# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 20:53:57 2021
#   Inital geometry file: a 206 line input string
#   Ligand name: Nalpha-acetyl-N-[(5S)-3-carbamoyl-2-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3,4-diphosphono-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H](Cc1ccc(c(c1)[P](O)(O)=O)[P](O)(O)=O)C(=O)N[C@H]2CCCCc3cc(OCC4CCCCC4)c(cc23)C(N)=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
 CC1  CC1  Nalpha-acetyl-N-[(5S)-3-carbamoyl-2-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3,4-diphosphono-L-phenylalaninamide  ligand  86  45  .  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
;

data_comp_CC1
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
 CC1  C1    C  CH1   0  -0.110   5.6914  57.9910  53.3207
 CC1  N1    N  NH1   0  -0.650   7.0322  58.4521  53.0388
 CC1  C2    C  C     0   0.554   7.3531  59.7508  52.9401
 CC1  CO    C  CH1   0  -0.181   8.8543  60.0387  52.8598
 CC1  N2    N  NH1   0  -0.630   9.1143  61.1182  51.9469
 CC1  C12   C  C     0   0.532   8.8204  61.0125  50.6376
 CC1  C13   C  CH3   0  -0.779   9.0736  62.2419  49.8066
 CC1  O4    O  O     0  -0.496   8.3759  59.9770  50.1630
 CC1  C4    C  CH2   0  -0.584   9.3535  60.4106  54.2644
 CC1  C5    C  CR6   0   0.177  10.8242  60.7173  54.2702
 CC1  C6    C  CR16  0  -0.344  11.2727  62.0302  54.3702
 CC1  C8    C  CR6   0  -0.250  12.6262  62.3573  54.3364
 CC1  P2    P  P     0   1.401  13.0487  64.1188  54.4497
 CC1  OR1   O  OH1   0  -0.735  13.1792  64.3045  56.0307
 CC1  OR2   O  O     0  -0.691  14.1656  64.5749  53.5945
 CC1  OR3   O  OH1   0  -0.740  11.6649  64.8936  54.1687
 CC1  C10   C  CR6   0  -0.307  13.5696  61.3234  54.2143
 CC1  P1    P  P     0   1.394  15.3691  61.4989  54.1731
 CC1  OR4   O  OH1   0  -0.731  15.7681  62.2329  52.8040
 CC1  OR5   O  OH1   0  -0.736  15.5997  62.6067  55.2962
 CC1  OR6   O  O     0  -0.699  16.0655  60.2034  54.3689
 CC1  C9    C  CR16  0  -0.250  13.1172  60.0084  54.1249
 CC1  C7    C  CR16  0  -0.281  11.7657  59.7067  54.1446
 CC1  O3    O  O     0  -0.479   6.5390  60.6572  52.9714
 CC1  C11   C  CH2   0  -0.431   5.4972  56.5853  52.7249
 CC1  C30   C  CH2   0  -0.468   4.3835  55.7641  53.3693
 CC1  C28   C  CH2   0  -0.412   3.0031  56.4141  53.4308
 CC1  C31   C  CH2   0  -0.549   2.9480  57.7848  54.1382
 CC1  C19   C  CR6   0   0.134   4.0111  57.9498  55.1854
 CC1  C18   C  CR16  0  -0.436   3.6874  57.9918  56.5316
 CC1  C17   C  CR6   0   0.427   4.6656  58.1282  57.5174
 CC1  O5    O  O2    0  -0.519   4.3820  58.2081  58.8310
 CC1  C20   C  CH2   0  -0.173   3.0887  57.9729  59.3841
 CC1  C21   C  CH1   0  -0.266   2.9430  56.5622  59.9314
 CC1  C22   C  CH2   0  -0.427   1.6233  56.4600  60.6997
 CC1  C23   C  CH2   0  -0.431   1.4302  55.0732  61.3049
