# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon May 25 21:35:38 2020
#   Inital geometry file: a 208 line input string
#   Ligand name: N'-[(1S,2S)-2-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]3NCCN(Cc4ccccc4)C3=O
#
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
 316  316  N'-[(1S,2S)-2-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide  ligand  87  45  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_316
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
 316  C1    C  CR16  0  -0.310  -4.8094   0.5595  -1.5475
 316  C2    C  CR6   0  -0.035  -4.5084   0.5246  -0.1913
 316  C3    C  CR16  0  -0.330  -3.2718   0.0575   0.2312
 316  C4    C  CR6   0   0.007  -2.3183  -0.3249  -0.7051
 316  C5    C  CR16  0  -0.357  -2.6360  -0.2902  -2.0604
 316  C6    C  CR6   0   0.133  -3.8822   0.1445  -2.4987
 316  C7    C  C     0   0.511  -5.5449   0.8703   0.8363
 316  N1    N  NT    0  -0.437  -5.9070   2.1598   0.9501
 316  O1    O  O     0  -0.492  -6.0258  -0.0241   1.5212
 316  C8    C  CH2   0  -0.307  -6.9197   2.5264   1.9299
 316  C9    C  CH2   0  -0.304  -5.2216   3.2665   0.2982
 316  C10   C  CH2   0  -0.429  -6.0006   3.8664  -0.8652
 316  C11   C  CH3   0  -0.667  -5.2968   5.0860  -1.4420
 316  C12   C  CH2   0  -0.427  -6.3505   2.7266   3.3303
 316  C13   C  CH3   0  -0.668  -7.4198   3.1881   4.3098
 316  C14   C  CH3   0  -0.722  -4.2147   0.1874  -3.9610
 316  C15   C  C     0   0.544  -0.9946  -0.8144  -0.2031
 316  O2    O  O     0  -0.479  -0.8939  -1.3200   0.9050
 316  N2    N  NH1   0  -0.655   0.0434  -0.6384  -1.0397
 316  C16   C  CH1   0  -0.074   1.3702  -1.1633  -0.8087
 316  C17   C  CH1   0   0.019   2.3915  -0.0354  -1.0438
 316  O3    O  OH1   0  -0.656   2.2281   0.5106  -2.3286
 316  C18   C  CH2   0  -0.539   1.6150  -2.3972  -1.6913
 316  C19   C  CR6   0   0.172   0.6464  -3.4894  -1.3495
 316  C20   C  CR16  0  -0.485  -0.5024  -3.6861  -2.1080
 316  C21   C  CR6   0   0.559  -1.4037  -4.6579  -1.7178
 316  C22   C  CR16  0  -0.574  -1.2139  -5.4526  -0.6050
 316  C23   C  CR6   0   0.559  -0.0583  -5.2325   0.1219
 316  C24   C  CR16  0  -0.460   0.8717  -4.2744  -0.2217
 316  F1    F  F     0  -0.311  -2.5125  -4.8413  -2.4483
 316  F2    F  F     0  -0.312   0.1591  -5.9868   1.2087
 316  C25   C  CH1   0  -0.272   3.8339  -0.5011  -0.7686
 316  C26   C  C     0   0.600   4.8141   0.6795  -0.7071
 316  N4    N  NT    0  -0.466   5.8918   0.5352   0.0965
 316  C28   C  CH2   0  -0.277   6.0810  -0.5548   1.0431
 316  C29   C  CH2   0  -0.334   5.2323  -1.7569   0.6898
 316  N3    N  NH1   0  -0.583   3.8697  -1.3758   0.3850
 316  O4    O  O     0  -0.493   4.6426   1.6771  -1.3936
 316  C27   C  CH2   0  -0.414   6.8612   1.6150   0.2059
 316  C31   C  CR6   0   0.132   6.6708   2.4351   1.4574
 316  C32   C  CR16  0  -0.306   7.5672   2.3316   2.5158
 316  C33   C  CR16  0  -0.242   7.3839   3.0713   3.6785
 316  C34   C  CR16  0  -0.267   6.2962   3.9246   3.7939
