# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 20:05:38 2020
#   Inital geometry file: a 180 line input string
#   Ligand name: (3R,5R)-7-[3-(biphenyl-4-ylcarbamoyl)-2-ethyl-5,6,7,8-tetrahydrocyclohepta[b]pyrrol-1(4H)-yl]-3,5-dihydroxyheptanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c2CCCCCc2c1C(=O)Nc3ccc(cc3)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
 7HI  7HI  '(3R,5R)-7-[3-(biphenyl-4-ylcarbamoyl)-2-ethyl-5,6,7,8-tetrahydrocyclohepta[b]pyrrol-1(4H)-yl]-3,5-dihydroxyheptanoic acid'  ligand  75  38  .  2021-08-05  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_7HI
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
 7HI  N1    N  NR5    0  -0.529    1.5041  -1.3275   0.8338
 7HI  C4    C  CH2    0  -0.444    2.4800  -4.5542  -0.8299
 7HI  C5    C  CR5    0   0.303    1.3934  -2.6056   0.3276
 7HI  C7    C  CH2    0  -0.356    2.7423  -0.7710   1.3499
 7HI  C8    C  CH2    0  -0.451    3.5691  -0.1184   0.2465
 7HI  C10   C  CH2    0  -0.472    5.6869   1.0373  -0.4265
 7HI  C13   C  CH3    0  -0.655   -0.0182   1.6816  -0.2550
 7HI  C15   C  CR16   0  -0.315   -8.8666   1.4408   0.8894
 7HI  C17   C  CR16   0  -0.295   -4.5586   0.1802  -1.0125
 7HI  C20   C  CR16   0  -0.306   -5.8348   0.7124  -1.1006
 7HI  C21   C  CR16   0  -0.269  -10.4949   2.7413  -0.3162
 7HI  C22   C  CR6    0   0.096   -7.9046   1.6902  -0.0921
 7HI  C24   C  CR16   0  -0.240   -9.5481   2.9962  -1.2999
 7HI  C26   C  CR16   0  -0.337   -4.6405   0.4755   1.3674
 7HI  O2    O  O      0  -0.467   -2.3527  -1.6688  -1.4689
 7HI  N2    N  NH1    0  -0.758   -2.6534  -0.4451   0.4221
 7HI  C32   C  CR6    0   0.373   -3.9432   0.0510   0.2338
 7HI  C23   C  CR16   0  -0.300   -5.9128   1.0057   1.2626
 7HI  C29   C  CR6    0   0.074   -6.5431   1.1332   0.0240
 7HI  C18   C  CR16   0  -0.316   -8.2666   2.4776  -1.1878
 7HI  C16   C  CR16   0  -0.239  -10.1477   1.9613   0.7793
 7HI  C2    C  CR5    0  -0.232   -0.5484  -1.5162   0.0432
 7HI  C12   C  CR5    0   0.357    0.3388  -0.6459   0.6596
 7HI  C27   C  CH2    0  -0.535    2.5328  -3.5782   0.3451
 7HI  C25   C  CH2    0  -0.423    1.4747  -5.6933  -0.6734
 7HI  C19   C  CH2    0  -0.451    0.1145  -5.2860  -0.1117
 7HI  C14   C  CH2    0  -0.509   -0.4748  -4.0171  -0.7273
 7HI  C1    C  CR5    0   0.025    0.1257  -2.7567  -0.1737
 7HI  C9    C  CH1    0   0.065    4.9201   0.3882   0.7250
 7HI  O4    O  OH1    0  -0.698    5.6184  -0.7038   1.2890
 7HI  C11   C  CH1    0   0.032    7.0159   1.6730  -0.0244
 7HI  O3    O  OH1    0  -0.677    7.8847   0.7228   0.5972
 7HI  C35   C  CH2    0  -0.601    7.7027   2.3402  -1.2020
 7HI  C36   C  C      0   0.412    8.9944   3.0962  -0.8381
 7HI  O7    O  OC    -1  -0.619    9.9250   3.0492  -1.6671
 7HI  O6    O  O      0  -0.612    8.9917   3.7250   0.2387
 7HI  H4    H  HCH2   0   0.224    2.2683  -3.9871  -1.7403
 7HI  H4A   H  HCH2   0   0.236    3.4730  -4.9867  -0.9723
