# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 17:21:20 2022
#   Inital geometry file: a 169 line input string
#   Ligand name: 7-[(3R,4S,6S,10R)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.1~3,6~.1~11,14~]docosa-1(20),11(21),12,16,18-pentaen-10-yl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cc([C@H]2CCN[C@H]3C[C@H](Cc4ccccc4)[C@@H](C3)Oc5cccc(Cn6cc2cn6)c5)c7nn[nH]c7n1
#
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
 XS1  XS1  7-[(3R,4S,6S,10R)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.1~3,6~.1~11,14~]docosa-1(20),11(21),12,16,18-pentaen-10-yl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine  ligand  71  39  .  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_XS1
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
 XS1  C13  C  CR5   0  -0.078  163.3477  52.6918  42.1276
 XS1  C18  C  CR16  0  -0.323  161.1699  57.5118  40.3214
 XS1  C17  C  CR16  0  -0.228  160.5227  58.4336  41.1343
 XS1  C16  C  CR16  0  -0.361  160.6260  58.3645  42.5140
 XS1  C15  C  CR6   0   0.411  161.4060  57.3658  43.0954
 XS1  C19  C  CR6   0   0.077  161.9603  56.5253  40.8987
 XS1  C20  C  CR16  0  -0.407  162.0974  56.4725  42.2804
 XS1  C21  C  CH2   0  -0.532  161.1596  54.8952  44.8447
 XS1  C22  C  CH2   0  -0.474  162.2253  54.9116  47.0528
 XS1  C23  C  CR15  0  -0.288  161.9312  56.3483  46.6109
 XS1  C24  C  CH2   0  -0.518  160.5959  56.8500  47.1792
 XS1  C11  C  CR15  0   0.004  162.4683  53.4165  41.3570
 XS1  C12  C  CR15  0  -0.088  164.5869  53.3247  41.9017
 XS1  C27  C  CR16  0  -0.237  160.8677  60.6406  47.2699
 XS1  C1   C  CR16  0  -0.498  162.2734  49.4055  41.9022
 XS1  C2   C  CR6   0   0.496  162.5259  48.1806  41.2025
 XS1  N1   N  N     0  -0.488  163.7441  47.7486  40.9033
 XS1  C3   C  CR56  0   0.473  164.7108  48.5630  41.3089
 XS1  C4   C  CR56  0   0.004  164.5876  49.7717  41.9897
 XS1  C5   C  CR6   0   0.311  163.2902  50.2277  42.3082
 XS1  C6   C  CH1   0  -0.451  163.0189  51.5284  43.0196
 XS1  N3   N  NR15  0  -0.525  166.0437  48.4238  41.1672
 XS1  N4   N  N     0  -0.073  166.6907  49.4555  41.7138
 XS1  N5   N  N     0  -0.326  165.8361  50.2680  42.2072
 XS1  C7   C  CH2   0  -0.459  163.7532  51.5989  44.3716
 XS1  C8   C  CH2   0  -0.287  163.4112  52.8326  45.1972
 XS1  N6   N  NH1   0  -0.605  162.1010  52.7388  45.8267
 XS1  C9   C  CR15  0  -0.075  161.4359  54.0052  46.0860
 XS1  C10  C  CR15  0   0.054  161.9524  56.1793  45.0898
 XS1  O1   O  O2    0  -0.482  161.4437  57.3301  44.4421
 XS1  N7   N  NR5   0  -0.279  163.1773  54.3861  40.7452