 316  C35   C  CR16  0  -0.241   5.3946   4.0347   2.7411
 316  C36   C  CR16  0  -0.297   5.5809   3.2959   1.5821
 316  H1    H  HCR6  0   0.261  -5.7858   0.8986  -1.8729
 316  H3    H  HCR6  0   0.262  -3.0401   0.0083   1.2873
 316  H5    H  HCR6  0   0.248  -1.9233  -0.6343  -2.8008
 316  H8    H  HCH2  0   0.247  -7.3856   3.4527   1.5870
 316  H8A   H  HCH2  0   0.250  -7.7031   1.7685   1.9448
 316  H9    H  HCH2  0   0.251  -5.0474   4.0366   1.0559
 316  H9A   H  HCH2  0   0.261  -4.2358   2.9435  -0.0360
 316  H10   H  HCH2  0   0.225  -6.1314   3.1114  -1.6438
 316  H10A  H  HCH2  0   0.231  -7.0044   4.1426  -0.5316
 316  H11   H  HCH3  0   0.235  -5.8560   5.4978  -2.2817
 316  H11A  H  HCH3  0   0.223  -5.1922   5.8752  -0.6956
 316  H11B  H  HCH3  0   0.223  -4.2976   4.8355  -1.8024
 316  H12   H  HCH2  0   0.230  -5.9072   1.7909   3.6769
 316  H12A  H  HCH2  0   0.223  -5.5425   3.4628   3.2923
 316  H13   H  HCH3  0   0.234  -7.0059   3.3195   5.3095
 316  H13A  H  HCH3  0   0.221  -7.8547   4.1418   4.0047
 316  H13B  H  HCH3  0   0.222  -8.2324   2.4630   4.3822
 316  H14   H  HCH3  0   0.255  -4.0212   1.1804  -4.3715
 316  H14A  H  HCH3  0   0.248  -3.6155  -0.5230  -4.5287
 316  H14B  H  HCH3  0   0.250  -5.2658  -0.0369  -4.1379
 316  HN2   H  HNH1  0   0.397  -0.1017  -0.1441  -1.9063
 316  H16   H  HCH1  0   0.271   1.4194  -1.4710   0.2336
 316  H17   H  HCH1  0   0.257   2.1392   0.7673  -0.3425
 316  HO3   H  HOH1  0   0.449   2.6018  -0.0917  -2.9803
 316  H18   H  HCH2  0   0.254   1.5200  -2.1354  -2.7481
 316  H18A  H  HCH2  0   0.278   2.6329  -2.7525  -1.5261
 316  H20   H  HCR6  0   0.272  -0.6917  -3.0920  -2.9932
 316  H22   H  HCR6  0   0.300  -1.9327  -6.2085  -0.3170
 316  H24   H  HCR6  0   0.270   1.7591  -4.1315   0.3835
 316  H25   H  HCH1  0   0.278   4.1649  -1.0977  -1.6321
 316  H28   H  HCH2  0   0.247   7.1394  -0.8264   1.0513
 316  H28A  H  HCH2  0   0.241   5.8318  -0.2082   2.0520
 316  H29   H  HCH2  0   0.243   5.6468  -2.2757  -0.1784
 316  H29A  H  HCH2  0   0.260   5.2417  -2.4612   1.5218
 316  HN3   H  HNH1  0   0.355   3.4653  -0.9062   1.1889
 316  H27   H  HCH2  0   0.268   7.8586   1.1689   0.2060
 316  H27A  H  HCH2  0   0.279   6.7865   2.2432  -0.6791
 316  H32   H  HCR6  0   0.252   8.4185   1.6652   2.4346
 316  H33   H  HCR6  0   0.256   8.0899   2.9767   4.4934
 316  H34   H  HCR6  0   0.256   6.1507   4.5024   4.6976
 316  H35   H  HCR6  0   0.255   4.5456   4.7014   2.8223
 316  H36   H  HCR6  0   0.252   4.8752   3.3929   0.7659

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
 316  C1   C2    aromatic  1.390  0.020  1.390
 316  C1   C6    aromatic  1.392  0.020  1.392
 316  C2   C3    aromatic  1.388  0.020  1.388
 316  C2   C7    single    1.500  0.020  1.500
 316  C3   C4    aromatic  1.390  0.020  1.390
 316  C4   C5    aromatic  1.393  0.020  1.393
 316  C4   C15   single    1.498  0.020  1.498
 316  C5   C6    aromatic  1.391  0.020  1.391
 316  C6   C14   single    1.500  0.020  1.500
