8   C6   C5    123.94  30.0  1
 XQ4  Var_27    H4   C4   C5   C6      4.17  30.0  1
 XQ4  Var_28    H37  C43  O11  C41   107.75  30.0  3
 XQ4  Var_29    H5   C5   C4   C3      4.34  30.0  1
 XQ4  Var_30    H7   C8   C9   C10   -41.21  30.0  1
 XQ4  Var_31    H8   C8   C9   C10  -158.54  30.0  1
 XQ4  Var_32    H7   C8   C9   C53   141.72  30.0  1
 XQ4  Var_33    H8   C8   C9   C53    24.40  30.0  1
 XQ4  Var_34    H6   N6   C49  O14   178.79  30.0  1
 XQ4  Var_35    H37  C43  C41  C15    -1.76  30.0  1
 XQ4  Var_36    C52  O15  C51  C53   -87.90  30.0  2
 XQ4  Var_37    C50  C51  O15  C52    93.99  30.0  2
 XQ4  Var_38    H5   C5   C6   C7   -178.59   0.0  0
 XQ4  Var_39    H19  C7   C6   C5    113.46  30.0  3
 XQ4  Var_40    H20  C7   C6   C5   -128.82  30.0  3
 XQ4  Var_41    H21  C7   C6   C5     -7.36  30.0  3
 XQ4  Var_42    H19  C7   C6   C8    -65.77  30.0  3
 XQ4  Var_43    H20  C7   C6   C8     51.94  30.0  3
 XQ4  Var_44    H21  C7   C6   C8    173.40  30.0  3
 XQ4  Var_45    H37  C43  C41  C42   155.00  30.0  1
 XQ4  Var_46    H6   N6   C49  O13    -1.32  30.0  1
 XQ4  Var_47    H7   C8   C6   C7   -174.15  30.0  1
 XQ4  Var_48    H8   C8   C6   C7    -56.78  30.0  1
 XQ4  Var_49    H27  C12  N1   C11   162.48  30.0  3
 XQ4  Var_50    H28  C12  N1   C11   -76.88  30.0  3
 XQ4  Var_51    H29  C12  N1   C11    42.98  30.0  3
 XQ4  Var_52    H27  C12  N1   C13   -23.91  30.0  3
 XQ4  Var_53    H28  C12  N1   C13    96.74  30.0  3
 XQ4  Var_54    H29  C12  N1   C13  -143.41  30.0  3
 XQ4  Var_55    H30  C14  C13  O2   -170.81  30.0  1
 XQ4  Var_56    H31  C14  C13  O2     72.55  30.0  1
 XQ4  Var_57    H9   C42  C41  C43    13.23  30.0  3
 XQ4  Var_58    H10  C42  C41  C43   132.83  30.0  3
 XQ4  Var_59    H11  C42  C41  C43  -107.47  30.0  3
 XQ4  Var_60    H9   C42  C41  O11   -55.00  30.0  3
 XQ4  Var_61    H10  C42  C41  O11    64.61  30.0  3
 XQ4  Var_62    H11  C42  C41  O11  -175.70  30.0  3
 XQ4  Var_63    H9   C42  C41  C15   170.08  30.0  3
 XQ4  Var_64    H10  C42  C41  C15   -70.31  30.0  3
 XQ4  Var_65    H11  C42  C41  C15    49.38  30.0  3
 XQ4  Var_66    H18  C3   C4   H4    179.90   0.0  0
 XQ4  Var_67    C17  C16  O3   C15  -177.40  30.0  2
 XQ4  Var_68    O4   C16  O3   C15     3.48  30.0  2
 XQ4  Var_69    H15  C1   O1   C2   -175.16  30.0  3
 XQ4  Var_70    H16  C1   O1   C2    -56.06  30.0  3
 XQ4  Var_71    H17  C1   O1   C2     65.54  30.0  3
 XQ4  Var_72    H24  C52  O15  C51  -179.60  30.0  3
 XQ4  Var_73    H25  C52  O15  C51   -60.53  30.0  3
 XQ4  Var_74    H26  C52  O15  C51    61.41  30.0  3
 XQ4  Var_75    C20  C21  C22  N3    177.35  30.0  3
 XQ4  Var_76    C22  C21  C20  N2   -167.55  30.0  3
 XQ4  Var_77    C22  C21  C20  O5     12.12  30.0  3