 XS1  N8   N  N     0  -0.279  164.4660  54.3501  41.0804
 XS1  C14  C  CH2   0  -0.327  162.6459  55.5089  40.0125
 XS1  C25  C  CR6   0   0.177  160.3009  58.3080  46.9462
 XS1  C26  C  CR16  0  -0.318  161.1336  59.2934  47.4743
 XS1  C28  C  CR16  0  -0.278  159.7541  61.0288  46.5358
 XS1  C29  C  CR16  0  -0.241  158.9090  60.0571  46.0157
 XS1  C30  C  CR16  0  -0.313  159.1836  58.7114  46.2204
 XS1  H19  H  HCR6  0   0.247  161.0502  57.5557  39.2456
 XS1  H18  H  HCR6  0   0.254  159.9086  59.2050  40.6875
 XS1  H17  H  HCR6  0   0.260  160.0962  59.0671  43.1455
 XS1  H20  H  HCR6  0   0.280  162.7357  55.7210  42.7220
 XS1  H21  H  HCH2  0   0.250  160.0943  55.1273  44.7674
 XS1  H22  H  HCH2  0   0.260  161.4367  54.3852  43.9212
 XS1  H24  H  HCH2  0   0.246  161.9633  54.7337  48.0966
 XS1  H23  H  HCH2  0   0.253  163.2975  54.7245  46.9606
 XS1  H25  H  HCR5  0   0.252  162.7280  57.0224  46.9367
 XS1  H26  H  HCH2  0   0.249  159.7653  56.2464  46.8033
 XS1  H27  H  HCH2  0   0.250  160.6239  56.6735  48.2590
 XS1  H13  H  HCR5  0   0.292  161.4020  53.3191  41.2220
 XS1  H14  H  HCR5  0   0.259  165.5525  53.0637  42.3070
 XS1  H1   H  HCR6  0   0.271  161.2448  49.6803  42.1029
 XS1  H2   H  HNH2  0   0.393  161.6528  46.5018  40.4597
 XS1  H3   H  HNH2  0   0.403  160.5619  47.6113  41.1656
 XS1  H4   H  HCH1  0   0.270  161.9407  51.5602  43.2063
 XS1  H5   H  HNR5  0   0.425  166.5634  47.6771  40.7294
 XS1  H6   H  HCH2  0   0.243  163.5234  50.6994  44.9500
 XS1  H7   H  HCH2  0   0.251  164.8296  51.5857  44.1979
 XS1  H9   H  HCH2  0   0.229  164.1759  52.9439  45.9709
 XS1  H8   H  HCH2  0   0.213  163.5102  53.7170  44.5507
 XS1  H33  H  HNH1  0   0.348  161.4849  52.1721  45.2576
 XS1  H11  H  HCR5  0   0.244  160.4784  53.7515  46.5463
 XS1  H12  H  HCR5  0   0.235  163.0008  56.0263  44.7966
 XS1  H16  H  HCH2  0   0.288  163.4773  55.9630  39.4728
 XS1  H15  H  HCH2  0   0.278  161.9437  55.1408  39.2628
 XS1  H28  H  HCR6  0   0.242  162.0037  59.0060  48.0539
 XS1  H30  H  HCR6  0   0.248  159.5447  62.0785  46.3748
 XS1  H31  H  HCR6  0   0.248  158.0351  60.3464  45.4455
 XS1  H32  H  HCR6  0   0.239  158.5227  57.9609  45.8024
 XS1  N2   N  NH2   0  -0.836  161.4788  47.4345  40.7939
 XS1  H29  H  HCR6  0   0.248  161.5298  61.3888  47.6872

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
 XS1  C14  N7   single    1.442  0.020  1.442
 XS1  C14  C19  single    1.513  0.020  1.513
 XS1  C18  C19  single    1.390  0.020  1.390
 XS1  C18  C17  aromatic  1.389  0.020  1.389
 XS1  N7   N8   aromatic  1.332  0.020  1.332
