# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 22 18:30:29 2020
#   Inital geometry file: a 195 line input string
#   Ligand name: N-[(3R,4R)-4-{[(4-{[5-(4,4-dimethylpiperidin-1-yl)-2-hydroxyphenyl]carbonyl}phenyl)carbonyl]amino}azepan-3-yl]pyridine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)CCN(CC1)c2ccc(O)c(c2)C(=O)c3ccc(cc3)C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)c5ccncc5
#
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
 R55  R55  N-[(3R,4R)-4-{[(4-{[5-(4,4-dimethylpiperidin-1-yl)-2-hydroxyphenyl]carbonyl}phenyl)carbonyl]amino}azepan-3-yl]pyridine-4-carboxamide  ligand  81  42  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_R55
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
 R55  O22   O  O     0  -0.472    3.3989   1.8627   1.3094
 R55  C21   C  C     0   0.523    3.7307   1.8512   0.1329
 R55  C14   C  CR6   0   0.070    2.7992   2.3775  -0.9173
 R55  C13   C  CR16  0  -0.343    1.8975   3.3763  -0.5708
 R55  C12   C  CR16  0  -0.056    1.0049   3.8296  -1.5282
 R55  N11   N  N     0  -0.399    0.9454   3.3435  -2.7631
 R55  C16   C  CR16  0  -0.052    1.7959   2.3782  -3.0844
 R55  C15   C  CR16  0  -0.361    2.7419   1.8664  -2.2079
 R55  N23   N  NH1   0  -0.647    4.9107   1.3846  -0.3055
 R55  C31   C  CH1   0  -0.087    5.8487   0.6900   0.5444
 R55  C32   C  CH2   0  -0.273    7.2639   1.0812   0.1110
 R55  N33   N  NH1   0  -0.609    8.2706   0.1596   0.5833
 R55  C34   C  CH2   0  -0.314    8.2469  -0.1446   2.0058
 R55  C35   C  CH2   0  -0.409    7.4880  -1.4395   2.2679
 R55  C36   C  CH2   0  -0.467    5.9964  -1.4167   1.9500
 R55  C37   C  CH1   0  -0.054    5.6187  -0.8532   0.5775
 R55  N41   N  NH1   0  -0.651    4.2329  -1.1758   0.3152
 R55  C42   C  C     0   0.532    3.7407  -1.3286  -0.9236
 R55  O43   O  O     0  -0.485    4.4484  -1.3645  -1.9232
 R55  C51   C  CR6   0  -0.021    2.2533  -1.4479  -1.0432
 R55  C52   C  CR16  0  -0.260    1.7356  -2.0801  -2.1719
 R55  C53   C  CR16  0  -0.260    0.3695  -2.1676  -2.3614
 R55  C56   C  CR16  0  -0.284    1.3770  -0.8889  -0.1170
 R55  C55   C  CR16  0  -0.242    0.0079  -0.9910  -0.2982
 R55  C54   C  CR6   0  -0.011   -0.5073  -1.6333  -1.4190
 R55  C61   C  C     0   0.369   -1.9726  -1.6887  -1.6654
 R55  O62   O  O     0  -0.380   -2.4059  -1.7291  -2.7985
 R55  C71   C  CR6   0  -0.133   -2.8986  -1.6320  -0.5019
 R55  C72   C  CR6   0   0.329   -2.7502  -2.4856   0.5969
 R55  O99   O  OH1   0  -0.623   -1.7539  -3.3926   0.5721
 R55  C73   C  CR16  0  -0.365   -3.6564  -2.3873   1.6423
 R55  C74   C  CR16  0  -0.333   -4.6999  -1.4742   1.5959
 R55  C75   C  CR6   0   0.347   -4.8741  -0.6193   0.5043
 R55  C76   C  CR16  0  -0.344   -3.9551  -0.7303  -0.5411
 R55  N91   N  NT    0  -0.509   -5.8972   0.3378   0.4374
 R55  C92   C  CH2   0  -0.318   -6.6318   0.5876   1.6639
