# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 21:04:54 2021
#   Inital geometry file: a 212 line input string
#   Ligand name: (3~{S})-3-cyclopropyl-3-[2-[1-[2-[2,2-dimethylpropyl-(6-methylpyridin-2-yl)carbamoyl]-5-methoxy-phenyl]piperidin-4-yl]-1-benzofuran-6-yl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(C(=O)N(CC(C)(C)C)c2cccc(C)n2)c(c1)N3CCC(CC3)c4oc5cc(ccc5c4)[C@@H](CC(O)=O)C6CC6
#
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
 6XQ  6XQ  '(3~{S})-3-cyclopropyl-3-[2-[1-[2-[2,2-dimethylpropyl-(6-methylpyridin-2-yl)carbamoyl]-5-methoxy-phenyl]piperidin-4-yl]-1-benzofuran-6-yl]propanoic acid'  ligand  91  46  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_6XQ
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
 6XQ  O1   O  O     0  -0.444  20.0526  30.8688  19.0804
 6XQ  C7   C  CR6   0   0.197  19.5492  31.7115  23.7289
 6XQ  O2   O  OH1   0  -0.593  21.8122  30.3140  20.3316
 6XQ  C6   C  C     0   0.537  20.5338  30.6406  20.1626
 6XQ  C1   C  CH2   0  -0.488  21.2339  33.7242  20.9340
 6XQ  N1   N  NT    0  -0.508  19.2596  31.4497  32.3840
 6XQ  C5   C  CH2   0  -0.524  19.7855  30.6754  21.4671
 6XQ  C4   C  CH1   0  -0.396  20.2770  31.7914  22.4071
 6XQ  C3   C  CH1   0  -0.214  20.1236  33.1520  21.7633
 6XQ  C2   C  CH2   0  -0.482  20.9176  34.3078  22.2792
 6XQ  O3   O  O     0  -0.475  16.3618  32.4075  33.2682
 6XQ  N2   N  NT    0  -0.536  17.4613  34.3447  33.6742
 6XQ  C31  C  CH2   0  -0.285  16.4049  35.1565  33.0806
 6XQ  C32  C  CT    0  -0.088  16.6773  35.6684  31.6538
 6XQ  C35  C  CH3   0  -0.643  15.3664  36.2827  31.1589
 6XQ  C34  C  CH3   0  -0.654  17.7598  36.7507  31.6399
 6XQ  C33  C  CH3   0  -0.656  17.0863  34.5197  30.7355
 6XQ  C25  C  CR6   0   0.441  18.6217  34.9928  34.1659
 6XQ  N3   N  N     0  -0.392  19.7806  34.6241  33.6549
 6XQ  C29  C  CR6   0   0.242  20.8988  35.1890  34.1031
 6XQ  C30  C  CH3   0  -0.723  22.1849  34.6896  33.5216
 6XQ  C28  C  CR16  0  -0.355  20.8762  36.1949  35.0636
 6XQ  C27  C  CR16  0  -0.147  19.6538  36.5964  35.5802
 6XQ  C26  C  CR16  0  -0.330  18.4974  35.9808  35.1367
 6XQ  C23  C  CR6   0  -0.151  18.3958  32.2590  34.4807
 6XQ  C22  C  CR16  0  -0.254  18.4646  32.3486  35.8654
 6XQ  C21  C  CR16  0  -0.348  19.4797  31.7302  36.5707
 6XQ  C20  C  CR6   0   0.395  20.4586  31.0149  35.8812
 6XQ  O4   O  O2    0  -0.473  21.4321  30.4621  36.6302
 6XQ  C36  C  CH3   0  -0.438  22.4990  29.8032  35.9783
 6XQ  C19  C  CR16  0  -0.443  20.3855  30.9045  34.4948
 6XQ  C18  C  CR6   0   0.376  19.3530  31.5213  33.7897
 6XQ  C17  C  CH2   0  -0.292  18.4409  30.3503  31.8930
 6XQ  C16  C  CH2   0  -0.441  18.0746  30.5778  30.4366
 6XQ  C37  C  CH2   0  -0.308  20.5053  31.5708  31.6531
