# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  2 14:40:10 2020
#   Inital geometry file: a 196 line input string
#   Ligand name: {4-[(2S)-2-(acetylamino)-3-({(1S)-1-[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]ethyl}amino)-3-oxopropyl]-2-phosphonophenoxy}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(=O)[C@H](Cc1ccc(OCC(O)=O)c(c1)[P](O)(O)=O)NC(C)=O)c2ccc(OCC3CCCCC3)c(c2)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
 CC0  CC0  '{4-[(2S)-2-(acetylamino)-3-({(1S)-1-[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]ethyl}amino)-3-oxopropyl]-2-phosphonophenoxy}acetic acid'  ligand  78  43  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CC0
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
 CC0  P1    P  P      0   1.143  68.2832  24.9431  35.5593
 CC0  OR1   O  OP    -1  -0.892  67.4462  25.4803  36.7290
 CC0  OR2   O  O      0  -0.896  69.4278  25.8733  35.1563
 CC0  O10   O  OP    -1  -0.898  68.6822  23.4759  35.7248
 CC0  C1    C  CH1    0  -0.147  59.6972  28.1256  32.4818
 CC0  N1    N  NH1    0  -0.641  61.1243  27.9277  32.3150
 CC0  C0    C  CH1    0  -0.168  63.4054  27.5798  33.0303
 CC0  C3    C  C      0   0.561  61.9936  28.0806  33.3259
 CC0  O2    O  O      0  -0.481  61.6749  28.5075  34.4222
 CC0  N2    N  NH1    0  -0.630  64.3828  28.3841  33.7082
 CC0  C5    C  CR6    0   0.146  64.8616  25.5222  33.2679
 CC0  C6    C  CR16   0  -0.388  65.8089  25.4622  34.2913
 CC0  C7    C  CR16   0  -0.324  65.2332  25.0504  32.0179
 CC0  C8    C  CR6    0  -0.326  67.0985  24.9741  34.1163
 CC0  C9    C  CR16   0  -0.371  66.5097  24.5493  31.7959
 CC0  C10   C  CR6    0   0.355  67.4445  24.5209  32.8325
 CC0  O3    O  O2     0  -0.452  68.6908  24.0343  32.6851
 CC0  C11   C  CH3    0  -0.675  59.0306  28.1372  31.1118
 CC0  C12   C  C      0   0.524  64.5383  29.6891  33.4311
 CC0  C13   C  CH3    0  -0.779  65.6436  30.3881  34.1787
 CC0  O4    O  O      0  -0.504  63.8412  30.2589  32.6016
 CC0  O5    O  O2     0  -0.501  57.4438  24.1108  35.7826
 CC0  C14   C  CR6    0   0.167  59.0964  27.0698  33.3841
 CC0  C15   C  CR16   0  -0.327  59.3923  25.7287  33.1984
 CC0  C16   C  CR6    0  -0.152  58.8607  24.7200  33.9966
 CC0  C17   C  CR6    0   0.402  57.9671  25.0871  35.0224
 CC0  C18   C  CR16   0  -0.368  57.6554  26.4316  35.2127
 CC0  C19   C  CR16   0  -0.301  58.2207  27.4053  34.4043
 CC0  C20   C  CH2    0  -0.159  56.5671  24.4204  36.8589
 CC0  C21   C  CH1    0  -0.283  56.1236  23.1204  37.5014
 CC0  C22   C  CH2    0  -0.422  55.3012  23.4251  38.7553
 CC0  C23   C  CH2    0  -0.433  54.8204  22.1462  39.4338
