# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  2 23:13:48 2020
#   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  80  42  .  2022-03-15  2022-07-24
;
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   1.359  -1.9080   3.1438   0.1239
 CCR  O21   O  OS     0  -0.662  -2.5507   3.9273   1.1695
 CCR  O22   O  OS     0  -0.646  -1.9617   3.6646  -1.2306
 CCR  C11   C  CR6    0  -0.394  -2.5809   1.4915   0.1337
 CCR  C12   C  CR6    0   0.154  -2.8962   0.8984   1.3769
 CCR  C13   C  CR6    0  -0.050  -3.5999  -0.3054   1.4116
 CCR  C14   C  CR6    0   0.416  -3.9451  -0.9232   0.2023
 CCR  C15   C  CR16   0  -0.430  -3.5413  -0.3753  -1.0042
 CCR  C16   C  CR6    0   0.174  -2.8538   0.8284  -1.0731
 CCR  C17   C  CH3    0  -0.728  -2.5181   1.4903   2.7097
 CCR  C18   C  CH3    0  -0.745  -3.9976  -0.9336   2.7193
 CCR  C10   C  CH3    0  -0.719  -2.4633   1.2684  -2.4604
 CCR  O11   O  O2     0  -0.469  -4.6573  -2.0583   0.2809
 CCR  C19   C  CH3    0  -0.445  -5.2330  -2.5921  -0.8965
 CCR  N23   N  NC1    0  -0.707  -0.3055   3.0697   0.5317
 CCR  C30   C  CH1    0  -0.262   0.5646   2.1666  -0.2065
 CCR  C35   C  C      0   0.601   0.4656   0.7436   0.3283
 CCR  O36   O  O      0  -0.485   0.4303   0.5313   1.5306
 CCR  C31   C  CH2    0  -0.553   2.0051   2.6490  -0.0644
 CCR  C32   C  C      0   0.417   2.2658   3.9655  -0.8212
 CCR  O33   O  O      0  -0.606   1.7680   4.0550  -1.9601
 CCR  O34   O  OC    -1  -0.611   2.9795   4.8098  -0.2481
 CCR  N40   N  NH1    0  -0.621   0.4925  -0.2187  -0.6062
 CCR  C41   C  CH1    0  -0.219   0.6025  -1.6157  -0.2861
 CCR  C42   C  C      0   0.597  -0.4989  -2.3902  -1.0113
 CCR  O43   O  O      0  -0.497  -0.8357  -2.0112  -2.1253
 CCR  C44   C  CH2    0  -0.531   1.9668  -2.1778  -0.7349
 CCR  C51   C  CR6    0   0.149   3.1112  -1.3166  -0.2848
 CCR  C52   C  CR16   0  -0.272   3.4463  -1.2059   1.0634
 CCR  C56   C  CR16   0  -0.309   3.8506  -0.5875  -1.2080
 CCR  C53   C  CR16   0  -0.261   4.4871  -0.3918   1.4723
 CCR  C55   C  CR16   0  -0.278   4.9014   0.2237  -0.8036
 CCR  C54   C  CR6    0   0.042   5.2350   0.3304   0.5434
 CCR  C57   C  C      0   0.335   6.3479   1.2006   1.0116
 CCR  N59   N  N      0  -0.651   6.3389   1.6151   2.2201
 CCR  N58   N  NH2    0  -0.826   7.2778   1.5227   0.0623
 CCR  N60   N  NT     0  -0.452  -1.0063  -3.4880  -0.4215
 CCR  C61   C  CH2    0  -0.325  -1.9634  -4.3282  -1.1261
 CCR  C62   C  CH2    0  -0.428  -1.3712  -5.7049  -1.3981
 CCR  C63   C  CH2    0  -0.446  -0.9054  -6.3562  -0.1006
 CCR  C64   C  CH2    0  -0.433   0.0276  -5.4280   0.6680
 CCR  C65   C  CH2    0  -0.317  -0.5980  -4.0511   0.8565
 CCR  H151  H  HCR6   0   0.271  -3.7507  -0.8877  -1.9321
 CCR  H171  H  HCH3   0   0.256  -3.3427   2.0639   3.1362