 6XQ  C38  C  CH2   0  -0.427  20.2202  31.8528  30.1868
 6XQ  C15  C  CH1   0  -0.379  19.3281  30.7586  29.5846
 6XQ  C14  C  CR5   0   0.445  18.9920  31.0469  28.1665
 6XQ  O5   O  O     0  -0.469  20.0337  31.0150  27.2832
 6XQ  C9   C  CR56  0   0.370  19.5364  31.3188  26.0641
 6XQ  C8   C  CR16  0  -0.434  20.2523  31.3891  24.8824
 6XQ  C13  C  CR15  0  -0.442  17.8372  31.3678  27.5408
 6XQ  C10  C  CR56  0   0.066  18.1644  31.5507  26.1535
 6XQ  C11  C  CR16  0  -0.334  17.4662  31.8759  24.9898
 6XQ  C12  C  CR16  0  -0.319  18.1659  31.9502  23.7988
 6XQ  H1   H  HOH1  0   0.480  22.2690  30.3061  19.4772
 6XQ  H2   H  HCH2  0   0.243  22.1461  33.1478  20.8383
 6XQ  H3   H  HCH2  0   0.252  20.9730  34.2911  20.0495
 6XQ  H4   H  HCH2  0   0.262  18.7257  30.8100  21.2482
 6XQ  H5   H  HCH2  0   0.281  19.8991  29.7083  21.9638
 6XQ  H6   H  HCH1  0   0.262  21.3400  31.6255  22.6083
 6XQ  H7   H  HCH1  0   0.255  19.1166  33.3808  21.4256
 6XQ  H8   H  HCH2  0   0.243  21.6145  34.1220  23.0880
 6XQ  H9   H  HCH2  0   0.251  20.4422  35.2793  22.3196
 6XQ  H10  H  HCH2  0   0.247  16.2068  36.0082  33.7366
 6XQ  H11  H  HCH2  0   0.253  15.5004  34.5500  33.0751
 6XQ  H12  H  HCH3  0   0.224  15.0431  37.1077  31.7984
 6XQ  H13  H  HCH3  0   0.228  15.4829  36.6783  30.1482
 6XQ  H14  H  HCH3  0   0.225  14.5627  35.5436  31.1338
 6XQ  H15  H  HCH3  0   0.221  17.5292  37.5515  32.3462
 6XQ  H16  H  HCH3  0   0.234  18.7451  36.3581  31.8916
 6XQ  H17  H  HCH3  0   0.227  17.8338  37.1974  30.6459
 6XQ  H18  H  HCH3  0   0.221  16.3203  33.7430  30.6977
 6XQ  H19  H  HCH3  0   0.220  17.2462  34.8825  29.7176
 6XQ  H20  H  HCH3  0   0.246  18.0131  34.0516  31.0718
 6XQ  H21  H  HCH3  0   0.250  22.1958  34.8123  32.4378
 6XQ  H22  H  HCH3  0   0.249  23.0455  35.2124  33.9346
 6XQ  H23  H  HCH3  0   0.248  22.3015  33.6241  33.7261
 6XQ  H24  H  HCR6  0   0.262  21.7978  36.6511  35.3999
 6XQ  H25  H  HCR6  0   0.272  19.6046  37.3697  36.3352
 6XQ  H26  H  HCR6  0   0.272  17.5327  36.2503  35.5437
 6XQ  H27  H  HCR6  0   0.254  17.7310  32.9347  36.4058
 6XQ  H28  H  HCR6  0   0.259  19.5324  31.8156  37.6486
 6XQ  H29  H  HCH3  0   0.262  23.1908  29.4908  36.7567
 6XQ  H30  H  HCH3  0   0.228  22.1640  28.9169  35.4327
 6XQ  H31  H  HCH3  0   0.226  23.0245  30.4655  35.2849
 6XQ  H32  H  HCR6  0   0.271  21.1293  30.3428  33.9456
 6XQ  H33  H  HCH2  0   0.251  17.5348  30.2867  32.4922
 6XQ  H34  H  HCH2  0   0.199  18.9669  29.3860  31.9960
 6XQ  H35  H  HCH2  0   0.238  17.4431  31.4672  30.3713
 6XQ  H36  H  HCH2  0   0.241  17.4908  29.7298  30.0726
 6XQ  H37  H  HCH2  0   0.194  21.1296  30.6645  31.7255
 6XQ  H38  H  HCH2  0   0.263  21.0762  32.3945  32.0795