 7HI  H6    H  HCH2   0   0.263    1.0747   1.1676   1.5110
 7HI  H6A   H  HCH2   0   0.248   -0.6312   0.9685   1.6836
 7HI  H7    H  HCH2   0   0.267    2.5121  -0.0524   2.1366
 7HI  H7A   H  HCH2   0   0.280    3.2983  -1.5715   1.8326
 7HI  H8    H  HCH2   0   0.233    3.7201  -0.8370  -0.5656
 7HI  H8A   H  HCH2   0   0.242    3.0090   0.7193  -0.1777
 7HI  H10   H  HCH2   0   0.222    5.8489   0.2975  -1.2202
 7HI  H10A  H  HCH2   0   0.231    5.0581   1.8211  -0.8587
 7HI  H13   H  HCH3   0   0.230    0.8041   1.5623  -0.9607
 7HI  H13A  H  HCH3   0   0.230   -0.9442   1.4320  -0.7713
 7HI  H13B  H  HCH3   0   0.236   -0.0700   2.7332   0.0277
 7HI  H17   H  HCR6   0   0.275   -4.0593  -0.1289  -1.9158
 7HI  H20   H  HCR6   0   0.254   -6.2904   0.7824  -2.0805
 7HI  H24   H  HCR6   0   0.257   -9.8046   3.6079  -2.1554
 7HI  H26   H  HCR6   0   0.269   -4.1794   0.3901   2.3447
 7HI  HN2   H  HNH1   0   0.409   -2.2784  -0.3160   1.3489
 7HI  H23   H  HCR6   0   0.256   -6.4126   1.3361   2.1645
 7HI  H18   H  HCR6   0   0.253   -7.5343   2.7039  -1.9531
 7HI  H16   H  HCR6   0   0.257  -10.8799   1.7486   1.5476
 7HI  H27   H  HCH2   0   0.245    2.5669  -4.1320   1.2908
 7HI  H27A  H  HCH2   0   0.252    3.4792  -3.0364   0.2885
 7HI  H25   H  HCH2   0   0.220    1.3358  -6.1627  -1.6517
 7HI  H25A  H  HCH2   0   0.220    1.8998  -6.4652  -0.0254
 7HI  H19   H  HCH2   0   0.231   -0.5822  -6.1145  -0.2622
 7HI  H19A  H  HCH2   0   0.219    0.1831  -5.1486   0.9716
 7HI  H14   H  HCH2   0   0.226   -0.3785  -4.0535  -1.8183
 7HI  H14A  H  HCH2   0   0.235   -1.5489  -4.0053  -0.5358
 7HI  H9    H  HCH1   0   0.186    4.7455   1.1641   1.4898
 7HI  HO4   H  HOH1   0   0.444    6.5467  -0.4340   1.3510
 7HI  H11   H  HCH1   0   0.221    6.8283   2.4259   0.7456
 7HI  HO3   H  HOH1   0   0.448    8.2390   0.1463  -0.0897
 7HI  H35   H  HCH2   0   0.211    7.8965   1.5963  -1.9828
 7HI  H35A  H  HCH2   0   0.237    7.0055   3.0598  -1.6467
 7HI  C6    C  CH2    0  -0.552    0.1916   0.8095   0.9832
 7HI  C3    C  C      0   0.445   -1.9107  -1.2279  -0.4186
 7HI  H15   H  HCR6   0   0.252   -8.6189   0.8165   1.7392
 7HI  H21   H  HCR6   0   0.256  -11.4945   3.1472  -0.4023

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
 7HI  C12  N1    aromatic  1.361  0.020  1.361
 7HI  N1   C5    aromatic  1.379  0.020  1.379
 7HI  N1   C7    single    1.452  0.020  1.452
 7HI  C25  C4    single    1.527  0.020  1.527
 7HI  C27  C4    single    1.528  0.020  1.528
 7HI  C4   H4    single    0.970  0.020  1.090
 7HI  C4   H4A   single    0.970  0.020  1.090
 7HI  C1   C5    aromatic  1.372  0.020  1.372
 7HI  C5   C27   single    1.498  0.020  1.498
 7HI  C13  C6    single    1.529  0.020  1.529
 7HI  C6   C12   single    1.498  0.020  1.498
 7HI  C6   H6    single    0.970  0.020  1.090
 7HI  C6   H6A   single    0.970  0.020  1.090
 7HI  C7   C8    single    1.525  0.020  1.525