 R55  C93   C  CH2   0  -0.400   -7.4683   1.8528   1.5481
 R55  C94   C  CT    0  -0.104   -8.4314   1.8384   0.3566
 R55  C97   C  CH3   0  -0.651   -9.5461   0.8116   0.5646
 R55  C98   C  CH3   0  -0.638   -9.0578   3.2209   0.1901
 R55  C95   C  CH2   0  -0.407   -7.6077   1.5002  -0.8910
 R55  C96   C  CH2   0  -0.307   -6.7700   0.2428  -0.7303
 R55  H13   H  HCR6  0   0.275    1.8879   3.8016   0.4231
 R55  H12   H  HCR6  0   0.270    0.3026   4.6182  -1.2828
 R55  H16   H  HCR6  0   0.272    1.7261   1.9820  -4.0909
 R55  H15   H  HCR6  0   0.271    3.3839   1.0635  -2.5456
 R55  H23   H  HNH1  0   0.406    5.1123   1.4230  -1.2926
 R55  H31   H  HCH1  0   0.257    5.6741   1.0609   1.5563
 R55  H321  H  HCH2  0   0.218    7.4290   2.1179   0.4397
 R55  H322  H  HCH2  0   0.228    7.3124   1.0864  -0.9832
 R55  H33   H  HNH1  0   0.361    9.1789   0.5058   0.3122
 R55  H341  H  HCH2  0   0.206    7.8392   0.6779   2.6122
 R55  H342  H  HCH2  0   0.243    9.2760  -0.2824   2.3418
 R55  H351  H  HCH2  0   0.227    7.6061  -1.7202   3.3178
 R55  H352  H  HCH2  0   0.218    7.9675  -2.2262   1.6795
 R55  H361  H  HCH2  0   0.229    5.4662  -0.8377   2.7149
 R55  H362  H  HCH2  0   0.249    5.6210  -2.4403   2.0223
 R55  H37   H  HCH1  0   0.255    6.2213  -1.3238  -0.2007
 R55  H41   H  HNH1  0   0.406    3.6037  -1.1938   1.1022
 R55  H52   H  HCR6  0   0.264    2.4055  -2.5058  -2.9067
 R55  H53   H  HCR6  0   0.267   -0.0168  -2.6637  -3.2419
 R55  H56   H  HCR6  0   0.259    1.7395  -0.3416   0.7434
 R55  H55   H  HCR6  0   0.266   -0.6538  -0.5375   0.4286
 R55  H99   H  HOH1  0   0.477   -1.7422  -3.8985   1.3924
 R55  H73   H  HCR6  0   0.275   -3.5680  -3.0453   2.4996
 R55  H74   H  HCR6  0   0.276   -5.3853  -1.4536   2.4318
 R55  H76   H  HCR6  0   0.268   -4.0333  -0.0685  -1.3949
 R55  H921  H  HCH2  0   0.248   -5.9169   0.7159   2.4791
 R55  H922  H  HCH2  0   0.206   -7.2717  -0.2650   1.9420
 R55  H931  H  HCH2  0   0.222   -6.7923   2.7079   1.4461
 R55  H932  H  HCH2  0   0.229   -8.0211   1.9928   2.4814
 R55  H971  H  HCH3  0   0.225  -10.2295   0.8111  -0.2872
 R55  H972  H  HCH3  0   0.228   -9.1694  -0.2054   0.6794
 R55  H973  H  HCH3  0   0.225  -10.1292   1.0449   1.4581
 R55  H981  H  HCH3  0   0.222   -9.6364   3.5032   1.0726
 R55  H982  H  HCH3  0   0.221   -8.2920   3.9850   0.0362
 R55  H983  H  HCH3  0   0.222   -9.7310   3.2470  -0.6700
 R55  H951  H  HCH2  0   0.229   -8.2653   1.3819  -1.7576
 R55  H952  H  HCH2  0   0.222   -6.9372   2.3371  -1.1122
 R55  H961  H  HCH2  0   0.251   -6.1640   0.1109  -1.6261
 R55  H962  H  HCH2  0   0.211   -7.4161  -0.6453  -0.6590

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
 R55  O22  C21   double    1.222  0.020  1.222
 R55  C21  C14   single    1.499  0.020  1.499
 R55  C21  N23   single    1.343  0.020  1.343