 CCR  H172  H  HCH3   0   0.252  -2.2813   0.6941   3.4112
 CCR  H173  H  HCH3   0   0.234  -1.6515   2.1378   2.6858
 CCR  H181  H  HCH3   0   0.261  -4.7119  -1.7395   2.5808
 CCR  H182  H  HCH3   0   0.249  -3.1337  -1.3518   3.2411
 CCR  H183  H  HCH3   0   0.247  -4.4543  -0.2056   3.3902
 CCR  H101  H  HCH3   0   0.239  -1.4326   1.6072  -2.5304
 CCR  H102  H  HCH3   0   0.246  -2.5722   0.4246  -3.1381
 CCR  H103  H  HCH3   0   0.254  -3.0941   2.0752  -2.8290
 CCR  H191  H  HCH3   0   0.238  -5.8692  -1.8612  -1.4018
 CCR  H192  H  HCH3   0   0.229  -4.4791  -2.9490  -1.6009
 CCR  H193  H  HCH3   0   0.262  -5.8422  -3.4364  -0.5836
 CCR  H231  H  HNC1   0   0.407  -0.1609   3.0219   1.5353
 CCR  H301  H  HCH1   0   0.280   0.3051   2.2191  -1.2662
 CCR  H311  H  HCH2   0   0.222   2.2633   2.7418   0.9927
 CCR  H312  H  HCH2   0   0.265   2.6700   1.8808  -0.4723
 CCR  H401  H  HNH1   0   0.395   0.4624   0.0371  -1.5806
 CCR  H411  H  HCH1   0   0.280   0.5150  -1.6810   0.7957
 CCR  H441  H  HCH2   0   0.267   1.9780  -2.2536  -1.8248
 CCR  H442  H  HCH2   0   0.268   2.0845  -3.1951  -0.3519
 CCR  H521  H  HCR6   0   0.245   2.8901  -1.7662   1.8059
 CCR  H561  H  HCR6   0   0.252   3.5993  -0.6445  -2.2603
 CCR  H531  H  HCR6   0   0.250   4.7347  -0.3189   2.5227
 CCR  H551  H  HCR6   0   0.255   5.4361   0.7930  -1.5530
 CCR  H591  H  H      0   0.322   7.1652   2.1720   2.4215
 CCR  H581  H  HNH2   0   0.393   7.4449   0.8671  -0.6832
 CCR  H582  H  HNH2   0   0.390   8.1142   1.9886   0.3774
 CCR  H611  H  HCH2   0   0.241  -2.8542  -4.4243  -0.4962
 CCR  H612  H  HCH2   0   0.263  -2.2633  -3.8378  -2.0476
 CCR  H621  H  HCH2   0   0.240  -2.1215  -6.3253  -1.8925
 CCR  H622  H  HCH2   0   0.226  -0.5321  -5.6028  -2.0927
 CCR  H631  H  HCH2   0   0.220  -1.7793  -6.5862   0.5184
 CCR  H632  H  HCH2   0   0.240  -0.4094  -7.3068  -0.3053
 CCR  H641  H  HCH2   0   0.244   0.2675  -5.8451   1.6481
 CCR  H642  H  HCH2   0   0.224   0.9745  -5.3212   0.1296
 CCR  H651  H  HCH2   0   0.259   0.0914  -3.3917   1.3740
 CCR  H652  H  HCH2   0   0.249  -1.4862  -4.1292   1.4922

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  1.394  0.020  1.394
 CCR  C51  C56   aromatic  1.389  0.020  1.389
 CCR  C51  C44   single    1.501  0.020  1.501
 CCR  C52  C53   aromatic  1.383  0.020  1.383
 CCR  C52  H521  single    0.930  0.020  1.080
 CCR  C53  C54   aromatic  1.394  0.020  1.394
 CCR  C53  H531  single    0.930  0.020  1.080
 CCR  C55  C56   aromatic  1.388  0.020  1.388
 CCR  C55  C54   aromatic  1.392  0.020  1.392
 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    1.542  0.020  1.542
 CCR  C44  H441  single    0.970  0.020  1.090
 CCR  C44  H442  single    0.970  0.020  1.090
