# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 17:36:14 2021
#   Inital geometry file: a 184 line input string
#   Ligand name: (3R,5R)-7-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccccc3)c1C(=O)Nc4ccccc4
#
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
 117  117  '(3R,5R)-7-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid'  ligand  76  41  .  2021-08-03  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_117
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
 117  C17   C  CR16  0  -0.320  24.8897  -30.9324  27.1985
 117  C12   C  CR6   0   0.021  24.4675  -31.9833  28.0150
 117  C13   C  CR16  0  -0.327  25.4321  -32.6815  28.7445
 117  C14   C  CR16  0  -0.240  26.7745  -32.3407  28.6619
 117  C15   C  CR16  0  -0.272  27.1818  -31.2973  27.8410
 117  C16   C  CR16  0  -0.241  26.2328  -30.5958  27.1089
 117  C83   C  CR16  0  -0.396  23.2180  -33.5184  23.5577
 117  C82   C  CR16  0  -0.260  22.9898  -33.5787  24.9252
 117  C81   C  CR6   0  -0.000  22.4367  -32.4992  25.6100
 117  C86   C  CR16  0  -0.281  22.1269  -31.3438  24.8935
 117  C85   C  CR16  0  -0.418  22.3424  -31.2633  23.5256
 117  C84   C  CR6   0   0.528  22.8844  -32.3605  22.8824
 117  F1    F  F     0  -0.310  23.0968  -32.2946  21.5608
 117  C8    C  CR5   0   0.295  22.1885  -32.5704  27.0613
 117  C19   C  CR6   0   0.374  23.6488  -33.5740  32.6702
 117  C20   C  CR16  0  -0.346  23.8059  -34.8765  33.1526
 117  C21   C  CR16  0  -0.246  24.3074  -35.1031  34.4223
 117  C22   C  CR16  0  -0.271  24.6618  -34.0363  35.2386
 117  C23   C  CR16  0  -0.245  24.5038  -32.7441  34.7610
 117  C24   C  CR16  0  -0.313  24.0029  -32.5000  33.4884
 117  O1B   O  OH1   0  -0.587  20.3560  -27.7655  23.1712
 117  O1A   O  O     0  -0.428  19.0525  -27.7897  21.4164
 117  O3    O  OH1   0  -0.659  19.1312  -30.8131  22.7392
 117  C2    C  CH2   0  -0.625  18.1751  -28.7795  23.4249
 117  C3    C  CH1   0   0.015  18.6825  -30.1392  23.8963
 117  C4    C  CH2   0  -0.470  17.5846  -30.8990  24.6378
 117  C5    C  CH1   0   0.054  18.0582  -32.2240  25.2271
 117  C6    C  CH2   0  -0.480  18.9617  -32.0193  26.4433
 117  N1    N  NR5   0  -0.526  20.9714  -32.9336  27.5779
 117  C10   C  CR5   0   0.029  23.0498  -32.3507  28.1088
 117  C11   C  CR5   0  -0.224  22.3092  -32.5956  29.3012
 117  C18   C  C     0   0.420  22.8552  -32.3257  30.6579
 117  N2    N  NH1   0  -0.732  23.1375  -33.4447  31.3746
 117  O18   O  O     0  -0.445  23.0619  -31.1922  31.0536
 117  C9    C  CR5   0   0.401  21.0194  -32.9357  28.9453
 117  C91   C  CH1   0  -0.368  19.7845  -33.1149  29.7832
 117  C93   C  CH3   0  -0.660  19.9462  -34.1164  30.9259
 117  C92   C  CH3   0  -0.642  19.2929  -31.7633  30.3092
 117  O5    O  OH1   0  -0.672  16.9071  -32.9790  25.5466
 117  H17   H  HCR6  0   0.249  24.1613  -30.3611  26.6380
 117  H13   H  HCR6  0   0.244  25.1350  -33.5132  29.3713
 117  H14   H  HCR6  0   0.255  27.5035  -32.8976  29.2365
 117  H15   H  HCR6  0   0.254  28.2288  -31.0317  27.7739
 117  H16   H  HCR6  0   0.254  26.5369  -29.7752  26.4716
 117  H83   H  HCR6  0   0.286  23.6483  -34.3588  23.0294
 117  H82   H  HCR6  0   0.267  23.2484  -34.4804  25.4649