 CC0  C24   C  CH2    0  -0.430  54.0283  21.2677  38.4716
 CC0  C25   C  CH2    0  -0.433  54.8417  20.9606  37.2188
 CC0  C26   C  CH2    0  -0.417  55.3244  22.2390  36.5408
 CC0  C27   C  C      0   0.509  59.3150  23.3245  33.6691
 CC0  N3    N  NH2    0  -0.829  59.0303  22.3410  34.5319
 CC0  O6    O  O      0  -0.489  59.9514  23.1145  32.6417
 CC0  C28   C  CH2    0  -0.349  69.0788  23.4998  31.4421
 CC0  C29   C  C      0   0.374  69.3340  24.5335  30.3266
 CC0  O7    O  O      0  -0.625  69.5156  24.0290  29.1995
 CC0  O8    O  OC    -1  -0.589  69.3696  25.7326  30.6398
 CC0  HC11  H  HCH1   0   0.261  59.5368  29.1030  32.9446
 CC0  HN11  H  HNH1   0   0.401  61.4583  27.5839  31.4285
 CC0  HC01  H  HCH1   0   0.272  63.5880  27.6099  31.9500
 CC0  HN21  H  HNH1   0   0.403  64.9809  27.9471  34.3908
 CC0  HC41  H  HCH2   0   0.262  62.7378  25.5469  32.9681
 CC0  HC42  H  HCH2   0   0.264  63.2446  26.0719  34.5622
 CC0  HC61  H  HCR6   0   0.229  65.5345  25.7970  35.2870
 CC0  HC71  H  HCR6   0   0.235  64.5248  25.0674  31.1966
 CC0  HC91  H  HCR6   0   0.254  66.7492  24.1877  30.8049
 CC0  H111  H  HCH3   0   0.234  59.1552  27.1822  30.5979
 CC0  H112  H  HCH3   0   0.246  59.4506  28.9232  30.4829
 CC0  H113  H  HCH3   0   0.249  57.9631  28.3233  31.2171
 CC0  H131  H  HCH3   0   0.263  65.3135  31.3784  34.4868
 CC0  H132  H  HCH3   0   0.271  66.4992  30.5175  33.5141
 CC0  H133  H  HCH3   0   0.252  65.9804  29.8410  35.0573
 CC0  H151  H  HCR6   0   0.250  60.0772  25.4413  32.4107
 CC0  H181  H  HCR6   0   0.287  56.9796  26.7362  35.9997
 CC0  H191  H  HCR6   0   0.259  57.9716  28.4443  34.5859
 CC0  H201  H  HCH2   0   0.224  55.6959  24.9733  36.4882
 CC0  H202  H  HCH2   0   0.239  57.0841  25.0531  37.5891
 CC0  H211  H  HCH1   0   0.228  57.0217  22.5731  37.8174
 CC0  H221  H  HCH2   0   0.213  54.4361  24.0395  38.4792
 CC0  H222  H  HCH2   0   0.232  55.8947  24.0202  39.4551
 CC0  H231  H  HCH2   0   0.229  54.2177  22.3939  40.3106
 CC0  H232  H  HCH2   0   0.212  55.6883  21.5876  39.8005
 CC0  H241  H  HCH2   0   0.209  53.1053  21.7837  38.1857
 CC0  H242  H  HCH2   0   0.227  53.7262  20.3409  38.9654
 CC0  H251  H  HCH2   0   0.228  54.2495  20.3698  36.5160
 CC0  H252  H  HCH2   0   0.210  55.7059  20.3442  37.4902
 CC0  H261  H  HCH2   0   0.231  55.9177  21.9888  35.6581
 CC0  H262  H  HCH2   0   0.209  54.4565  22.8062  36.1828
 CC0  HN31  H  HNH2   0   0.418  58.5176  22.5019  35.3804
 CC0  HN32  H  HNH2   0   0.398  59.3599  21.4100  34.3367
 CC0  H281  H  HCH2   0   0.211  68.3692  22.7397  31.0921
 CC0  H282  H  HCH2   0   0.251  70.0182  22.9730  31.6354
