# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 14 03:42:41 2022
#   Inital geometry file: a 214 line input string
#   Ligand name: (3S,5S,9R)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-8-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl benzoate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1O)c2[nH]c3ncnc(N)c3n2)[C@@H](O)C(=O)NCCC(=O)NCCOC(=O)c4ccccc4
#
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
 31B  31B  '(3S,5S,9R)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-8-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl benzoate (non-preferred name)'  ligand  89  52  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_31B
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
 31B  O13  O  O      0  -0.439  61.9875  67.1583  36.2950
 31B  C21  C  C      0   0.603  60.9511  67.2870  36.9002
 31B  C22  C  CR6    0  -0.085  60.0900  66.1468  37.3045
 31B  C27  C  CR16   0  -0.255  60.4683  64.8659  36.9049
 31B  C26  C  CR16   0  -0.240  59.7007  63.7689  37.2599
 31B  C25  C  CR16   0  -0.242  58.5518  63.9425  38.0214
 31B  C24  C  CR16   0  -0.239  58.1727  65.2158  38.4253
 31B  C23  C  CR16   0  -0.268  58.9362  66.3171  38.0685
 31B  O12  O  O2     0  -0.462  60.4538  68.4593  37.2716
 31B  C20  C  CH2    0  -0.205  61.2084  69.6427  36.9935
 31B  C19  C  CH2    0  -0.341  62.2499  69.9029  38.0679
 31B  N6   N  NH1    0  -0.628  61.6786  70.0666  39.3829
 31B  C18  C  C      0   0.558  61.1952  71.2394  39.8312
 31B  O11  O  O      0  -0.494  61.2662  72.2743  39.1826
 31B  C17  C  CH2    0  -0.585  60.5386  71.1955  41.1939
 31B  C16  C  CH2    0  -0.277  60.9598  72.3707  42.0768
 31B  N5   N  NH1    0  -0.620  60.2319  72.4007  43.3219
 31B  C15  C  C      0   0.508  59.0140  72.9503  43.4385
 31B  O10  O  O      0  -0.496  58.4659  73.5500  42.5211
 31B  C14  C  CH1    0  -0.043  58.3400  72.7735  44.7970
 31B  O9   O  OH1    0  -0.720  59.3153  72.4429  45.7436
 31B  C1   C  CT     0  -0.142  57.2011  71.7127  44.7261
 31B  C    C  CH3    0  -0.657  56.0602  72.1761  43.8194
 31B  C2   C  CH3    0  -0.670  57.7374  70.3699  44.2231
 31B  C3   C  CH2    0  -0.153  56.6434  71.4535  46.1333
 31B  O    O  O2     0  -0.623  56.0499  72.5992  46.7215
 31B  P    P  P      0   1.396  56.7259  73.4145  47.9657
 31B  O1   O  OP    -1  -0.760  55.8703  73.2933  49.1801
 31B  O2   O  O      0  -0.781  58.1995  73.0900  48.0298
 31B  O3   O  O2     0  -0.735  56.6389  74.9414  47.3726
 31B  P1   P  P      0   1.392  55.3862  75.9944  47.4514
 31B  O4   O  O      0  -0.794  54.1242  75.3001  47.0001
 31B  O5   O  OP    -1  -0.748  55.4318  76.7875  48.7093
 31B  C4   C  CH2    0  -0.219  55.9938  76.5184  44.9221
 31B  C5   C  CH1    0   0.021  55.0668  77.2090  43.9451
 31B  C13  C  CH1    0  -0.042  53.5470  77.0300  44.0813
 31B  O8   O  O2     0  -0.499  55.3183  78.6163  43.9597
 31B  C12  C  CH1    0   0.015  53.0883  78.2848  43.3446
