# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 06:22:17 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: (3-{4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl}azetidin-1-yl)(4-{[(2S)-2,3-dihydroxypropoxy]methyl}pyridin-2-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1OCc2ccc(cc2)C3CC3)C4CN(C4)C(=O)c5cc(COC[C@@H](O)CO)ccn5
#
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
 A7O  A7O  (3-{4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl}azetidin-1-yl)(4-{[(2S)-2,3-dihydroxypropoxy]methyl}pyridin-2-yl)methanone  ligand  72  38  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_A7O
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
 A7O  C1   C  CR6   0   0.184   -6.2374  -1.7401   0.0545
 A7O  C2   C  CR16  0  -0.359   -5.6556  -2.1501   1.2467
 A7O  C3   C  CR16  0  -0.056   -4.3152  -1.8724   1.4700
 A7O  C4   C  CR6   0   0.128   -4.1057  -0.8281  -0.5409
 A7O  C5   C  CR16  0  -0.345   -5.4373  -1.0683  -0.8587
 A7O  C6   C  CH2   0  -0.201   -7.6967  -1.9665  -0.2128
 A7O  C7   C  C     0   0.512   -3.2482  -0.1052  -1.5351
 A7O  C10  C  C     0  -0.216   -1.3671   0.5343   0.1484
 A7O  C11  C  C     0  -0.444   -0.3748   1.4823  -0.5743
 A7O  C12  C  C     0  -0.237   -1.1437   1.1790  -1.8833
 A7O  C13  C  CR6   0   0.201    1.0803   1.1378  -0.5062
 A7O  C14  C  CR16  0  -0.346    1.5744  -0.0558  -1.0037
 A7O  C15  C  CR16  0  -0.368    2.9300  -0.3627  -0.9056
 A7O  O9   O  O     0  -0.494   -3.6221   0.0375  -2.6959
 A7O  N22  N  N     0  -0.413   -3.5557  -1.2224   0.6010
 A7O  O23  O  O2    0  -0.480   -8.3967  -0.8713   0.3252
 A7O  C32  C  CH2   0  -0.151   -9.7867  -0.9819   0.1489
 A7O  C33  C  CH1   0  -0.046  -10.4599   0.2570   0.7169
 A7O  O36  O  OH1   0  -0.657  -10.0131   1.4376   0.0932
 A7O  C34  C  CH2   0  -0.162  -11.9701   0.0969   0.6441
 A7O  O35  O  OH1   0  -0.668  -12.5775   1.1981   1.2746
 A7O  N8   N  N     0  -0.459   -2.0819   0.3799  -1.1148
 A7O  C18  C  CR16  0  -0.458    1.9725   2.0295   0.0966
 A7O  C17  C  CR6   0   0.322    3.3224   1.7378   0.2053
 A7O  O19  O  O2    0  -0.465    4.2407   2.5428   0.7723
 A7O  C20  C  CH3   0  -0.438    3.8086   3.7786   1.3031
 A7O  C16  C  CR6   0   0.302    3.8128   0.5193  -0.3043
 A7O  O21  O  O2    0  -0.462    5.1379   0.3189  -0.1582
 A7O  C24  C  CH2   0  -0.269    5.6805  -0.9226  -0.5865
 A7O  C25  C  CR6   0   0.079    7.1341  -0.9227  -0.2266
 A7O  C30  C  CR16  0  -0.271    7.5332  -1.0854   1.0962
 A7O  C29  C  CR16  0  -0.314    8.8753  -1.0497   1.4398
 A7O  C28  C  CR6   0   0.214    9.8629  -0.8520   0.4742
 A7O  C27  C  CR16  0  -0.343    9.4579  -0.6955  -0.8511
 A7O  C26  C  CR16  0  -0.280    8.1143  -0.7273  -1.1934
 A7O  C31  C  CH1   0  -0.369   11.2881  -0.8136   0.8798
 A7O  C38  C  CH2   0  -0.476   12.2740   0.0709   0.1642
 A7O  C37  C  CH2   0  -0.476   12.3623  -1.4087   0.0081