 7HI  C7   H7    single    0.970  0.020  1.090
 7HI  C7   H7A   single    0.970  0.020  1.090
 7HI  C8   C9    single    1.520  0.020  1.520
 7HI  C8   H8    single    0.970  0.020  1.090
 7HI  C8   H8A   single    0.970  0.020  1.090
 7HI  C9   C10   single    1.528  0.020  1.528
 7HI  C10  C11   single    1.527  0.020  1.527
 7HI  C10  H10   single    0.970  0.020  1.090
 7HI  C10  H10A  single    0.970  0.020  1.090
 7HI  C13  H13   single    0.970  0.020  1.090
 7HI  C13  H13A  single    0.970  0.020  1.090
 7HI  C13  H13B  single    0.970  0.020  1.090
 7HI  C16  C15   aromatic  1.387  0.020  1.387
 7HI  C15  C22   aromatic  1.397  0.020  1.397
 7HI  C15  H15   single    0.930  0.020  1.080
 7HI  C20  C17   aromatic  1.386  0.020  1.386
 7HI  C17  C32   aromatic  1.396  0.020  1.396
 7HI  C17  H17   single    0.930  0.020  1.080
 7HI  C29  C20   aromatic  1.394  0.020  1.394
 7HI  C20  H20   single    0.930  0.020  1.080
 7HI  C21  C24   aromatic  1.389  0.020  1.389
 7HI  C21  C16   aromatic  1.389  0.020  1.389
 7HI  C21  H21   single    0.930  0.020  1.080
 7HI  C18  C22   aromatic  1.397  0.020  1.397
 7HI  C22  C29   single    1.476  0.020  1.476
 7HI  C24  C18   aromatic  1.387  0.020  1.387
 7HI  C24  H24   single    0.930  0.020  1.080
 7HI  C23  C26   aromatic  1.382  0.020  1.382
 7HI  C26  C32   aromatic  1.397  0.020  1.397
 7HI  C26  H26   single    0.930  0.020  1.080
 7HI  O2   C3    double    1.222  0.020  1.222
 7HI  N2   C3    single    1.368  0.020  1.368
 7HI  C3   C2    single    1.467  0.020  1.467
 7HI  C32  N2    single    1.395  0.020  1.395
 7HI  N2   HN2   single    0.860  0.020  1.020
 7HI  C29  C23   aromatic  1.396  0.020  1.396
 7HI  C23  H23   single    0.930  0.020  1.080
 7HI  C18  H18   single    0.930  0.020  1.080
 7HI  C16  H16   single    0.930  0.020  1.080
 7HI  C2   C12   aromatic  1.387  0.020  1.387
 7HI  C2   C1    aromatic  1.428  0.020  1.428
 7HI  C27  H27   single    0.970  0.020  1.090
 7HI  C27  H27A  single    0.970  0.020  1.090
 7HI  C19  C25   single    1.527  0.020  1.527
 7HI  C25  H25   single    0.970  0.020  1.090
 7HI  C25  H25A  single    0.970  0.020  1.090
 7HI  C14  C19   single    1.528  0.020  1.528
 7HI  C19  H19   single    0.970  0.020  1.090
 7HI  C19  H19A  single    0.970  0.020  1.090
 7HI  C14  C1    single    1.502  0.020  1.502
 7HI  C14  H14   single    0.970  0.020  1.090
 7HI  C14  H14A  single    0.970  0.020  1.090
 7HI  O4   C9    single    1.414  0.020  1.414
 7HI  C9   H9    single    0.970  0.020  1.090
 7HI  O4   HO4   single    0.850  0.020  0.980
 7HI  C11  C35   single    1.518  0.020  1.518
 7HI  C11  O3    single    1.430  0.020  1.430
 7HI  C11  H11   single    0.970  0.020  1.090
 7HI  O3   HO3   single    0.850  0.020  0.980
 7HI  C35  C36   single    1.540  0.020  1.540
 7HI  C35  H35   single    0.970  0.020  1.090
 7HI  C35  H35A  single    0.970  0.020  1.090
 7HI  O6   C36   deloc     1.247  0.020  1.247