 31B  O7   O  OH1    0  -0.647  51.7508  78.5782  43.5808
 31B  C6   C  CH1    0  -0.125  54.1149  79.3340  43.8393
 31B  O6   O  O2     0  -0.620  55.8833  77.0039  46.2514
 31B  C7   C  CR5    0   0.479  53.7705  79.9842  45.1442
 31B  N4   N  NR15   0  -0.694  54.3574  79.6077  46.3143
 31B  C11  C  CR56   0   0.449  53.8349  80.3894  47.2921
 31B  C8   C  CR56   0  -0.009  52.9479  81.2349  46.6367
 31B  N    N  N      0  -0.465  52.9292  80.9709  45.2914
 31B  N3   N  N      0  -0.449  54.0963  80.3803  48.5997
 31B  C10  C  CR16   0   0.031  53.3968  81.2970  49.2442
 31B  N2   N  N      0  -0.470  52.5189  82.1689  48.7525
 31B  C9   C  CR6    0   0.426  52.2666  82.1652  47.4387
 31B  N1   N  NH2    0  -0.820  51.3697  83.0267  46.9445
 31B  O14  O  OH1    0  -0.696  53.0166  77.0644  45.3663
 31B  H1   H  HCR6   0   0.262  61.3633  64.7266  36.3137
 31B  H2   H  HCR6   0   0.263  59.9992  62.7779  36.9444
 31B  H3   H  HCR6   0   0.265  57.9530  63.0854  38.3013
 31B  H4   H  HCR6   0   0.264  57.2802  65.3530  39.0212
 31B  H5   H  HCR6   0   0.264  58.6285  67.3018  38.3918
 31B  H6   H  HCH2   0   0.251  61.6833  69.5835  36.0133
 31B  H7   H  HCH2   0   0.261  60.4767  70.4488  36.9701
 31B  H8   H  HCH2   0   0.269  62.9732  69.0888  38.1076
 31B  H9   H  HCH2   0   0.264  62.8001  70.8033  37.7929
 31B  H10  H  HNH1   0   0.404  61.5663  69.2449  39.9534
 31B  H11  H  HCH2   0   0.275  59.4574  71.2392  41.0333
 31B  H12  H  HCH2   0   0.255  60.7437  70.2532  41.7053
 31B  H13  H  HCH2   0   0.257  62.0225  72.3012  42.3097
 31B  H14  H  HCH2   0   0.246  60.8066  73.3096  41.5479
 31B  H15  H  HNH1   0   0.401  60.6142  71.9242  44.1226
 31B  H16  H  HCH1   0   0.236  57.8771  73.7452  45.0237
 31B  H17  H  HOH1   0   0.463  58.9659  72.6785  46.6407
 31B  H18  H  HCH3   0   0.219  55.2261  71.4736  43.8819
 31B  H19  H  HCH3   0   0.236  55.6841  73.1612  44.1006
 31B  H20  H  HCH3   0   0.234  56.3664  72.2252  42.7767
 31B  H21  H  HCH3   0   0.232  56.9614  69.6037  44.2776
 31B  H22  H  HCH3   0   0.239  58.0539  70.4261  43.1805
 31B  H23  H  HCH3   0   0.231  58.5853  70.0220  44.8148
 31B  H24  H  HCH2   0   0.227  55.8578  70.6973  46.0429
 31B  H25  H  HCH2   0   0.224  57.4164  71.0249  46.7766
 31B  H28  H  HCH2   0   0.238  55.8127  75.4414  44.8523
 31B  H29  H  HCH2   0   0.243  57.0241  76.6803  44.5930
 31B  H30  H  HCH1   0   0.231  55.3417  76.8089  42.9584
 31B  H31  H  HCH1   0   0.222  53.2525  76.1208  43.5375
 31B  H32  H  HCH1   0   0.242  53.2862  78.1370  42.2734
 31B  H33  H  HOH1   0   0.454  51.4896  79.3026  43.0039
 31B  H34  H  HCH1   0   0.268  54.2309  80.1281  43.0937
 31B  H35  H  HNR5   0   0.428  54.9992  78.8291  46.4281
 31B  H37  H  HCR6   0   0.243  53.5547  81.3517  50.3166
 31B  H38  H  HNH2   0   0.398  50.9712  83.7329  47.5388
 31B  H39  H  HNH2   0   0.406  51.2313  83.1111  45.9530