 A7O  H1   H  HCR6  0   0.275   -6.2286  -2.6835   1.9942
 A7O  H2   H  HCR6  0   0.271   -3.8375  -2.1907   2.3893
 A7O  H3   H  HCR6  0   0.271   -5.8409  -0.7340  -1.8052
 A7O  H4   H  HCH2  0   0.225   -7.8747  -2.0572  -1.2924
 A7O  H5   H  HCH2  0   0.224   -8.0221  -2.9079   0.2497
 A7O  H6   H  H     0   0.245   -0.9266  -0.3927   0.5142
 A7O  H7   H  H     0   0.256   -1.9509   0.9892   0.9477
 A7O  H8   H  H     0   0.276   -0.5242   2.5163  -0.2633
 A7O  H9   H  H     0   0.260   -1.5913   2.0451  -2.3734
 A7O  H10  H  H     0   0.245   -0.5877   0.6014  -2.6254
 A7O  H11  H  HCR6  0   0.248    0.9160  -0.7724  -1.4803
 A7O  H12  H  HCR6  0   0.284    3.2783  -1.3019  -1.3136
 A7O  H13  H  HCH2  0   0.203  -10.0368  -1.0903  -0.9184
 A7O  H14  H  HCH2  0   0.209  -10.1732  -1.8776   0.6554
 A7O  H15  H  HCH1  0   0.233  -10.1738   0.3528   1.7703
 A7O  H16  H  HOH1  0   0.442  -10.2587   1.4039  -0.8380
 A7O  H17  H  HCH2  0   0.195  -12.2744   0.0153  -0.4101
 A7O  H18  H  HCH2  0   0.200  -12.2473  -0.8498   1.1257
 A7O  H19  H  HOH1  0   0.455  -13.5299   1.1002   1.1898
 A7O  H20  H  HCR6  0   0.279    1.5862   2.9641   0.4829
 A7O  H21  H  HCH3  0   0.228    3.0784   3.6461   2.1060
 A7O  H22  H  HCH3  0   0.260    4.6912   4.2661   1.7097
 A7O  H23  H  HCH3  0   0.228    3.3738   4.4240   0.5354
 A7O  H24  H  HCH2  0   0.238    5.1595  -1.7506  -0.0930
 A7O  H25  H  HCH2  0   0.240    5.5530  -1.0478  -1.6673
 A7O  H26  H  HCR6  0   0.251    6.7903  -1.2438   1.8693
 A7O  H27  H  HCR6  0   0.250    9.1613  -1.1795   2.4769
 A7O  H28  H  HCR6  0   0.250   10.1919  -0.5436  -1.6338
 A7O  H29  H  HCR6  0   0.252    7.8279  -0.5964  -2.2303
 A7O  H30  H  HCH1  0   0.261   11.4419  -0.9190   1.9481
 A7O  H31  H  HCH2  0   0.253   11.9081   0.6545  -0.6719
 A7O  H32  H  HCH2  0   0.262   13.0218   0.5725   0.7644
 A7O  H33  H  HCH2  0   0.261   13.1711  -1.9327   0.5007
 A7O  H34  H  HCH2  0   0.253   12.0573  -1.8455  -0.9353

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
 A7O  O9   C7   double    1.228  0.020  1.228
 A7O  C11  C12  single    1.548  0.020  1.548
 A7O  C11  C10  single    1.551  0.020  1.551
 A7O  C11  C13  single    1.497  0.020  1.497
 A7O  C12  N8   single    1.452  0.020  1.452
 A7O  C7   N8   single    1.331  0.020  1.331
 A7O  C7   C4   single    1.499  0.020  1.499
 A7O  N8   C10  single    1.460  0.020  1.460
 A7O  C5   C4   aromatic  1.390  0.020  1.390
 A7O  C5   C1   aromatic  1.388  0.020  1.388
 A7O  C14  C13  aromatic  1.384  0.020  1.384
 A7O  C14  C15  aromatic  1.393  0.020  1.393
 A7O  C6   C1   single    1.501  0.020  1.501
 A7O  C6   O23  single    1.407  0.020  1.407
 A7O  C4   N22  aromatic  1.327  0.020  1.327
 A7O  C1   C2   aromatic  1.388  0.020  1.388
 A7O  C13  C18  aromatic  1.398  0.020  1.398
 A7O  C32  O23  single    1.405  0.020  1.405
 A7O  C32  C33  single    1.520  0.020  1.520
