# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 24 04:48:55 2020
#   Inital geometry file: a 207 line input string
#   Ligand name: N-[(2R)-1-{[(2S,3S)-5-{[(2R)-1-{[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino}-3-chloro-1-oxopropan-2-yl]amino}-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@H](CCl)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)c2ccccn2)C(C)C)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
 RSY  RSY  N-[(2R)-1-{[(2S,3S)-5-{[(2R)-1-{[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino}-3-chloro-1-oxopropan-2-yl]amino}-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide  peptide  87  44  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RSY
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
 RSY  C39   C   CR6   0   0.118  -3.7114  -3.9559   0.2024
 RSY  C43   C   CR16  0  -0.061  -3.9514  -4.9515  -1.8353
 RSY  C42   C   CR16  0  -0.318  -3.8279  -6.2215  -1.2862
 RSY  C37   C   C     0   0.549  -3.6482  -2.6827   1.0007
 RSY  C41   C   CR16  0  -0.146  -3.6362  -6.3326   0.0812
 RSY  C40   C   CR16  0  -0.301  -3.5761  -5.1772   0.8462
 RSY  O38   O   O     0  -0.481  -3.4516  -2.7055   2.2074
 RSY  N44   N   N     0  -0.437  -3.8953  -3.8461  -1.1093
 RSY  N36   N   NH1   0  -0.643  -3.8238  -1.5747   0.2727
 RSY  C32   C   CH1   0  -0.219  -3.7708  -0.2405   0.8041
 RSY  C33   C   CH1   0  -0.224  -5.1702   0.4010   0.9453
 RSY  C34   C   CH3   0  -0.665  -5.8393   0.6406  -0.4028
 RSY  C35   C   CH3   0  -0.658  -6.0583  -0.4346   1.8588
 RSY  C30   C   C     0   0.575  -2.8741   0.6106  -0.0925
 RSY  O31   O   O     0  -0.482  -2.5903   0.2704  -1.2297
 RSY  N29   N   NH1   0  -0.645  -2.4564   1.7575   0.4697
 RSY  C21   C   CH1   0  -0.092  -1.7396   2.7984  -0.2396
 RSY  C22   C   CH2   0  -0.539  -2.4018   4.1563   0.0161
 RSY  C23   C   CR6   0   0.156  -3.8429   4.1829  -0.4083
 RSY  C28   C   CR16  0  -0.303  -4.1821   4.2436  -1.7590
 RSY  C24   C   CR16  0  -0.325  -4.8694   4.1269   0.5297
 RSY  C27   C   CR16  0  -0.240  -5.5103   4.2526  -2.1606
 RSY  C25   C   CR16  0  -0.232  -6.2007   4.1333   0.1334
 RSY  C26   C   CR16  0  -0.268  -6.5258   4.1982  -1.2138
 RSY  C19   C   CH1   0   0.047  -0.2532   2.8221   0.1407
 RSY  O20   O   OH1   0  -0.660  -0.0634   3.0786   1.5131
 RSY  C18   C   CH2   0  -0.629   0.4653   1.5473  -0.2850
 RSY  C16   C   C     0   0.583   1.9509   1.6499  -0.0148
 RSY  O17   O   O     0  -0.491   2.6038   2.6210  -0.3621
 RSY  C10   C   C     0   0.575   4.5150  -0.7333   0.3147
 RSY  N15   N   NH1   0  -0.625   2.4878   0.5846   0.6123
 RSY  C12   C   CH1   0  -0.238   3.8723   0.4880   0.9716
 RSY  C13   C   CH2   0  -0.441   4.0559   0.3358   2.4785
 RSY  N09   N   NH1   0  -0.629   5.7711  -0.5471  -0.1103
 RSY  C05   C   CH1   0  -0.208   6.6072  -1.6496  -0.5038
 RSY  C06   C   C     0   0.527   6.9132  -2.5305   0.7141