 31B  H40  H  HOH1   0   0.462  53.3644  76.3207  45.9128

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
 31B  C26  C27  aromatic  1.385  0.020  1.385
 31B  C26  C25  aromatic  1.389  0.020  1.389
 31B  C27  C22  aromatic  1.394  0.020  1.394
 31B  C25  C24  aromatic  1.389  0.020  1.389
 31B  O13  C21  double    1.207  0.020  1.207
 31B  C22  C21  single    1.485  0.020  1.485
 31B  C22  C23  aromatic  1.394  0.020  1.394
 31B  C21  O12  single    1.327  0.020  1.327
 31B  C24  C23  aromatic  1.387  0.020  1.387
 31B  C20  O12  single    1.431  0.020  1.431
 31B  C20  C19  single    1.519  0.020  1.519
 31B  C19  N6   single    1.443  0.020  1.443
 31B  O11  C18  double    1.223  0.020  1.223
 31B  N6   C18  single    1.345  0.020  1.345
 31B  C18  C17  single    1.513  0.020  1.513
 31B  C17  C16  single    1.529  0.020  1.529
 31B  C16  N5   single    1.443  0.020  1.443
 31B  O7   C12  single    1.390  0.020  1.390
 31B  N5   C15  single    1.341  0.020  1.341
 31B  O10  C15  double    1.225  0.020  1.225
 31B  C12  C13  single    1.526  0.020  1.526
 31B  C12  C6   single    1.549  0.020  1.549
 31B  C13  O14  single    1.391  0.020  1.391
 31B  C13  C5   single    1.536  0.020  1.536
 31B  C15  C14  single    1.527  0.020  1.527
 31B  N1   C9   single    1.338  0.020  1.338
 31B  N    C7   aromatic  1.305  0.020  1.305
 31B  N    C8   aromatic  1.371  0.020  1.371
 31B  C5   C4   single    1.513  0.020  1.513
 31B  C5   O8   single    1.430  0.020  1.430
 31B  C6   C7   single    1.498  0.020  1.498
 31B  C6   O8   single    1.406  0.020  1.406
 31B  C14  O9   single    1.399  0.020  1.399
 31B  C14  C1   single    1.558  0.020  1.558
 31B  C9   C8   aromatic  1.405  0.020  1.405
 31B  C9   N2   aromatic  1.338  0.020  1.338
 31B  C7   N4   aromatic  1.362  0.020  1.362
 31B  C    C1   single    1.529  0.020  1.529
 31B  C8   C11  aromatic  1.390  0.020  1.390
 31B  C4   O6   single    1.420  0.020  1.420
 31B  C2   C1   single    1.531  0.020  1.531
 31B  C1   C3   single    1.536  0.020  1.536
 31B  N2   C10  aromatic  1.331  0.020  1.331
 31B  O6   P1   single    1.645  0.020  1.645
 31B  N4   C11  aromatic  1.357  0.020  1.357
 31B  C11  N3   aromatic  1.334  0.020  1.334
 31B  O4   P1   deloc     1.509  0.020  1.509
 31B  C3   O    single    1.418  0.020  1.418
 31B  C10  N3   aromatic  1.321  0.020  1.321
 31B  O    P    single    1.634  0.020  1.634
 31B  P1   O3   single    1.638  0.020  1.638
 31B  P1   O5   deloc     1.488  0.020  1.488
 31B  O3   P    single    1.640  0.020  1.640
 31B  P    O2   deloc     1.510  0.020  1.510
 31B  P    O1   deloc     1.490  0.020  1.490
 31B  C27  H1   single    0.930  0.020  1.080
 31B  C26  H2   single    0.930  0.020  1.080
 31B  C25  H3   single    0.930  0.020  1.080
 31B  C24  H4   single    0.930  0.020  1.080
 31B  C23  H5   single    0.930  0.020  1.080
 31B  C20  H6   single    0.970  0.020  1.090