 CC1  C24   C  CH2   0  -0.430   1.5165  53.9877  60.2378
 CC1  C25   C  CH2   0  -0.428   2.8281  54.0861  59.4664
 CC1  C26   C  CH2   0  -0.426   3.0176  55.4745  58.8603
 CC1  C16   C  CR6   0  -0.180   6.0154  58.2213  57.1369
 CC1  C15   C  CR16  0  -0.345   6.3133  58.1763  55.7743
 CC1  C14   C  CR6   0   0.098   5.3527  58.0454  54.7955
 CC1  C27   C  C     0   0.507   7.1981  58.3797  58.0482
 CC1  N3    N  NH2   0  -0.828   7.0133  58.2373  59.3666
 CC1  O6    O  O     0  -0.490   8.3077  58.6164  57.5781
 CC1  HC11  H  HCH1  0   0.261   5.0149  58.6734  52.8012
 CC1  HN11  H  HNH1  0   0.402   7.7712  57.7672  53.0047
 CC1  HCO1  H  HCH1  0   0.286   9.3884  59.1439  52.5230
 CC1  HN21  H  HNH1  0   0.401   9.3906  62.0138  52.3143
 CC1  H131  H  HCH3  0   0.268   9.6639  61.9739  48.9314
 CC1  H132  H  HCH3  0   0.271   8.1220  62.6373  49.4502
 CC1  H133  H  HCH3  0   0.249   9.5916  63.0325  50.3458
 CC1  HC41  H  HCH2  0   0.283   8.7873  61.2695  54.6324
 CC1  HC42  H  HCH2  0   0.296   9.1480  59.5810  54.9444
 CC1  HC61  H  HCR6  0   0.278  10.5350  62.8144  54.4806
 CC1  HR11  H  HOH1  0   0.495  13.5544  65.1543  56.3012
 CC1  HR31  H  HOH1  0   0.496  11.5304  65.1190  53.2386
 CC1  HR41  H  HOH1  0   0.493  16.1804  61.6279  52.1731
 CC1  HR51  H  HOH1  0   0.497  16.4562  63.0553  55.2746
 CC1  HC91  H  HCR6  0   0.279  13.8311  59.2006  54.0438
 CC1  HC71  H  HCR6  0   0.269  11.4500  58.6730  54.0685
 CC1  H111  H  HCH2  0   0.240   5.3228  56.6865  51.6510
 CC1  H112  H  HCH2  0   0.234   6.4262  56.0171  52.8361
 CC1  H301  H  HCH2  0   0.244   4.2955  54.8247  52.8189
 CC1  H302  H  HCH2  0   0.228   4.6916  55.4845  54.3799
 CC1  H281  H  HCH2  0   0.229   2.5988  56.5258  52.4219
 CC1  H282  H  HCH2  0   0.235   2.3388  55.7225  53.9534
 CC1  H311  H  HCH2  0   0.251   3.0600  58.5804  53.3967
 CC1  H312  H  HCH2  0   0.262   1.9607  57.9254  54.5794
 CC1  H181  H  HCR6  0   0.266   2.6429  57.9190  56.8005
 CC1  H201  H  HCH2  0   0.255   2.9953  58.6929  60.1991
 CC1  H202  H  HCH2  0   0.234   2.2946  58.1981  58.6695
 CC1  H211  H  HCH1  0   0.225   3.7600  56.3966  60.6461
 CC1  H221  H  HCH2  0   0.231   1.5853  57.2199  61.4856
 CC1  H222  H  HCH2  0   0.213   0.7919  56.6730  60.0172
 CC1  H231  H  HCH2  0   0.211   2.2027  54.9002  62.0620
 CC1  H232  H  HCH2  0   0.229   0.4699  55.0247  61.8237
 CC1  H241  H  HCH2  0   0.227   1.4165  52.9989  60.6920
 CC1  H242  H  HCH2  0   0.209   0.6781  54.0988  59.5417
 CC1  H251  H  HCH2  0   0.210   3.6621  53.8719  60.1439
 CC1  H252  H  HCH2  0   0.229   2.8656  53.3302  58.6786
 CC1  H261  H  HCH2  0   0.209   2.2350  55.6491  58.1125
 CC1  H262  H  HCH2  0   0.234   3.9719  55.5144  58.3294
 CC1  H151  H  HCR6  0   0.246   7.3537  58.2491  55.4920