 A7O  N22  C3   aromatic  1.325  0.020  1.325
 A7O  C15  C16  aromatic  1.385  0.020  1.385
 A7O  C2   C3   aromatic  1.387  0.020  1.387
 A7O  C34  C33  single    1.520  0.020  1.520
 A7O  C34  O35  single    1.407  0.020  1.407
 A7O  C33  O36  single    1.408  0.020  1.408
 A7O  C18  C17  aromatic  1.385  0.020  1.385
 A7O  C16  C17  aromatic  1.409  0.020  1.409
 A7O  C16  O21  single    1.348  0.020  1.348
 A7O  C24  O21  single    1.421  0.020  1.421
 A7O  C24  C25  single    1.498  0.020  1.498
 A7O  C17  O19  single    1.346  0.020  1.346
 A7O  C25  C30  aromatic  1.391  0.020  1.391
 A7O  C25  C26  aromatic  1.391  0.020  1.391
 A7O  C30  C29  aromatic  1.386  0.020  1.386
 A7O  C26  C27  aromatic  1.387  0.020  1.387
 A7O  O19  C20  single    1.413  0.020  1.413
 A7O  C29  C28  aromatic  1.395  0.020  1.395
 A7O  C27  C28  aromatic  1.395  0.020  1.395
 A7O  C28  C31  single    1.482  0.020  1.482
 A7O  C31  C37  single    1.506  0.020  1.506
 A7O  C31  C38  single    1.505  0.020  1.505
 A7O  C37  C38  single    1.490  0.020  1.490
 A7O  C2   H1   single    0.930  0.020  1.080
 A7O  C3   H2   single    0.930  0.020  1.080
 A7O  C5   H3   single    0.930  0.020  1.080
 A7O  C6   H4   single    0.970  0.020  1.090
 A7O  C6   H5   single    0.970  0.020  1.090
 A7O  C10  H6   single    0.970  0.020  1.090
 A7O  C10  H7   single    0.970  0.020  1.090
 A7O  C11  H8   single    0.970  0.020  1.090
 A7O  C12  H9   single    0.970  0.020  1.090
 A7O  C12  H10  single    0.970  0.020  1.090
 A7O  C14  H11  single    0.930  0.020  1.080
 A7O  C15  H12  single    0.930  0.020  1.080
 A7O  C32  H13  single    0.970  0.020  1.090
 A7O  C32  H14  single    0.970  0.020  1.090
 A7O  C33  H15  single    0.970  0.020  1.090
 A7O  O36  H16  single    0.850  0.020  0.980
 A7O  C34  H17  single    0.970  0.020  1.090
 A7O  C34  H18  single    0.970  0.020  1.090
 A7O  O35  H19  single    0.850  0.020  0.980
 A7O  C18  H20  single    0.930  0.020  1.080
 A7O  C20  H21  single    0.970  0.020  1.090
 A7O  C20  H22  single    0.970  0.020  1.090
 A7O  C20  H23  single    0.970  0.020  1.090
 A7O  C24  H24  single    0.970  0.020  1.090
 A7O  C24  H25  single    0.970  0.020  1.090
 A7O  C30  H26  single    0.930  0.020  1.080
 A7O  C29  H27  single    0.930  0.020  1.080
 A7O  C27  H28  single    0.930  0.020  1.080
 A7O  C26  H29  single    0.930  0.020  1.080
 A7O  C31  H30  single    0.970  0.020  1.090
 A7O  C38  H31  single    0.970  0.020  1.090
 A7O  C38  H32  single    0.970  0.020  1.090
 A7O  C37  H33  single    0.970  0.020  1.090
 A7O  C37  H34  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
 A7O  C6   C1   C5   121.10  3.000
 A7O  C6   C1   C2   121.05  3.000
 A7O  C5   C1   C2   117.80  3.000
 A7O  H1   C2   C3   119.93  3.000
 A7O  H1   C2   C1   121.11  3.000
 A7O  C3   C2   C1   118.96  3.000
 A7O  H2   C3   N22  116.60  3.000
 A7O  H2   C3   C2   120.25  3.000