 7HI  C36  O7    deloc     1.247  0.020  1.247

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
 7HI  C12   N1   C7    125.70  3.000
 7HI  C7    N1   C5    123.64  3.000
 7HI  C12   N1   C5    110.38  3.000
 7HI  H4A   C4   H4    105.83  3.000
 7HI  H4A   C4   C25   108.45  3.000
 7HI  H4    C4   C25   110.17  3.000
 7HI  H4A   C4   C27   108.76  3.000
 7HI  H4    C4   C27   108.40  3.000
 7HI  C25   C4   C27   114.85  3.000
 7HI  C1    C5   C27   129.47  3.000
 7HI  C27   C5   N1    122.43  3.000
 7HI  C1    C5   N1    108.09  3.000
 7HI  H7A   C7   H7    105.83  3.000
 7HI  H7A   C7   C8    111.03  3.000
 7HI  H7    C7   C8    110.77  3.000
 7HI  H7A   C7   N1    108.15  3.000
 7HI  H7    C7   N1    109.21  3.000
 7HI  C8    C7   N1    111.65  3.000
 7HI  H8A   C8   H8    106.60  3.000
 7HI  H8A   C8   C9    108.78  3.000
 7HI  H8    C8   C9    109.25  3.000
 7HI  H8A   C8   C7    109.31  3.000
 7HI  H8    C8   C7    109.30  3.000
 7HI  C9    C8   C7    113.37  3.000
 7HI  H10A  C10  H10   106.40  3.000
 7HI  H10A  C10  C11   107.83  3.000
 7HI  H10   C10  C11   110.05  3.000
 7HI  H10A  C10  C9    108.28  3.000
 7HI  H10   C10  C9    109.43  3.000
 7HI  C11   C10  C9    114.52  3.000
 7HI  H13B  C13  H13A  107.68  3.000
 7HI  H13B  C13  H13   108.01  3.000
 7HI  H13A  C13  H13   108.03  3.000
 7HI  H13B  C13  C6    110.29  3.000
 7HI  H13A  C13  C6    111.70  3.000
 7HI  H13   C13  C6    111.00  3.000
 7HI  H15   C15  C16   119.32  3.000
 7HI  H15   C15  C22   119.78  3.000
 7HI  C16   C15  C22   120.88  3.000
 7HI  H17   C17  C32   121.18  3.000
 7HI  H17   C17  C20   118.93  3.000
 7HI  C32   C17  C20   119.90  3.000
 7HI  H20   C20  C29   119.78  3.000
 7HI  H20   C20  C17   118.03  3.000
 7HI  C29   C20  C17   122.18  3.000
 7HI  H21   C21  C16   120.28  3.000
 7HI  H21   C21  C24   120.29  3.000
 7HI  C16   C21  C24   119.43  3.000
 7HI  C18   C22  C29   120.90  3.000
 7HI  C29   C22  C15   120.85  3.000
 7HI  C18   C22  C15   118.25  3.000
 7HI  H24   C24  C18   119.61  3.000
 7HI  H24   C24  C21   120.13  3.000
 7HI  C18   C24  C21   120.26  3.000
 7HI  H26   C26  C23   119.35  3.000
 7HI  H26   C26  C32   119.70  3.000
 7HI  C23   C26  C32   120.96  3.000
 7HI  HN2   N2   C32   115.00  3.000
 7HI  HN2   N2   C3    115.87  3.000
 7HI  C32   N2   C3    128.51  3.000
 7HI  N2    C32  C26   117.39  3.000
 7HI  N2    C32  C17   124.14  3.000
 7HI  C26   C32  C17   118.45  3.000
 7HI  H23   C23  C29   120.19  3.000
 7HI  H23   C23  C26   118.60  3.000
 7HI  C29   C23  C26   121.20  3.000
 7HI  C23   C29  C22   121.41  3.000
 7HI  C23   C29  C20   117.31  3.000
 7HI  C22   C29  C20   121.28  3.000
 7HI  H18   C18  C24   119.30  3.000
 7HI  H18   C18  C22   119.79  3.000
 7HI  C24   C18  C22   120.90  3.000
 7HI  H16   C16  C21   120.08  3.000
 7HI  H16   C16  C15   119.64  3.000
 7HI  C21   C16  C15   120.28  3.000
 7HI  C1    C2   C12   108.09  3.000
 7HI  C1    C2   C3    124.13  3.000
