# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 20:34:14 2021
#   Inital geometry file: a 198 line input string
#   Ligand name: N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-(piperidin-1-yl)propan-2-yl]-N~2~-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]-L-alpha-asparagine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(C)c(c(C)c1C)[S](=O)(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](Cc2ccc(cc2)C(N)=N)C(=O)N3CCCCC3
#
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
 CCR  CCR  N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-(piperidin-1-yl)propan-2-yl]-N~2~-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]-L-alpha-asparagine  peptide  81  42  .  2022-03-15  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CCR
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
 CCR  S20   S  S     0   1.369   0.3212  21.2920  14.6047
 CCR  O21   O  OS    0  -0.639  -1.0170  21.8320  14.4028
 CCR  O22   O  OS    0  -0.656   1.1096  21.0739  13.4014
 CCR  C11   C  CR6   0  -0.385   1.2229  22.3125  15.7499
 CCR  C12   C  CR6   0   0.125   0.6055  23.3664  16.4603
 CCR  C13   C  CR6   0  -0.058   1.4034  24.2640  17.1767
 CCR  C14   C  CR6   0   0.417   2.7869  24.0519  17.2379
 CCR  C15   C  CR16  0  -0.448   3.3625  22.9621  16.5993
 CCR  C16   C  CR6   0   0.198   2.6058  22.0808  15.8454
 CCR  C17   C  CH3   0  -0.735  -0.8844  23.5861  16.5364
 CCR  C18   C  CH3   0  -0.745   0.8033  25.4524  17.8800
 CCR  C10   C  CH3   0  -0.745   3.3420  20.9241  15.2257
 CCR  O11   O  O2    0  -0.465   3.4991  24.9299  17.9574
 CCR  C19   C  CH3   0  -0.442   4.9081  24.8046  18.0122
 CCR  N23   N  NC1   0  -0.730   0.2876  19.8293  15.3726
 CCR  C30   C  CH1   0  -0.224  -0.5421  19.6546  16.5470
 CCR  C35   C  C     0   0.602   0.1129  18.5591  17.3968
 CCR  O36   O  O     0  -0.463   0.7479  17.6626  16.8752
 CCR  C31   C  CH2   0  -0.588  -1.9903  19.2773  16.1902
 CCR  C32   C  C     0   0.565  -3.0655  19.5640  17.2048
 CCR  O33   O  O     0  -0.438  -4.1843  19.1273  17.1226
 CCR  O34   O  OH1   0  -0.594  -2.6758  20.3937  18.1661
 CCR  N40   N  NH1   0  -0.643  -0.0849  18.6716  18.7224
 CCR  C41   C  CH1   0  -0.238   0.3693  17.6908  19.6881
 CCR  C42   C  C     0   0.584   0.9795  18.4418  20.8803
 CCR  O43   O  O     0  -0.495   0.3356  18.5551  21.9155
 CCR  C44   C  CH2   0  -0.507  -0.7578  16.7590  20.1470
 CCR  C51   C  CR6   0   0.137  -1.3881  16.0540  18.9813
 CCR  C52   C  CR16  0  -0.317  -2.6254  16.4571  18.4972
 CCR  C56   C  CR16  0  -0.270  -0.7333  15.0103  18.3283
 CCR  C53   C  CR16  0  -0.278  -3.1859  15.8612  17.3756
 CCR  C55   C  CR16  0  -0.258  -1.2913  14.4030  17.2189
 CCR  C54   C  CR6   0   0.030  -2.5197  14.8325  16.7167
 CCR  C57   C  C     0   0.328  -3.0942  14.1756  15.5116