 RSY  O07   O   O     0  -0.477   6.8337  -2.1020   1.8534
 RSY  C04   C   CH2   0  -0.447   7.9110  -1.1332  -1.1167
 RSY  C02   C   CH1   0  -0.234   7.7303  -0.2229  -2.3348
 RSY  C01   C   CH3   0  -0.652   9.0985   0.2259  -2.8379
 RSY  C03   C   CH3   0  -0.664   6.9417  -0.9038  -3.4477
 RSY  N08   N   NH2   0  -0.800   7.3007  -3.7747   0.4101
 RSY  H43   H   HCR6  0   0.273  -4.0997  -4.8259  -2.9014
 RSY  H42   H   HCR6  0   0.280  -3.8825  -7.0948  -1.9209
 RSY  H41   H   HCR6  0   0.281  -3.5340  -7.3034   0.5474
 RSY  H40   H   HCR6  0   0.276  -3.4299  -5.2230   1.9157
 RSY  HN36  H   HNH1  0   0.399  -3.9243  -1.6986  -0.7249
 RSY  H32   H   HCH1  0   0.286  -3.3227  -0.2985   1.7993
 RSY  H33   H   HCH1  0   0.238  -5.0213   1.3746   1.4230
 RSY  H34   H   HCH3  0   0.218  -5.9368  -0.2859  -0.9731
 RSY  H34A  H   HCH3  0   0.233  -6.8431   1.0394  -0.2564
 RSY  H34B  H   HCH3  0   0.243  -5.2983   1.3666  -1.0111
 RSY  H35   H   HCH3  0   0.231  -5.5798  -0.6367   2.8175
 RSY  H35A  H   HCH3  0   0.236  -6.9934   0.0912   2.0554
 RSY  H35B  H   HCH3  0   0.221  -6.3127  -1.3916   1.4009
 RSY  HN29  H   HNH1  0   0.400  -2.7636   1.9630   1.4082
 RSY  H21   H   HCH1  0   0.267  -1.8064   2.5716  -1.3057
 RSY  H22   H   HCH2  0   0.256  -2.3166   4.4107   1.0757
 RSY  H22A  H   HCH2  0   0.262  -1.8360   4.9132  -0.5328
 RSY  H28   H   HCR6  0   0.246  -3.3978   4.2915  -2.5060
 RSY  H24   H   HCR6  0   0.246  -4.6290   4.0863   1.5863
 RSY  H27   H   HCR6  0   0.252  -5.7522   4.3067  -3.2145
 RSY  H25   H   HCR6  0   0.252  -6.9827   4.0865   0.8803
 RSY  H26   H   HCR6  0   0.251  -7.5626   4.2070  -1.5246
 RSY  H19   H   HCH1  0   0.247   0.1981   3.6659  -0.3888
 RSY  HO20  H   HOH1  0   0.443  -0.3006   2.2900   2.0130
 RSY  H18   H   HCH2  0   0.284   0.3308   1.3899  -1.3586
 RSY  H18A  H   HCH2  0   0.261   0.0310   0.6777   0.2156
 RSY  HN15  H   HNH1  0   0.404   1.8908  -0.1931   0.8462
 RSY  H12   H   HCH1  0   0.301   4.3695   1.4008   0.6433
 RSY  H13   H   HCH2  0   0.295   3.5317  -0.5418   2.8534
 RSY  H13A  H   HCH2  0   0.300   5.1105   0.2507   2.7323
 RSY  HN09  H   HNH1  0   0.409   6.2135   0.3401   0.0729
 RSY  H05   H   HCH1  0   0.282   6.0754  -2.2524  -1.2449
 RSY  H04   H   HCH2  0   0.248   8.5174  -1.9953  -1.4089
 RSY  H04A  H   HCH2  0   0.250   8.4817  -0.6018  -0.3476
 RSY  H02   H   HCH1  0   0.224   7.1812   0.6729  -2.0250
 RSY  H01   H   HCH3  0   0.231   8.9993   0.9320  -3.6630
 RSY  H01A  H   HCH3  0   0.227   9.6743   0.7134  -2.0495
 RSY  H01B  H   HCH3  0   0.216   9.6822  -0.6249  -3.1981
 RSY  H03   H   HCH3  0   0.218   7.4277  -1.8327  -3.7552
 RSY  H03A  H   HCH3  0   0.231   5.9217  -1.1444  -3.1452
 RSY  H03B  H   HCH3  0   0.234   6.8734  -0.2583  -4.3244
 RSY  HN08  H   HNH2  0   0.409   7.3364  -4.1062  -0.5387
 RSY  HN0A  H   HNH2  0   0.405   7.5839  -4.4158   1.1336