 6XQ  H39  H  HCH2  0   0.242  21.1649  31.9186  29.6437
 6XQ  H40  H  HCH2  0   0.236  19.7218  32.8213  30.0975
 6XQ  H41  H  HCH1  0   0.251  19.8941  29.8169  29.6098
 6XQ  H42  H  HCR6  0   0.262  21.3186  31.2005  24.8545
 6XQ  H43  H  HCR5  0   0.255  16.8672  31.4657  28.0013
 6XQ  H44  H  HCR6  0   0.253  16.4004  32.0629  25.0132
 6XQ  H45  H  HCR6  0   0.246  17.6263  32.2024  22.8934
 6XQ  C24  C  C     0   0.554  17.3283  32.9892  33.7316

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
 6XQ  O1   C6   double    1.206  0.020  1.206
 6XQ  C1   C3   single    1.499  0.020  1.499
 6XQ  C1   C2   single    1.500  0.020  1.500
 6XQ  C3   C2   single    1.494  0.020  1.494
 6XQ  C3   C4   single    1.513  0.020  1.513
 6XQ  C6   C5   single    1.504  0.020  1.504
 6XQ  C6   O2   single    1.330  0.020  1.330
 6XQ  C5   C4   single    1.540  0.020  1.540
 6XQ  C4   C7   single    1.511  0.020  1.511
 6XQ  C12  C7   aromatic  1.405  0.020  1.405
 6XQ  C12  C11  aromatic  1.383  0.020  1.383
 6XQ  C7   C8   aromatic  1.389  0.020  1.389
 6XQ  C11  C10  aromatic  1.395  0.020  1.395
 6XQ  C8   C9   aromatic  1.383  0.020  1.383
 6XQ  C10  C9   aromatic  1.394  0.020  1.394
 6XQ  C10  C13  aromatic  1.437  0.020  1.437
 6XQ  C9   O5   aromatic  1.351  0.020  1.351
 6XQ  C13  C14  aromatic  1.352  0.020  1.352
 6XQ  O5   C14  aromatic  1.366  0.020  1.366
 6XQ  C14  C15  single    1.486  0.020  1.486
 6XQ  C30  C29  single    1.497  0.020  1.497
 6XQ  C15  C38  single    1.535  0.020  1.535
 6XQ  C15  C16  single    1.526  0.020  1.526
 6XQ  C38  C37  single    1.520  0.020  1.520
 6XQ  C16  C17  single    1.519  0.020  1.519
 6XQ  C29  C28  aromatic  1.391  0.020  1.391
 6XQ  C29  N3   aromatic  1.331  0.020  1.331
 6XQ  C28  C27  aromatic  1.386  0.020  1.386
 6XQ  N3   C25  aromatic  1.319  0.020  1.319
 6XQ  C37  N1   single    1.449  0.020  1.449
 6XQ  C17  N1   single    1.456  0.020  1.456
 6XQ  C33  C32  single    1.526  0.020  1.526
 6XQ  C34  C32  single    1.531  0.020  1.531
 6XQ  N1   C18  single    1.411  0.020  1.411
 6XQ  C27  C26  aromatic  1.383  0.020  1.383
 6XQ  C25  C26  aromatic  1.391  0.020  1.391
 6XQ  C25  N2   single    1.417  0.020  1.417
 6XQ  C32  C35  single    1.530  0.020  1.530
 6XQ  C32  C31  single    1.540  0.020  1.540
 6XQ  N2   C24  single    1.363  0.020  1.363
 6XQ  N2   C31  single    1.459  0.020  1.459
 6XQ  O3   C24  double    1.220  0.020  1.220
 6XQ  C24  C23  single    1.495  0.020  1.495
 6XQ  C18  C23  aromatic  1.392  0.020  1.392
 6XQ  C18  C19  aromatic  1.394  0.020  1.394
 6XQ  C23  C22  aromatic  1.389  0.020  1.389
 6XQ  C19  C20  aromatic  1.393  0.020  1.393
 6XQ  C22  C21  aromatic  1.382  0.020  1.382
 6XQ  C20  C21  aromatic  1.395  0.020  1.395