 CCR  C41  N40   single    1.437  0.020  1.437
 CCR  C41  C42   single    1.529  0.020  1.529
 CCR  C41  H411  single    0.970  0.020  1.090
 CCR  N40  C35   single    1.342  0.020  1.342
 CCR  N40  H401  single    0.860  0.020  1.020
 CCR  C42  O43   double    1.224  0.020  1.224
 CCR  C42  N60   single    1.346  0.020  1.346
 CCR  N60  C61   single    1.456  0.020  1.456
 CCR  N60  C65   single    1.455  0.020  1.455
 CCR  C61  C62   single    1.523  0.020  1.523
 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    1.524  0.020  1.524
 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    1.655  0.020  1.655
 CCR  N23  C30   single    1.455  0.020  1.455
 CCR  N23  H231  single    0.890  0.020  1.040
 CCR  S20  O21   double    1.456  0.020  1.456
 CCR  S20  O22   double    1.452  0.020  1.452
 CCR  S20  C11   single    1.784  0.020  1.784
 CCR  C11  C12   aromatic  1.413  0.020  1.413
 CCR  C11  C16   aromatic  1.404  0.020  1.404
 CCR  C12  C13   aromatic  1.395  0.020  1.395
 CCR  C12  C17   single    1.507  0.020  1.507
 CCR  C13  C14   aromatic  1.401  0.020  1.401
 CCR  C13  C18   single    1.504  0.020  1.504
 CCR  C14  C15   aromatic  1.385  0.020  1.385
 CCR  C14  O11   single    1.342  0.020  1.342
 CCR  C15  C16   aromatic  1.388  0.020  1.388
 CCR  C15  H151  single    0.930  0.020  1.080
 CCR  C16  C10   single    1.507  0.020  1.507
 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    1.415  0.020  1.415
 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    1.526  0.020  1.526
 CCR  C30  C35   single    1.523  0.020  1.523
 CCR  C30  H301  single    0.970  0.020  1.090
 CCR  C31  C32   single    1.541  0.020  1.541
 CCR  C31  H311  single    0.970  0.020  1.090
 CCR  C31  H312  single    0.970  0.020  1.090
 CCR  C32  O33   deloc     1.246  0.020  1.246
 CCR  C32  O34   deloc     1.245  0.020  1.245
 CCR  C35  O36   double    1.221  0.020  1.221

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   108.80  3.000
 CCR  C11   S20  O22   108.86  3.000
 CCR  N23   S20  O22   106.35  3.000
 CCR  C11   S20  O21   109.14  3.000
 CCR  O22   S20  O21   117.42  3.000
 CCR  N23   S20  O21   105.93  3.000
 CCR  C16   C11  C12   120.98  3.000
 CCR  C16   C11  S20   120.40  3.000
 CCR  C12   C11  S20   118.54  3.000
 CCR  C17   C12  C13   116.34  3.000
 CCR  C17   C12  C11   123.88  3.000
 CCR  C13   C12  C11   119.78  3.000
 CCR  C18   C13  C14   120.07  3.000
 CCR  C18   C13  C12   121.02  3.000
 CCR  C14   C13  C12   118.91  3.000
 CCR  O11   C14  C15   122.69  3.000
 CCR  O11   C14  C13   116.94  3.000
 CCR  C15   C14  C13   120.37  3.000
 CCR  H151  C15  C16   117.68  3.000
 CCR  H151  C15  C14   120.27  3.000
 CCR  C16   C15  C14   122.05  3.000
 CCR  C10   C16  C15   115.30  3.000