 XS1  N7   C11  aromatic  1.348  0.020  1.348
 XS1  C19  C20  aromatic  1.389  0.020  1.389
 XS1  C17  C16  aromatic  1.385  0.020  1.385
 XS1  N2   C2   single    1.349  0.020  1.349
 XS1  N8   C12  aromatic  1.319  0.020  1.319
 XS1  N1   C2   aromatic  1.327  0.020  1.327
 XS1  N1   C3   aromatic  1.328  0.020  1.328
 XS1  C11  C13  aromatic  1.376  0.020  1.376
 XS1  C2   C1   aromatic  1.433  0.020  1.433
 XS1  N3   C3   aromatic  1.348  0.020  1.348
 XS1  N3   N4   aromatic  1.335  0.020  1.335
 XS1  C3   C4   aromatic  1.393  0.020  1.393
 XS1  C12  C13  aromatic  1.410  0.020  1.410
 XS1  C1   C5   aromatic  1.369  0.020  1.369
 XS1  C13  C6   single    1.502  0.020  1.502
 XS1  N4   N5   aromatic  1.278  0.020  1.278
 XS1  C20  C15  aromatic  1.393  0.020  1.393
 XS1  C4   C5   aromatic  1.412  0.020  1.412
 XS1  C4   N5   aromatic  1.361  0.020  1.361
 XS1  C16  C15  single    1.394  0.020  1.394
 XS1  C5   C6   single    1.507  0.020  1.507
 XS1  C15  O1   single    1.348  0.020  1.348
 XS1  C6   C7   single    1.540  0.020  1.540
 XS1  O1   C10  single    1.415  0.020  1.415
 XS1  C7   C8   single    1.523  0.020  1.523
 XS1  C21  C10  single    1.529  0.020  1.529
 XS1  C21  C9   single    1.552  0.020  1.552
 XS1  C10  C23  single    1.531  0.020  1.531
 XS1  C8   N6   single    1.457  0.020  1.457
 XS1  N6   C9   single    1.454  0.020  1.454
 XS1  C9   C22  single    1.543  0.020  1.543
 XS1  C30  C29  aromatic  1.389  0.020  1.389
 XS1  C30  C25  aromatic  1.392  0.020  1.392
 XS1  C29  C28  aromatic  1.389  0.020  1.389
 XS1  C23  C22  single    1.532  0.020  1.532
 XS1  C23  C24  single    1.536  0.020  1.536
 XS1  C24  C25  single    1.506  0.020  1.506
 XS1  C25  C26  aromatic  1.394  0.020  1.394
 XS1  C28  C27  aromatic  1.389  0.020  1.389
 XS1  C26  C27  aromatic  1.388  0.020  1.388
 XS1  C18  H19  single    0.930  0.020  1.080
 XS1  C17  H18  single    0.930  0.020  1.080
 XS1  C16  H17  single    0.930  0.020  1.080
 XS1  C20  H20  single    0.930  0.020  1.080
 XS1  C21  H21  single    0.970  0.020  1.090
 XS1  C21  H22  single    0.970  0.020  1.090
 XS1  C22  H24  single    0.970  0.020  1.090
 XS1  C22  H23  single    0.970  0.020  1.090
 XS1  C23  H25  single    0.970  0.020  1.090
 XS1  C24  H26  single    0.970  0.020  1.090
 XS1  C24  H27  single    0.970  0.020  1.090
 XS1  C11  H13  single    0.930  0.020  1.080
 XS1  C12  H14  single    0.930  0.020  1.080
 XS1  C27  H29  single    0.930  0.020  1.080
 XS1  C1   H1   single    0.930  0.020  1.080
 XS1  N2   H2   single    0.890  0.020  1.040