 6XQ  C20  O4   single    1.347  0.020  1.347
 6XQ  C36  O4   single    1.413  0.020  1.413
 6XQ  O2   H1   single    0.850  0.020  0.980
 6XQ  C1   H2   single    0.970  0.020  1.090
 6XQ  C1   H3   single    0.970  0.020  1.090
 6XQ  C5   H4   single    0.970  0.020  1.090
 6XQ  C5   H5   single    0.970  0.020  1.090
 6XQ  C4   H6   single    0.970  0.020  1.090
 6XQ  C3   H7   single    0.970  0.020  1.090
 6XQ  C2   H8   single    0.970  0.020  1.090
 6XQ  C2   H9   single    0.970  0.020  1.090
 6XQ  C31  H10  single    0.970  0.020  1.090
 6XQ  C31  H11  single    0.970  0.020  1.090
 6XQ  C35  H12  single    0.970  0.020  1.090
 6XQ  C35  H13  single    0.970  0.020  1.090
 6XQ  C35  H14  single    0.970  0.020  1.090
 6XQ  C34  H15  single    0.970  0.020  1.090
 6XQ  C34  H16  single    0.970  0.020  1.090
 6XQ  C34  H17  single    0.970  0.020  1.090
 6XQ  C33  H18  single    0.970  0.020  1.090
 6XQ  C33  H19  single    0.970  0.020  1.090
 6XQ  C33  H20  single    0.970  0.020  1.090
 6XQ  C30  H21  single    0.970  0.020  1.090
 6XQ  C30  H22  single    0.970  0.020  1.090
 6XQ  C30  H23  single    0.970  0.020  1.090
 6XQ  C28  H24  single    0.930  0.020  1.080
 6XQ  C27  H25  single    0.930  0.020  1.080
 6XQ  C26  H26  single    0.930  0.020  1.080
 6XQ  C22  H27  single    0.930  0.020  1.080
 6XQ  C21  H28  single    0.930  0.020  1.080
 6XQ  C36  H29  single    0.970  0.020  1.090
 6XQ  C36  H30  single    0.970  0.020  1.090
 6XQ  C36  H31  single    0.970  0.020  1.090
 6XQ  C19  H32  single    0.930  0.020  1.080
 6XQ  C17  H33  single    0.970  0.020  1.090
 6XQ  C17  H34  single    0.970  0.020  1.090
 6XQ  C16  H35  single    0.970  0.020  1.090
 6XQ  C16  H36  single    0.970  0.020  1.090
 6XQ  C37  H37  single    0.970  0.020  1.090
 6XQ  C37  H38  single    0.970  0.020  1.090
 6XQ  C38  H39  single    0.970  0.020  1.090
 6XQ  C38  H40  single    0.970  0.020  1.090
 6XQ  C15  H41  single    0.970  0.020  1.090
 6XQ  C8   H42  single    0.930  0.020  1.080
 6XQ  C13  H43  single    0.930  0.020  1.080
 6XQ  C11  H44  single    0.930  0.020  1.080
 6XQ  C12  H45  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
 6XQ  C12  C7   C8   119.76  3.000
 6XQ  C8   C7   C4   119.67  3.000
 6XQ  C12  C7   C4   120.57  3.000
 6XQ  H1   O2   C6   110.06  3.000
 6XQ  C5   C6   O2   111.94  3.000
 6XQ  O2   C6   O1   122.94  3.000
 6XQ  C5   C6   O1   125.12  3.000
 6XQ  H3   C1   H2   114.18  3.000
 6XQ  H3   C1   C2   118.56  3.000
 6XQ  H2   C1   C2   117.63  3.000
 6XQ  H3   C1   C3   118.25  3.000
 6XQ  H2   C1   C3   118.00  3.000
 6XQ  C2   C1   C3    59.75  3.000
 6XQ  C37  N1   C17  112.10  3.000
 6XQ  C17  N1   C18  114.31  3.000
 6XQ  C37  N1   C18  116.20  3.000
 6XQ  H5   C5   H4   107.55  3.000