 CC0  C4    C  CH2    0  -0.563  63.5018  26.1183  33.5005

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
 CC0  P1   OR1   deloc     1.535  0.020  1.535
 CC0  P1   OR2   deloc     1.529  0.020  1.529
 CC0  P1   O10   deloc     1.529  0.020  1.529
 CC0  P1   C8    single    1.867  0.020  1.867
 CC0  C1   N1    single    1.450  0.020  1.450
 CC0  C1   C11   single    1.524  0.020  1.524
 CC0  C1   C14   single    1.513  0.020  1.513
 CC0  C1   HC11  single    0.970  0.020  1.090
 CC0  N1   C3    single    1.342  0.020  1.342
 CC0  N1   HN11  single    0.860  0.020  1.020
 CC0  C0   C3    single    1.527  0.020  1.527
 CC0  C0   N2    single    1.436  0.020  1.436
 CC0  C0   C4    single    1.538  0.020  1.538
 CC0  C0   HC01  single    0.970  0.020  1.090
 CC0  C3   O2    double    1.219  0.020  1.219
 CC0  N2   C12   single    1.343  0.020  1.343
 CC0  N2   HN21  single    0.860  0.020  1.020
 CC0  C4   C5    single    1.503  0.020  1.503
 CC0  C4   HC41  single    0.970  0.020  1.090
 CC0  C4   HC42  single    0.970  0.020  1.090
 CC0  C5   C6    aromatic  1.396  0.020  1.396
 CC0  C5   C7    aromatic  1.387  0.020  1.387
 CC0  C6   C8    aromatic  1.390  0.020  1.390
 CC0  C6   HC61  single    0.930  0.020  1.080
 CC0  C7   C9    aromatic  1.389  0.020  1.389
 CC0  C7   HC71  single    0.930  0.020  1.080
 CC0  C8   C10   aromatic  1.405  0.020  1.405
 CC0  C9   C10   aromatic  1.396  0.020  1.396
 CC0  C9   HC91  single    0.930  0.020  1.080
 CC0  C10  O3    single    1.346  0.020  1.346
 CC0  O3   C28   single    1.408  0.020  1.408
 CC0  C11  H111  single    0.970  0.020  1.090
 CC0  C11  H112  single    0.970  0.020  1.090
 CC0  C11  H113  single    0.970  0.020  1.090
 CC0  C12  C13   single    1.506  0.020  1.506
 CC0  C12  O4    double    1.224  0.020  1.224
 CC0  C13  H131  single    0.970  0.020  1.090
 CC0  C13  H132  single    0.970  0.020  1.090
 CC0  C13  H133  single    0.970  0.020  1.090
 CC0  O5   C17   single    1.343  0.020  1.343
 CC0  O5   C20   single    1.422  0.020  1.422
 CC0  C14  C15   aromatic  1.386  0.020  1.386
 CC0  C14  C19   aromatic  1.386  0.020  1.386
 CC0  C15  C16   aromatic  1.392  0.020  1.392
 CC0  C15  H151  single    0.930  0.020  1.080
 CC0  C16  C17   aromatic  1.409  0.020  1.409
 CC0  C16  C27   single    1.504  0.020  1.504
 CC0  C17  C18   aromatic  1.393  0.020  1.393
 CC0  C18  C19   aromatic  1.386  0.020  1.386
 CC0  C18  H181  single    0.930  0.020  1.080
 CC0  C19  H191  single    0.930  0.020  1.080
 CC0  C20  C21   single    1.516  0.020  1.516
 CC0  C20  H201  single    0.970  0.020  1.090
 CC0  C20  H202  single    0.970  0.020  1.090
 CC0  C21  C22   single    1.530  0.020  1.530