 316  C7   N1    single    1.344  0.020  1.344
 316  C7   O1    double    1.225  0.020  1.225
 316  N1   C8    single    1.456  0.020  1.456
 316  N1   C9    single    1.456  0.020  1.456
 316  C8   C12   single    1.525  0.020  1.525
 316  C9   C10   single    1.523  0.020  1.523
 316  C10  C11   single    1.522  0.020  1.522
 316  C12  C13   single    1.522  0.020  1.522
 316  C15  O2    double    1.222  0.020  1.222
 316  C15  N2    single    1.345  0.020  1.345
 316  N2   C16   single    1.445  0.020  1.445
 316  C16  C17   single    1.540  0.020  1.540
 316  C16  C18   single    1.537  0.020  1.537
 316  C17  O3    single    1.406  0.020  1.406
 316  C17  C25   single    1.540  0.020  1.540
 316  C18  C19   single    1.499  0.020  1.499
 316  C19  C20   aromatic  1.391  0.020  1.391
 316  C19  C24   aromatic  1.392  0.020  1.392
 316  C20  C21   aromatic  1.382  0.020  1.382
 316  C21  C22   aromatic  1.381  0.020  1.381
 316  C21  F1    single    1.340  0.020  1.340
 316  C22  C23   aromatic  1.383  0.020  1.383
 316  C23  C24   aromatic  1.379  0.020  1.379
 316  C23  F2    single    1.341  0.020  1.341
 316  C25  C26   single    1.536  0.020  1.536
 316  C25  N3    single    1.448  0.020  1.448
 316  C26  N4    single    1.352  0.020  1.352
 316  C26  O4    double    1.223  0.020  1.223
 316  N4   C28   single    1.456  0.020  1.456
 316  N4   C27   single    1.455  0.020  1.455
 316  C28  C29   single    1.513  0.020  1.513
 316  C29  N3    single    1.447  0.020  1.447
 316  C27  C31   single    1.508  0.020  1.508
 316  C31  C32   aromatic  1.391  0.020  1.391
 316  C31  C36   aromatic  1.394  0.020  1.394
 316  C32  C33   aromatic  1.390  0.020  1.390
 316  C33  C34   aromatic  1.387  0.020  1.387
 316  C34  C35   aromatic  1.391  0.020  1.391
 316  C35  C36   aromatic  1.387  0.020  1.387
 316  C1   H1    single    0.930  0.020  1.080
 316  C3   H3    single    0.930  0.020  1.080
 316  C5   H5    single    0.930  0.020  1.080
 316  C8   H8    single    0.970  0.020  1.090
 316  C8   H8A   single    0.970  0.020  1.090
 316  C9   H9    single    0.970  0.020  1.090
 316  C9   H9A   single    0.970  0.020  1.090
 316  C10  H10   single    0.970  0.020  1.090
 316  C10  H10A  single    0.970  0.020  1.090
 316  C11  H11   single    0.970  0.020  1.090
 316  C11  H11A  single    0.970  0.020  1.090
 316  C11  H11B  single    0.970  0.020  1.090
 316  C12  H12   single    0.970  0.020  1.090
 316  C12  H12A  single    0.970  0.020  1.090
 316  C13  H13   single    0.970  0.020  1.090
 316  C13  H13A  single    0.970  0.020  1.090
 316  C13  H13B  single    0.970  0.020  1.090
 316  C14  H14   single    0.970  0.020  1.090
 316  C14  H14A  single    0.970  0.020  1.090
 316  C14  H14B  single    0.970  0.020  1.090
 316  N2   HN2   single    0.860  0.020  1.020
 316  C16  H16   single    0.970  0.020  1.090
 316  C17  H17   single    0.970  0.020  1.090
 316  O3   HO3   single    0.850  0.020  0.980
 316  C18  H18   single    0.970  0.020  1.090