 CCR  N59   N  N     0  -0.651  -2.7806  12.9623  15.2623
 CCR  N58   N  NH2   0  -0.818  -3.9678  14.9438  14.7937
 CCR  N60   N  NT    0  -0.450   2.2090  18.9656  20.7288
 CCR  C61   C  CH2   0  -0.321   2.7855  19.7963  21.7779
 CCR  C62   C  CH2   0  -0.429   2.8749  21.2458  21.3164
 CCR  C63   C  CH2   0  -0.448   3.6746  21.3488  20.0224
 CCR  C64   C  CH2   0  -0.424   3.1289  20.3986  18.9623
 CCR  C65   C  CH2   0  -0.321   2.9986  18.9816  19.5066
 CCR  H151  H  HCR6  0   0.284   4.4238  22.7715  16.6814
 CCR  H171  H  HCH3  0   0.246  -1.4602  22.6688  16.5094
 CCR  H172  H  HCH3  0   0.256  -1.1377  24.0879  17.4660
 CCR  H173  H  HCH3  0   0.260  -1.2422  24.2142  15.7190
 CCR  H181  H  HCH3  0   0.252   0.3030  25.1654  18.8080
 CCR  H182  H  HCH3  0   0.262   1.5584  26.1899  18.1363
 CCR  H183  H  HCH3  0   0.251   0.0631  25.9504  17.2548
 CCR  H101  H  HCH3  0   0.267   3.4829  21.0558  14.1547
 CCR  H102  H  HCH3  0   0.246   4.3275  20.8387  15.6802
 CCR  H103  H  HCH3  0   0.256   2.8226  19.9797  15.3798
 CCR  H191  H  HCH3  0   0.266   5.2649  25.6376  18.6120
 CCR  H192  H  HCH3  0   0.228   5.2164  23.8715  18.4890
 CCR  H193  H  HCH3  0   0.238   5.3604  24.8620  17.0195
 CCR  H231  H  HNC1  0   0.417   0.3066  19.0471  14.7259
 CCR  H301  H  HCH1  0   0.296  -0.5220  20.5917  17.1087
 CCR  H311  H  HCH2  0   0.320  -2.2840  19.8344  15.2966
 CCR  H312  H  HCH2  0   0.297  -2.0553  18.2227  15.9136
 CCR  H341  H  HOH1  0   0.491  -3.4107  20.5839  18.7701
 CCR  H401  H  HNH1  0   0.406  -0.6473  19.4356  19.0658
 CCR  H411  H  HCH1  0   0.300   1.1288  17.0806  19.2001
 CCR  H441  H  HCH2  0   0.259  -1.5112  17.3304  20.6898
 CCR  H442  H  HCH2  0   0.264  -0.3347  16.0340  20.8460
 CCR  H521  H  HCR6  0   0.252  -3.1723  17.2373  19.0119
 CCR  H561  H  HCR6  0   0.246   0.2309  14.6722  18.6899
 CCR  H531  H  HCR6  0   0.257  -4.1577  16.1961  17.0368
 CCR  H551  H  HCR6  0   0.251  -0.7672  13.5971  16.7228
 CCR  H591  H  H     0   0.323  -3.2130  12.6413  14.4001
 CCR  H581  H  HNH2  0   0.391  -4.2632  14.5894  13.8978
 CCR  H582  H  HNH2  0   0.387  -3.8444  15.9429  14.8055
 CCR  H611  H  HCH2  0   0.266   2.1937  19.7040  22.6839
 CCR  H612  H  HCH2  0   0.240   3.7880  19.4141  21.9963
 CCR  H621  H  HCH2  0   0.225   1.8643  21.6381  21.1673
 CCR  H622  H  HCH2  0   0.240   3.3370  21.8452  22.1036
 CCR  H631  H  HCH2  0   0.239   3.6661  22.3750  19.6494
 CCR  H632  H  HCH2  0   0.218   4.7206  21.0953  20.2265
 CCR  H641  H  HCH2  0   0.218   2.1537  20.7460  18.6079
 CCR  H642  H  HCH2  0   0.243   3.7903  20.3775  18.0949
 CCR  H651  H  HCH2  0   0.247   3.9921  18.5885  19.7468
 CCR  H652  H  HCH2  0   0.265   2.5810  18.3227  18.7514

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