 31B  C20  H7   single    0.970  0.020  1.090
 31B  C19  H8   single    0.970  0.020  1.090
 31B  C19  H9   single    0.970  0.020  1.090
 31B  N6   H10  single    0.860  0.020  1.020
 31B  C17  H11  single    0.970  0.020  1.090
 31B  C17  H12  single    0.970  0.020  1.090
 31B  C16  H13  single    0.970  0.020  1.090
 31B  C16  H14  single    0.970  0.020  1.090
 31B  N5   H15  single    0.860  0.020  1.020
 31B  C14  H16  single    0.970  0.020  1.090
 31B  O9   H17  single    0.850  0.020  0.980
 31B  C    H18  single    0.970  0.020  1.090
 31B  C    H19  single    0.970  0.020  1.090
 31B  C    H20  single    0.970  0.020  1.090
 31B  C2   H21  single    0.970  0.020  1.090
 31B  C2   H22  single    0.970  0.020  1.090
 31B  C2   H23  single    0.970  0.020  1.090
 31B  C3   H24  single    0.970  0.020  1.090
 31B  C3   H25  single    0.970  0.020  1.090
 31B  C4   H28  single    0.970  0.020  1.090
 31B  C4   H29  single    0.970  0.020  1.090
 31B  C5   H30  single    0.970  0.020  1.090
 31B  C13  H31  single    0.970  0.020  1.090
 31B  C12  H32  single    0.970  0.020  1.090
 31B  O7   H33  single    0.850  0.020  0.980
 31B  C6   H34  single    0.970  0.020  1.090
 31B  N4   H35  single    0.860  0.020  1.020
 31B  C10  H37  single    0.930  0.020  1.080
 31B  N1   H38  single    0.860  0.020  1.020
 31B  N1   H39  single    0.860  0.020  1.020
 31B  O14  H40  single    0.850  0.020  0.980

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
 31B  O12  C21  C22  112.64  3.000
 31B  O12  C21  O13  123.82  3.000
 31B  C22  C21  O13  123.54  3.000
 31B  C23  C22  C27  119.59  3.000
 31B  C23  C22  C21  122.37  3.000
 31B  C27  C22  C21  118.04  3.000
 31B  H1   C27  C26  119.78  3.000
 31B  H1   C27  C22  119.97  3.000
 31B  C26  C27  C22  120.25  3.000
 31B  H2   C26  C25  120.17  3.000
 31B  H2   C26  C27  119.85  3.000
 31B  C25  C26  C27  119.99  3.000
 31B  H3   C25  C24  119.99  3.000
 31B  H3   C25  C26  120.02  3.000
 31B  C24  C25  C26  119.99  3.000
 31B  H4   C24  C23  119.68  3.000
 31B  H4   C24  C25  120.11  3.000
 31B  C23  C24  C25  120.20  3.000
 31B  H5   C23  C24  119.32  3.000
 31B  H5   C23  C22  120.70  3.000
 31B  C24  C23  C22  119.97  3.000
 31B  C20  O12  C21  118.61  3.000
 31B  H7   C20  H6   108.26  3.000
 31B  H7   C20  C19  110.43  3.000
 31B  H6   C20  C19  110.27  3.000
 31B  H7   C20  O12  105.19  3.000
 31B  H6   C20  O12  111.06  3.000
 31B  C19  C20  O12  111.46  3.000
 31B  H9   C19  H8   106.93  3.000
 31B  H9   C19  N6   109.63  3.000
 31B  H8   C19  N6   108.32  3.000
 31B  H9   C19  C20  108.01  3.000
 31B  H8   C19  C20  110.67  3.000
 31B  N6   C19  C20  113.11  3.000
 31B  H10  N6   C18  118.86  3.000
 31B  H10  N6   C19  117.91  3.000
 31B  C18  N6   C19  123.01  3.000
 31B  C17  C18  O11  121.81  3.000
 31B  C17  C18  N6   115.51  3.000
 31B  O11  C18  N6   122.68  3.000
 31B  H12  C17  H11  106.80  3.000