 316  C18  H18A  single    0.970  0.020  1.090
 316  C20  H20   single    0.930  0.020  1.080
 316  C22  H22   single    0.930  0.020  1.080
 316  C24  H24   single    0.930  0.020  1.080
 316  C25  H25   single    0.970  0.020  1.090
 316  C28  H28   single    0.970  0.020  1.090
 316  C28  H28A  single    0.970  0.020  1.090
 316  C29  H29   single    0.970  0.020  1.090
 316  C29  H29A  single    0.970  0.020  1.090
 316  N3   HN3   single    0.890  0.020  1.040
 316  C27  H27   single    0.970  0.020  1.090
 316  C27  H27A  single    0.970  0.020  1.090
 316  C32  H32   single    0.930  0.020  1.080
 316  C33  H33   single    0.930  0.020  1.080
 316  C34  H34   single    0.930  0.020  1.080
 316  C35  H35   single    0.930  0.020  1.080
 316  C36  H36   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
 316  H1    C1   C6    119.23  3.000
 316  H1    C1   C2    119.74  3.000
 316  C6    C1   C2    121.02  3.000
 316  C7    C2   C3    119.00  3.000
 316  C7    C2   C1    120.87  3.000
 316  C3    C2   C1    119.90  3.000
 316  H3    C3   C4    119.86  3.000
 316  H3    C3   C2    120.20  3.000
 316  C4    C3   C2    119.93  3.000
 316  C15   C4   C5    122.41  3.000
 316  C15   C4   C3    118.06  3.000
 316  C5    C4   C3    119.48  3.000
 316  H5    C5   C6    118.24  3.000
 316  H5    C5   C4    120.46  3.000
 316  C6    C5   C4    121.27  3.000
 316  C14   C6   C5    120.98  3.000
 316  C14   C6   C1    120.67  3.000
 316  C5    C6   C1    118.34  3.000
 316  O1    C7   N1    123.19  3.000
 316  O1    C7   C2    119.08  3.000
 316  N1    C7   C2    117.73  3.000
 316  C9    N1   C8    115.94  3.000
 316  C9    N1   C7    124.37  3.000
 316  C8    N1   C7    119.07  3.000
 316  H8A   C8   H8    106.70  3.000
 316  H8A   C8   C12   110.30  3.000
 316  H8    C8   C12   109.65  3.000
 316  H8A   C8   N1    109.51  3.000
 316  H8    C8   N1    107.40  3.000
 316  C12   C8   N1    113.05  3.000
 316  H9A   C9   H9    106.07  3.000
 316  H9A   C9   C10   110.19  3.000
 316  H9    C9   C10   109.45  3.000
 316  H9A   C9   N1    109.75  3.000
 316  H9    C9   N1    107.45  3.000
 316  C10   C9   N1    113.62  3.000
 316  H10A  C10  H10   106.39  3.000
 316  H10A  C10  C11   109.74  3.000
 316  H10   C10  C11   109.82  3.000
 316  H10A  C10  C9    109.63  3.000
 316  H10   C10  C9    109.48  3.000
 316  C11   C10  C9    111.63  3.000
 316  H11B  C11  H11A  107.71  3.000
 316  H11B  C11  H11   107.58  3.000
 316  H11A  C11  H11   107.64  3.000
 316  H11B  C11  C10   111.39  3.000
 316  H11A  C11  C10   111.39  3.000
 316  H11   C11  C10   110.95  3.000
 316  H12A  C12  H12   106.73  3.000
 316  H12A  C12  C13   109.71  3.000
 316  H12   C12  C13   109.93  3.000
 316  H12A  C12  C8    109.40  3.000
 316  H12   C12  C8    109.30  3.000
 316  C13   C12  C8    111.64  3.000
 316  H13B  C13  H13A  107.59  3.000
 316  H13B  C13  H13   107.58  3.000
 316  H13A  C13  H13   107.60  3.000
 316  H13B  C13  C12   111.36  3.000