 RSY  O11   O   O     0  -0.478   3.9203  -1.7945   0.2291
 RSY  CL14  CL  CL    0  -0.146   3.3964   1.7607   3.3356

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
 RSY  C02   C01   single    1.525  0.020  1.525
 RSY  C01   H01   single    0.970  0.020  1.090
 RSY  C01   H01A  single    0.970  0.020  1.090
 RSY  C01   H01B  single    0.970  0.020  1.090
 RSY  C04   C02   single    1.531  0.020  1.531
 RSY  C02   C03   single    1.524  0.020  1.524
 RSY  C02   H02   single    0.970  0.020  1.090
 RSY  C03   H03   single    0.970  0.020  1.090
 RSY  C03   H03A  single    0.970  0.020  1.090
 RSY  C03   H03B  single    0.970  0.020  1.090
 RSY  C05   C04   single    1.531  0.020  1.531
 RSY  C04   H04   single    0.970  0.020  1.090
 RSY  C04   H04A  single    0.970  0.020  1.090
 RSY  C06   C05   single    1.534  0.020  1.534
 RSY  C05   N09   single    1.439  0.020  1.439
 RSY  C05   H05   single    0.970  0.020  1.090
 RSY  N08   C06   single    1.338  0.020  1.338
 RSY  O07   C06   double    1.220  0.020  1.220
 RSY  N08   HN08  single    0.860  0.020  1.020
 RSY  N08   HN0A  single    0.860  0.020  1.020
 RSY  C10   N09   single    1.339  0.020  1.339
 RSY  N09   HN09  single    0.860  0.020  1.020
 RSY  O11   C10   double    1.219  0.020  1.219
 RSY  C10   C12   single    1.528  0.020  1.528
 RSY  C12   N15   single    1.434  0.020  1.434
 RSY  C12   C13   single    1.526  0.020  1.526
 RSY  C12   H12   single    0.970  0.020  1.090
 RSY  CL14  C13   single    1.789  0.020  1.789
 RSY  C13   H13   single    0.970  0.020  1.090
 RSY  C13   H13A  single    0.970  0.020  1.090
 RSY  N15   C16   single    1.348  0.020  1.348
 RSY  N15   HN15  single    0.860  0.020  1.020
 RSY  C16   O17   double    1.221  0.020  1.221
 RSY  C16   C18   single    1.513  0.020  1.513
 RSY  C19   C18   single    1.524  0.020  1.524
 RSY  C18   H18   single    0.970  0.020  1.090
 RSY  C18   H18A  single    0.970  0.020  1.090
 RSY  C21   C19   single    1.535  0.020  1.535
 RSY  C19   O20   single    1.409  0.020  1.409
 RSY  C19   H19   single    0.970  0.020  1.090
 RSY  O20   HO20  single    0.850  0.020  0.980
 RSY  C22   C21   single    1.532  0.020  1.532
 RSY  C21   N29   single    1.449  0.020  1.449
 RSY  C21   H21   single    0.970  0.020  1.090
 RSY  C23   C22   single    1.503  0.020  1.503
 RSY  C22   H22   single    0.970  0.020  1.090
 RSY  C22   H22A  single    0.970  0.020  1.090
 RSY  C28   C23   aromatic  1.394  0.020  1.394
 RSY  C24   C23   aromatic  1.392  0.020  1.392
 RSY  C25   C24   aromatic  1.389  0.020  1.389
 RSY  C24   H24   single    0.930  0.020  1.080
 RSY  C26   C25   aromatic  1.387  0.020  1.387
 RSY  C25   H25   single    0.930  0.020  1.080
 RSY  C26   C27   aromatic  1.389  0.020  1.389
 RSY  C26   H26   single    0.930  0.020  1.080
 RSY  C27   C28   aromatic  1.388  0.020  1.388
 RSY  C27   H27   single    0.930  0.020  1.080