 31B  H12  C17  C16  109.95  3.000
 31B  H11  C17  C16  109.05  3.000
 31B  H12  C17  C18  111.43  3.000
 31B  H11  C17  C18  107.18  3.000
 31B  C16  C17  C18  112.22  3.000
 31B  H14  C16  H13  107.22  3.000
 31B  H14  C16  N5   109.30  3.000
 31B  H13  C16  N5   107.99  3.000
 31B  H14  C16  C17  110.10  3.000
 31B  H13  C16  C17  110.05  3.000
 31B  N5   C16  C17  112.04  3.000
 31B  H15  N5   C15  118.00  3.000
 31B  H15  N5   C16  119.00  3.000
 31B  C15  N5   C16  122.80  3.000
 31B  C14  C15  O10  121.69  3.000
 31B  C14  C15  N5   115.51  3.000
 31B  O10  C15  N5   122.80  3.000
 31B  H16  C14  C1   107.65  3.000
 31B  H16  C14  O9   111.27  3.000
 31B  C1   C14  O9   112.31  3.000
 31B  H16  C14  C15  105.47  3.000
 31B  C1   C14  C15  111.17  3.000
 31B  O9   C14  C15  108.77  3.000
 31B  H17  O9   C14  108.09  3.000
 31B  C3   C1   C2   106.27  3.000
 31B  C3   C1   C    108.88  3.000
 31B  C2   C1   C    109.42  3.000
 31B  C3   C1   C14  109.80  3.000
 31B  C2   C1   C14  110.86  3.000
 31B  C    C1   C14  111.47  3.000
 31B  H20  C    H19  107.66  3.000
 31B  H20  C    H18  107.39  3.000
 31B  H19  C    H18  107.62  3.000
 31B  H20  C    C1   111.83  3.000
 31B  H19  C    C1   112.20  3.000
 31B  H18  C    C1   109.93  3.000
 31B  H23  C2   H22  108.01  3.000
 31B  H23  C2   H21  107.55  3.000
 31B  H22  C2   H21  106.86  3.000
 31B  H23  C2   C1   111.95  3.000
 31B  H22  C2   C1   111.74  3.000
 31B  H21  C2   C1   110.50  3.000
 31B  H25  C3   H24  106.58  3.000
 31B  H25  C3   O    111.63  3.000
 31B  H24  C3   O    106.99  3.000
 31B  H25  C3   C1   110.40  3.000
 31B  H24  C3   C1   107.56  3.000
 31B  O    C3   C1   113.31  3.000
 31B  P    O    C3   123.08  3.000
 31B  O3   P    O2   105.49  3.000
 31B  O2   P    O1   120.53  3.000
 31B  O3   P    O1   109.87  3.000
 31B  O1   P    O    110.02  3.000
 31B  O2   P    O    109.20  3.000
 31B  O3   P    O     99.63  3.000
 31B  P1   O3   P    128.42  3.000
 31B  O6   P1   O5   106.28  3.000
 31B  O5   P1   O4   121.58  3.000
 31B  O6   P1   O4   108.47  3.000
 31B  O5   P1   O3   111.09  3.000
 31B  O4   P1   O3   109.22  3.000
 31B  O6   P1   O3    97.37  3.000
 31B  H29  C4   H28  106.40  3.000
 31B  H29  C4   O6   107.73  3.000
 31B  H28  C4   O6   112.54  3.000
 31B  H29  C4   C5   108.37  3.000
 31B  H28  C4   C5   107.86  3.000
 31B  O6   C4   C5   113.62  3.000
 31B  H30  C5   O8   108.86  3.000
 31B  H30  C5   C13  106.53  3.000
 31B  O8   C5   C13  106.73  3.000
 31B  H30  C5   C4   105.07  3.000
 31B  O8   C5   C4   109.56  3.000
 31B  C13  C5   C4   119.70  3.000
 31B  H31  C13  O14  112.04  3.000
 31B  H31  C13  C12  111.15  3.000
 31B  O14  C13  C12  108.14  3.000
 31B  H31  C13  C5   108.50  3.000
 31B  O14  C13  C5   117.15  3.000
 31B  C12  C13  C5    99.14  3.000
 31B  C6   O8   C5   110.55  3.000
 31B  H32  C12  C6   106.44  3.000
 31B  H32  C12  O7   111.55  3.000