 117  H86   H  HCR6  0   0.273  21.7270  -30.4832  25.4147
 117  H85   H  HCR6  0   0.285  22.1112  -30.3597  22.9763
 117  H20   H  HCR6  0   0.268  23.5347  -35.7189  32.5263
 117  H21   H  HCR6  0   0.261  24.4216  -36.1206  34.7728
 117  H22   H  HCR6  0   0.256  25.0557  -34.2127  36.2306
 117  H23   H  HCR6  0   0.258  24.7739  -31.9005  35.3833
 117  H24   H  HCR6  0   0.281  23.8945  -31.4845  33.1466
 117  H1B   H  HOH1  0   0.487  20.3388  -27.9504  24.1189
 117  HO3   H  HOH1  0   0.455  19.6587  -31.5782  22.9889
 117  H21A  H  HCH2  0   0.295  17.9249  -28.1648  24.2939
 117  H22A  H  HCH2  0   0.278  17.2651  -28.9027  22.8371
 117  H3    H  HCH1  0   0.203  19.5191  -29.9764  24.5914
 117  H41   H  HCH2  0   0.241  17.1888  -30.2655  25.4378
 117  H42   H  HCH2  0   0.252  16.7639  -31.0877  23.9397
 117  H5    H  HCH1  0   0.191  18.6399  -32.7590  24.4597
 117  H61   H  HCH2  0   0.242  19.6274  -31.1718  26.2724
 117  H62   H  HCH2  0   0.257  18.3491  -31.7473  27.3074
 117  H71   H  HCH2  0   0.278  19.2467  -34.0375  27.2161
 117  H72   H  HCH2  0   0.273  20.2041  -33.6602  25.8133
 117  HN2   H  HNH1  0   0.416  22.9456  -34.3159  30.9033
 117  H91   H  HCH1  0   0.258  18.9981  -33.5160  29.1405
 117  H931  H  HCH3  0   0.242  18.9714  -34.3252  31.3677
 117  H932  H  HCH3  0   0.236  20.3629  -35.0622  30.5783
 117  H933  H  HCH3  0   0.225  20.5834  -33.7334  31.7223
 117  H921  H  HCH3  0   0.234  18.3543  -31.8832  30.8526
 117  H922  H  HCH3  0   0.226  20.0202  -31.3173  30.9891
 117  H923  H  HCH3  0   0.233  19.1197  -31.0555  29.4976
 117  HO5   H  HOH1  0   0.453  17.1758  -33.8688  25.7936
 117  C7    C  CH2   0  -0.343  19.8231  -33.2423  26.7459
 117  C1    C  C     0   0.548  19.2029  -28.0748  22.5741

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
 117  C17  C12   aromatic  1.396  0.020  1.396
 117  C17  C16   aromatic  1.388  0.020  1.388
 117  C17  H17   single    0.930  0.020  1.080
 117  C12  C13   aromatic  1.396  0.020  1.396
 117  C12  C10   single    1.468  0.020  1.468
 117  C13  C14   aromatic  1.387  0.020  1.387
 117  C13  H13   single    0.930  0.020  1.080
 117  C14  C15   aromatic  1.389  0.020  1.389
 117  C14  H14   single    0.930  0.020  1.080
 117  C15  C16   aromatic  1.389  0.020  1.389
 117  C15  H15   single    0.930  0.020  1.080
 117  C16  H16   single    0.930  0.020  1.080
 117  C83  C82   aromatic  1.388  0.020  1.388
 117  C83  C84   aromatic  1.381  0.020  1.381
 117  C83  H83   single    0.930  0.020  1.080
 117  C82  C81   aromatic  1.393  0.020  1.393
 117  C82  H82   single    0.930  0.020  1.080
 117  C81  C86   aromatic  1.394  0.020  1.394
 117  C81  C8    single    1.474  0.020  1.474
 117  C86  C85   aromatic  1.387  0.020  1.387
 117  C86  H86   single    0.930  0.020  1.080
 117  C85  C84   aromatic  1.383  0.020  1.383
 117  C85  H85   single    0.930  0.020  1.080
 117  C84  F1    single    1.340  0.020  1.340
 117  C8   N1    aromatic  1.371  0.020  1.371
 117  C8   C10   aromatic  1.374  0.020  1.374
 117  C19  C20   aromatic  1.398  0.020  1.398
 117  C19  C24   aromatic  1.396  0.020  1.396
 117  C19  N2    single    1.399  0.020  1.399