 XS1  N2   H3   single    0.890  0.020  1.040
 XS1  C6   H4   single    0.970  0.020  1.090
 XS1  N3   H5   single    0.860  0.020  1.020
 XS1  C7   H6   single    0.970  0.020  1.090
 XS1  C7   H7   single    0.970  0.020  1.090
 XS1  C8   H9   single    0.970  0.020  1.090
 XS1  C8   H8   single    0.970  0.020  1.090
 XS1  N6   H33  single    0.890  0.020  1.040
 XS1  C9   H11  single    0.970  0.020  1.090
 XS1  C10  H12  single    0.970  0.020  1.090
 XS1  C14  H16  single    0.970  0.020  1.090
 XS1  C14  H15  single    0.970  0.020  1.090
 XS1  C26  H28  single    0.930  0.020  1.080
 XS1  C28  H30  single    0.930  0.020  1.080
 XS1  C29  H31  single    0.930  0.020  1.080
 XS1  C30  H32  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
 XS1  C6   C13  C12  129.43  3.000
 XS1  C6   C13  C11  126.91  3.000
 XS1  C12  C13  C11  103.63  3.000
 XS1  H19  C18  C19  120.28  3.000
 XS1  H19  C18  C17  120.19  3.000
 XS1  C19  C18  C17  119.53  3.000
 XS1  H18  C17  C16  119.27  3.000
 XS1  H18  C17  C18  119.71  3.000
 XS1  C16  C17  C18  121.00  3.000
 XS1  H17  C16  C15  119.68  3.000
 XS1  H17  C16  C17  120.79  3.000
 XS1  C15  C16  C17  119.52  3.000
 XS1  O1   C15  C20  123.62  3.000
 XS1  O1   C15  C16  116.83  3.000
 XS1  C20  C15  C16  119.54  3.000
 XS1  C14  C19  C20  120.82  3.000
 XS1  C20  C19  C18  119.75  3.000
 XS1  C14  C19  C18  119.43  3.000
 XS1  H20  C20  C19  119.42  3.000
 XS1  H20  C20  C15  120.01  3.000
 XS1  C19  C20  C15  120.56  3.000
 XS1  H22  C21  H21  106.68  3.000
 XS1  H22  C21  C10  113.37  3.000
 XS1  H21  C21  C10  109.78  3.000
 XS1  H22  C21  C9   111.34  3.000
 XS1  H21  C21  C9   110.60  3.000
 XS1  C10  C21  C9   105.13  3.000
 XS1  H23  C22  H24  106.77  3.000
 XS1  H23  C22  C9   110.41  3.000
 XS1  H24  C22  C9   112.39  3.000
 XS1  H23  C22  C23  108.96  3.000
 XS1  H24  C22  C23  112.51  3.000
 XS1  C9   C22  C23  105.79  3.000
 XS1  H25  C23  C10  110.74  3.000
 XS1  H25  C23  C24  108.79  3.000
 XS1  C10  C23  C24  114.58  3.000
 XS1  H25  C23  C22  110.64  3.000
 XS1  C24  C23  C22  111.51  3.000
 XS1  C10  C23  C22  100.40  3.000
 XS1  H27  C24  H26  105.64  3.000
 XS1  H27  C24  C25  108.29  3.000
 XS1  H26  C24  C25  109.43  3.000
 XS1  H27  C24  C23  106.87  3.000
 XS1  H26  C24  C23  110.67  3.000
 XS1  C25  C24  C23  115.44  3.000
 XS1  H13  C11  N7   121.86  3.000
 XS1  H13  C11  C13  130.85  3.000
 XS1  N7   C11  C13  107.27  3.000
 XS1  H14  C12  N8   120.25  3.000
 XS1  H14  C12  C13  128.15  3.000
 XS1  N8   C12  C13  111.60  3.000
 XS1  H29  C27  C28  120.05  3.000