 CCR  C51  C52   aromatic  1.388  0.020  1.388
 CCR  C51  C56   aromatic  1.394  0.020  1.394
 CCR  C51  C44   single    1.501  0.020  1.501
 CCR  C52  C53   aromatic  1.388  0.020  1.388
 CCR  C52  H521  single    0.930  0.020  1.080
 CCR  C53  C54   aromatic  1.392  0.020  1.392
 CCR  C53  H531  single    0.930  0.020  1.080
 CCR  C55  C56   aromatic  1.382  0.020  1.382
 CCR  C55  C54   aromatic  1.395  0.020  1.395
 CCR  C55  H551  single    0.930  0.020  1.080
 CCR  C56  H561  single    0.930  0.020  1.080
 CCR  C54  C57   single    1.488  0.020  1.488
 CCR  C57  N58   single    1.367  0.020  1.367
 CCR  C57  N59   double    1.278  0.020  1.278
 CCR  N58  H581  single    0.890  0.020  1.040
 CCR  N58  H582  single    0.890  0.020  1.040
 CCR  N59  H591  single    0.890  0.020  1.040
 CCR  C44  C41   single    1.533  0.020  1.533
 CCR  C44  H441  single    0.970  0.020  1.090
 CCR  C44  H442  single    0.970  0.020  1.090
 CCR  C41  N40   single    1.449  0.020  1.449
 CCR  C41  C42   single    1.535  0.020  1.535
 CCR  C41  H411  single    0.970  0.020  1.090
 CCR  N40  C35   single    1.345  0.020  1.345
 CCR  N40  H401  single    0.860  0.020  1.020
 CCR  C42  O43   double    1.224  0.020  1.224
 CCR  C42  N60   single    1.345  0.020  1.345
 CCR  N60  C61   single    1.457  0.020  1.457
 CCR  N60  C65   single    1.455  0.020  1.455
 CCR  C61  C62   single    1.524  0.020  1.524
 CCR  C61  H611  single    0.970  0.020  1.090
 CCR  C61  H612  single    0.970  0.020  1.090
 CCR  C62  C63   single    1.525  0.020  1.525
 CCR  C62  H621  single    0.970  0.020  1.090
 CCR  C62  H622  single    0.970  0.020  1.090
 CCR  C63  C64   single    1.525  0.020  1.525
 CCR  C63  H631  single    0.970  0.020  1.090
 CCR  C63  H632  single    0.970  0.020  1.090
 CCR  C64  C65   single    1.524  0.020  1.524
 CCR  C64  H641  single    0.970  0.020  1.090
 CCR  C64  H642  single    0.970  0.020  1.090
 CCR  C65  H651  single    0.970  0.020  1.090
 CCR  C65  H652  single    0.970  0.020  1.090
 CCR  N23  S20   single    1.652  0.020  1.652
 CCR  N23  C30   single    1.449  0.020  1.449
 CCR  N23  H231  single    0.890  0.020  1.040
 CCR  S20  O21   double    1.457  0.020  1.457
 CCR  S20  O22   double    1.455  0.020  1.455
 CCR  S20  C11   single    1.779  0.020  1.779
 CCR  C11  C12   aromatic  1.413  0.020  1.413
 CCR  C11  C16   aromatic  1.405  0.020  1.405
 CCR  C12  C13   aromatic  1.398  0.020  1.398
 CCR  C12  C17   single    1.508  0.020  1.508
 CCR  C13  C14   aromatic  1.401  0.020  1.401
 CCR  C13  C18   single    1.506  0.020  1.506
 CCR  C14  C15   aromatic  1.388  0.020  1.388
 CCR  C14  O11   single    1.340  0.020  1.340
 CCR  C15  C16   aromatic  1.385  0.020  1.385
 CCR  C15  H151  single    0.930  0.020  1.080