 XQ4  Var_78    C23  N3   C22  C21   -66.14  30.0  3
 XQ4  Var_79    H46  C21  C22  N3    -61.29  30.0  3
 XQ4  Var_80    H47  C21  C22  N3     54.34  30.0  3
 XQ4  Var_81    H43  C19  N2   C17     2.04  30.0  3
 XQ4  Var_82    H44  C19  N2   C17   120.24  30.0  3
 XQ4  Var_83    H45  C19  N2   C17  -117.52  30.0  3
 XQ4  Var_84    H46  C21  C20  N2     70.69  30.0  3
 XQ4  Var_85    H47  C21  C20  N2    -44.10  30.0  3
 XQ4  Var_86    H48  C22  C21  C20    55.84  30.0  3
 XQ4  Var_87    H49  C22  C21  C20   -60.56  30.0  3
 XQ4  Var_88    H43  C19  N2   C20  -166.13  30.0  3
 XQ4  Var_89    H44  C19  N2   C20   -47.93  30.0  3
 XQ4  Var_90    H45  C19  N2   C20    74.31  30.0  3
 XQ4  Var_91    H46  C21  C20  O5   -109.64  30.0  3
 XQ4  Var_92    H47  C21  C20  O5    135.57  30.0  3
 XQ4  Var_93    H2   N3   C22  C21    58.20  30.0  3
 XQ4  Var_94    H50  C23  N3   C22  -176.65  30.0  3
 XQ4  Var_95    H51  C23  N3   C22   -59.16  30.0  3
 XQ4  Var_96    H52  C23  N3   C22    62.00  30.0  3
 XQ4  Var_97    H48  C22  N3   C23    56.32  30.0  2
 XQ4  Var_98    H49  C22  N3   C23   171.11  30.0  2

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
 XQ4  chir_01  C2   O1   C3   C48  positiv
 XQ4  chir_03  C48  C2   N6   C47  positiv
 XQ4  chir_04  C46  O14  C44  C47  positiv
 XQ4  chir_05  C44  C46  C43  C45  positiv
 XQ4  chir_07  C15  O3   C41  C14  positiv
 XQ4  chir_08  C17  N2   C18  C16  negativ
 XQ4  chir_09  C41  C15  C43  O11  both
 XQ4  chir_10  C43  O11  C41  C44  both

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
 XQ4  plan-1  C2   0.020
 XQ4  plan-1  C4   0.020
 XQ4  plan-1  C5   0.020
 XQ4  plan-1  C3   0.020
 XQ4  plan-1  H4   0.020
 XQ4  plan-1  H18  0.020
 XQ4  plan-2  C4   0.020
 XQ4  plan-2  C5   0.020
 XQ4  plan-2  C6   0.020
 XQ4  plan-2  C8   0.020
 XQ4  plan-2  C7   0.020
 XQ4  plan-2  H5   0.020
 XQ4  plan-3  O3   0.020
 XQ4  plan-3  C16  0.020
 XQ4  plan-3  O4   0.020
 XQ4  plan-3  C17  0.020
 XQ4  plan-4  N1   0.020
 XQ4  plan-4  C11  0.020
 XQ4  plan-4  C12  0.020
 XQ4  plan-4  C13  0.020
 XQ4  plan-4  O2   0.020
 XQ4  plan-4  C14  0.020
 XQ4  plan-5  N1   0.020
 XQ4  plan-5  C8   0.020
 XQ4  plan-5  C9   0.020
 XQ4  plan-5  C10  0.020
 XQ4  plan-5  C53  0.020
 XQ4  plan-5  C51  0.020
 XQ4  plan-5  O15  0.020
 XQ4  plan-5  C50  0.020
 XQ4  plan-5  CL1  0.020
 XQ4  plan-5  C11  0.020
 XQ4  plan-5  H22  0.020
 XQ4  plan-5  H23  0.020
 XQ4  plan-6  C17  0.020
 XQ4  plan-6  N2   0.020
 XQ4  plan-6  C19  0.020
 XQ4  plan-6  C20  0.020
 XQ4  plan-6  O5   0.020
 XQ4  plan-6  C21  0.020
 XQ4  plan-7  N6   0.020
 XQ4  plan-7  C49  0.020
 XQ4  plan-7  C48  0.020
 XQ4  plan-7  H6   0.020
 XQ4  plan-8  N6   0.020
 XQ4  plan-8  C49  0.020
 XQ4  plan-8  O14  0.020
 XQ4  plan-8  O13  0.020