 316  H13A  C13  C12   111.41  3.000
 316  H13   C13  C12   111.11  3.000
 316  H14B  C14  H14A  108.18  3.000
 316  H14B  C14  H14   107.29  3.000
 316  H14A  C14  H14   107.45  3.000
 316  H14B  C14  C6    111.49  3.000
 316  H14A  C14  C6    111.56  3.000
 316  H14   C14  C6    110.68  3.000
 316  N2    C15  O2    123.68  3.000
 316  N2    C15  C4    115.52  3.000
 316  O2    C15  C4    120.79  3.000
 316  HN2   N2   C16   116.58  3.000
 316  HN2   N2   C15   119.20  3.000
 316  C16   N2   C15   124.17  3.000
 316  H16   C16  C18   108.42  3.000
 316  H16   C16  C17   108.87  3.000
 316  C18   C16  C17   113.25  3.000
 316  H16   C16  N2    107.30  3.000
 316  C18   C16  N2    110.24  3.000
 316  C17   C16  N2    108.57  3.000
 316  H17   C17  C25   108.84  3.000
 316  H17   C17  O3    105.89  3.000
 316  C25   C17  O3    112.93  3.000
 316  H17   C17  C16   106.63  3.000
 316  C25   C17  C16   111.86  3.000
 316  O3    C17  C16   110.31  3.000
 316  HO3   O3   C17   109.30  3.000
 316  H18A  C18  H18   107.80  3.000
 316  H18A  C18  C19   109.33  3.000
 316  H18   C18  C19   109.80  3.000
 316  H18A  C18  C16   108.86  3.000
 316  H18   C18  C16   110.44  3.000
 316  C19   C18  C16   110.55  3.000
 316  C24   C19  C20   119.71  3.000
 316  C24   C19  C18   119.39  3.000
 316  C20   C19  C18   120.82  3.000
 316  H20   C20  C21   120.18  3.000
 316  H20   C20  C19   120.85  3.000
 316  C21   C20  C19   118.97  3.000
 316  F1    C21  C22   118.31  3.000
 316  F1    C21  C20   118.82  3.000
 316  C22   C21  C20   122.87  3.000
 316  H22   C22  C23   121.76  3.000
 316  H22   C22  C21   121.69  3.000
 316  C23   C22  C21   116.55  3.000
 316  F2    C23  C24   118.93  3.000
 316  F2    C23  C22   118.16  3.000
 316  C24   C23  C22   122.91  3.000
 316  H24   C24  C23   120.32  3.000
 316  H24   C24  C19   120.70  3.000
 316  C23   C24  C19   118.98  3.000
 316  H25   C25  N3    106.87  3.000
 316  H25   C25  C26   104.84  3.000
 316  N3    C25  C26   114.62  3.000
 316  H25   C25  C17   107.78  3.000
 316  N3    C25  C17   110.37  3.000
 316  C26   C25  C17   111.86  3.000
 316  O4    C26  N4    122.17  3.000
 316  O4    C26  C25   121.00  3.000
 316  N4    C26  C25   116.78  3.000
 316  C27   N4   C28   114.84  3.000
 316  C27   N4   C26   119.77  3.000
 316  C28   N4   C26   124.74  3.000
 316  H28A  C28  H28   106.98  3.000
 316  H28A  C28  C29   109.80  3.000
 316  H28   C28  C29   110.33  3.000
 316  H28A  C28  N4    109.41  3.000
 316  H28   C28  N4    108.47  3.000
 316  C29   C28  N4    111.72  3.000
 316  H29A  C29  H29   107.23  3.000
 316  H29A  C29  N3    109.82  3.000
 316  H29   C29  N3    108.34  3.000
 316  H29A  C29  C28   109.28  3.000
 316  H29   C29  C28   110.47  3.000
 316  N3    C29  C28   111.59  3.000
 316  HN3   N3   C29   109.28  3.000
 316  HN3   N3   C25   109.98  3.000
 316  C29   N3   C25   110.49  3.000
 316  H27A  C27  H27   107.37  3.000
 316  H27A  C27  C31   110.63  3.000
 316  H27   C27  C31   109.70  3.000