 CC1  HN31  H  HNH2  0   0.414   6.1098  58.0504  59.7639
 CC1  HN32  H  HNH2  0   0.396   7.8013  58.3404  59.9840

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
 CC1  C1   N1    single    1.446  0.020  1.446
 CC1  C1   C11   single    1.539  0.020  1.539
 CC1  C1   C14   single    1.514  0.020  1.514
 CC1  C1   HC11  single    0.970  0.020  1.090
 CC1  N1   C2    single    1.341  0.020  1.341
 CC1  N1   HN11  single    0.860  0.020  1.020
 CC1  C2   CO    single    1.531  0.020  1.531
 CC1  C2   O3    double    1.219  0.020  1.219
 CC1  CO   N2    single    1.437  0.020  1.437
 CC1  CO   C4    single    1.536  0.020  1.536
 CC1  CO   HCO1  single    0.970  0.020  1.090
 CC1  N2   C12   single    1.346  0.020  1.346
 CC1  N2   HN21  single    0.860  0.020  1.020
 CC1  C12  C13   single    1.505  0.020  1.505
 CC1  C12  O4    double    1.223  0.020  1.223
 CC1  C13  H131  single    0.970  0.020  1.090
 CC1  C13  H132  single    0.970  0.020  1.090
 CC1  C13  H133  single    0.970  0.020  1.090
 CC1  C4   C5    single    1.502  0.020  1.502
 CC1  C4   HC41  single    0.970  0.020  1.090
 CC1  C4   HC42  single    0.970  0.020  1.090
 CC1  C5   C6    aromatic  1.391  0.020  1.391
 CC1  C5   C7    aromatic  1.387  0.020  1.387
 CC1  C6   C8    aromatic  1.393  0.020  1.393
 CC1  C6   HC61  single    0.930  0.020  1.080
 CC1  C8   P2    single    1.815  0.020  1.815
 CC1  C8   C10   aromatic  1.405  0.020  1.405
 CC1  P2   OR1   single    1.597  0.020  1.597
 CC1  P2   OR2   double    1.479  0.020  1.479
 CC1  P2   OR3   single    1.611  0.020  1.611
 CC1  OR1  HR11  single    0.850  0.020  0.980
 CC1  OR3  HR31  single    0.850  0.020  0.980
 CC1  C10  P1    single    1.809  0.020  1.809
 CC1  C10  C9    aromatic  1.393  0.020  1.393
 CC1  P1   OR4   single    1.604  0.020  1.604
 CC1  P1   OR5   single    1.594  0.020  1.594
 CC1  P1   OR6   double    1.484  0.020  1.484
 CC1  OR4  HR41  single    0.850  0.020  0.980
 CC1  OR5  HR51  single    0.850  0.020  0.980
 CC1  C9   C7    aromatic  1.385  0.020  1.385
 CC1  C9   HC91  single    0.930  0.020  1.080
 CC1  C7   HC71  single    0.930  0.020  1.080
 CC1  C11  C30   single    1.526  0.020  1.526
 CC1  C11  H111  single    0.970  0.020  1.090
 CC1  C11  H112  single    0.970  0.020  1.090
 CC1  C30  C28   single    1.527  0.020  1.527
 CC1  C30  H301  single    0.970  0.020  1.090
 CC1  C30  H302  single    0.970  0.020  1.090
 CC1  C28  C31   single    1.543  0.020  1.543
 CC1  C28  H281  single    0.970  0.020  1.090
 CC1  C28  H282  single    0.970  0.020  1.090
 CC1  C31  C19   single    1.501  0.020  1.501
 CC1  C31  H311  single    0.970  0.020  1.090
 CC1  C31  H312  single    0.970  0.020  1.090
 CC1  C19  C18   aromatic  1.385  0.020  1.385
 CC1  C19  C14   aromatic  1.400  0.020  1.400
 CC1  C18  C17   aromatic  1.395  0.020  1.395