 CCR  C16  C10   single    1.505  0.020  1.505
 CCR  C17  H171  single    0.970  0.020  1.090
 CCR  C17  H172  single    0.970  0.020  1.090
 CCR  C17  H173  single    0.970  0.020  1.090
 CCR  C18  H181  single    0.970  0.020  1.090
 CCR  C18  H182  single    0.970  0.020  1.090
 CCR  C18  H183  single    0.970  0.020  1.090
 CCR  C10  H101  single    0.970  0.020  1.090
 CCR  C10  H102  single    0.970  0.020  1.090
 CCR  C10  H103  single    0.970  0.020  1.090
 CCR  O11  C19   single    1.416  0.020  1.416
 CCR  C19  H191  single    0.970  0.020  1.090
 CCR  C19  H192  single    0.970  0.020  1.090
 CCR  C19  H193  single    0.970  0.020  1.090
 CCR  C30  C31   single    1.538  0.020  1.538
 CCR  C30  C35   single    1.533  0.020  1.533
 CCR  C30  H301  single    0.970  0.020  1.090
 CCR  C31  C32   single    1.506  0.020  1.506
 CCR  C31  H311  single    0.970  0.020  1.090
 CCR  C31  H312  single    0.970  0.020  1.090
 CCR  C32  O33   double    1.204  0.020  1.204
 CCR  C32  O34   single    1.328  0.020  1.328
 CCR  O34  H341  single    0.850  0.020  0.980
 CCR  C35  O36   double    1.216  0.020  1.216

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
 CCR  N23   S20  C11   102.65  3.000
 CCR  C11   S20  O22   110.10  3.000
 CCR  N23   S20  O22   105.22  3.000
 CCR  C11   S20  O21   110.00  3.000
 CCR  O22   S20  O21   116.01  3.000
 CCR  N23   S20  O21   111.95  3.000
 CCR  C16   C11  C12   121.25  3.000
 CCR  C16   C11  S20   116.60  3.000
 CCR  C12   C11  S20   122.00  3.000
 CCR  C17   C12  C13   116.38  3.000
 CCR  C17   C12  C11   124.46  3.000
 CCR  C13   C12  C11   119.14  3.000
 CCR  C18   C13  C14   119.52  3.000
 CCR  C18   C13  C12   121.23  3.000
 CCR  C14   C13  C12   119.25  3.000
 CCR  O11   C14  C15   122.75  3.000
 CCR  O11   C14  C13   116.68  3.000
 CCR  C15   C14  C13   120.55  3.000
 CCR  H151  C15  C16   117.73  3.000
 CCR  H151  C15  C14   120.70  3.000
 CCR  C16   C15  C14   121.57  3.000
 CCR  C10   C16  C15   116.50  3.000
 CCR  C10   C16  C11   125.46  3.000
 CCR  C15   C16  C11   118.01  3.000
 CCR  H173  C17  H172  107.38  3.000
 CCR  H173  C17  H171  107.12  3.000
 CCR  H172  C17  H171  106.77  3.000
 CCR  H173  C17  C12   111.72  3.000
 CCR  H172  C17  C12   109.93  3.000
 CCR  H171  C17  C12   113.61  3.000
 CCR  H183  C18  H182  107.30  3.000
 CCR  H183  C18  H181  107.24  3.000
 CCR  H182  C18  H181  107.24  3.000
 CCR  H183  C18  C13   111.32  3.000
 CCR  H182  C18  C13   111.65  3.000
 CCR  H181  C18  C13   111.83  3.000
 CCR  H103  C10  H102  107.74  3.000
 CCR  H103  C10  H101  107.82  3.000
 CCR  H102  C10  H101  107.64  3.000
 CCR  H103  C10  C16   112.04  3.000
 CCR  H102  C10  C16   109.35  3.000
 CCR  H101  C10  C16   112.06  3.000
 CCR  C19   O11  C14   119.46  3.000