 R55  C14  C13   aromatic  1.390  0.020  1.390
 R55  C14  C15   aromatic  1.389  0.020  1.389
 R55  C13  C12   aromatic  1.385  0.020  1.385
 R55  C13  H13   single    0.930  0.020  1.080
 R55  C12  N11   aromatic  1.329  0.020  1.329
 R55  C12  H12   single    0.930  0.020  1.080
 R55  N11  C16   aromatic  1.326  0.020  1.326
 R55  C16  C15   aromatic  1.387  0.020  1.387
 R55  C16  H16   single    0.930  0.020  1.080
 R55  C15  H15   single    0.930  0.020  1.080
 R55  N23  C31   single    1.444  0.020  1.444
 R55  N23  H23   single    0.860  0.020  1.020
 R55  C31  C32   single    1.531  0.020  1.531
 R55  C31  C37   single    1.561  0.020  1.561
 R55  C31  H31   single    0.970  0.020  1.090
 R55  C32  N33   single    1.444  0.020  1.444
 R55  C32  H321  single    0.970  0.020  1.090
 R55  C32  H322  single    0.970  0.020  1.090
 R55  N33  C34   single    1.455  0.020  1.455
 R55  N33  H33   single    0.890  0.020  1.040
 R55  C34  C35   single    1.524  0.020  1.524
 R55  C34  H341  single    0.970  0.020  1.090
 R55  C34  H342  single    0.970  0.020  1.090
 R55  C35  C36   single    1.525  0.020  1.525
 R55  C35  H351  single    0.970  0.020  1.090
 R55  C35  H352  single    0.970  0.020  1.090
 R55  C36  C37   single    1.531  0.020  1.531
 R55  C36  H361  single    0.970  0.020  1.090
 R55  C36  H362  single    0.970  0.020  1.090
 R55  C37  N41   single    1.447  0.020  1.447
 R55  C37  H37   single    0.970  0.020  1.090
 R55  N41  C42   single    1.342  0.020  1.342
 R55  N41  H41   single    0.860  0.020  1.020
 R55  C42  O43   double    1.225  0.020  1.225
 R55  C42  C51   single    1.497  0.020  1.497
 R55  C51  C52   aromatic  1.393  0.020  1.393
 R55  C51  C56   aromatic  1.392  0.020  1.392
 R55  C52  C53   aromatic  1.382  0.020  1.382
 R55  C52  H52   single    0.930  0.020  1.080
 R55  C53  C54   aromatic  1.394  0.020  1.394
 R55  C53  H53   single    0.930  0.020  1.080
 R55  C56  C55   aromatic  1.385  0.020  1.385
 R55  C56  H56   single    0.930  0.020  1.080
 R55  C55  C54   aromatic  1.391  0.020  1.391
 R55  C55  H55   single    0.930  0.020  1.080
 R55  C54  C61   single    1.487  0.020  1.487
 R55  C61  O62   double    1.214  0.020  1.214
 R55  C61  C71   single    1.488  0.020  1.488
 R55  C71  C72   aromatic  1.399  0.020  1.399
 R55  C71  C76   aromatic  1.390  0.020  1.390
 R55  C72  O99   single    1.348  0.020  1.348
 R55  C72  C73   aromatic  1.387  0.020  1.387
 R55  O99  H99   single    0.850  0.020  0.980
 R55  C73  C74   aromatic  1.387  0.020  1.387
 R55  C73  H73   single    0.930  0.020  1.080
 R55  C74  C75   aromatic  1.397  0.020  1.397
 R55  C74  H74   single    0.930  0.020  1.080
 R55  C75  C76   aromatic  1.396  0.020  1.396
 R55  C75  N91   single    1.403  0.020  1.403
 R55  C76  H76   single    0.930  0.020  1.080
 R55  N91  C92   single    1.451  0.020  1.451