 RSY  C28   H28   single    0.930  0.020  1.080
 RSY  N29   C30   single    1.344  0.020  1.344
 RSY  N29   HN29  single    0.860  0.020  1.020
 RSY  C30   O31   double    1.221  0.020  1.221
 RSY  C30   C32   single    1.527  0.020  1.527
 RSY  C33   C32   single    1.546  0.020  1.546
 RSY  C32   N36   single    1.437  0.020  1.437
 RSY  C32   H32   single    0.970  0.020  1.090
 RSY  C34   C33   single    1.524  0.020  1.524
 RSY  C33   C35   single    1.524  0.020  1.524
 RSY  C33   H33   single    0.970  0.020  1.090
 RSY  C34   H34   single    0.970  0.020  1.090
 RSY  C34   H34A  single    0.970  0.020  1.090
 RSY  C34   H34B  single    0.970  0.020  1.090
 RSY  C35   H35   single    0.970  0.020  1.090
 RSY  C35   H35A  single    0.970  0.020  1.090
 RSY  C35   H35B  single    0.970  0.020  1.090
 RSY  N36   C37   single    1.337  0.020  1.337
 RSY  N36   HN36  single    0.860  0.020  1.020
 RSY  O38   C37   double    1.223  0.020  1.223
 RSY  C37   C39   single    1.504  0.020  1.504
 RSY  C39   N44   aromatic  1.329  0.020  1.329
 RSY  C39   C40   aromatic  1.387  0.020  1.387
 RSY  C40   C41   aromatic  1.387  0.020  1.387
 RSY  C40   H40   single    0.930  0.020  1.080
 RSY  C41   C42   aromatic  1.385  0.020  1.385
 RSY  C41   H41   single    0.930  0.020  1.080
 RSY  C43   C42   aromatic  1.389  0.020  1.389
 RSY  C42   H42   single    0.930  0.020  1.080
 RSY  N44   C43   aromatic  1.324  0.020  1.324
 RSY  C43   H43   single    0.930  0.020  1.080

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
 RSY  N44   C39  C40   122.97  3.000
 RSY  C40   C39  C37   119.66  3.000
 RSY  N44   C39  C37   117.36  3.000
 RSY  H43   C43  N44   116.66  3.000
 RSY  H43   C43  C42   120.46  3.000
 RSY  N44   C43  C42   122.88  3.000
 RSY  H42   C42  C41   121.45  3.000
 RSY  H42   C42  C43   120.14  3.000
 RSY  C41   C42  C43   118.41  3.000
 RSY  N36   C37  O38   125.01  3.000
 RSY  O38   C37  C39   120.98  3.000
 RSY  N36   C37  C39   114.01  3.000
 RSY  H41   C41  C40   120.39  3.000
 RSY  H41   C41  C42   120.69  3.000
 RSY  C40   C41  C42   118.92  3.000
 RSY  H40   C40  C41   121.10  3.000
 RSY  H40   C40  C39   120.66  3.000
 RSY  C41   C40  C39   118.25  3.000
 RSY  C43   N44  C39   118.57  3.000
 RSY  HN36  N36  C32   118.86  3.000
 RSY  HN36  N36  C37   116.68  3.000
 RSY  C32   N36  C37   124.27  3.000
 RSY  H32   C32  C30   108.87  3.000
 RSY  H32   C32  C33   108.06  3.000
 RSY  C30   C32  C33   110.72  3.000
 RSY  H32   C32  N36   107.61  3.000
 RSY  C33   C32  N36   112.69  3.000
 RSY  C30   C32  N36   108.78  3.000
 RSY  H33   C33  C35   107.79  3.000
 RSY  H33   C33  C34   107.81  3.000
 RSY  C35   C33  C34   111.14  3.000
 RSY  H33   C33  C32   106.61  3.000
 RSY  C35   C33  C32   110.78  3.000
 RSY  C34   C33  C32   112.45  3.000
 RSY  H34B  C34  H34A  106.75  3.000
 RSY  H34B  C34  H34   108.52  3.000
 RSY  H34A  C34  H34   107.35  3.000