 XS1  H29  C27  C26  119.79  3.000
 XS1  C28  C27  C26  120.17  3.000
 XS1  H1   C1   C5   119.85  3.000
 XS1  H1   C1   C2   118.33  3.000
 XS1  C5   C1   C2   121.82  3.000
 XS1  N2   C2   N1   117.66  3.000
 XS1  N1   C2   C1   123.38  3.000
 XS1  N2   C2   C1   118.94  3.000
 XS1  C3   N1   C2   113.58  3.000
 XS1  N3   C3   C4   103.21  3.000
 XS1  C4   C3   N1   128.12  3.000
 XS1  N3   C3   N1   128.67  3.000
 XS1  N5   C4   C5   133.57  3.000
 XS1  N5   C4   C3   108.27  3.000
 XS1  C5   C4   C3   118.16  3.000
 XS1  C6   C5   C4   123.42  3.000
 XS1  C6   C5   C1   121.64  3.000
 XS1  C4   C5   C1   114.93  3.000
 XS1  H4   C6   C7   108.58  3.000
 XS1  H4   C6   C5   106.43  3.000
 XS1  C7   C6   C5   111.60  3.000
 XS1  H4   C6   C13  107.11  3.000
 XS1  C7   C6   C13  112.42  3.000
 XS1  C5   C6   C13  110.41  3.000
 XS1  H5   N3   N4   119.98  3.000
 XS1  H5   N3   C3   129.13  3.000
 XS1  N4   N3   C3   110.88  3.000
 XS1  N5   N4   N3   108.99  3.000
 XS1  N4   N5   C4   108.65  3.000
 XS1  H7   C7   H6   106.35  3.000
 XS1  H7   C7   C8   108.53  3.000
 XS1  H6   C7   C8   109.40  3.000
 XS1  H7   C7   C6   109.29  3.000
 XS1  H6   C7   C6   109.05  3.000
 XS1  C8   C7   C6   113.94  3.000
 XS1  H8   C8   H9   105.73  3.000
 XS1  H8   C8   N6   112.75  3.000
 XS1  H9   C8   N6   109.25  3.000
 XS1  H8   C8   C7   108.21  3.000
 XS1  H9   C8   C7   107.99  3.000
 XS1  N6   C8   C7   112.58  3.000
 XS1  H33  N6   C9   108.03  3.000
 XS1  H33  N6   C8   109.91  3.000
 XS1  C9   N6   C8   115.63  3.000
 XS1  H11  C9   N6   105.90  3.000
 XS1  H11  C9   C22  108.72  3.000
 XS1  N6   C9   C22  112.92  3.000
 XS1  H11  C9   C21  108.31  3.000
 XS1  C22  C9   C21  104.80  3.000
 XS1  N6   C9   C21  115.99  3.000
 XS1  H12  C10  O1   109.51  3.000
 XS1  H12  C10  C23  107.08  3.000
 XS1  O1   C10  C23  111.11  3.000
 XS1  H12  C10  C21  109.56  3.000
 XS1  C23  C10  C21  104.18  3.000
 XS1  O1   C10  C21  115.03  3.000
 XS1  C10  O1   C15  119.27  3.000
 XS1  C14  N7   N8   120.35  3.000
 XS1  N8   N7   C11  112.04  3.000
 XS1  C14  N7   C11  126.64  3.000
 XS1  N7   N8   C12  105.44  3.000
 XS1  H15  C14  H16  106.93  3.000
 XS1  H15  C14  N7   108.88  3.000
 XS1  H16  C14  N7   107.14  3.000
 XS1  H15  C14  C19  109.73  3.000
 XS1  H16  C14  C19  110.84  3.000
 XS1  N7   C14  C19  113.10  3.000
 XS1  C30  C25  C26  118.17  3.000
 XS1  C26  C25  C24  120.59  3.000
 XS1  C30  C25  C24  121.23  3.000
 XS1  H28  C26  C25  119.64  3.000
 XS1  H28  C26  C27  119.31  3.000
 XS1  C25  C26  C27  121.05  3.000
 XS1  H30  C28  C29  120.33  3.000