 6XQ  H5   C5   C4   109.31  3.000
 6XQ  H4   C5   C4   110.08  3.000
 6XQ  H5   C5   C6   108.78  3.000
 6XQ  H4   C5   C6   108.19  3.000
 6XQ  C4   C5   C6   112.79  3.000
 6XQ  H6   C4   C3   108.24  3.000
 6XQ  H6   C4   C5   108.20  3.000
 6XQ  C3   C4   C5   111.08  3.000
 6XQ  H6   C4   C7   107.39  3.000
 6XQ  C5   C4   C7   109.99  3.000
 6XQ  C3   C4   C7   111.77  3.000
 6XQ  H7   C3   C2   115.91  3.000
 6XQ  H7   C3   C4   114.56  3.000
 6XQ  C2   C3   C4   119.66  3.000
 6XQ  H7   C3   C1   115.72  3.000
 6XQ  C4   C3   C1   120.23  3.000
 6XQ  C2   C3   C1    60.15  3.000
 6XQ  H9   C2   H8   114.11  3.000
 6XQ  H9   C2   C3   118.29  3.000
 6XQ  H8   C2   C3   117.83  3.000
 6XQ  H9   C2   C1   118.38  3.000
 6XQ  H8   C2   C1   117.84  3.000
 6XQ  C3   C2   C1    60.10  3.000
 6XQ  C25  N2   C31  118.67  3.000
 6XQ  C31  N2   C24  119.99  3.000
 6XQ  C25  N2   C24  121.34  3.000
 6XQ  H11  C31  H10  106.65  3.000
 6XQ  H11  C31  C32  109.11  3.000
 6XQ  H10  C31  C32  109.21  3.000
 6XQ  H11  C31  N2   107.08  3.000
 6XQ  H10  C31  N2   108.70  3.000
 6XQ  C32  C31  N2   115.72  3.000
 6XQ  C33  C32  C34  109.70  3.000
 6XQ  C34  C32  C35  108.61  3.000
 6XQ  C33  C32  C35  109.70  3.000
 6XQ  C35  C32  C31  106.35  3.000
 6XQ  C34  C32  C31  111.62  3.000
 6XQ  C33  C32  C31  110.77  3.000
 6XQ  H14  C35  H13  107.61  3.000
 6XQ  H14  C35  H12  107.86  3.000
 6XQ  H13  C35  H12  107.45  3.000
 6XQ  H14  C35  C32  111.48  3.000
 6XQ  H13  C35  C32  110.70  3.000
 6XQ  H12  C35  C32  111.55  3.000
 6XQ  H17  C34  H16  107.23  3.000
 6XQ  H17  C34  H15  107.63  3.000
 6XQ  H16  C34  H15  107.79  3.000
 6XQ  H17  C34  C32  110.20  3.000
 6XQ  H16  C34  C32  112.49  3.000
 6XQ  H15  C34  C32  111.29  3.000
 6XQ  H20  C33  H19  107.78  3.000
 6XQ  H20  C33  H18  107.54  3.000
 6XQ  H19  C33  H18  107.87  3.000
 6XQ  H20  C33  C32  111.40  3.000
 6XQ  H19  C33  C32  110.48  3.000
 6XQ  H18  C33  C32  111.61  3.000
 6XQ  C26  C25  N3   123.20  3.000
 6XQ  C26  C25  N2   119.60  3.000
 6XQ  N3   C25  N2   117.20  3.000
 6XQ  C29  N3   C25  119.28  3.000
 6XQ  C28  C29  C30  121.55  3.000
 6XQ  C28  C29  N3   121.74  3.000
 6XQ  C30  C29  N3   116.71  3.000
 6XQ  H23  C30  H22  108.26  3.000
 6XQ  H23  C30  H21  107.15  3.000
 6XQ  H22  C30  H21  108.37  3.000
 6XQ  H23  C30  C29  110.16  3.000
 6XQ  H22  C30  C29  111.82  3.000
 6XQ  H21  C30  C29  110.92  3.000
 6XQ  H24  C28  C27  120.87  3.000
 6XQ  H24  C28  C29  120.38  3.000
 6XQ  C27  C28  C29  118.75  3.000
 6XQ  H25  C27  C26  120.26  3.000
 6XQ  H25  C27  C28  120.47  3.000
 6XQ  C26  C27  C28  119.26  3.000
 6XQ  H26  C26  C27  120.96  3.000
 6XQ  H26  C26  C25  121.30  3.000
 6XQ  C27  C26  C25  117.73  3.000