 A7O  N22  C3   C2   123.14  3.000
 A7O  N22  C4   C7   118.48  3.000
 A7O  N22  C4   C5   122.85  3.000
 A7O  C7   C4   C5   118.67  3.000
 A7O  H3   C5   C4   120.27  3.000
 A7O  H3   C5   C1   120.68  3.000
 A7O  C4   C5   C1   119.05  3.000
 A7O  H5   C6   H4   107.17  3.000
 A7O  H5   C6   O23  111.04  3.000
 A7O  H4   C6   O23  111.08  3.000
 A7O  H5   C6   C1   110.03  3.000
 A7O  H4   C6   C1   110.20  3.000
 A7O  O23  C6   C1   107.35  3.000
 A7O  N8   C7   O9   121.53  3.000
 A7O  N8   C7   C4   117.88  3.000
 A7O  O9   C7   C4   120.59  3.000
 A7O  H7   C10  H6   109.01  3.000
 A7O  H7   C10  N8   114.63  3.000
 A7O  H6   C10  N8   113.49  3.000
 A7O  H7   C10  C11  115.43  3.000
 A7O  H6   C10  C11  114.70  3.000
 A7O  N8   C10  C11   88.55  3.000
 A7O  H8   C11  C13  109.79  3.000
 A7O  H8   C11  C12  111.04  3.000
 A7O  C13  C11  C12  118.44  3.000
 A7O  H8   C11  C10  111.05  3.000
 A7O  C13  C11  C10  117.39  3.000
 A7O  C12  C11  C10   87.51  3.000
 A7O  H10  C12  H9   108.86  3.000
 A7O  H10  C12  N8   113.41  3.000
 A7O  H9   C12  N8   114.16  3.000
 A7O  H10  C12  C11  115.16  3.000
 A7O  H9   C12  C11  115.35  3.000
 A7O  N8   C12  C11   88.93  3.000
 A7O  C18  C13  C14  118.49  3.000
 A7O  C18  C13  C11  119.55  3.000
 A7O  C14  C13  C11  121.94  3.000
 A7O  H11  C14  C15  118.45  3.000
 A7O  H11  C14  C13  120.75  3.000
 A7O  C15  C14  C13  120.80  3.000
 A7O  H12  C15  C16  120.76  3.000
 A7O  H12  C15  C14  118.56  3.000
 A7O  C16  C15  C14  120.68  3.000
 A7O  C4   N22  C3   118.20  3.000
 A7O  C32  O23  C6   112.51  3.000
 A7O  H14  C32  H13  106.65  3.000
 A7O  H14  C32  C33  109.65  3.000
 A7O  H13  C32  C33  109.98  3.000
 A7O  H14  C32  O23  110.74  3.000
 A7O  H13  C32  O23  110.72  3.000
 A7O  C33  C32  O23  109.08  3.000
 A7O  H15  C33  C34  108.33  3.000
 A7O  H15  C33  O36  105.65  3.000
 A7O  C34  C33  O36  112.48  3.000
 A7O  H15  C33  C32  108.35  3.000
 A7O  O36  C33  C32  112.17  3.000
 A7O  C34  C33  C32  109.64  3.000
 A7O  H16  O36  C33  108.54  3.000
 A7O  H18  C34  H17  106.65  3.000
 A7O  H18  C34  O35  111.68  3.000
 A7O  H17  C34  O35  111.59  3.000
 A7O  H18  C34  C33  108.71  3.000
 A7O  H17  C34  C33  109.17  3.000
 A7O  O35  C34  C33  108.96  3.000
 A7O  H19  O35  C34  107.97  3.000
 A7O  C12  N8   C10   94.78  3.000
 A7O  C10  N8   C7   137.80  3.000
 A7O  C12  N8   C7   126.83  3.000
 A7O  H20  C18  C17  120.10  3.000
 A7O  H20  C18  C13  118.47  3.000
 A7O  C17  C18  C13  121.43  3.000
 A7O  C16  C17  O19  115.59  3.000
 A7O  O19  C17  C18  124.88  3.000
 A7O  C16  C17  C18  119.53  3.000
 A7O  C20  O19  C17  118.20  3.000
 A7O  H23  C20  H22  108.71  3.000
 A7O  H23  C20  H21  108.76  3.000
 A7O  H22  C20  H21  108.78  3.000
 A7O  H23  C20  O19  111.98  3.000
 A7O  H22  C20  O19  106.52  3.000
 A7O  H21  C20  O19  111.97  3.000
 A7O  O21  C16  C17  115.56  3.000
 A7O  O21  C16  C15  125.36  3.000