 31B  C6   C12  O7   116.14  3.000
 31B  H32  C12  C13  107.81  3.000
 31B  C6   C12  C13  101.75  3.000
 31B  O7   C12  C13  112.39  3.000
 31B  H33  O7   C12  108.57  3.000
 31B  H34  C6   C7   107.62  3.000
 31B  H34  C6   C12  110.11  3.000
 31B  C7   C6   C12  114.82  3.000
 31B  H34  C6   O8   109.73  3.000
 31B  C7   C6   O8   110.10  3.000
 31B  C12  C6   O8   104.40  3.000
 31B  C4   O6   P1   119.79  3.000
 31B  N    C7   N4   112.94  3.000
 31B  N4   C7   C6   121.96  3.000
 31B  N    C7   C6   125.07  3.000
 31B  H35  N4   C11  127.20  3.000
 31B  H35  N4   C7   125.49  3.000
 31B  C11  N4   C7   107.09  3.000
 31B  N3   C11  C8   126.28  3.000
 31B  N3   C11  N4   128.85  3.000
 31B  C8   C11  N4   104.87  3.000
 31B  C9   C8   N    132.93  3.000
 31B  C9   C8   C11  116.32  3.000
 31B  N    C8   C11  110.75  3.000
 31B  C8   N    C7   104.33  3.000
 31B  C10  N3   C11  111.71  3.000
 31B  H37  C10  N2   115.33  3.000
 31B  H37  C10  N3   116.11  3.000
 31B  N2   C10  N3   128.56  3.000
 31B  C9   N2   C10  119.03  3.000
 31B  N1   C9   N2   119.16  3.000
 31B  N2   C9   C8   118.10  3.000
 31B  N1   C9   C8   122.73  3.000
 31B  H39  N1   H38  118.02  3.000
 31B  H39  N1   C9   120.72  3.000
 31B  H38  N1   C9   119.98  3.000
 31B  H40  O14  C13  111.03  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
 31B  CONST_01  C25  C26  C27  C22     0.00   0.0  0
 31B  CONST_02  C25  C24  C23  C22     0.00   0.0  0
 31B  CONST_03  C24  C25  C26  C27     0.00   0.0  0
 31B  CONST_04  C24  C23  C22  C27     0.00   0.0  0
 31B  CONST_05  C23  C22  C27  C26     0.00   0.0  0
 31B  CONST_06  C23  C24  C25  C26     0.00   0.0  0
 31B  CONST_07  C9   C8   N    C7    180.00   0.0  0
 31B  CONST_08  C11  C8   N    C7      0.00   0.0  0
 31B  CONST_09  C8   C11  N4   C7      0.00   0.0  0
 31B  CONST_10  N3   C11  N4   C7    180.00   0.0  0
 31B  CONST_11  C8   N    C7   N4      0.00   0.0  0
 31B  CONST_12  N    C8   C11  N4      0.00   0.0  0
 31B  CONST_13  C9   C8   C11  N4    180.00   0.0  0
 31B  CONST_14  C10  N3   C11  N4    180.00   0.0  0
 31B  CONST_15  N2   C9   C8   C11     0.00   0.0  0
 31B  CONST_16  N    C7   N4   C11     0.00   0.0  0
 31B  CONST_17  N2   C10  N3   C11     0.00   0.0  0
 31B  CONST_18  C10  N2   C9   C8      0.00   0.0  0
 31B  CONST_19  C10  N3   C11  C8      0.00   0.0  0
 31B  CONST_20  N2   C9   C8   N     180.00   0.0  0
 31B  CONST_21  N3   C11  C8   N     180.00   0.0  0
 31B  CONST_22  C9   C8   C11  N3      0.00   0.0  0
 31B  CONST_23  C9   N2   C10  N3      0.00   0.0  0
 31B  CONST_24  C8   N    C7   C6    180.00   0.0  0
 31B  CONST_25  C11  N4   C7   C6    180.00   0.0  0
 31B  CONST_26  C26  C27  C22  C21   180.00   0.0  0
 31B  CONST_27  C24  C23  C22  C21   180.00   0.0  0
 31B  CONST_28  N1   C9   C8   C11   180.00   0.0  0
 31B  CONST_29  N1   C9   C8   N       0.00   0.0  0
 31B  CONST_30  N1   C9   N2   C10   180.00   0.0  0