 6XQ  C18  C23  C22  119.66  3.000
 6XQ  C22  C23  C24  120.23  3.000
 6XQ  C18  C23  C24  120.08  3.000
 6XQ  H27  C22  C21  119.01  3.000
 6XQ  H27  C22  C23  119.90  3.000
 6XQ  C21  C22  C23  121.07  3.000
 6XQ  H28  C21  C20  119.90  3.000
 6XQ  H28  C21  C22  120.57  3.000
 6XQ  C20  C21  C22  119.52  3.000
 6XQ  C19  C20  O4   123.98  3.000
 6XQ  O4   C20  C21  116.29  3.000
 6XQ  C19  C20  C21  119.73  3.000
 6XQ  C36  O4   C20  118.72  3.000
 6XQ  H31  C36  H30  108.77  3.000
 6XQ  H31  C36  H29  108.80  3.000
 6XQ  H30  C36  H29  108.62  3.000
 6XQ  H31  C36  O4   111.90  3.000
 6XQ  H30  C36  O4   112.13  3.000
 6XQ  H29  C36  O4   106.51  3.000
 6XQ  H32  C19  C18  118.83  3.000
 6XQ  H32  C19  C20  120.69  3.000
 6XQ  C18  C19  C20  120.48  3.000
 6XQ  C19  C18  C23  119.51  3.000
 6XQ  C19  C18  N1   122.04  3.000
 6XQ  C23  C18  N1   118.43  3.000
 6XQ  H34  C17  H33  107.13  3.000
 6XQ  H34  C17  C16  109.59  3.000
 6XQ  H33  C17  C16  109.63  3.000
 6XQ  H34  C17  N1   111.13  3.000
 6XQ  H33  C17  N1   109.07  3.000
 6XQ  C16  C17  N1   110.24  3.000
 6XQ  H36  C16  H35  107.65  3.000
 6XQ  H36  C16  C15  110.18  3.000
 6XQ  H35  C16  C15  110.17  3.000
 6XQ  H36  C16  C17  109.41  3.000
 6XQ  H35  C16  C17  108.58  3.000
 6XQ  C15  C16  C17  110.79  3.000
 6XQ  H38  C37  H37  107.40  3.000
 6XQ  H38  C37  C38  109.61  3.000
 6XQ  H37  C37  C38  108.78  3.000
 6XQ  H38  C37  N1   108.43  3.000
 6XQ  H37  C37  N1   112.63  3.000
 6XQ  C38  C37  N1   109.92  3.000
 6XQ  H40  C38  H39  107.50  3.000
 6XQ  H40  C38  C15  109.55  3.000
 6XQ  H39  C38  C15  110.53  3.000
 6XQ  H40  C38  C37  109.20  3.000
 6XQ  H39  C38  C37  109.19  3.000
 6XQ  C15  C38  C37  110.80  3.000
 6XQ  H41  C15  C14  107.74  3.000
 6XQ  H41  C15  C38  107.61  3.000
 6XQ  C14  C15  C38  111.57  3.000
 6XQ  H41  C15  C16  107.98  3.000
 6XQ  C38  C15  C16  110.04  3.000
 6XQ  C14  C15  C16  111.72  3.000
 6XQ  C13  C14  O5   110.96  3.000
 6XQ  O5   C14  C15  116.11  3.000
 6XQ  C13  C14  C15  132.92  3.000
 6XQ  C9   O5   C14  107.30  3.000
 6XQ  C10  C9   C8   123.74  3.000
 6XQ  C10  C9   O5   109.98  3.000
 6XQ  C8   C9   O5   126.27  3.000
 6XQ  H42  C8   C9   121.50  3.000
 6XQ  H42  C8   C7   121.16  3.000
 6XQ  C9   C8   C7   117.34  3.000
 6XQ  H43  C13  C10  127.27  3.000
 6XQ  H43  C13  C14  126.32  3.000
 6XQ  C10  C13  C14  106.41  3.000
 6XQ  C11  C10  C13  136.12  3.000
 6XQ  C13  C10  C9   105.35  3.000
 6XQ  C11  C10  C9   118.53  3.000
 6XQ  H44  C11  C12  120.49  3.000
 6XQ  H44  C11  C10  121.00  3.000
 6XQ  C12  C11  C10  118.52  3.000
 6XQ  H45  C12  C11  118.68  3.000
 6XQ  H45  C12  C7   119.21  3.000
 6XQ  C11  C12  C7   122.11  3.000
 6XQ  C23  C24  N2   115.93  3.000
 6XQ  C23  C24  O3   121.57  3.000