 CC1  C18  H181  single    0.930  0.020  1.080
 CC1  C17  O5    single    1.346  0.020  1.346
 CC1  C17  C16   aromatic  1.405  0.020  1.405
 CC1  O5   C20   single    1.426  0.020  1.426
 CC1  C20  C21   single    1.520  0.020  1.520
 CC1  C20  H201  single    0.970  0.020  1.090
 CC1  C20  H202  single    0.970  0.020  1.090
 CC1  C21  C22   single    1.530  0.020  1.530
 CC1  C21  C26   single    1.528  0.020  1.528
 CC1  C21  H211  single    0.970  0.020  1.090
 CC1  C22  C23   single    1.525  0.020  1.525
 CC1  C22  H221  single    0.970  0.020  1.090
 CC1  C22  H222  single    0.970  0.020  1.090
 CC1  C23  C24   single    1.525  0.020  1.525
 CC1  C23  H231  single    0.970  0.020  1.090
 CC1  C23  H232  single    0.970  0.020  1.090
 CC1  C24  C25   single    1.525  0.020  1.525
 CC1  C24  H241  single    0.970  0.020  1.090
 CC1  C24  H242  single    0.970  0.020  1.090
 CC1  C25  C26   single    1.527  0.020  1.527
 CC1  C25  H251  single    0.970  0.020  1.090
 CC1  C25  H252  single    0.970  0.020  1.090
 CC1  C26  H261  single    0.970  0.020  1.090
 CC1  C26  H262  single    0.970  0.020  1.090
 CC1  C16  C15   aromatic  1.396  0.020  1.396
 CC1  C16  C27   single    1.501  0.020  1.501
 CC1  C15  C14   aromatic  1.378  0.020  1.378
 CC1  C15  H151  single    0.930  0.020  1.080
 CC1  C27  N3    single    1.339  0.020  1.339
 CC1  C27  O6    double    1.228  0.020  1.228
 CC1  N3   HN31  single    0.860  0.020  1.020
 CC1  N3   HN32  single    0.860  0.020  1.020

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
 CC1  HC11  C1   C14   107.59  3.000
 CC1  HC11  C1   C11   107.96  3.000
 CC1  C14   C1   C11   112.44  3.000
 CC1  HC11  C1   N1    106.40  3.000
 CC1  C14   C1   N1    112.70  3.000
 CC1  C11   C1   N1    109.45  3.000
 CC1  HN11  N1   C2    118.68  3.000
 CC1  HN11  N1   C1    118.02  3.000
 CC1  C2    N1   C1    123.03  3.000
 CC1  O3    C2   CO    121.10  3.000
 CC1  O3    C2   N1    123.94  3.000
 CC1  CO    C2   N1    114.87  3.000
 CC1  HCO1  CO   C4    108.69  3.000
 CC1  HCO1  CO   N2    109.27  3.000
 CC1  C4    CO   N2    109.88  3.000
 CC1  HCO1  CO   C2    109.92  3.000
 CC1  C4    CO   C2    108.44  3.000
 CC1  N2    CO   C2    110.61  3.000
 CC1  HN21  N2   C12   119.00  3.000
 CC1  HN21  N2   CO    119.08  3.000
 CC1  C12   N2   CO    121.28  3.000
 CC1  O4    C12  C13   122.58  3.000
 CC1  O4    C12  N2    121.57  3.000
 CC1  C13   C12  N2    115.85  3.000
 CC1  H133  C13  H132  108.30  3.000
 CC1  H133  C13  H131  108.60  3.000
 CC1  H132  C13  H131  107.43  3.000
 CC1  H133  C13  C12   113.57  3.000
 CC1  H132  C13  C12   109.26  3.000
 CC1  H131  C13  C12   109.50  3.000
 CC1  HC42  C4   HC41  106.85  3.000
 CC1  HC42  C4   C5    109.69  3.000
 CC1  HC41  C4   C5    110.22  3.000