 CC0  C21  C26   single    1.529  0.020  1.529
 CC0  C21  H211  single    0.970  0.020  1.090
 CC0  C22  C23   single    1.526  0.020  1.526
 CC0  C22  H221  single    0.970  0.020  1.090
 CC0  C22  H222  single    0.970  0.020  1.090
 CC0  C23  C24   single    1.525  0.020  1.525
 CC0  C23  H231  single    0.970  0.020  1.090
 CC0  C23  H232  single    0.970  0.020  1.090
 CC0  C24  C25   single    1.525  0.020  1.525
 CC0  C24  H241  single    0.970  0.020  1.090
 CC0  C24  H242  single    0.970  0.020  1.090
 CC0  C25  C26   single    1.525  0.020  1.525
 CC0  C25  H251  single    0.970  0.020  1.090
 CC0  C25  H252  single    0.970  0.020  1.090
 CC0  C26  H261  single    0.970  0.020  1.090
 CC0  C26  H262  single    0.970  0.020  1.090
 CC0  C27  N3    single    1.339  0.020  1.339
 CC0  C27  O6    double    1.227  0.020  1.227
 CC0  N3   HN31  single    0.860  0.020  1.020
 CC0  N3   HN32  single    0.860  0.020  1.020
 CC0  C28  C29   single    1.542  0.020  1.542
 CC0  C28  H281  single    0.970  0.020  1.090
 CC0  C28  H282  single    0.970  0.020  1.090
 CC0  C29  O7    deloc     1.248  0.020  1.248
 CC0  C29  O8    deloc     1.240  0.020  1.240

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
 CC0  C8    P1   O10   105.37  3.000
 CC0  C8    P1   OR2   105.14  3.000
 CC0  O10   P1   OR2   114.64  3.000
 CC0  C8    P1   OR1   103.71  3.000
 CC0  O10   P1   OR1   113.29  3.000
 CC0  OR2   P1   OR1   113.33  3.000
 CC0  HC11  C1   C14   108.25  3.000
 CC0  HC11  C1   C11   108.04  3.000
 CC0  C14   C1   C11   111.58  3.000
 CC0  HC11  C1   N1    108.37  3.000
 CC0  C14   C1   N1    111.34  3.000
 CC0  C11   C1   N1    109.15  3.000
 CC0  HN11  N1   C3    119.13  3.000
 CC0  HN11  N1   C1    118.28  3.000
 CC0  C3    N1   C1    122.36  3.000
 CC0  HC01  C0   C4    108.48  3.000
 CC0  HC01  C0   N2    109.66  3.000
 CC0  C4    C0   N2    110.19  3.000
 CC0  HC01  C0   C3    109.62  3.000
 CC0  C4    C0   C3    108.09  3.000
 CC0  N2    C0   C3    110.75  3.000
 CC0  O2    C3   C0    122.05  3.000
 CC0  O2    C3   N1    123.23  3.000
 CC0  C0    C3   N1    114.57  3.000
 CC0  HN21  N2   C12   119.51  3.000
 CC0  HN21  N2   C0    118.76  3.000
 CC0  C12   N2   C0    121.71  3.000
 CC0  C7    C5   C6    117.67  3.000
 CC0  C7    C5   C4    121.13  3.000
 CC0  C6    C5   C4    121.18  3.000
 CC0  HC61  C6   C8    117.28  3.000
 CC0  HC61  C6   C5    119.18  3.000
 CC0  C8    C6   C5    123.53  3.000
 CC0  HC71  C7   C9    119.00  3.000
 CC0  HC71  C7   C5    120.14  3.000
 CC0  C9    C7   C5    120.86  3.000
 CC0  C10   C8   C6    117.19  3.000
 CC0  C10   C8   P1    123.00  3.000