 6XQ  N2   C24  O3   122.38  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
 6XQ  CONST_01  C10  C11  C12  C7      0.00   0.0  0
 6XQ  CONST_02  C10  C9   C8   C7      0.00   0.0  0
 6XQ  CONST_03  O5   C9   C8   C7    180.00   0.0  0
 6XQ  CONST_04  C28  C29  N3   C25     0.00   0.0  0
 6XQ  CONST_05  C28  C27  C26  C25     0.00   0.0  0
 6XQ  CONST_06  C27  C28  C29  N3      0.00   0.0  0
 6XQ  CONST_07  C27  C26  C25  N3      0.00   0.0  0
 6XQ  CONST_08  C26  C27  C28  C29     0.00   0.0  0
 6XQ  CONST_09  C26  C25  N3   C29     0.00   0.0  0
 6XQ  CONST_10  C20  C19  C18  C23     0.00   0.0  0
 6XQ  CONST_11  C20  C21  C22  C23     0.00   0.0  0
 6XQ  CONST_12  C19  C18  C23  C22     0.00   0.0  0
 6XQ  CONST_13  C19  C20  C21  C22     0.00   0.0  0
 6XQ  CONST_14  C18  C23  C22  C21     0.00   0.0  0
 6XQ  CONST_15  C18  C19  C20  C21     0.00   0.0  0
 6XQ  CONST_16  C11  C10  C13  C14   180.00   0.0  0
 6XQ  CONST_17  C9   C10  C13  C14     0.00   0.0  0
 6XQ  CONST_18  C8   C9   O5   C14   180.00   0.0  0
 6XQ  CONST_19  C10  C9   O5   C14     0.00   0.0  0
 6XQ  CONST_20  C11  C10  C9   O5    180.00   0.0  0
 6XQ  CONST_21  C13  C10  C9   O5      0.00   0.0  0
 6XQ  CONST_22  C10  C13  C14  O5      0.00   0.0  0
 6XQ  CONST_23  C12  C7   C8   C9      0.00   0.0  0
 6XQ  CONST_24  C12  C11  C10  C9      0.00   0.0  0
 6XQ  CONST_25  C13  C14  O5   C9      0.00   0.0  0
 6XQ  CONST_26  C11  C12  C7   C8      0.00   0.0  0
 6XQ  CONST_27  C11  C10  C9   C8      0.00   0.0  0
 6XQ  CONST_28  C13  C10  C9   C8    180.00   0.0  0
 6XQ  CONST_29  C12  C11  C10  C13   180.00   0.0  0
 6XQ  CONST_30  C22  C23  C18  N1    180.00   0.0  0
 6XQ  CONST_31  C20  C19  C18  N1    180.00   0.0  0
 6XQ  CONST_32  C10  C13  C14  C15   180.00   0.0  0
 6XQ  CONST_33  C9   O5   C14  C15   180.00   0.0  0
 6XQ  CONST_34  C24  C23  C18  N1      0.00   0.0  0
 6XQ  CONST_35  C11  C12  C7   C4    180.00   0.0  0
 6XQ  CONST_36  C9   C8   C7   C4    180.00   0.0  0
 6XQ  CONST_37  C19  C18  C23  C24   180.00   0.0  0
 6XQ  CONST_38  C21  C22  C23  C24   180.00   0.0  0
 6XQ  CONST_39  C29  N3   C25  N2    180.00   0.0  0
 6XQ  CONST_40  C27  C26  C25  N2    180.00   0.0  0
 6XQ  CONST_41  C30  C29  N3   C25   180.00   0.0  0
 6XQ  CONST_42  C27  C28  C29  C30   180.00   0.0  0
 6XQ  CONST_43  O4   C20  C21  C22   180.00   0.0  0
 6XQ  CONST_44  C18  C19  C20  O4    180.00   0.0  0
 6XQ  CONST_45  H44  C11  C12  C7    180.00   0.0  0
 6XQ  CONST_46  H32  C19  C18  N1      0.00   0.0  0
 6XQ  CONST_47  H25  C27  C26  C25   180.00   0.0  0
 6XQ  CONST_48  H24  C28  C29  N3    180.00   0.0  0
 6XQ  CONST_49  H26  C26  C25  N3    180.00   0.0  0
 6XQ  CONST_50  H28  C21  C22  C23   180.00   0.0  0