 R55  N91  C96   single    1.461  0.020  1.461
 R55  C92  C93   single    1.521  0.020  1.521
 R55  C92  H921  single    0.970  0.020  1.090
 R55  C92  H922  single    0.970  0.020  1.090
 R55  C93  C94   single    1.532  0.020  1.532
 R55  C93  H931  single    0.970  0.020  1.090
 R55  C93  H932  single    0.970  0.020  1.090
 R55  C94  C97   single    1.530  0.020  1.530
 R55  C94  C98   single    1.527  0.020  1.527
 R55  C94  C95   single    1.533  0.020  1.533
 R55  C97  H971  single    0.970  0.020  1.090
 R55  C97  H972  single    0.970  0.020  1.090
 R55  C97  H973  single    0.970  0.020  1.090
 R55  C98  H981  single    0.970  0.020  1.090
 R55  C98  H982  single    0.970  0.020  1.090
 R55  C98  H983  single    0.970  0.020  1.090
 R55  C95  C96   single    1.519  0.020  1.519
 R55  C95  H951  single    0.970  0.020  1.090
 R55  C95  H952  single    0.970  0.020  1.090
 R55  C96  H961  single    0.970  0.020  1.090
 R55  C96  H962  single    0.970  0.020  1.090

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
 R55  N23   C21  C14   116.07  3.000
 R55  N23   C21  O22   123.79  3.000
 R55  C14   C21  O22   120.15  3.000
 R55  C15   C14  C13   117.99  3.000
 R55  C15   C14  C21   123.18  3.000
 R55  C13   C14  C21   118.74  3.000
 R55  H13   C13  C12   120.06  3.000
 R55  H13   C13  C14   121.19  3.000
 R55  C12   C13  C14   118.75  3.000
 R55  H12   C12  N11   116.59  3.000
 R55  H12   C12  C13   119.93  3.000
 R55  N11   C12  C13   123.47  3.000
 R55  C16   N11  C12   117.57  3.000
 R55  H16   C16  C15   119.72  3.000
 R55  H16   C16  N11   116.72  3.000
 R55  C15   C16  N11   123.56  3.000
 R55  H15   C15  C16   118.75  3.000
 R55  H15   C15  C14   122.58  3.000
 R55  C16   C15  C14   118.64  3.000
 R55  H23   N23  C31   117.70  3.000
 R55  H23   N23  C21   118.83  3.000
 R55  C31   N23  C21   123.10  3.000
 R55  H31   C31  C37   107.02  3.000
 R55  H31   C31  C32   108.87  3.000
 R55  C37   C31  C32   113.26  3.000
 R55  H31   C31  N23   106.16  3.000
 R55  C37   C31  N23   113.11  3.000
 R55  C32   C31  N23   108.12  3.000
 R55  H322  C32  H321  106.70  3.000
 R55  H322  C32  N33   107.39  3.000
 R55  H321  C32  N33   113.52  3.000
 R55  H322  C32  C31   108.96  3.000
 R55  H321  C32  C31   107.15  3.000
 R55  N33   C32  C31   112.88  3.000
 R55  H33   N33  C34   110.43  3.000
 R55  H33   N33  C32   108.71  3.000
 R55  C34   N33  C32   116.22  3.000
 R55  H342  C34  H341  105.91  3.000
 R55  H342  C34  C35   108.03  3.000
 R55  H341  C34  C35   110.86  3.000
 R55  H342  C34  N33   108.18  3.000
 R55  H341  C34  N33   112.86  3.000
 R55  C35   C34  N33   110.73  3.000
 R55  H352  C35  H351  106.54  3.000
 R55  H352  C35  C36   109.12  3.000
 R55  H351  C35  C36   108.04  3.000
 R55  H352  C35  C34   107.49  3.000
 R55  H351  C35  C34   109.25  3.000
 R55  C36   C35  C34   116.01  3.000