 CC0  C6    C8   P1    119.81  3.000
 CC0  HC91  C9   C10   121.68  3.000
 CC0  HC91  C9   C7    118.06  3.000
 CC0  C10   C9   C7    120.26  3.000
 CC0  O3    C10  C9    123.09  3.000
 CC0  O3    C10  C8    116.41  3.000
 CC0  C9    C10  C8    120.47  3.000
 CC0  C28   O3   C10   119.29  3.000
 CC0  H113  C11  H112  108.07  3.000
 CC0  H113  C11  H111  107.88  3.000
 CC0  H112  C11  H111  108.36  3.000
 CC0  H113  C11  C1    110.08  3.000
 CC0  H112  C11  C1    110.83  3.000
 CC0  H111  C11  C1    111.52  3.000
 CC0  O4    C12  C13   122.55  3.000
 CC0  O4    C12  N2    121.75  3.000
 CC0  C13   C12  N2    115.68  3.000
 CC0  H133  C13  H132  107.98  3.000
 CC0  H133  C13  H131  108.82  3.000
 CC0  H132  C13  H131  107.61  3.000
 CC0  H133  C13  C12   113.22  3.000
 CC0  H132  C13  C12   109.16  3.000
 CC0  H131  C13  C12   109.89  3.000
 CC0  C20   O5   C17   120.68  3.000
 CC0  C19   C14  C15   117.90  3.000
 CC0  C19   C14  C1    121.39  3.000
 CC0  C15   C14  C1    120.70  3.000
 CC0  H151  C15  C16   117.81  3.000
 CC0  H151  C15  C14   119.30  3.000
 CC0  C16   C15  C14   122.89  3.000
 CC0  C27   C16  C17   126.29  3.000
 CC0  C27   C16  C15   115.61  3.000
 CC0  C17   C16  C15   118.09  3.000
 CC0  C18   C17  C16   119.52  3.000
 CC0  C18   C17  O5    122.46  3.000
 CC0  C16   C17  O5    118.01  3.000
 CC0  H181  C18  C19   118.78  3.000
 CC0  H181  C18  C17   120.74  3.000
 CC0  C19   C18  C17   120.47  3.000
 CC0  H191  C19  C18   118.82  3.000
 CC0  H191  C19  C14   120.05  3.000
 CC0  C18   C19  C14   121.13  3.000
 CC0  H202  C20  H201  108.00  3.000
 CC0  H202  C20  C21   110.53  3.000
 CC0  H201  C20  C21   110.07  3.000
 CC0  H202  C20  O5    109.82  3.000
 CC0  H201  C20  O5    110.10  3.000
 CC0  C21   C20  O5    108.32  3.000
 CC0  H211  C21  C26   108.72  3.000
 CC0  H211  C21  C22   107.64  3.000
 CC0  C26   C21  C22   110.41  3.000
 CC0  H211  C21  C20   108.05  3.000
 CC0  C26   C21  C20   112.38  3.000
 CC0  C22   C21  C20   109.49  3.000
 CC0  H222  C22  H221  106.52  3.000
 CC0  H222  C22  C23   110.03  3.000
 CC0  H221  C22  C23   109.45  3.000
 CC0  H222  C22  C21   109.94  3.000
 CC0  H221  C22  C21   109.23  3.000
 CC0  C23   C22  C21   111.52  3.000
 CC0  H232  C23  H231  106.50  3.000
 CC0  H232  C23  C24   109.21  3.000
 CC0  H231  C23  C24   110.52  3.000
 CC0  H232  C23  C22   109.07  3.000
 CC0  H231  C23  C22   109.93  3.000
 CC0  C24   C23  C22   111.47  3.000
 CC0  H242  C24  H241  106.52  3.000
 CC0  H242  C24  C25   110.36  3.000
 CC0  H241  C24  C25   109.26  3.000
 CC0  H242  C24  C23   110.31  3.000
 CC0  H241  C24  C23   109.33  3.000
 CC0  C25   C24  C23   110.94  3.000