 6XQ  CONST_51  H27  C22  C21  C20   180.00   0.0  0
 6XQ  CONST_52  H43  C13  C14  C15     0.00   0.0  0
 6XQ  CONST_53  H42  C8   C9   O5      0.00   0.0  0
 6XQ  CONST_54  H45  C12  C7   C8    180.00   0.0  0
 6XQ  CONST_55  C23  C24  N2   C25     0.00   0.0  0
 6XQ  CONST_60  C25  N2   C24  O3    180.00   0.0  0
 6XQ  CONST_61  C23  C24  N2   C31   180.00   0.0  0
 6XQ  CONST_62  C31  N2   C24  O3      0.00   0.0  0
 6XQ  CONST_63  H1   O2   C6   O1      0.00   0.0  0
 6XQ  Var_01    C15  C38  C37  N1    -56.72  30.0  1
 6XQ  Var_02    C15  C16  C17  N1     56.38  30.0  1
 6XQ  Var_03    C37  N1   C18  C23   138.05  30.0  2
 6XQ  Var_04    C38  C37  N1   C18  -164.72  30.0  1
 6XQ  Var_05    C16  C17  N1   C18   163.89  30.0  1
 6XQ  Var_06    C4   C3   C2   C1    109.95  30.0  1
 6XQ  Var_07    C18  C23  C24  O3     77.57  30.0  2
 6XQ  Var_08    C19  C20  O4   C36     4.44  30.0  2
 6XQ  Var_09    H21  C30  C29  N3     58.25  30.0  2
 6XQ  Var_10    C25  N2   C31  C32    76.58  30.0  3
 6XQ  Var_11    H29  C36  O4   C20   176.62  30.0  3
 6XQ  Var_12    C4   C5   C6   O1   -114.71  30.0  3
 6XQ  Var_13    C33  C32  C31  N2     51.71  30.0  3
 6XQ  Var_14    H18  C33  C32  C31    58.12  30.0  3
 6XQ  Var_15    H15  C34  C32  C31   -52.57  30.0  3
 6XQ  Var_16    H12  C35  C32  C31    59.95  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
 6XQ  chir_01  C4   C3   C5   C7   positiv
 6XQ  chir_03  C15  C14  C38  C16  negativ
 6XQ  chir_04  C3   C1   C2   C4   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
 6XQ  plan-1  N2   0.020
 6XQ  plan-1  C25  0.020
 6XQ  plan-1  N3   0.020
 6XQ  plan-1  C29  0.020
 6XQ  plan-1  C30  0.020
 6XQ  plan-1  C28  0.020
 6XQ  plan-1  C27  0.020
 6XQ  plan-1  C26  0.020
 6XQ  plan-1  H24  0.020
 6XQ  plan-1  H25  0.020
 6XQ  plan-1  H26  0.020
 6XQ  plan-2  N1   0.020
 6XQ  plan-2  C23  0.020
 6XQ  plan-2  C22  0.020
 6XQ  plan-2  C21  0.020
 6XQ  plan-2  C20  0.020
 6XQ  plan-2  O4   0.020
 6XQ  plan-2  C19  0.020
 6XQ  plan-2  C18  0.020
 6XQ  plan-2  H27  0.020
 6XQ  plan-2  H28  0.020
 6XQ  plan-2  H32  0.020
 6XQ  plan-2  C24  0.020
 6XQ  plan-3  O3   0.020
 6XQ  plan-3  N2   0.020
 6XQ  plan-3  C31  0.020
 6XQ  plan-3  C25  0.020
 6XQ  plan-3  C23  0.020
 6XQ  plan-3  C24  0.020
 6XQ  plan-4  C7   0.020
 6XQ  plan-4  C4   0.020
 6XQ  plan-4  C15  0.020
 6XQ  plan-4  C14  0.020
 6XQ  plan-4  O5   0.020
 6XQ  plan-4  C9   0.020
 6XQ  plan-4  C8   0.020
 6XQ  plan-4  C13  0.020
 6XQ  plan-4  C10  0.020
 6XQ  plan-4  C11  0.020
 6XQ  plan-4  C12  0.020
 6XQ  plan-4  H42  0.020
 6XQ  plan-4  H43  0.020
 6XQ  plan-4  H44  0.020
 6XQ  plan-4  H45  0.020
 6XQ  plan-5  O1   0.020
 6XQ  plan-5  O2   0.020
 6XQ  plan-5  C6   0.020
 6XQ  plan-5  C5   0.020
 6XQ  plan-5  H1   0.020