 CC1  HC42  C4   CO    108.91  3.000
 CC1  HC41  C4   CO    109.25  3.000
 CC1  C5    C4   CO    111.78  3.000
 CC1  C7    C5   C6    118.39  3.000
 CC1  C7    C5   C4    121.03  3.000
 CC1  C6    C5   C4    120.57  3.000
 CC1  HC61  C6   C8    119.65  3.000
 CC1  HC61  C6   C5    118.13  3.000
 CC1  C8    C6   C5    122.22  3.000
 CC1  C10   C8   P2    124.29  3.000
 CC1  C10   C8   C6    118.80  3.000
 CC1  P2    C8   C6    116.91  3.000
 CC1  OR3   P2   OR2   113.56  3.000
 CC1  OR3   P2   OR1   100.77  3.000
 CC1  OR2   P2   OR1   118.35  3.000
 CC1  OR3   P2   C8    104.83  3.000
 CC1  OR2   P2   C8    116.04  3.000
 CC1  OR1   P2   C8    101.16  3.000
 CC1  HR11  OR1  P2    114.24  3.000
 CC1  HR31  OR3  P2    113.56  3.000
 CC1  C9    C10  P1    114.40  3.000
 CC1  C9    C10  C8    118.82  3.000
 CC1  P1    C10  C8    126.77  3.000
 CC1  OR6   P1   OR5   116.48  3.000
 CC1  OR6   P1   OR4   113.30  3.000
 CC1  OR5   P1   OR4   104.32  3.000
 CC1  OR6   P1   C10   112.29  3.000
 CC1  OR5   P1   C10   101.26  3.000
 CC1  OR4   P1   C10   108.15  3.000
 CC1  HR41  OR4  P1    112.14  3.000
 CC1  HR51  OR5  P1    115.76  3.000
 CC1  HC91  C9   C7    118.87  3.000
 CC1  HC91  C9   C10   119.70  3.000
 CC1  C7    C9   C10   121.43  3.000
 CC1  HC71  C7   C9    119.42  3.000
 CC1  HC71  C7   C5    120.25  3.000
 CC1  C9    C7   C5    120.33  3.000
 CC1  H112  C11  H111  106.46  3.000
 CC1  H112  C11  C30   107.28  3.000
 CC1  H111  C11  C30   110.38  3.000
 CC1  H112  C11  C1    109.13  3.000
 CC1  H111  C11  C1    108.42  3.000
 CC1  C30   C11  C1    114.84  3.000
 CC1  H302  C30  H301  105.58  3.000
 CC1  H302  C30  C28   109.06  3.000
 CC1  H301  C30  C28   108.28  3.000
 CC1  H302  C30  C11   108.80  3.000
 CC1  H301  C30  C11   107.99  3.000
 CC1  C28   C30  C11   116.59  3.000
 CC1  H282  C28  H281  106.35  3.000
 CC1  H282  C28  C31   108.75  3.000
 CC1  H281  C28  C31   108.61  3.000
 CC1  H282  C28  C30   107.43  3.000
 CC1  H281  C28  C30   109.93  3.000
 CC1  C31   C28  C30   115.39  3.000
 CC1  H312  C31  H311  105.86  3.000
 CC1  H312  C31  C19   110.16  3.000
 CC1  H311  C31  C19   108.69  3.000
 CC1  H312  C31  C28   109.41  3.000
 CC1  H311  C31  C28   109.38  3.000
 CC1  C19   C31  C28   113.08  3.000
 CC1  C14   C19  C18   119.50  3.000
 CC1  C14   C19  C31   119.45  3.000
 CC1  C18   C19  C31   121.04  3.000
 CC1  H181  C18  C17   120.54  3.000
 CC1  H181  C18  C19   117.74  3.000
 CC1  C17   C18  C19   121.71  3.000
 CC1  C16   C17  O5    117.55  3.000
 CC1  C16   C17  C18   119.24  3.000
 CC1  O5    C17  C18   123.19  3.000
 CC1  C20   O5   C17   124.03  3.000
 CC1  H202  C20  H201  106.88  3.000
 CC1  H202  C20  C21   110.94  3.000
 CC1  H201  C20  C21   109.58  3.000
 CC1  H202  C20  O5    111.83  3.000
 CC1  H201  C20  O5    104.97  3.000