 CC0  H252  C25  H251  106.42  3.000
 CC0  H252  C25  C26   109.39  3.000
 CC0  H251  C25  C26   109.80  3.000
 CC0  H252  C25  C24   109.31  3.000
 CC0  H251  C25  C24   110.38  3.000
 CC0  C26   C25  C24   111.42  3.000
 CC0  H262  C26  H261  106.53  3.000
 CC0  H262  C26  C25   109.16  3.000
 CC0  H261  C26  C25   109.81  3.000
 CC0  H262  C26  C21   108.69  3.000
 CC0  H261  C26  C21   110.84  3.000
 CC0  C25   C26  C21   111.66  3.000
 CC0  O6    C27  N3    121.62  3.000
 CC0  O6    C27  C16   119.87  3.000
 CC0  N3    C27  C16   118.50  3.000
 CC0  HN32  N3   HN31  118.63  3.000
 CC0  HN32  N3   C27   119.00  3.000
 CC0  HN31  N3   C27   122.36  3.000
 CC0  H282  C28  H281  106.14  3.000
 CC0  H282  C28  C29   107.96  3.000
 CC0  H281  C28  C29   109.91  3.000
 CC0  H282  C28  O3    105.28  3.000
 CC0  H281  C28  O3    111.50  3.000
 CC0  C29   C28  O3    115.46  3.000
 CC0  O8    C29  O7    127.94  3.000
 CC0  O8    C29  C28   118.06  3.000
 CC0  O7    C29  C28   113.98  3.000
 CC0  HC42  C4   HC41  106.65  3.000
 CC0  HC42  C4   C5    110.26  3.000
 CC0  HC41  C4   C5    110.48  3.000
 CC0  HC42  C4   C0    108.81  3.000
 CC0  HC41  C4   C0    107.70  3.000
 CC0  C5    C4   C0    112.72  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
 CC0  CONST_01  C10   C8   C6   C5      0.00   0.0  0
 CC0  CONST_02  C10   C9   C7   C5      0.00   0.0  0
 CC0  CONST_03  C9    C7   C5   C6      0.00   0.0  0
 CC0  CONST_04  C9    C10  C8   C6      0.00   0.0  0
 CC0  CONST_05  C8    C6   C5   C7      0.00   0.0  0
 CC0  CONST_06  C8    C10  C9   C7      0.00   0.0  0
 CC0  CONST_07  C17   C16  C15  C14     0.00   0.0  0
 CC0  CONST_08  C17   C18  C19  C14     0.00   0.0  0
 CC0  CONST_09  C18   C19  C14  C15     0.00   0.0  0
 CC0  CONST_10  C18   C17  C16  C15     0.00   0.0  0
 CC0  CONST_11  C19   C14  C15  C16     0.00   0.0  0
 CC0  CONST_12  C19   C18  C17  C16     0.00   0.0  0
 CC0  CONST_13  C5    C6   C8   P1    180.00   0.0  0
 CC0  CONST_14  C9    C10  C8   P1    180.00   0.0  0
 CC0  CONST_15  C16   C15  C14  C1    180.00   0.0  0
 CC0  CONST_16  C18   C19  C14  C1    180.00   0.0  0
 CC0  CONST_17  C8    C6   C5   C4    180.00   0.0  0
 CC0  CONST_18  C9    C7   C5   C4    180.00   0.0  0
 CC0  CONST_19  O3    C10  C8   C6    180.00   0.0  0
 CC0  CONST_20  O3    C10  C9   C7    180.00   0.0  0
 CC0  CONST_21  C15   C16  C17  O5    180.00   0.0  0
 CC0  CONST_22  C19   C18  C17  O5    180.00   0.0  0
 CC0  CONST_23  C27   C16  C15  C14   180.00   0.0  0
 CC0  CONST_24  C27   C16  C17  C18   180.00   0.0  0
 CC0  CONST_25  HC91  C9   C7   C5    180.00   0.0  0
 CC0  CONST_26  HC71  C7   C5   C6    180.00   0.0  0