 A7O  C17  C16  C15  119.07  3.000
 A7O  C24  O21  C16  118.20  3.000
 A7O  H25  C24  H24  107.61  3.000
 A7O  H25  C24  C25  110.49  3.000
 A7O  H24  C24  C25  110.68  3.000
 A7O  H25  C24  O21  110.66  3.000
 A7O  H24  C24  O21  110.06  3.000
 A7O  C25  C24  O21  107.36  3.000
 A7O  C26  C25  C30  118.38  3.000
 A7O  C26  C25  C24  121.14  3.000
 A7O  C30  C25  C24  120.46  3.000
 A7O  H26  C30  C29  119.39  3.000
 A7O  H26  C30  C25  119.91  3.000
 A7O  C29  C30  C25  120.70  3.000
 A7O  H27  C29  C28  119.51  3.000
 A7O  H27  C29  C30  119.33  3.000
 A7O  C28  C29  C30  121.17  3.000
 A7O  C31  C28  C27  122.44  3.000
 A7O  C31  C28  C29  119.65  3.000
 A7O  C27  C28  C29  117.90  3.000
 A7O  H28  C27  C26  118.76  3.000
 A7O  H28  C27  C28  120.35  3.000
 A7O  C26  C27  C28  120.89  3.000
 A7O  H29  C26  C27  119.31  3.000
 A7O  H29  C26  C25  119.73  3.000
 A7O  C27  C26  C25  120.96  3.000
 A7O  H30  C31  C37  115.50  3.000
 A7O  H30  C31  C38  115.62  3.000
 A7O  C37  C31  C38   59.33  3.000
 A7O  H30  C31  C28  113.80  3.000
 A7O  C38  C31  C28  120.98  3.000
 A7O  C37  C31  C28  121.14  3.000
 A7O  H32  C38  H31  114.31  3.000
 A7O  H32  C38  C37  118.51  3.000
 A7O  H31  C38  C37  118.29  3.000
 A7O  H32  C38  C31  117.47  3.000
 A7O  H31  C38  C31  117.53  3.000
 A7O  C37  C38  C31   60.36  3.000
 A7O  H34  C37  H33  114.30  3.000
 A7O  H34  C37  C38  118.34  3.000
 A7O  H33  C37  C38  118.51  3.000
 A7O  H34  C37  C31  117.55  3.000
 A7O  H33  C37  C31  117.45  3.000
 A7O  C38  C37  C31   60.32  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
 A7O  CONST_01  N22  C4   C5   C1      0.00   0.0  0
 A7O  CONST_02  N22  C3   C2   C1      0.00   0.0  0
 A7O  CONST_03  C4   C5   C1   C2      0.00   0.0  0
 A7O  CONST_04  C4   N22  C3   C2      0.00   0.0  0
 A7O  CONST_05  C5   C4   N22  C3      0.00   0.0  0
 A7O  CONST_06  C5   C1   C2   C3      0.00   0.0  0
 A7O  CONST_07  C16  C15  C14  C13     0.00   0.0  0
 A7O  CONST_08  C16  C17  C18  C13     0.00   0.0  0
 A7O  CONST_09  C17  C18  C13  C14     0.00   0.0  0
 A7O  CONST_10  C17  C16  C15  C14     0.00   0.0  0
 A7O  CONST_11  C18  C13  C14  C15     0.00   0.0  0
 A7O  CONST_12  C18  C17  C16  C15     0.00   0.0  0
 A7O  CONST_13  C28  C29  C30  C25     0.00   0.0  0
 A7O  CONST_14  C28  C27  C26  C25     0.00   0.0  0
 A7O  CONST_15  C27  C26  C25  C30     0.00   0.0  0
 A7O  CONST_16  C27  C28  C29  C30     0.00   0.0  0
 A7O  CONST_17  C26  C25  C30  C29     0.00   0.0  0
 A7O  CONST_18  C26  C27  C28  C29     0.00   0.0  0
 A7O  CONST_19  C15  C14  C13  C11   180.00   0.0  0
 A7O  CONST_20  C17  C18  C13  C11   180.00   0.0  0
 A7O  CONST_21  C31  C28  C29  C30   180.00   0.0  0
 A7O  CONST_22  C31  C28  C27  C26   180.00   0.0  0
 A7O  CONST_23  C7   C4   C5   C1    180.00   0.0  0
 A7O  CONST_24  C7   C4   N22  C3    180.00   0.0  0
 A7O  CONST_25  C6   C1   C2   C3    180.00   0.0  0