 CC1  C21   C20  O5    112.31  3.000
 CC1  H211  C21  C26   108.21  3.000
 CC1  H211  C21  C22   107.74  3.000
 CC1  C26   C21  C22   110.27  3.000
 CC1  H211  C21  C20   107.64  3.000
 CC1  C26   C21  C20   113.80  3.000
 CC1  C22   C21  C20   108.99  3.000
 CC1  H222  C22  H221  106.61  3.000
 CC1  H222  C22  C23   109.12  3.000
 CC1  H221  C22  C23   110.01  3.000
 CC1  H222  C22  C21   109.17  3.000
 CC1  H221  C22  C21   110.14  3.000
 CC1  C23   C22  C21   111.65  3.000
 CC1  H232  C23  H231  106.54  3.000
 CC1  H232  C23  C24   110.52  3.000
 CC1  H231  C23  C24   109.35  3.000
 CC1  H232  C23  C22   109.87  3.000
 CC1  H231  C23  C22   109.18  3.000
 CC1  C24   C23  C22   111.25  3.000
 CC1  H242  C24  H241  106.61  3.000
 CC1  H242  C24  C25   109.29  3.000
 CC1  H241  C24  C25   110.33  3.000
 CC1  H242  C24  C23   109.22  3.000
 CC1  H241  C24  C23   110.38  3.000
 CC1  C25   C24  C23   110.90  3.000
 CC1  H252  C25  H251  106.53  3.000
 CC1  H252  C25  C26   109.80  3.000
 CC1  H251  C25  C26   109.20  3.000
 CC1  H252  C25  C24   110.46  3.000
 CC1  H251  C25  C24   109.23  3.000
 CC1  C26   C25  C24   111.49  3.000
 CC1  H262  C26  H261  106.63  3.000
 CC1  H262  C26  C25   109.54  3.000
 CC1  H261  C26  C25   109.09  3.000
 CC1  H262  C26  C21   110.92  3.000
 CC1  H261  C26  C21   109.25  3.000
 CC1  C25   C26  C21   111.28  3.000
 CC1  C27   C16  C15   115.33  3.000
 CC1  C27   C16  C17   126.81  3.000
 CC1  C15   C16  C17   117.85  3.000
 CC1  H151  C15  C14   119.49  3.000
 CC1  H151  C15  C16   117.29  3.000
 CC1  C14   C15  C16   123.22  3.000
 CC1  C15   C14  C19   118.47  3.000
 CC1  C15   C14  C1    122.64  3.000
 CC1  C19   C14  C1    118.88  3.000
 CC1  O6    C27  N3    121.47  3.000
 CC1  O6    C27  C16   119.98  3.000
 CC1  N3    C27  C16   118.54  3.000
 CC1  HN32  N3   HN31  118.73  3.000
 CC1  HN32  N3   C27   119.03  3.000
 CC1  HN31  N3   C27   122.23  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
 CC1  CONST_01  C10   C8   C6   C5      0.00   0.0  0
 CC1  CONST_02  C10   C9   C7   C5      0.00   0.0  0
 CC1  CONST_03  C9    C7   C5   C6      0.00   0.0  0
 CC1  CONST_04  C9    C10  C8   C6      0.00   0.0  0
 CC1  CONST_05  C7    C5   C6   C8      0.00   0.0  0
 CC1  CONST_06  C7    C9   C10  C8      0.00   0.0  0
 CC1  CONST_07  C16   C17  C18  C19     0.00   0.0  0
 CC1  CONST_08  C15   C16  C17  C18     0.00   0.0  0
 CC1  CONST_09  C14   C15  C16  C17     0.00   0.0  0
 CC1  CONST_10  C8    C6   C5   C4    180.00   0.0  0
 CC1  CONST_11  C9    C7   C5   C4    180.00   0.0  0
 CC1  CONST_12  P2    C8   C6   C5    180.00   0.0  0
 CC1  CONST_13  P1    C10  C8   C6    180.00   0.0  0
 CC1  CONST_14  C9    C10  C8   P2    180.00   0.0  0
 CC1  CONST_15  C7    C9   C10  P1    180.00   0.0  0