 316  H27A  C27  N4    108.75  3.000
 316  H27   C27  N4    107.77  3.000
 316  C31   C27  N4    112.44  3.000
 316  C36   C31  C32   118.79  3.000
 316  C36   C31  C27   120.56  3.000
 316  C32   C31  C27   120.64  3.000
 316  H32   C32  C33   119.55  3.000
 316  H32   C32  C31   119.66  3.000
 316  C33   C32  C31   120.79  3.000
 316  H33   C33  C34   120.17  3.000
 316  H33   C33  C32   119.82  3.000
 316  C34   C33  C32   120.01  3.000
 316  H34   C34  C35   120.17  3.000
 316  H34   C34  C33   120.21  3.000
 316  C35   C34  C33   119.61  3.000
 316  H35   C35  C36   119.74  3.000
 316  H35   C35  C34   120.03  3.000
 316  C36   C35  C34   120.22  3.000
 316  H36   C36  C35   119.63  3.000
 316  H36   C36  C31   119.80  3.000
 316  C35   C36  C31   120.57  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
 316  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 316  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 316  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 316  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 316  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 316  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 316  CONST_07  C22  C21  C20  C19    0.00   0.0  0
 316  CONST_08  C22  C23  C24  C19    0.00   0.0  0
 316  CONST_09  C23  C24  C19  C20    0.00   0.0  0
 316  CONST_10  C23  C22  C21  C20    0.00   0.0  0
 316  CONST_11  C24  C19  C20  C21    0.00   0.0  0
 316  CONST_12  C24  C23  C22  C21    0.00   0.0  0
 316  CONST_13  C34  C33  C32  C31    0.00   0.0  0
 316  CONST_14  C34  C35  C36  C31    0.00   0.0  0
 316  CONST_15  C35  C36  C31  C32    0.00   0.0  0
 316  CONST_16  C35  C34  C33  C32    0.00   0.0  0
 316  CONST_17  C36  C31  C32  C33    0.00   0.0  0
 316  CONST_18  C36  C35  C34  C33    0.00   0.0  0
 316  CONST_19  C28  N4   C26  C25    0.00   0.0  0
 316  CONST_20  C14  C6   C1   C2   180.00   0.0  0
 316  CONST_21  C15  C4   C3   C2   180.00   0.0  0
 316  CONST_22  C7   C2   C3   C4   180.00   0.0  0
 316  CONST_23  C14  C6   C5   C4   180.00   0.0  0
 316  CONST_24  C7   C2   C1   C6   180.00   0.0  0
 316  CONST_25  C15  C4   C5   C6   180.00   0.0  0
 316  CONST_26  C21  C20  C19  C18  180.00   0.0  0
 316  CONST_27  C23  C24  C19  C18  180.00   0.0  0
 316  CONST_28  F1   C21  C20  C19  180.00   0.0  0
 316  CONST_29  F2   C23  C24  C19  180.00   0.0  0
 316  CONST_30  F2   C23  C22  C21  180.00   0.0  0
 316  CONST_31  F1   C21  C22  C23  180.00   0.0  0
 316  CONST_32  C33  C32  C31  C27  180.00   0.0  0
 316  CONST_33  C35  C36  C31  C27  180.00   0.0  0
 316  CONST_34  C27  N4   C26  C25  180.00   0.0  0
 316  CONST_35  O4   C26  N4   C28  180.00   0.0  0
 316  CONST_36  H3   C3   C2   C1   180.00   0.0  0
 316  CONST_37  H5   C5   C6   C1   180.00   0.0  0
 316  CONST_38  H1   C1   C2   C3   180.00   0.0  0
 316  CONST_39  H24  C24  C19  C20  180.00   0.0  0
 316  CONST_40  H22  C22  C21  C20  180.00   0.0  0
 316  CONST_41  H20  C20  C21  C22  180.00   0.0  0