 7HI  C12   C2   C3    127.62  3.000
 7HI  C2    C12  C6    129.98  3.000
 7HI  C2    C12  N1    106.87  3.000
 7HI  C6    C12  N1    122.88  3.000
 7HI  H27A  C27  H27   105.57  3.000
 7HI  H27A  C27  C5    109.66  3.000
 7HI  H27   C27  C5    111.20  3.000
 7HI  H27A  C27  C4    107.88  3.000
 7HI  H27   C27  C4    109.98  3.000
 7HI  C5    C27  C4    112.29  3.000
 7HI  H25A  C25  H25   106.04  3.000
 7HI  H25A  C25  C19   108.45  3.000
 7HI  H25   C25  C19   109.29  3.000
 7HI  H25A  C25  C4    109.34  3.000
 7HI  H25   C25  C4    108.18  3.000
 7HI  C19   C25  C4    115.16  3.000
 7HI  H19A  C19  H19   105.75  3.000
 7HI  H19A  C19  C14   108.58  3.000
 7HI  H19   C19  C14   109.15  3.000
 7HI  H19A  C19  C25   109.99  3.000
 7HI  H19   C19  C25   108.36  3.000
 7HI  C14   C19  C25   114.63  3.000
 7HI  H14A  C14  H14   105.17  3.000
 7HI  H14A  C14  C1    108.65  3.000
 7HI  H14   C14  C1    111.08  3.000
 7HI  H14A  C14  C19   108.54  3.000
 7HI  H14   C14  C19   109.84  3.000
 7HI  C1    C14  C19   113.21  3.000
 7HI  C14   C1   C2    126.60  3.000
 7HI  C14   C1   C5    126.63  3.000
 7HI  C2    C1   C5    106.56  3.000
 7HI  H9    C9   O4    110.17  3.000
 7HI  H9    C9   C10   107.64  3.000
 7HI  O4    C9   C10   112.39  3.000
 7HI  H9    C9   C8    108.17  3.000
 7HI  O4    C9   C8    107.89  3.000
 7HI  C10   C9   C8    110.51  3.000
 7HI  HO4   O4   C9    106.49  3.000
 7HI  H11   C11  C35   108.75  3.000
 7HI  H11   C11  O3    104.82  3.000
 7HI  C35   C11  O3    110.77  3.000
 7HI  H11   C11  C10   108.83  3.000
 7HI  O3    C11  C10   111.51  3.000
 7HI  C35   C11  C10   111.87  3.000
 7HI  HO3   O3   C11   108.11  3.000
 7HI  H35A  C35  H35   105.61  3.000
 7HI  H35A  C35  C36   107.88  3.000
 7HI  H35   C35  C36   110.69  3.000
 7HI  H35A  C35  C11   108.40  3.000
 7HI  H35   C35  C11   109.54  3.000
 7HI  C36   C35  C11   114.33  3.000
 7HI  O6    C36  O7    126.48  3.000
 7HI  O7    C36  C35   116.76  3.000
 7HI  O6    C36  C35   116.72  3.000
 7HI  H6A   C6   H6    104.60  3.000
 7HI  H6A   C6   C12   110.73  3.000
 7HI  H6    C6   C12   110.14  3.000
 7HI  H6A   C6   C13   109.45  3.000
 7HI  H6    C6   C13   108.43  3.000
 7HI  C12   C6   C13   113.12  3.000
 7HI  C2    C3   N2    115.03  3.000
 7HI  C2    C3   O2    122.38  3.000
 7HI  N2    C3   O2    122.58  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
 7HI  CONST_01  C1   C2   C12  N1      0.00   0.0  0
 7HI  CONST_02  C2   C12  N1   C5      0.00   0.0  0
 7HI  CONST_03  C24  C21  C16  C15     0.00   0.0  0
 7HI  CONST_04  C24  C18  C22  C15     0.00   0.0  0
 7HI  CONST_07  C22  C29  C20  C17   180.00   0.0  0
 7HI  CONST_08  C23  C29  C20  C17     0.00   0.0  0
 7HI  CONST_09  C23  C26  C32  C17     0.00   0.0  0
 7HI  CONST_10  C26  C32  C17  C20     0.00   0.0  0
 7HI  CONST_12  C26  C23  C29  C20     0.00   0.0  0
 7HI  CONST_13  C22  C18  C24  C21     0.00   0.0  0
 7HI  CONST_14  C22  C15  C16  C21     0.00   0.0  0