 CC1  CONST_16  O5    C17  C18  C19   180.00   0.0  0
 CC1  CONST_17  C27   C16  C17  C18   180.00   0.0  0
 CC1  CONST_18  C15   C16  C17  O5    180.00   0.0  0
 CC1  CONST_19  C27   C16  C15  C14   180.00   0.0  0
 CC1  CONST_20  HC91  C9   C7   C5    180.00   0.0  0
 CC1  CONST_21  HC71  C7   C5   C6    180.00   0.0  0
 CC1  CONST_22  HC61  C6   C8   C10   180.00   0.0  0
 CC1  CONST_23  H151  C15  C16  C17   180.00   0.0  0
 CC1  CONST_24  H181  C18  C17  C16   180.00   0.0  0
 CC1  CONST_25  CO    C2   N1   C1    180.00   0.0  0
 CC1  CONST_26  O3    C2   N1   C1      0.00   0.0  0
 CC1  CONST_27  HN31  N3   C27  C16     0.00   0.0  0
 CC1  CONST_28  HN32  N3   C27  C16   180.00   0.0  0
 CC1  CONST_29  C13   C12  N2   CO    180.00   0.0  0
 CC1  CONST_30  O4    C12  N2   CO      0.00   0.0  0
 CC1  CONST_31  HN11  N1   C2   CO      0.00   0.0  0
 CC1  CONST_32  HN21  N2   C12  C13     0.00   0.0  0
 CC1  Var_01    C24   C23  C22  C21   -55.84  30.0  1
 CC1  Var_02    C24   C25  C26  C21    56.11  30.0  1
 CC1  Var_03    C25   C24  C23  C22    55.14  30.0  1
 CC1  Var_04    C26   C25  C24  C23   -55.43  30.0  1
 CC1  Var_05    C6    C5   C4   CO    105.25  30.0  2
 CC1  Var_06    OR1   P2   C8   C6     89.68  30.0  2
 CC1  Var_07    OR4   P1   C10  C8    -68.25  30.0  2
 CC1  Var_08    C21   C20  O5   C17    97.79  30.0  3
 CC1  Var_09    N3    C27  C16  C17    10.12  30.0  2
 CC1  Var_10    C16   C17  O5   C20  -172.22  30.0  2
 CC1  Var_11    H131  C13  C12  N2    129.28  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
 CC1  chir_01  C1   N1   C11  C14  negativ
 CC1  chir_02  CO   N2   C2   C4   positiv
 CC1  chir_03  C21  C20  C22  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
 CC1  plan-1  C4    0.020
 CC1  plan-1  C5    0.020
 CC1  plan-1  C6    0.020
 CC1  plan-1  C8    0.020
 CC1  plan-1  P2    0.020
 CC1  plan-1  C10   0.020
 CC1  plan-1  P1    0.020
 CC1  plan-1  C9    0.020
 CC1  plan-1  C7    0.020
 CC1  plan-1  HC61  0.020
 CC1  plan-1  HC91  0.020
 CC1  plan-1  HC71  0.020
 CC1  plan-2  C1    0.020
 CC1  plan-2  C31   0.020
 CC1  plan-2  C19   0.020
 CC1  plan-2  C18   0.020
 CC1  plan-2  C17   0.020
 CC1  plan-2  O5    0.020
 CC1  plan-2  C16   0.020
 CC1  plan-2  C15   0.020
 CC1  plan-2  C14   0.020
 CC1  plan-2  C27   0.020
 CC1  plan-2  H181  0.020
 CC1  plan-2  H151  0.020
 CC1  plan-3  C1    0.020
 CC1  plan-3  N1    0.020
 CC1  plan-3  C2    0.020
 CC1  plan-3  CO    0.020
 CC1  plan-3  O3    0.020
 CC1  plan-3  HN11  0.020
 CC1  plan-4  CO    0.020
 CC1  plan-4  N2    0.020
 CC1  plan-4  C12   0.020
 CC1  plan-4  C13   0.020
 CC1  plan-4  O4    0.020
 CC1  plan-4  HN21  0.020
 CC1  plan-5  C16   0.020
 CC1  plan-5  C27   0.020
 CC1  plan-5  N3    0.020
 CC1  plan-5  O6    0.020
 CC1  plan-5  HN31  0.020
 CC1  plan-5  HN32  0.020