 316  CONST_42  H33  C33  C32  C31  180.00   0.0  0
 316  CONST_43  H35  C35  C36  C31  180.00   0.0  0
 316  CONST_44  H36  C36  C31  C32  180.00   0.0  0
 316  CONST_45  H34  C34  C33  C32  180.00   0.0  0
 316  CONST_46  H32  C32  C33  C34  180.00   0.0  0
 316  CONST_47  C27  N4   C26  O4     0.00   0.0  0
 316  CONST_48  C8   N1   C7   C2   180.00   0.0  0
 316  CONST_49  C9   N1   C7   C2     0.00   0.0  0
 316  CONST_50  C16  N2   C15  C4   180.00   0.0  0
 316  CONST_51  HN2  N2   C15  C4     0.00   0.0  0
 316  CONST_52  C8   N1   C7   O1     0.00   0.0  0
 316  CONST_53  C9   N1   C7   O1   180.00   0.0  0
 316  CONST_54  C16  N2   C15  O2     0.00   0.0  0
 316  Var_01    C28  C29  N3   C25   62.01  30.0  1
 316  Var_02    C29  C28  N4   C26   21.17  30.0  1
 316  Var_03    N3   C29  C28  N4   -46.69  30.0  1
 316  Var_04    C31  C27  N4   C26  100.41  30.0  3
 316  Var_05    C32  C31  C27  N4   107.32  30.0  2
 316  Var_06    N1   C7   C2   C1   -71.70  30.0  2
 316  Var_07    O2   C15  C4   C3    26.04  30.0  2
 316  Var_08    C20  C19  C18  C16   98.25  30.0  2
 316  Var_09    H14  C14  C6   C1    84.56  30.0  2
 316  Var_10    C12  C8   N1   C7    83.78  30.0  3
 316  Var_11    C10  C9   N1   C7   107.29  30.0  3
 316  Var_12    C13  C12  C8   N1   176.64  30.0  3
 316  Var_13    C11  C10  C9   N1   175.48  30.0  3
 316  Var_14    H13  C13  C12  C8   179.47  30.0  3
 316  Var_15    H11  C11  C10  C9   179.21  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
 316  chir_01  C16  N2  C17  C18  positiv
 316  chir_02  C17  O3  C16  C25  negativ
 316  chir_03  C25  N3  C17  C26  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
 316  plan-1  C1   0.020
 316  plan-1  C2   0.020
 316  plan-1  C3   0.020
 316  plan-1  C4   0.020
 316  plan-1  C5   0.020
 316  plan-1  C6   0.020
 316  plan-1  C7   0.020
 316  plan-1  C14  0.020
 316  plan-1  C15  0.020
 316  plan-1  H1   0.020
 316  plan-1  H3   0.020
 316  plan-1  H5   0.020
 316  plan-2  C18  0.020
 316  plan-2  C19  0.020
 316  plan-2  C20  0.020
 316  plan-2  C21  0.020
 316  plan-2  C22  0.020
 316  plan-2  C23  0.020
 316  plan-2  C24  0.020
 316  plan-2  F1   0.020
 316  plan-2  F2   0.020
 316  plan-2  H20  0.020
 316  plan-2  H22  0.020
 316  plan-2  H24  0.020
 316  plan-3  C27  0.020
 316  plan-3  C31  0.020
 316  plan-3  C32  0.020
 316  plan-3  C33  0.020
 316  plan-3  C34  0.020
 316  plan-3  C35  0.020
 316  plan-3  C36  0.020
 316  plan-3  H32  0.020
 316  plan-3  H33  0.020
 316  plan-3  H34  0.020
 316  plan-3  H35  0.020
 316  plan-3  H36  0.020
 316  plan-4  C4   0.020
 316  plan-4  C15  0.020
 316  plan-4  O2   0.020
 316  plan-4  N2   0.020
 316  plan-4  C16  0.020
 316  plan-4  HN2  0.020
 316  plan-5  C2   0.020
 316  plan-5  C7   0.020
 316  plan-5  N1   0.020
 316  plan-5  O1   0.020
 316  plan-5  C8   0.020
 316  plan-5  C9   0.020
 316  plan-6  C25  0.020
 316  plan-6  C26  0.020
 316  plan-6  N4   0.020
 316  plan-6  C28  0.020
 316  plan-6  O4   0.020
 316  plan-6  C27  0.020