 CC0  CONST_27  HC61  C6   C5   C7    180.00   0.0  0
 CC0  CONST_28  H181  C18  C19  C14   180.00   0.0  0
 CC0  CONST_29  H191  C19  C14  C15   180.00   0.0  0
 CC0  CONST_30  H151  C15  C16  C17   180.00   0.0  0
 CC0  CONST_31  HN31  N3   C27  C16     0.00   0.0  0
 CC0  CONST_32  HN32  N3   C27  C16   180.00   0.0  0
 CC0  CONST_33  C0    C3   N1   C1    180.00   0.0  0
 CC0  CONST_34  O2    C3   N1   C1      0.00   0.0  0
 CC0  CONST_35  C13   C12  N2   C0    180.00   0.0  0
 CC0  CONST_36  O4    C12  N2   C0      0.00   0.0  0
 CC0  CONST_37  HN11  N1   C3   C0      0.00   0.0  0
 CC0  CONST_38  HN21  N2   C12  C13     0.00   0.0  0
 CC0  Var_01    C24   C23  C22  C21   -55.77  30.0  1
 CC0  Var_02    C24   C25  C26  C21    55.65  30.0  1
 CC0  Var_03    C25   C24  C23  C22    55.24  30.0  1
 CC0  Var_04    C26   C25  C24  C23   -55.12  30.0  1
 CC0  Var_05    C6    C8   P1   OR1     1.92  30.0  2
 CC0  Var_06    C6    C5   C4   C0     97.83  30.0  2
 CC0  Var_07    N3    C27  C16  C15   168.61  30.0  2
 CC0  Var_08    C21   C20  O5   C17   178.78  30.0  3
 CC0  Var_09    C29   C28  O3   C10    73.76  30.0  3
 CC0  Var_10    O7    C29  C28  O3   -171.70  30.0  3
 CC0  Var_11    H131  C13  C12  N2   -139.36  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
 CC0  chir_01  C1   N1   C11  C14  negativ
 CC0  chir_02  C0   N2   C3   C4   positiv
 CC0  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
 CC0  plan-1  P1    0.020
 CC0  plan-1  C5    0.020
 CC0  plan-1  C6    0.020
 CC0  plan-1  C7    0.020
 CC0  plan-1  C8    0.020
 CC0  plan-1  C9    0.020
 CC0  plan-1  C10   0.020
 CC0  plan-1  O3    0.020
 CC0  plan-1  HC61  0.020
 CC0  plan-1  HC71  0.020
 CC0  plan-1  HC91  0.020
 CC0  plan-1  C4    0.020
 CC0  plan-2  C1    0.020
 CC0  plan-2  O5    0.020
 CC0  plan-2  C14   0.020
 CC0  plan-2  C15   0.020
 CC0  plan-2  C16   0.020
 CC0  plan-2  C17   0.020
 CC0  plan-2  C18   0.020
 CC0  plan-2  C19   0.020
 CC0  plan-2  C27   0.020
 CC0  plan-2  H151  0.020
 CC0  plan-2  H181  0.020
 CC0  plan-2  H191  0.020
 CC0  plan-3  C1    0.020
 CC0  plan-3  N1    0.020
 CC0  plan-3  C0    0.020
 CC0  plan-3  C3    0.020
 CC0  plan-3  O2    0.020
 CC0  plan-3  HN11  0.020
 CC0  plan-4  C0    0.020
 CC0  plan-4  N2    0.020
 CC0  plan-4  C12   0.020
 CC0  plan-4  C13   0.020
 CC0  plan-4  O4    0.020
 CC0  plan-4  HN21  0.020
 CC0  plan-5  C16   0.020
 CC0  plan-5  C27   0.020
 CC0  plan-5  N3    0.020
 CC0  plan-5  O6    0.020
 CC0  plan-5  HN31  0.020
 CC0  plan-5  HN32  0.020
 CC0  plan-6  C28   0.020
 CC0  plan-6  C29   0.020
 CC0  plan-6  O7    0.020
 CC0  plan-6  O8    0.020