 RSY  H34B  C34  C33   112.35  3.000
 RSY  H34A  C34  C33   110.06  3.000
 RSY  H34   C34  C33   111.57  3.000
 RSY  H35B  C35  H35A  107.37  3.000
 RSY  H35B  C35  H35   107.98  3.000
 RSY  H35A  C35  H35   107.89  3.000
 RSY  H35B  C35  C33   111.43  3.000
 RSY  H35A  C35  C33   110.09  3.000
 RSY  H35   C35  C33   111.90  3.000
 RSY  N29   C30  O31   123.74  3.000
 RSY  O31   C30  C32   121.88  3.000
 RSY  N29   C30  C32   114.37  3.000
 RSY  HN29  N29  C21   117.36  3.000
 RSY  HN29  N29  C30   117.93  3.000
 RSY  C21   N29  C30   124.20  3.000
 RSY  H21   C21  C19   107.72  3.000
 RSY  H21   C21  C22   108.70  3.000
 RSY  C19   C21  C22   111.32  3.000
 RSY  H21   C21  N29   107.36  3.000
 RSY  C22   C21  N29   109.95  3.000
 RSY  C19   C21  N29   111.65  3.000
 RSY  H22A  C22  H22   106.58  3.000
 RSY  H22A  C22  C23   110.03  3.000
 RSY  H22   C22  C23   110.15  3.000
 RSY  H22A  C22  C21   107.83  3.000
 RSY  H22   C22  C21   109.53  3.000
 RSY  C23   C22  C21   112.52  3.000
 RSY  C24   C23  C28   118.38  3.000
 RSY  C24   C23  C22   121.09  3.000
 RSY  C28   C23  C22   120.52  3.000
 RSY  H28   C28  C27   119.52  3.000
 RSY  H28   C28  C23   119.57  3.000
 RSY  C27   C28  C23   120.91  3.000
 RSY  H24   C24  C25   119.39  3.000
 RSY  H24   C24  C23   119.65  3.000
 RSY  C25   C24  C23   120.96  3.000
 RSY  H27   C27  C26   120.14  3.000
 RSY  H27   C27  C28   119.73  3.000
 RSY  C26   C27  C28   120.14  3.000
 RSY  H25   C25  C26   120.18  3.000
 RSY  H25   C25  C24   119.69  3.000
 RSY  C26   C25  C24   120.12  3.000
 RSY  H26   C26  C25   120.24  3.000
 RSY  H26   C26  C27   120.27  3.000
 RSY  C25   C26  C27   119.49  3.000
 RSY  H19   C19  C18   108.40  3.000
 RSY  H19   C19  O20   105.99  3.000
 RSY  C18   C19  O20   111.15  3.000
 RSY  H19   C19  C21   106.96  3.000
 RSY  O20   C19  C21   112.00  3.000
 RSY  C18   C19  C21   111.99  3.000
 RSY  HO20  O20  C19   108.85  3.000
 RSY  H18A  C18  H18   106.63  3.000
 RSY  H18A  C18  C16   111.23  3.000
 RSY  H18   C18  C16   107.81  3.000
 RSY  H18A  C18  C19   110.49  3.000
 RSY  H18   C18  C19   109.68  3.000
 RSY  C16   C18  C19   110.86  3.000
 RSY  N15   C16  O17   123.24  3.000
 RSY  O17   C16  C18   121.88  3.000
 RSY  N15   C16  C18   114.86  3.000
 RSY  N09   C10  C12   114.82  3.000
 RSY  C12   C10  O11   121.36  3.000
 RSY  N09   C10  O11   123.79  3.000
 RSY  HN15  N15  C12   117.50  3.000
 RSY  HN15  N15  C16   118.81  3.000
 RSY  C12   N15  C16   123.68  3.000
 RSY  H12   C12  C13   109.04  3.000
 RSY  H12   C12  N15   107.97  3.000
 RSY  C13   C12  N15   111.74  3.000
 RSY  H12   C12  C10   110.35  3.000
 RSY  C13   C12  C10   107.11  3.000
 RSY  N15   C12  C10   110.63  3.000
 RSY  H13A  C13  H13   108.86  3.000
 RSY  H13A  C13  C12   110.78  3.000
 RSY  H13   C13  C12   111.26  3.000
 RSY  H13A  C13  CL14  107.93  3.000
 RSY  H13   C13  CL14  107.43  3.000