 117  C20  C21   aromatic  1.384  0.020  1.384
 117  C20  H20   single    0.930  0.020  1.080
 117  C21  C22   aromatic  1.389  0.020  1.389
 117  C21  H21   single    0.930  0.020  1.080
 117  C22  C23   aromatic  1.387  0.020  1.387
 117  C22  H22   single    0.930  0.020  1.080
 117  C23  C24   aromatic  1.389  0.020  1.389
 117  C23  H23   single    0.930  0.020  1.080
 117  C24  H24   single    0.930  0.020  1.080
 117  O1B  C1    single    1.335  0.020  1.335
 117  O1B  H1B   single    0.850  0.020  0.980
 117  O1A  C1    double    1.202  0.020  1.202
 117  O3   C3    single    1.412  0.020  1.412
 117  O3   HO3   single    0.850  0.020  0.980
 117  C1   C2    single    1.509  0.020  1.509
 117  C2   C3    single    1.526  0.020  1.526
 117  C2   H21A  single    0.970  0.020  1.090
 117  C2   H22A  single    0.970  0.020  1.090
 117  C3   C4    single    1.527  0.020  1.527
 117  C3   H3    single    0.970  0.020  1.090
 117  C4   C5    single    1.526  0.020  1.526
 117  C4   H41   single    0.970  0.020  1.090
 117  C4   H42   single    0.970  0.020  1.090
 117  C5   C6    single    1.529  0.020  1.529
 117  C5   O5    single    1.413  0.020  1.413
 117  C5   H5    single    0.970  0.020  1.090
 117  C6   C7    single    1.526  0.020  1.526
 117  C6   H61   single    0.970  0.020  1.090
 117  C6   H62   single    0.970  0.020  1.090
 117  C7   N1    single    1.451  0.020  1.451
 117  C7   H71   single    0.970  0.020  1.090
 117  C7   H72   single    0.970  0.020  1.090
 117  N1   C9    aromatic  1.368  0.020  1.368
 117  C10  C11   aromatic  1.425  0.020  1.425
 117  C11  C18   single    1.487  0.020  1.487
 117  C11  C9    aromatic  1.381  0.020  1.381
 117  C18  N2    single    1.358  0.020  1.358
 117  C18  O18   double    1.218  0.020  1.218
 117  N2   HN2   single    0.860  0.020  1.020
 117  C9   C91   single    1.503  0.020  1.503
 117  C91  C93   single    1.528  0.020  1.528
 117  C91  C92   single    1.531  0.020  1.531
 117  C91  H91   single    0.970  0.020  1.090
 117  C93  H931  single    0.970  0.020  1.090
 117  C93  H932  single    0.970  0.020  1.090
 117  C93  H933  single    0.970  0.020  1.090
 117  C92  H921  single    0.970  0.020  1.090
 117  C92  H922  single    0.970  0.020  1.090
 117  C92  H923  single    0.970  0.020  1.090
 117  O5   HO5   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
 117  H17   C17  C16   119.34  3.000
 117  H17   C17  C12   119.78  3.000
 117  C16   C17  C12   120.87  3.000
 117  C10   C12  C13   120.58  3.000
 117  C10   C12  C17   121.20  3.000
 117  C13   C12  C17   118.23  3.000
 117  H13   C13  C14   119.24  3.000
 117  H13   C13  C12   119.79  3.000
 117  C14   C13  C12   120.96  3.000
 117  H14   C14  C15   120.18  3.000
 117  H14   C14  C13   119.58  3.000
 117  C15   C14  C13   120.24  3.000
 117  H15   C15  C16   120.29  3.000
 117  H15   C15  C14   120.32  3.000
 117  C16   C15  C14   119.39  3.000
 117  H16   C16  C15   120.08  3.000
 117  H16   C16  C17   119.59  3.000
 117  C15   C16  C17   120.32  3.000
 117  H83   C83  C84   120.56  3.000
 117  H83   C83  C82   120.85  3.000
 117  C84   C83  C82   118.59  3.000
 117  H82   C82  C81   119.70  3.000
 117  H82   C82  C83   119.23  3.000