 31B  CONST_31  H2   C26  C27  C22   180.00   0.0  0
 31B  CONST_32  H4   C24  C23  C22   180.00   0.0  0
 31B  CONST_33  H3   C25  C26  C27   180.00   0.0  0
 31B  CONST_34  H5   C23  C22  C27   180.00   0.0  0
 31B  CONST_35  H1   C27  C26  C25   180.00   0.0  0
 31B  CONST_36  H35  N4   C7   C6      0.00   0.0  0
 31B  CONST_37  H37  C10  N3   C11   180.00   0.0  0
 31B  CONST_38  H38  N1   C9   C8    180.00   0.0  0
 31B  CONST_39  H39  N1   C9   C8      0.00   0.0  0
 31B  CONST_40  O11  C18  N6   C19     0.00   0.0  0
 31B  CONST_41  C17  C18  N6   C19   180.00   0.0  0
 31B  CONST_42  O10  C15  N5   C16     0.00   0.0  0
 31B  CONST_43  C14  C15  N5   C16   180.00   0.0  0
 31B  CONST_44  H10  N6   C18  O11   180.00   0.0  0
 31B  CONST_45  H15  N5   C15  O10   180.00   0.0  0
 31B  Var_01    C27  C22  C21  O13    -3.27  30.0  2
 31B  Var_02    C5   C4   O6   P1    117.46  30.0  3
 31B  Var_03    C19  C20  O12  C21   -84.18  30.0  1
 31B  Var_04    N6   C19  C20  O12   -59.40  30.0  3
 31B  Var_05    C18  N6   C19  C20   -84.41  30.0  3
 31B  Var_06    C16  C17  C18  N6    135.96  30.0  3
 31B  Var_07    N5   C16  C17  C18   174.17  30.0  3
 31B  Var_08    C15  N5   C16  C17   -83.49  30.0  3
 31B  Var_09    O    C3   C1   C14    62.65  30.0  3
 31B  Var_10    O3   P    O    C3    130.18  30.0  3
 31B  Var_11    O6   P1   O3   P    -162.06  30.0  1
 31B  Var_12    H18  C    C1   C14  -173.20  30.0  3
 31B  Var_13    H21  C2   C1   C14   173.90  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
 31B  chir_01  C14  C15  O9   C1   positiv
 31B  chir_04  C5   C13  C4   O8   positiv
 31B  chir_05  C13  O14  C5   C12  positiv
 31B  chir_06  C12  O7   C13  C6   positiv
 31B  chir_07  C6   O8   C12  C7   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
 31B  plan-1  C21  0.020
 31B  plan-1  C22  0.020
 31B  plan-1  C27  0.020
 31B  plan-1  C26  0.020
 31B  plan-1  C25  0.020
 31B  plan-1  C24  0.020
 31B  plan-1  C23  0.020
 31B  plan-1  H1   0.020
 31B  plan-1  H2   0.020
 31B  plan-1  H3   0.020
 31B  plan-1  H4   0.020
 31B  plan-1  H5   0.020
 31B  plan-2  C6   0.020
 31B  plan-2  C7   0.020
 31B  plan-2  N4   0.020
 31B  plan-2  C11  0.020
 31B  plan-2  C8   0.020
 31B  plan-2  N    0.020
 31B  plan-2  N3   0.020
 31B  plan-2  C10  0.020
 31B  plan-2  N2   0.020
 31B  plan-2  C9   0.020
 31B  plan-2  N1   0.020
 31B  plan-2  H35  0.020
 31B  plan-2  H37  0.020
 31B  plan-3  C16  0.020
 31B  plan-3  N5   0.020
 31B  plan-3  C15  0.020
 31B  plan-3  O10  0.020
 31B  plan-3  C14  0.020
 31B  plan-3  H15  0.020
 31B  plan-4  C9   0.020
 31B  plan-4  N1   0.020
 31B  plan-4  H38  0.020
 31B  plan-4  H39  0.020
 31B  plan-5  C19  0.020
 31B  plan-5  N6   0.020
 31B  plan-5  C18  0.020
 31B  plan-5  O11  0.020
 31B  plan-5  C17  0.020
 31B  plan-5  H10  0.020
 31B  plan-6  O13  0.020
 31B  plan-6  C21  0.020
 31B  plan-6  C22  0.020
 31B  plan-6  O12  0.020