 XS1  H30  C28  C27  120.31  3.000
 XS1  C29  C28  C27  119.35  3.000
 XS1  H31  C29  C30  119.75  3.000
 XS1  H31  C29  C28  120.09  3.000
 XS1  C30  C29  C28  120.17  3.000
 XS1  H32  C30  C29  119.58  3.000
 XS1  H32  C30  C25  119.33  3.000
 XS1  C29  C30  C25  121.09  3.000
 XS1  H3   N2   H2   116.34  3.000
 XS1  H3   N2   C2   119.92  3.000
 XS1  H2   N2   C2   118.63  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
 XS1  CONST_01  N8   N7   C11  C13     0.00   0.0  0
 XS1  CONST_02  N7   N8   C12  C13     0.00   0.0  0
 XS1  CONST_03  C15  C20  C19  C18     0.00   0.0  0
 XS1  CONST_04  C15  C16  C17  C18     0.00   0.0  0
 XS1  CONST_05  C20  C19  C18  C17     0.00   0.0  0
 XS1  CONST_06  C20  C15  C16  C17     0.00   0.0  0
 XS1  CONST_07  C19  C18  C17  C16     0.00   0.0  0
 XS1  CONST_08  C19  C20  C15  C16     0.00   0.0  0
 XS1  CONST_09  C12  N8   N7   C11     0.00   0.0  0
 XS1  CONST_10  N8   C12  C13  C11     0.00   0.0  0
 XS1  CONST_11  N7   C11  C13  C12     0.00   0.0  0
 XS1  CONST_12  C30  C29  C28  C27     0.00   0.0  0
 XS1  CONST_13  C30  C25  C26  C27     0.00   0.0  0
 XS1  CONST_14  C3   N1   C2   C1      0.00   0.0  0
 XS1  CONST_15  C3   C4   C5   C1      0.00   0.0  0
 XS1  CONST_16  N5   C4   C5   C1    180.00   0.0  0
 XS1  CONST_17  N3   C3   N1   C2    180.00   0.0  0
 XS1  CONST_18  C4   C3   N1   C2      0.00   0.0  0
 XS1  CONST_19  C4   C5   C1   C2      0.00   0.0  0
 XS1  CONST_20  C5   C1   C2   N1      0.00   0.0  0
 XS1  CONST_21  N4   N3   C3   N1    180.00   0.0  0
 XS1  CONST_22  C5   C4   C3   N1      0.00   0.0  0
 XS1  CONST_23  N5   C4   C3   N1    180.00   0.0  0
 XS1  CONST_24  N5   N4   N3   C3      0.00   0.0  0
 XS1  CONST_25  N4   N5   C4   C3      0.00   0.0  0
 XS1  CONST_26  N4   N3   C3   C4      0.00   0.0  0
 XS1  CONST_27  N3   N4   N5   C4      0.00   0.0  0
 XS1  CONST_28  N3   C3   C4   C5    180.00   0.0  0
 XS1  CONST_29  N4   N5   C4   C5    180.00   0.0  0
 XS1  CONST_30  N5   C4   C3   N3      0.00   0.0  0
 XS1  CONST_31  C28  C29  C30  C25     0.00   0.0  0
 XS1  CONST_32  C28  C27  C26  C25     0.00   0.0  0
 XS1  CONST_33  C29  C30  C25  C26     0.00   0.0  0
 XS1  CONST_34  C29  C28  C27  C26     0.00   0.0  0
 XS1  CONST_35  C6   C5   C1   C2    180.00   0.0  0
 XS1  CONST_36  C6   C5   C4   C3    180.00   0.0  0
 XS1  CONST_37  N5   C4   C5   C6      0.00   0.0  0
 XS1  CONST_38  C29  C30  C25  C24   180.00   0.0  0
 XS1  CONST_39  C27  C26  C25  C24   180.00   0.0  0
 XS1  CONST_40  N2   C2   N1   C3    180.00   0.0  0
 XS1  CONST_41  N2   C2   C1   C5    180.00   0.0  0