 117  C81   C82  C83   121.07  3.000
 117  C8    C81  C86   120.57  3.000
 117  C8    C81  C82   120.89  3.000
 117  C86   C81  C82   118.54  3.000
 117  H86   C86  C85   119.07  3.000
 117  H86   C86  C81   119.56  3.000
 117  C85   C86  C81   121.36  3.000
 117  H85   C85  C84   120.67  3.000
 117  H85   C85  C86   121.05  3.000
 117  C84   C85  C86   118.27  3.000
 117  F1    C84  C85   118.81  3.000
 117  F1    C84  C83   119.02  3.000
 117  C85   C84  C83   122.17  3.000
 117  C10   C8   N1    108.15  3.000
 117  C10   C8   C81   129.60  3.000
 117  N1    C8   C81   122.23  3.000
 117  N2    C19  C24   124.37  3.000
 117  N2    C19  C20   116.54  3.000
 117  C24   C19  C20   119.09  3.000
 117  H20   C20  C21   119.56  3.000
 117  H20   C20  C19   119.77  3.000
 117  C21   C20  C19   120.66  3.000
 117  H21   C21  C22   120.32  3.000
 117  H21   C21  C20   119.30  3.000
 117  C22   C21  C20   120.38  3.000
 117  H22   C22  C23   120.62  3.000
 117  H22   C22  C21   120.43  3.000
 117  C23   C22  C21   118.96  3.000
 117  H23   C23  C24   118.67  3.000
 117  H23   C23  C22   119.98  3.000
 117  C24   C23  C22   121.35  3.000
 117  H24   C24  C23   119.52  3.000
 117  H24   C24  C19   120.93  3.000
 117  C23   C24  C19   119.56  3.000
 117  H1B   O1B  C1    112.28  3.000
 117  HO3   O3   C3    109.94  3.000
 117  H22A  C2   H21A  107.51  3.000
 117  H22A  C2   C3    110.09  3.000
 117  H21A  C2   C3    109.36  3.000
 117  H22A  C2   C1    108.50  3.000
 117  H21A  C2   C1    109.96  3.000
 117  C3    C2   C1    111.34  3.000
 117  H3    C3   C4    108.28  3.000
 117  H3    C3   C2    108.44  3.000
 117  C4    C3   C2    110.75  3.000
 117  H3    C3   O3    110.29  3.000
 117  C4    C3   O3    112.88  3.000
 117  C2    C3   O3    106.13  3.000
 117  H42   C4   H41   107.16  3.000
 117  H42   C4   C5    109.24  3.000
 117  H41   C4   C5    109.42  3.000
 117  H42   C4   C3    108.38  3.000
 117  H41   C4   C3    109.08  3.000
 117  C5    C4   C3    113.36  3.000
 117  H5    C5   O5    109.15  3.000
 117  H5    C5   C6    107.89  3.000
 117  O5    C5   C6    111.91  3.000
 117  H5    C5   C4    108.46  3.000
 117  O5    C5   C4    107.36  3.000
 117  C6    C5   C4    111.99  3.000
 117  H62   C6   H61   105.80  3.000
 117  H62   C6   C7    111.03  3.000
 117  H61   C6   C7    108.01  3.000
 117  H62   C6   C5    109.32  3.000
 117  H61   C6   C5    109.88  3.000
 117  C7    C6   C5    112.58  3.000
 117  C9    N1   C7    126.90  3.000
 117  C9    N1   C8    110.23  3.000
 117  C7    N1   C8    122.86  3.000
 117  C11   C10  C8    106.54  3.000
 117  C11   C10  C12   126.77  3.000
 117  C8    C10  C12   126.65  3.000
 117  C9    C11  C18   128.53  3.000
 117  C9    C11  C10   108.19  3.000
 117  C18   C11  C10   122.78  3.000
 117  O18   C18  N2    124.04  3.000
 117  O18   C18  C11   121.84  3.000
 117  N2    C18  C11   114.09  3.000
 117  HN2   N2   C18   115.17  3.000
 117  HN2   N2   C19   114.98  3.000
 117  C18   N2   C19   129.85  3.000
 117  C91   C9   C11   130.79  3.000
 117  C91   C9   N1    121.90  3.000
 117  C11   C9   N1    106.86  3.000
 117  H91   C91  C92   107.17  3.000
 117  H91   C91  C93   106.00  3.000
 117  C92   C91  C93   110.83  3.000