 R55  H362  C36  H361  106.41  3.000
 R55  H362  C36  C37   108.62  3.000
 R55  H361  C36  C37   108.17  3.000
 R55  H362  C36  C35   107.95  3.000
 R55  H361  C36  C35   109.60  3.000
 R55  C37   C36  C35   115.70  3.000
 R55  H37   C37  N41   107.67  3.000
 R55  H37   C37  C36   110.15  3.000
 R55  N41   C37  C36   108.47  3.000
 R55  H37   C37  C31   109.27  3.000
 R55  N41   C37  C31   110.97  3.000
 R55  C36   C37  C31   110.28  3.000
 R55  H41   N41  C42   119.33  3.000
 R55  H41   N41  C37   117.41  3.000
 R55  C42   N41  C37   122.97  3.000
 R55  C51   C42  O43   120.42  3.000
 R55  C51   C42  N41   116.58  3.000
 R55  O43   C42  N41   123.00  3.000
 R55  C56   C51  C52   119.16  3.000
 R55  C56   C51  C42   122.70  3.000
 R55  C52   C51  C42   118.04  3.000
 R55  H52   C52  C53   119.62  3.000
 R55  H52   C52  C51   119.92  3.000
 R55  C53   C52  C51   120.47  3.000
 R55  H53   C53  C54   120.10  3.000
 R55  H53   C53  C52   119.57  3.000
 R55  C54   C53  C52   120.33  3.000
 R55  H56   C56  C55   118.20  3.000
 R55  H56   C56  C51   121.41  3.000
 R55  C55   C56  C51   120.37  3.000
 R55  H55   C55  C54   120.54  3.000
 R55  H55   C55  C56   119.05  3.000
 R55  C54   C55  C56   120.38  3.000
 R55  C61   C54  C55   121.05  3.000
 R55  C61   C54  C53   119.58  3.000
 R55  C55   C54  C53   119.27  3.000
 R55  C71   C61  O62   120.59  3.000
 R55  C71   C61  C54   118.84  3.000
 R55  O62   C61  C54   120.51  3.000
 R55  C76   C71  C72   119.91  3.000
 R55  C76   C71  C61   118.41  3.000
 R55  C72   C71  C61   121.65  3.000
 R55  C73   C72  O99   123.00  3.000
 R55  C73   C72  C71   118.64  3.000
 R55  O99   C72  C71   118.33  3.000
 R55  H99   O99  C72   110.28  3.000
 R55  H73   C73  C74   119.16  3.000
 R55  H73   C73  C72   119.97  3.000
 R55  C74   C73  C72   120.85  3.000
 R55  H74   C74  C75   120.89  3.000
 R55  H74   C74  C73   117.61  3.000
 R55  C75   C74  C73   121.50  3.000
 R55  N91   C75  C76   119.91  3.000
 R55  N91   C75  C74   123.07  3.000
 R55  C76   C75  C74   117.01  3.000
 R55  H76   C76  C75   119.61  3.000
 R55  H76   C76  C71   118.27  3.000
 R55  C75   C76  C71   122.06  3.000
 R55  C96   N91  C92   112.60  3.000
 R55  C96   N91  C75   115.44  3.000
 R55  C92   N91  C75   116.51  3.000
 R55  H922  C92  H921  106.43  3.000
 R55  H922  C92  C93   110.10  3.000
 R55  H921  C92  C93   108.61  3.000
 R55  H922  C92  N91   111.97  3.000
 R55  H921  C92  N91   108.65  3.000
 R55  C93   C92  N91   110.92  3.000
 R55  H932  C93  H931  106.95  3.000
 R55  H932  C93  C94   110.31  3.000
 R55  H931  C93  C94   108.85  3.000
 R55  H932  C93  C92   108.63  3.000
 R55  H931  C93  C92   108.50  3.000
 R55  C94   C93  C92   113.39  3.000
 R55  C95   C94  C98   109.36  3.000
 R55  C95   C94  C97   110.74  3.000
 R55  C98   C94  C97   108.88  3.000
 R55  C95   C94  C93   107.29  3.000