 XS1  CONST_42  H20  C20  C19  C18   180.00   0.0  0
 XS1  CONST_43  H17  C16  C17  C18   180.00   0.0  0
 XS1  CONST_44  H19  C18  C17  C16   180.00   0.0  0
 XS1  CONST_45  H18  C17  C16  C15   180.00   0.0  0
 XS1  CONST_46  H14  C12  C13  C11   180.00   0.0  0
 XS1  CONST_47  H13  C11  C13  C12   180.00   0.0  0
 XS1  CONST_48  H31  C29  C28  C27   180.00   0.0  0
 XS1  CONST_49  H1   C1   C2   N1    180.00   0.0  0
 XS1  CONST_50  H5   N3   C3   N1      0.00   0.0  0
 XS1  CONST_51  H29  C27  C26  C25   180.00   0.0  0
 XS1  CONST_52  H32  C30  C25  C26   180.00   0.0  0
 XS1  CONST_53  H30  C28  C27  C26   180.00   0.0  0
 XS1  CONST_54  H28  C26  C27  C28   180.00   0.0  0
 XS1  CONST_55  H2   N2   C2   C1    180.00   0.0  0
 XS1  CONST_56  H3   N2   C2   C1      0.00   0.0  0
 XS1  Var_01    N7   C14  C19  C18  -166.97  30.0  1
 XS1  Var_02    N8   N7   C14  C19   -98.04  30.0  1
 XS1  Var_03    N6   C8   C7   C6     75.71  30.0  1
 XS1  Var_04    C9   N6   C8   C7   -152.55  30.0  1
 XS1  Var_05    C30  C25  C24  C23   119.22  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
 XS1  chir_01  C23  C10  C22  C24  positiv
 XS1  chir_02  C6   C13  C5   C7   negativ
 XS1  chir_03  C9   N6   C21  C22  positiv
 XS1  chir_04  C10  O1   C23  C21  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
 XS1  plan-1  C13  0.020
 XS1  plan-1  C11  0.020
 XS1  plan-1  C12  0.020
 XS1  plan-1  C6   0.020
 XS1  plan-1  N7   0.020
 XS1  plan-1  N8   0.020
 XS1  plan-1  C14  0.020
 XS1  plan-1  H13  0.020
 XS1  plan-1  H14  0.020
 XS1  plan-2  C18  0.020
 XS1  plan-2  C17  0.020
 XS1  plan-2  C16  0.020
 XS1  plan-2  C15  0.020
 XS1  plan-2  C19  0.020
 XS1  plan-2  C20  0.020
 XS1  plan-2  O1   0.020
 XS1  plan-2  C14  0.020
 XS1  plan-2  H19  0.020
 XS1  plan-2  H18  0.020
 XS1  plan-2  H17  0.020
 XS1  plan-2  H20  0.020
 XS1  plan-3  C24  0.020
 XS1  plan-3  C27  0.020
 XS1  plan-3  C25  0.020
 XS1  plan-3  C26  0.020
 XS1  plan-3  C28  0.020
 XS1  plan-3  C29  0.020
 XS1  plan-3  C30  0.020
 XS1  plan-3  H28  0.020
 XS1  plan-3  H30  0.020
 XS1  plan-3  H31  0.020
 XS1  plan-3  H32  0.020
 XS1  plan-3  H29  0.020
 XS1  plan-4  C1   0.020
 XS1  plan-4  C2   0.020
 XS1  plan-4  N1   0.020
 XS1  plan-4  C3   0.020
 XS1  plan-4  C4   0.020
 XS1  plan-4  C5   0.020
 XS1  plan-4  C6   0.020
 XS1  plan-4  N3   0.020
 XS1  plan-4  N4   0.020
 XS1  plan-4  N5   0.020
 XS1  plan-4  H1   0.020
 XS1  plan-4  H5   0.020
 XS1  plan-4  N2   0.020
 XS1  plan-5  C2   0.020
 XS1  plan-5  H2   0.020
 XS1  plan-5  H3   0.020
 XS1  plan-5  N2   0.020