 CCR  H193  C19  H192  108.95  3.000
 CCR  H193  C19  H191  108.99  3.000
 CCR  H192  C19  H191  108.74  3.000
 CCR  H193  C19  O11   111.86  3.000
 CCR  H192  C19  O11   111.93  3.000
 CCR  H191  C19  O11   106.28  3.000
 CCR  H231  N23  C30   115.74  3.000
 CCR  H231  N23  S20   112.69  3.000
 CCR  C30   N23  S20   119.68  3.000
 CCR  H301  C30  C31   110.30  3.000
 CCR  H301  C30  C35   108.66  3.000
 CCR  C31   C30  C35   110.82  3.000
 CCR  H301  C30  N23   107.63  3.000
 CCR  C35   C30  N23   106.91  3.000
 CCR  C31   C30  N23   112.38  3.000
 CCR  N40   C35  O36   124.14  3.000
 CCR  O36   C35  C30   120.80  3.000
 CCR  N40   C35  C30   115.06  3.000
 CCR  H312  C31  H311  105.61  3.000
 CCR  H312  C31  C32   108.18  3.000
 CCR  H311  C31  C32   105.18  3.000
 CCR  H312  C31  C30   110.58  3.000
 CCR  H311  C31  C30   108.51  3.000
 CCR  C32   C31  C30   117.98  3.000
 CCR  O34   C32  O33   123.28  3.000
 CCR  O34   C32  C31   113.40  3.000
 CCR  O33   C32  C31   123.26  3.000
 CCR  H341  O34  C32   110.54  3.000
 CCR  H401  N40  C41   117.41  3.000
 CCR  H401  N40  C35   118.74  3.000
 CCR  C41   N40  C35   123.64  3.000
 CCR  H411  C41  C44   107.83  3.000
 CCR  H411  C41  C42   110.16  3.000
 CCR  C44   C41  C42   110.92  3.000
 CCR  H411  C41  N40   107.39  3.000
 CCR  C42   C41  N40   108.11  3.000
 CCR  C44   C41  N40   112.36  3.000
 CCR  N60   C42  O43   122.68  3.000
 CCR  N60   C42  C41   117.80  3.000
 CCR  O43   C42  C41   119.52  3.000
 CCR  H442  C44  H441  107.27  3.000
 CCR  H442  C44  C51   110.36  3.000
 CCR  H441  C44  C51   110.03  3.000
 CCR  H442  C44  C41   108.07  3.000
 CCR  H441  C44  C41   109.79  3.000
 CCR  C51   C44  C41   111.21  3.000
 CCR  C56   C51  C52   118.19  3.000
 CCR  C56   C51  C44   121.20  3.000
 CCR  C52   C51  C44   120.57  3.000
 CCR  H521  C52  C53   119.30  3.000
 CCR  H521  C52  C51   119.57  3.000
 CCR  C53   C52  C51   121.13  3.000
 CCR  H561  C56  C55   119.32  3.000
 CCR  H561  C56  C51   119.67  3.000
 CCR  C55   C56  C51   121.00  3.000
 CCR  H531  C53  C54   120.70  3.000
 CCR  H531  C53  C52   118.86  3.000
 CCR  C54   C53  C52   120.44  3.000
 CCR  H551  C55  C54   119.40  3.000
 CCR  H551  C55  C56   119.98  3.000
 CCR  C54   C55  C56   120.61  3.000
 CCR  C57   C54  C55   119.72  3.000
 CCR  C57   C54  C53   121.67  3.000
 CCR  C55   C54  C53   118.61  3.000
 CCR  N58   C57  N59   126.02  3.000
 CCR  N59   C57  C54   118.85  3.000
 CCR  N58   C57  C54   115.09  3.000
 CCR  H591  N59  C57   111.16  3.000
 CCR  H582  N58  H581  113.29  3.000
 CCR  H582  N58  C57   118.24  3.000
 CCR  H581  N58  C57   117.17  3.000
 CCR  C65   N60  C61   112.57  3.000
 CCR  C65   N60  C42   126.50  3.000
 CCR  C61   N60  C42   120.18  3.000
 CCR  H612  C61  H611  107.63  3.000