 117  H91   C91  C9    107.90  3.000
 117  C92   C91  C9    110.49  3.000
 117  C93   C91  C9    114.08  3.000
 117  H933  C93  H932  108.33  3.000
 117  H933  C93  H931  107.09  3.000
 117  H932  C93  H931  107.74  3.000
 117  H933  C93  C91   112.21  3.000
 117  H932  C93  C91   111.75  3.000
 117  H931  C93  C91   109.50  3.000
 117  H923  C92  H922  107.72  3.000
 117  H923  C92  H921  107.78  3.000
 117  H922  C92  H921  107.94  3.000
 117  H923  C92  C91   111.60  3.000
 117  H922  C92  C91   111.15  3.000
 117  H921  C92  C91   110.50  3.000
 117  HO5   O5   C5    108.95  3.000
 117  H72   C7   H71   105.92  3.000
 117  H72   C7   N1    107.18  3.000
 117  H71   C7   N1    109.06  3.000
 117  H72   C7   C6    109.55  3.000
 117  H71   C7   C6    111.85  3.000
 117  N1    C7   C6    112.94  3.000
 117  C2    C1   O1A   124.66  3.000
 117  C2    C1   O1B   116.39  3.000
 117  O1A   C1   O1B   118.95  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
 117  CONST_01  C14   C13  C12  C17     0.00   0.0  0
 117  CONST_04  C14   C15  C16  C17     0.00   0.0  0
 117  CONST_05  C15   C16  C17  C12     0.00   0.0  0
 117  CONST_06  C15   C14  C13  C12     0.00   0.0  0
 117  CONST_07  C81   C8   C10  C12     0.00   0.0  0
 117  CONST_08  N1    C8   C10  C12   180.00   0.0  0
 117  CONST_09  C9    C11  C10  C12   180.00   0.0  0
 117  CONST_10  C16   C17  C12  C13     0.00   0.0  0
 117  CONST_13  C16   C15  C14  C13     0.00   0.0  0
 117  CONST_14  C10   C12  C13  C14   180.00   0.0  0
 117  CONST_15  C10   C12  C17  C16   180.00   0.0  0
 117  CONST_16  C86   C81  C82  C83     0.00   0.0  0
 117  CONST_17  C8    C81  C82  C83   180.00   0.0  0
 117  CONST_18  C86   C85  C84  C83     0.00   0.0  0
 117  CONST_19  C85   C84  C83  C82     0.00   0.0  0
 117  CONST_20  C85   C86  C81  C82     0.00   0.0  0
 117  CONST_23  C84   C83  C82  C81     0.00   0.0  0
 117  CONST_24  C84   C85  C86  C81     0.00   0.0  0
 117  CONST_25  C9    N1   C8   C81   180.00   0.0  0
 117  CONST_26  C11   C10  C8   C81   180.00   0.0  0
 117  CONST_29  C8    C81  C86  C85   180.00   0.0  0
 117  CONST_30  C11   C9   N1   C8      0.00   0.0  0
 117  CONST_31  C9    C11  C10  C8      0.00   0.0  0
 117  CONST_32  C22   C21  C20  C19     0.00   0.0  0
 117  CONST_33  C22   C23  C24  C19     0.00   0.0  0
 117  CONST_34  C23   C24  C19  C20     0.00   0.0  0
 117  CONST_35  C23   C22  C21  C20     0.00   0.0  0
 117  CONST_36  C24   C19  C20  C21     0.00   0.0  0
 117  CONST_37  C24   C23  C22  C21     0.00   0.0  0
 117  CONST_38  C11   C10  C8   N1      0.00   0.0  0
 117  CONST_39  C10   C11  C9   N1      0.00   0.0  0
 117  CONST_40  C9    N1   C8   C10     0.00   0.0  0
 117  CONST_41  C18   C11  C10  C12     0.00   0.0  0
 117  CONST_42  F1    C84  C83  C82   180.00   0.0  0
 117  CONST_43  C7    N1   C8   C81     0.00   0.0  0
 117  CONST_44  F1    C84  C85  C86   180.00   0.0  0
 117  CONST_45  C91   C9   N1   C8    180.00   0.0  0
 117  CONST_46  C18   C11  C10  C8    180.00   0.0  0
 117  CONST_47  N2    C19  C20  C21   180.00   0.0  0
 117  CONST_48  N2    C19  C24  C23   180.00   0.0  0
 117  CONST_49  C10   C8   N1   C7    180.00   0.0  0