 R55  C98   C94  C93   109.53  3.000
 R55  C97   C94  C93   111.02  3.000
 R55  H973  C97  H972  107.30  3.000
 R55  H973  C97  H971  107.71  3.000
 R55  H972  C97  H971  107.33  3.000
 R55  H973  C97  C94   110.91  3.000
 R55  H972  C97  C94   112.86  3.000
 R55  H971  C97  C94   110.51  3.000
 R55  H983  C98  H982  107.72  3.000
 R55  H983  C98  H981  107.67  3.000
 R55  H982  C98  H981  107.72  3.000
 R55  H983  C98  C94   111.12  3.000
 R55  H982  C98  C94   111.16  3.000
 R55  H981  C98  C94   111.29  3.000
 R55  H952  C95  H951  106.90  3.000
 R55  H952  C95  C96   108.44  3.000
 R55  H951  C95  C96   109.00  3.000
 R55  H952  C95  C94   108.95  3.000
 R55  H951  C95  C94   110.22  3.000
 R55  C96   C95  C94   113.13  3.000
 R55  H962  C96  H961  106.39  3.000
 R55  H962  C96  C95   110.55  3.000
 R55  H961  C96  C95   108.65  3.000
 R55  H962  C96  N91   110.58  3.000
 R55  H961  C96  N91   109.43  3.000
 R55  C95   C96  N91   111.11  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
 R55  CONST_01  N11   C12  C13  C14     0.00   0.0  0
 R55  CONST_02  N11   C16  C15  C14     0.00   0.0  0
 R55  CONST_03  C16   C15  C14  C13     0.00   0.0  0
 R55  CONST_04  C16   N11  C12  C13     0.00   0.0  0
 R55  CONST_05  C15   C14  C13  C12     0.00   0.0  0
 R55  CONST_06  C15   C16  N11  C12     0.00   0.0  0
 R55  CONST_07  C54   C53  C52  C51     0.00   0.0  0
 R55  CONST_08  C54   C55  C56  C51     0.00   0.0  0
 R55  CONST_09  C55   C56  C51  C52     0.00   0.0  0
 R55  CONST_10  C55   C54  C53  C52     0.00   0.0  0
 R55  CONST_11  C56   C51  C52  C53     0.00   0.0  0
 R55  CONST_12  C56   C55  C54  C53     0.00   0.0  0
 R55  CONST_13  C74   C73  C72  C71     0.00   0.0  0
 R55  CONST_14  C74   C75  C76  C71     0.00   0.0  0
 R55  CONST_15  C75   C76  C71  C72     0.00   0.0  0
 R55  CONST_16  C75   C74  C73  C72     0.00   0.0  0
 R55  CONST_17  C76   C71  C72  C73     0.00   0.0  0
 R55  CONST_18  C76   C75  C74  C73     0.00   0.0  0
 R55  CONST_19  N91   C75  C76  C71   180.00   0.0  0
 R55  CONST_20  N91   C75  C74  C73   180.00   0.0  0
 R55  CONST_21  C12   C13  C14  C21   180.00   0.0  0
 R55  CONST_22  C16   C15  C14  C21   180.00   0.0  0
 R55  CONST_23  C53   C52  C51  C42   180.00   0.0  0
 R55  CONST_24  C55   C56  C51  C42   180.00   0.0  0
 R55  CONST_25  C61   C54  C53  C52   180.00   0.0  0
 R55  CONST_26  C61   C54  C55  C56   180.00   0.0  0
 R55  CONST_27  C73   C72  C71  C61   180.00   0.0  0
 R55  CONST_28  C75   C76  C71  C61   180.00   0.0  0
 R55  CONST_29  C76   C71  C72  O99   180.00   0.0  0
 R55  CONST_30  C74   C73  C72  O99   180.00   0.0  0
 R55  CONST_31  H12   C12  C13  C14   180.00   0.0  0
 R55  CONST_32  H16   C16  C15  C14   180.00   0.0  0
 R55  CONST_33  H15   C15  C14  C13   180.00   0.0  0
 R55  CONST_34  H13   C13  C12  N11   180.00   0.0  0