 CCR  H612  C61  C62   109.80  3.000
 CCR  H611  C61  C62   111.44  3.000
 CCR  H612  C61  N60   107.87  3.000
 CCR  H611  C61  N60   109.67  3.000
 CCR  C62   C61  N60   110.33  3.000
 CCR  H622  C62  H621  106.99  3.000
 CCR  H622  C62  C63   110.66  3.000
 CCR  H621  C62  C63   110.16  3.000
 CCR  H622  C62  C61   109.18  3.000
 CCR  H621  C62  C61   109.16  3.000
 CCR  C63   C62  C61   110.62  3.000
 CCR  H632  C63  H631  106.77  3.000
 CCR  H632  C63  C64   109.10  3.000
 CCR  H631  C63  C64   110.20  3.000
 CCR  H632  C63  C62   109.09  3.000
 CCR  H631  C63  C62   110.45  3.000
 CCR  C64   C63  C62   111.11  3.000
 CCR  H642  C64  H641  106.80  3.000
 CCR  H642  C64  C65   108.53  3.000
 CCR  H641  C64  C65   109.56  3.000
 CCR  H642  C64  C63   110.35  3.000
 CCR  H641  C64  C63   110.26  3.000
 CCR  C65   C64  C63   111.21  3.000
 CCR  H652  C65  H651  106.48  3.000
 CCR  H652  C65  C64   110.42  3.000
 CCR  H651  C65  C64   109.55  3.000
 CCR  H652  C65  N60   111.64  3.000
 CCR  H651  C65  N60   107.70  3.000
 CCR  C64   C65  N60   110.90  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
 CCR  CONST_01  C14   C13  C12  C11     0.00   0.0  0
 CCR  CONST_02  C14   C15  C16  C11     0.00   0.0  0
 CCR  CONST_03  C15   C16  C11  C12     0.00   0.0  0
 CCR  CONST_04  C15   C14  C13  C12     0.00   0.0  0
 CCR  CONST_05  C16   C11  C12  C13     0.00   0.0  0
 CCR  CONST_06  C16   C15  C14  C13     0.00   0.0  0
 CCR  CONST_07  C54   C53  C52  C51     0.00   0.0  0
 CCR  CONST_08  C54   C55  C56  C51     0.00   0.0  0
 CCR  CONST_09  C55   C56  C51  C52     0.00   0.0  0
 CCR  CONST_10  C55   C54  C53  C52     0.00   0.0  0
 CCR  CONST_11  C53   C52  C51  C56     0.00   0.0  0
 CCR  CONST_12  C53   C54  C55  C56     0.00   0.0  0
 CCR  CONST_13  C13   C12  C11  S20   180.00   0.0  0
 CCR  CONST_14  C15   C16  C11  S20   180.00   0.0  0
 CCR  CONST_15  C18   C13  C12  C11   180.00   0.0  0
 CCR  CONST_16  C10   C16  C11  C12   180.00   0.0  0
 CCR  CONST_17  O11   C14  C13  C12   180.00   0.0  0
 CCR  CONST_18  C17   C12  C13  C14   180.00   0.0  0
 CCR  CONST_19  C10   C16  C15  C14   180.00   0.0  0
 CCR  CONST_20  C18   C13  C14  C15   180.00   0.0  0
 CCR  CONST_21  C17   C12  C11  C16   180.00   0.0  0
 CCR  CONST_22  O11   C14  C15  C16   180.00   0.0  0
 CCR  CONST_23  C53   C52  C51  C44   180.00   0.0  0
 CCR  CONST_24  C55   C56  C51  C44   180.00   0.0  0
 CCR  CONST_25  C57   C54  C53  C52   180.00   0.0  0
 CCR  CONST_26  C57   C54  C55  C56   180.00   0.0  0
 CCR  CONST_27  H151  C15  C16  C11   180.00   0.0  0
 CCR  CONST_28  H531  C53  C52  C51   180.00   0.0  0
 CCR  CONST_29  H551  C55  C56  C51   180.00   0.0  0
 CCR  CONST_30  H561  C56  C51  C52   180.00   0.0  0
 CCR  CONST_31  H521  C52  C51  C56   180.00   0.0  0