 CCR  C10   C16  C11   127.10  3.000
 CCR  C15   C16  C11   117.60  3.000
 CCR  H173  C17  H172  106.14  3.000
 CCR  H173  C17  H171  107.41  3.000
 CCR  H172  C17  H171  107.30  3.000
 CCR  H173  C17  C12   114.62  3.000
 CCR  H172  C17  C12   109.74  3.000
 CCR  H171  C17  C12   111.26  3.000
 CCR  H183  C18  H182  107.04  3.000
 CCR  H183  C18  H181  107.37  3.000
 CCR  H182  C18  H181  107.28  3.000
 CCR  H183  C18  C13   111.52  3.000
 CCR  H182  C18  C13   111.47  3.000
 CCR  H181  C18  C13   111.90  3.000
 CCR  H103  C10  H102  107.81  3.000
 CCR  H103  C10  H101  107.26  3.000
 CCR  H102  C10  H101  107.25  3.000
 CCR  H103  C10  C16   112.21  3.000
 CCR  H102  C10  C16   108.73  3.000
 CCR  H101  C10  C16   113.33  3.000
 CCR  C19   O11  C14   119.08  3.000
 CCR  H193  C19  H192  108.58  3.000
 CCR  H193  C19  H191  109.04  3.000
 CCR  H192  C19  H191  108.80  3.000
 CCR  H193  C19  O11   106.35  3.000
 CCR  H192  C19  O11   112.29  3.000
 CCR  H191  C19  O11   111.68  3.000
 CCR  H231  N23  C30   112.78  3.000
 CCR  H231  N23  S20   112.55  3.000
 CCR  C30   N23  S20   118.80  3.000
 CCR  H301  C30  C31   107.43  3.000
 CCR  H301  C30  C35   111.72  3.000
 CCR  C31   C30  C35   108.90  3.000
 CCR  H301  C30  N23   108.68  3.000
 CCR  C35   C30  N23   111.27  3.000
 CCR  C31   C30  N23   108.73  3.000
 CCR  N40   C35  O36   124.16  3.000
 CCR  O36   C35  C30   120.65  3.000
 CCR  N40   C35  C30   115.10  3.000
 CCR  H312  C31  H311  106.06  3.000
 CCR  H312  C31  C32   108.29  3.000
 CCR  H311  C31  C32   111.27  3.000
 CCR  H312  C31  C30   108.47  3.000
 CCR  H311  C31  C30   109.89  3.000
 CCR  C32   C31  C30   112.59  3.000
 CCR  O34   C32  O33   126.93  3.000
 CCR  O34   C32  C31   116.76  3.000
 CCR  O33   C32  C31   116.28  3.000
 CCR  H401  N40  C41   117.66  3.000
 CCR  H401  N40  C35   119.39  3.000
 CCR  C41   N40  C35   122.92  3.000
 CCR  H411  C41  C44   109.80  3.000
 CCR  H411  C41  C42   112.54  3.000
 CCR  C44   C41  C42   108.33  3.000
 CCR  H411  C41  N40   105.89  3.000
 CCR  C42   C41  N40   109.36  3.000
 CCR  C44   C41  N40   110.92  3.000
 CCR  N60   C42  O43   123.22  3.000
 CCR  N60   C42  C41   118.48  3.000
 CCR  O43   C42  C41   118.23  3.000
 CCR  H442  C44  H441  106.49  3.000
 CCR  H442  C44  C51   110.28  3.000
 CCR  H441  C44  C51   109.33  3.000
 CCR  H442  C44  C41   109.42  3.000
 CCR  H441  C44  C41   108.94  3.000
 CCR  C51   C44  C41   112.21  3.000
 CCR  C56   C51  C52   118.24  3.000
 CCR  C56   C51  C44   120.50  3.000
 CCR  C52   C51  C44   121.26  3.000
 CCR  H521  C52  C53   119.20  3.000
 CCR  H521  C52  C51   119.89  3.000
 CCR  C53   C52  C51   120.91  3.000
 CCR  H561  C56  C55   119.30  3.000
 CCR  H561  C56  C51   119.62  3.000
 CCR  C55   C56  C51   121.07  3.000