 R55  CONST_35  H53   C53  C52  C51   180.00   0.0  0
 R55  CONST_36  H55   C55  C56  C51   180.00   0.0  0
 R55  CONST_37  H56   C56  C51  C52   180.00   0.0  0
 R55  CONST_38  H52   C52  C51  C56   180.00   0.0  0
 R55  CONST_39  H73   C73  C72  C71   180.00   0.0  0
 R55  CONST_40  H76   C76  C71  C72   180.00   0.0  0
 R55  CONST_41  H74   C74  C73  C72   180.00   0.0  0
 R55  CONST_42  C31   N23  C21  C14   180.00   0.0  0
 R55  CONST_43  C51   C42  N41  C37   180.00   0.0  0
 R55  CONST_44  C31   N23  C21  O22     0.00   0.0  0
 R55  CONST_45  O43   C42  N41  C37     0.00   0.0  0
 R55  CONST_46  H23   N23  C21  C14     0.00   0.0  0
 R55  CONST_47  H41   N41  C42  C51     0.00   0.0  0
 R55  Var_01    C92   N91  C75  C74    11.32  30.0  2
 R55  Var_02    C93   C92  N91  C75   166.55  30.0  1
 R55  Var_03    C95   C96  N91  C75  -165.94  30.0  1
 R55  Var_04    C94   C93  C92  N91    55.76  30.0  1
 R55  Var_05    C94   C95  C96  N91   -55.55  30.0  1
 R55  Var_06    C95   C94  C93  C92   -52.37  30.0  1
 R55  Var_07    C96   C95  C94  C93    52.23  30.0  1
 R55  Var_08    C71   C61  C54  C53   156.14  30.0  2
 R55  Var_09    C72   C71  C61  C54   -51.42  30.0  2
 R55  Var_10    C13   C14  C21  O22    28.81  30.0  2
 R55  Var_11    C52   C51  C42  N41  -156.80  30.0  2
 R55  Var_12    H971  C97  C94  C93   179.78  30.0  3
 R55  Var_13    H981  C98  C94  C93   -61.50  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
 R55  chir_01  C31  N23  C32  C37  positiv
 R55  chir_02  C37  N41  C36  C31  positiv

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
 R55  plan-1  C21  0.020
 R55  plan-1  C14  0.020
 R55  plan-1  C13  0.020
 R55  plan-1  C12  0.020
 R55  plan-1  N11  0.020
 R55  plan-1  C16  0.020
 R55  plan-1  C15  0.020
 R55  plan-1  H13  0.020
 R55  plan-1  H12  0.020
 R55  plan-1  H16  0.020
 R55  plan-1  H15  0.020
 R55  plan-2  C42  0.020
 R55  plan-2  C51  0.020
 R55  plan-2  C52  0.020
 R55  plan-2  C53  0.020
 R55  plan-2  C56  0.020
 R55  plan-2  C55  0.020
 R55  plan-2  C54  0.020
 R55  plan-2  C61  0.020
 R55  plan-2  H52  0.020
 R55  plan-2  H53  0.020
 R55  plan-2  H56  0.020
 R55  plan-2  H55  0.020
 R55  plan-3  C61  0.020
 R55  plan-3  C71  0.020
 R55  plan-3  C72  0.020
 R55  plan-3  O99  0.020
 R55  plan-3  C73  0.020
 R55  plan-3  C74  0.020
 R55  plan-3  C75  0.020
 R55  plan-3  C76  0.020
 R55  plan-3  N91  0.020
 R55  plan-3  H73  0.020
 R55  plan-3  H74  0.020
 R55  plan-3  H76  0.020
 R55  plan-4  O22  0.020
 R55  plan-4  C21  0.020
 R55  plan-4  C14  0.020
 R55  plan-4  N23  0.020
 R55  plan-4  C31  0.020
 R55  plan-4  H23  0.020
 R55  plan-5  C37  0.020
 R55  plan-5  N41  0.020
 R55  plan-5  C42  0.020
 R55  plan-5  O43  0.020
 R55  plan-5  C51  0.020
 R55  plan-5  H41  0.020
 R55  plan-6  C54  0.020
 R55  plan-6  C61  0.020
 R55  plan-6  O62  0.020
 R55  plan-6  C71  0.020