 CCR  CONST_32  C61   N60  C42  C41   180.00   0.0  0
 CCR  CONST_33  C65   N60  C42  C41     0.00   0.0  0
 CCR  CONST_34  C61   N60  C42  O43     0.00   0.0  0
 CCR  CONST_35  C65   N60  C42  O43   180.00   0.0  0
 CCR  CONST_36  H581  N58  C57  C54   180.00   0.0  0
 CCR  CONST_38  H591  N59  C57  C54   180.00   0.0  0
 CCR  CONST_39  C41   N40  C35  C30   180.00   0.0  0
 CCR  CONST_40  C41   N40  C35  O36     0.00   0.0  0
 CCR  CONST_41  H401  N40  C35  C30     0.00   0.0  0
 CCR  CONST_42  H341  O34  C32  C31   180.00   0.0  0
 CCR  Var_01    C63   C62  C61  N60   -56.27  30.0  1
 CCR  Var_02    C63   C64  C65  N60    53.99  30.0  1
 CCR  Var_03    C64   C65  N60  C61   -59.04  30.0  1
 CCR  Var_04    C64   C63  C62  C61    52.62  30.0  1
 CCR  Var_05    C65   N60  C61  C62    60.22  30.0  1
 CCR  Var_06    C65   C64  C63  C62   -51.51  30.0  1
 CCR  Var_07    C12   C11  S20  O21     7.91  30.0  2
 CCR  Var_08    C52   C51  C44  C41  -103.72  30.0  3
 CCR  Var_09    N58   C57  C54  C53    25.56  30.0  2
 CCR  Var_10    H171  C17  C12  C11    32.33  30.0  2
 CCR  Var_11    H101  C10  C16  C11    76.42  30.0  2
 CCR  Var_12    H181  C18  C13  C12    76.33  30.0  2
 CCR  Var_13    C30   N23  S20  C11    71.37  30.0  1
 CCR  Var_14    H191  C19  O11  C14   177.81  30.0  3
 CCR  Var_15    O33   C32  C31  C30  -168.01  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
 CCR  chir_01  C30  N23  C31  C35  negativ
 CCR  chir_02  C41  N40  C42  C44  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
 CCR  plan-1  S20   0.020
 CCR  plan-1  C11   0.020
 CCR  plan-1  C12   0.020
 CCR  plan-1  C13   0.020
 CCR  plan-1  C14   0.020
 CCR  plan-1  C15   0.020
 CCR  plan-1  C16   0.020
 CCR  plan-1  C17   0.020
 CCR  plan-1  C18   0.020
 CCR  plan-1  C10   0.020
 CCR  plan-1  O11   0.020
 CCR  plan-1  H151  0.020
 CCR  plan-2  C44   0.020
 CCR  plan-2  C51   0.020
 CCR  plan-2  C52   0.020
 CCR  plan-2  C56   0.020
 CCR  plan-2  C53   0.020
 CCR  plan-2  C55   0.020
 CCR  plan-2  C54   0.020
 CCR  plan-2  C57   0.020
 CCR  plan-2  H521  0.020
 CCR  plan-2  H561  0.020
 CCR  plan-2  H531  0.020
 CCR  plan-2  H551  0.020
 CCR  plan-3  C30   0.020
 CCR  plan-3  C35   0.020
 CCR  plan-3  O36   0.020
 CCR  plan-3  N40   0.020
 CCR  plan-3  C41   0.020
 CCR  plan-3  H401  0.020
 CCR  plan-4  C41   0.020
 CCR  plan-4  C42   0.020
 CCR  plan-4  O43   0.020
 CCR  plan-4  N60   0.020
 CCR  plan-4  C61   0.020
 CCR  plan-4  C65   0.020
 CCR  plan-5  C54   0.020
 CCR  plan-5  C57   0.020
 CCR  plan-5  N59   0.020
 CCR  plan-5  N58   0.020
 CCR  plan-5  H591  0.020
 CCR  plan-5  H581  0.020
 CCR  plan-5  H582  0.020
 CCR  plan-6  C31   0.020
 CCR  plan-6  C32   0.020
 CCR  plan-6  O33   0.020
 CCR  plan-6  O34   0.020
 CCR  plan-6  H341  0.020