 117  CONST_50  C11   C9   N1   C7    180.00   0.0  0
 117  CONST_51  C18   C11  C9   N1    180.00   0.0  0
 117  CONST_52  C91   C9   C11  C10   180.00   0.0  0
 117  CONST_53  H13   C13  C12  C17   180.00   0.0  0
 117  CONST_54  H15   C15  C16  C17   180.00   0.0  0
 117  CONST_55  H16   C16  C17  C12   180.00   0.0  0
 117  CONST_56  H14   C14  C13  C12   180.00   0.0  0
 117  CONST_57  H17   C17  C12  C13   180.00   0.0  0
 117  CONST_58  H85   C85  C84  C83   180.00   0.0  0
 117  CONST_59  H86   C86  C81  C82   180.00   0.0  0
 117  CONST_60  H83   C83  C82  C81   180.00   0.0  0
 117  CONST_61  H82   C82  C81  C86   180.00   0.0  0
 117  CONST_62  H21   C21  C20  C19   180.00   0.0  0
 117  CONST_63  H23   C23  C24  C19   180.00   0.0  0
 117  CONST_64  H24   C24  C19  C20   180.00   0.0  0
 117  CONST_65  H22   C22  C21  C20   180.00   0.0  0
 117  CONST_66  H20   C20  C21  C22   180.00   0.0  0
 117  CONST_67  C11   C18  N2   C19   180.00   0.0  0
 117  CONST_68  C18   N2   C19  C20   180.00   0.0  0
 117  CONST_69  C18   N2   C19  C24     0.00   0.0  0
 117  CONST_70  HN2   N2   C19  C20     0.00   0.0  0
 117  CONST_71  O18   C18  N2   C19     0.00   0.0  0
 117  CONST_72  H1B   O1B  C1   O1A   180.00   0.0  0
 117  Var_01    C6    C7   N1   C8    -90.19  30.0  3
 117  Var_02    C93   C91  C9   N1    133.79  30.0  2
 117  Var_03    N2    C18  C11  C10  -109.33  30.0  2
 117  Var_04    N1    C7   C6   C5    160.70  30.0  3
 117  Var_05    H931  C93  C91  C9   -169.79  30.0  3
 117  Var_06    H921  C92  C91  C9    175.63  30.0  3
 117  Var_07    C3    C2   C1   O1B   -62.85  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
 117  chir_01  C3  O3  C2  C4  negativ
 117  chir_02  C5  O5  C6  C4  positiv

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
 117  plan-1  C12  0.020
 117  plan-1  C81  0.020
 117  plan-1  C8   0.020
 117  plan-1  N1   0.020
 117  plan-1  C10  0.020
 117  plan-1  C11  0.020
 117  plan-1  C18  0.020
 117  plan-1  C9   0.020
 117  plan-1  C91  0.020
 117  plan-1  C7   0.020
 117  plan-2  C17  0.020
 117  plan-2  C12  0.020
 117  plan-2  C13  0.020
 117  plan-2  C14  0.020
 117  plan-2  C15  0.020
 117  plan-2  C16  0.020
 117  plan-2  C10  0.020
 117  plan-2  H17  0.020
 117  plan-2  H13  0.020
 117  plan-2  H14  0.020
 117  plan-2  H15  0.020
 117  plan-2  H16  0.020
 117  plan-3  C83  0.020
 117  plan-3  C82  0.020
 117  plan-3  C81  0.020
 117  plan-3  C86  0.020
 117  plan-3  C85  0.020
 117  plan-3  C84  0.020
 117  plan-3  F1   0.020
 117  plan-3  C8   0.020
 117  plan-3  H83  0.020
 117  plan-3  H82  0.020
 117  plan-3  H86  0.020
 117  plan-3  H85  0.020
 117  plan-4  C19  0.020
 117  plan-4  C20  0.020
 117  plan-4  C21  0.020
 117  plan-4  C22  0.020
 117  plan-4  C23  0.020
 117  plan-4  C24  0.020
 117  plan-4  N2   0.020
 117  plan-4  H20  0.020
 117  plan-4  H21  0.020
 117  plan-4  H22  0.020
 117  plan-4  H23  0.020
 117  plan-4  H24  0.020
 117  plan-5  C19  0.020
 117  plan-5  C11  0.020
 117  plan-5  C18  0.020
 117  plan-5  N2   0.020
 117  plan-5  O18  0.020
 117  plan-5  HN2  0.020
 117  plan-6  O1B  0.020
 117  plan-6  O1A  0.020
 117  plan-6  C2   0.020
 117  plan-6  H1B  0.020
 117  plan-6  C1   0.020