 A7O  CONST_26  C6   C1   C5   C4    180.00   0.0  0
 A7O  CONST_27  O19  C17  C18  C13   180.00   0.0  0
 A7O  CONST_28  O21  C16  C15  C14   180.00   0.0  0
 A7O  CONST_29  O19  C17  C16  C15   180.00   0.0  0
 A7O  CONST_30  O21  C16  C17  C18   180.00   0.0  0
 A7O  CONST_31  C29  C30  C25  C24   180.00   0.0  0
 A7O  CONST_32  C27  C26  C25  C24   180.00   0.0  0
 A7O  CONST_33  C12  N8   C7   C4    180.00   0.0  0
 A7O  CONST_34  C10  N8   C7   C4      0.00   0.0  0
 A7O  CONST_35  H2   C3   C2   C1    180.00   0.0  0
 A7O  CONST_36  H3   C5   C1   C2    180.00   0.0  0
 A7O  CONST_37  H1   C2   C1   C5    180.00   0.0  0
 A7O  CONST_38  H11  C14  C13  C11     0.00   0.0  0
 A7O  CONST_39  H20  C18  C13  C11     0.00   0.0  0
 A7O  CONST_40  H12  C15  C14  C13   180.00   0.0  0
 A7O  CONST_41  H27  C29  C30  C25   180.00   0.0  0
 A7O  CONST_42  H28  C27  C26  C25   180.00   0.0  0
 A7O  CONST_43  H29  C26  C25  C30   180.00   0.0  0
 A7O  CONST_44  H26  C30  C29  C28   180.00   0.0  0
 A7O  CONST_45  O9   C7   N8   C10   180.00   0.0  0
 A7O  CONST_46  O9   C7   N8   C12     0.00   0.0  0
 A7O  Var_01    C11  C12  N8   C10    -3.80  30.0  1
 A7O  Var_02    C37  C31  C28  C29   142.94  30.0  2
 A7O  Var_03    C38  C37  C31  C28   109.93  30.0  1
 A7O  Var_04    N8   C7   C4   C5    165.30  30.0  2
 A7O  Var_05    O23  C6   C1   C2     86.93  30.0  1
 A7O  Var_06    C16  C17  O19  C20  -179.93  30.0  2
 A7O  Var_07    C25  C24  O21  C16  -176.09  30.0  2
 A7O  Var_08    C30  C25  C24  O21    74.05  30.0  2
 A7O  Var_09    H21  C20  O19  C17    61.06  30.0  3
 A7O  Var_10    C33  C32  O23  C6   -178.24  30.0  1

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
 A7O  chir_01  C11  C12  C10  C13  negativ
 A7O  chir_02  C33  C32  C34  O36  positiv
 A7O  chir_03  C31  C28  C37  C38  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
 A7O  plan-1  C1   0.020
 A7O  plan-1  C2   0.020
 A7O  plan-1  C3   0.020
 A7O  plan-1  C4   0.020
 A7O  plan-1  C5   0.020
 A7O  plan-1  C6   0.020
 A7O  plan-1  C7   0.020
 A7O  plan-1  N22  0.020
 A7O  plan-1  H1   0.020
 A7O  plan-1  H2   0.020
 A7O  plan-1  H3   0.020
 A7O  plan-2  C11  0.020
 A7O  plan-2  C13  0.020
 A7O  plan-2  C14  0.020
 A7O  plan-2  C15  0.020
 A7O  plan-2  C18  0.020
 A7O  plan-2  C17  0.020
 A7O  plan-2  O19  0.020
 A7O  plan-2  C16  0.020
 A7O  plan-2  O21  0.020
 A7O  plan-2  H11  0.020
 A7O  plan-2  H12  0.020
 A7O  plan-2  H20  0.020
 A7O  plan-3  C24  0.020
 A7O  plan-3  C25  0.020
 A7O  plan-3  C30  0.020
 A7O  plan-3  C29  0.020
 A7O  plan-3  C28  0.020
 A7O  plan-3  C27  0.020
 A7O  plan-3  C26  0.020
 A7O  plan-3  C31  0.020
 A7O  plan-3  H26  0.020
 A7O  plan-3  H27  0.020
 A7O  plan-3  H28  0.020
 A7O  plan-3  H29  0.020
 A7O  plan-4  C4   0.020
 A7O  plan-4  C7   0.020
 A7O  plan-4  C10  0.020
 A7O  plan-4  C12  0.020
 A7O  plan-4  O9   0.020
 A7O  plan-4  N8   0.020