 CCR  H531  C53  C54   119.30  3.000
 CCR  H531  C53  C52   119.93  3.000
 CCR  C54   C53  C52   120.77  3.000
 CCR  H551  C55  C54   120.75  3.000
 CCR  H551  C55  C56   118.67  3.000
 CCR  C54   C55  C56   120.55  3.000
 CCR  C57   C54  C55   121.91  3.000
 CCR  C57   C54  C53   119.63  3.000
 CCR  C55   C54  C53   118.46  3.000
 CCR  N58   C57  N59   125.81  3.000
 CCR  N59   C57  C54   118.82  3.000
 CCR  N58   C57  C54   115.33  3.000
 CCR  H591  N59  C57   111.07  3.000
 CCR  H582  N58  H581  113.25  3.000
 CCR  H582  N58  C57   117.15  3.000
 CCR  H581  N58  C57   118.27  3.000
 CCR  C65   N60  C61   112.72  3.000
 CCR  C65   N60  C42   126.51  3.000
 CCR  C61   N60  C42   120.45  3.000
 CCR  H612  C61  H611  107.64  3.000
 CCR  H612  C61  C62   111.34  3.000
 CCR  H611  C61  C62   109.86  3.000
 CCR  H612  C61  N60   109.37  3.000
 CCR  H611  C61  N60   107.88  3.000
 CCR  C62   C61  N60   110.64  3.000
 CCR  H622  C62  H621  107.01  3.000
 CCR  H622  C62  C63   110.23  3.000
 CCR  H621  C62  C63   110.64  3.000
 CCR  H622  C62  C61   109.11  3.000
 CCR  H621  C62  C61   109.10  3.000
 CCR  C63   C62  C61   110.66  3.000
 CCR  H632  C63  H631  106.59  3.000
 CCR  H632  C63  C64   110.29  3.000
 CCR  H631  C63  C64   109.35  3.000
 CCR  H632  C63  C62   110.56  3.000
 CCR  H631  C63  C62   109.08  3.000
 CCR  C64   C63  C62   110.86  3.000
 CCR  H642  C64  H641  106.78  3.000
 CCR  H642  C64  C65   109.14  3.000
 CCR  H641  C64  C65   108.92  3.000
 CCR  H642  C64  C63   109.94  3.000
 CCR  H641  C64  C63   110.77  3.000
 CCR  C65   C64  C63   111.18  3.000
 CCR  H652  C65  H651  106.36  3.000
 CCR  H652  C65  C64   109.90  3.000
 CCR  H651  C65  C64   110.31  3.000
 CCR  H652  C65  N60   108.06  3.000
 CCR  H651  C65  N60   111.22  3.000
 CCR  C64   C65  N60   110.87  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_37  H582  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  Var_01    C63   C62  C61  N60   55.92  30.0  1
 CCR  Var_02    C63   C64  C65  N60  -54.36  30.0  1
 CCR  Var_03    C64   C65  N60  C61   58.60  30.0  1
 CCR  Var_04    C64   C63  C62  C61  -52.84  30.0  1
 CCR  Var_05    C65   N60  C61  C62  -59.49  30.0  1
 CCR  Var_06    C65   C64  C63  C62   52.15  30.0  1
 CCR  Var_07    C12   C11  S20  O21  -37.20  30.0  2
 CCR  Var_08    C52   C51  C44  C41   68.21  30.0  2
 CCR  Var_09    N58   C57  C54  C53  159.91  30.0  2
 CCR  Var_10    H171  C17  C12  C11   96.65  30.0  2
 CCR  Var_11    H101  C10  C16  C11   45.33  30.0  2
 CCR  Var_12    H181  C18  C13  C12  167.78  30.0  2
 CCR  Var_13    C30   N23  S20  C11   52.78  30.0  2
 CCR  Var_14    H191  C19  O11  C14  -55.22  30.0  3
 CCR  Var_15    O33   C32  C31  C30  -42.58  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