 7HI  CONST_15  C26  C23  C29  C22   180.00   0.0  0
 7HI  CONST_16  C29  C22  C18  C24   180.00   0.0  0
 7HI  CONST_17  C29  C20  C17  C32     0.00   0.0  0
 7HI  CONST_18  C29  C23  C26  C32     0.00   0.0  0
 7HI  CONST_20  C16  C15  C22  C29   180.00   0.0  0
 7HI  CONST_21  C16  C15  C22  C18     0.00   0.0  0
 7HI  CONST_22  C16  C21  C24  C18     0.00   0.0  0
 7HI  CONST_23  C3   C2   C12  N1    180.00   0.0  0
 7HI  CONST_24  C6   C12  N1   C5    180.00   0.0  0
 7HI  CONST_25  C1   C2   C12  C6    180.00   0.0  0
 7HI  CONST_26  C2   C12  N1   C7    180.00   0.0  0
 7HI  CONST_27  N2   C32  C17  C20   180.00   0.0  0
 7HI  CONST_28  C23  C26  C32  N2    180.00   0.0  0
 7HI  CONST_29  H21  C21  C16  C15   180.00   0.0  0
 7HI  CONST_30  H18  C18  C22  C15   180.00   0.0  0
 7HI  CONST_31  H26  C26  C32  C17   180.00   0.0  0
 7HI  CONST_32  H23  C23  C29  C20   180.00   0.0  0
 7HI  CONST_33  H15  C15  C16  C21   180.00   0.0  0
 7HI  CONST_34  H16  C16  C15  C22   180.00   0.0  0
 7HI  CONST_35  H24  C24  C18  C22   180.00   0.0  0
 7HI  CONST_36  H20  C20  C29  C22     0.00   0.0  0
 7HI  CONST_37  H17  C17  C32  C26   180.00   0.0  0
 7HI  CONST_38  C2   C3   N2   C32   180.00   0.0  0
 7HI  CONST_41  HN2  N2   C32  C17   180.00   0.0  0
 7HI  CONST_42  C32  N2   C3   O2      0.00   0.0  0
 7HI  Var_01    C13  C6   C12  N1    112.33  30.0  2
 7HI  Var_02    C8   C7   N1   C5     87.78  30.0  2
 7HI  Var_03    C12  C2   C3   O2    140.05  30.0  2
 7HI  Var_04    C9   C8   C7   N1   -175.81  30.0  3
 7HI  Var_05    H13  C13  C6   C12   -57.54  30.0  3
 7HI  Var_06    O6   C36  C35  C11   -38.77  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
 7HI  chir_01  C9   C8  C10  O4   positiv
 7HI  chir_02  C11  O3  C35  C10  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
 7HI  plan-1  C17  0.020
 7HI  plan-1  C20  0.020
 7HI  plan-1  C22  0.020
 7HI  plan-1  C26  0.020
 7HI  plan-1  N2   0.020
 7HI  plan-1  C32  0.020
 7HI  plan-1  C23  0.020
 7HI  plan-1  C29  0.020
 7HI  plan-1  H17  0.020
 7HI  plan-1  H20  0.020
 7HI  plan-1  H26  0.020
 7HI  plan-1  H23  0.020
 7HI  plan-2  C15  0.020
 7HI  plan-2  C21  0.020
 7HI  plan-2  C22  0.020
 7HI  plan-2  C24  0.020
 7HI  plan-2  C29  0.020
 7HI  plan-2  C18  0.020
 7HI  plan-2  C16  0.020
 7HI  plan-2  H24  0.020
 7HI  plan-2  H18  0.020
 7HI  plan-2  H16  0.020
 7HI  plan-2  H15  0.020
 7HI  plan-2  H21  0.020
 7HI  plan-3  N1   0.020
 7HI  plan-3  C5   0.020
 7HI  plan-3  C7   0.020
 7HI  plan-3  C2   0.020
 7HI  plan-3  C12  0.020
 7HI  plan-3  C27  0.020
 7HI  plan-3  C14  0.020
 7HI  plan-3  C1   0.020
 7HI  plan-3  C6   0.020
 7HI  plan-3  C3   0.020
 7HI  plan-4  O2   0.020
 7HI  plan-4  N2   0.020
 7HI  plan-4  C32  0.020
 7HI  plan-4  C2   0.020
 7HI  plan-4  HN2  0.020
 7HI  plan-4  C3   0.020
 7HI  plan-5  C35  0.020
 7HI  plan-5  C36  0.020
 7HI  plan-5  O7   0.020
 7HI  plan-5  O6   0.020