 RSY  C12   C13  CL14  110.45  3.000
 RSY  HN09  N09  C05   117.98  3.000
 RSY  HN09  N09  C10   118.44  3.000
 RSY  C05   N09  C10   121.70  3.000
 RSY  H05   C05  C04   109.20  3.000
 RSY  H05   C05  C06   108.58  3.000
 RSY  C04   C05  C06   109.99  3.000
 RSY  H05   C05  N09   108.98  3.000
 RSY  C06   C05  N09   109.81  3.000
 RSY  C04   C05  N09   110.25  3.000
 RSY  N08   C06  O07   123.89  3.000
 RSY  O07   C06  C05   121.79  3.000
 RSY  N08   C06  C05   114.29  3.000
 RSY  H04A  C04  H04   106.33  3.000
 RSY  H04A  C04  C02   109.37  3.000
 RSY  H04   C04  C02   108.75  3.000
 RSY  H04A  C04  C05   109.05  3.000
 RSY  H04   C04  C05   108.26  3.000
 RSY  C02   C04  C05   114.75  3.000
 RSY  H02   C02  C03   108.20  3.000
 RSY  H02   C02  C01   107.60  3.000
 RSY  C03   C02  C01   110.77  3.000
 RSY  H02   C02  C04   108.69  3.000
 RSY  C03   C02  C04   112.10  3.000
 RSY  C01   C02  C04   109.35  3.000
 RSY  H01B  C01  H01A  107.71  3.000
 RSY  H01B  C01  H01   107.66  3.000
 RSY  H01A  C01  H01   107.78  3.000
 RSY  H01B  C01  C02   111.02  3.000
 RSY  H01A  C01  C02   111.50  3.000
 RSY  H01   C01  C02   111.00  3.000
 RSY  H03B  C03  H03A  107.15  3.000
 RSY  H03B  C03  H03   107.74  3.000
 RSY  H03A  C03  H03   107.85  3.000
 RSY  H03B  C03  C02   110.78  3.000
 RSY  H03A  C03  C02   112.32  3.000
 RSY  H03   C03  C02   110.80  3.000
 RSY  HN0A  N08  HN08  117.25  3.000
 RSY  HN0A  N08  C06   120.67  3.000
 RSY  HN08  N08  C06   122.07  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
 RSY  CONST_01  C42   C43  N44  C39     0.00   0.0  0
 RSY  CONST_02  C42   C41  C40  C39     0.00   0.0  0
 RSY  CONST_03  C40   C41  C42  C43     0.00   0.0  0
 RSY  CONST_04  C40   C39  N44  C43     0.00   0.0  0
 RSY  CONST_05  N44   C39  C40  C41     0.00   0.0  0
 RSY  CONST_06  N44   C43  C42  C41     0.00   0.0  0
 RSY  CONST_07  C26   C27  C28  C23     0.00   0.0  0
 RSY  CONST_08  C26   C25  C24  C23     0.00   0.0  0
 RSY  CONST_09  C25   C24  C23  C28     0.00   0.0  0
 RSY  CONST_10  C25   C26  C27  C28     0.00   0.0  0
 RSY  CONST_11  C27   C28  C23  C24     0.00   0.0  0
 RSY  CONST_12  C27   C26  C25  C24     0.00   0.0  0
 RSY  CONST_13  C37   C39  N44  C43   180.00   0.0  0
 RSY  CONST_14  C41   C40  C39  C37   180.00   0.0  0
 RSY  CONST_15  C27   C28  C23  C22   180.00   0.0  0
 RSY  CONST_16  C25   C24  C23  C22   180.00   0.0  0
 RSY  CONST_17  H43   C43  N44  C39   180.00   0.0  0
 RSY  CONST_18  H41   C41  C40  C39   180.00   0.0  0
 RSY  CONST_19  H40   C40  C41  C42   180.00   0.0  0
 RSY  CONST_20  H42   C42  C41  C40   180.00   0.0  0
 RSY  CONST_21  H27   C27  C28  C23   180.00   0.0  0
 RSY  CONST_22  H25   C25  C24  C23   180.00   0.0  0
 RSY  CONST_23  H24   C24  C23  C28   180.00   0.0  0
 RSY  CONST_24  H26   C26  C27  C28   180.00   0.0  0
 RSY  CONST_25  H28   C28  C23  C24   180.00   0.0  0
 RSY  CONST_26  C32   N36  C37  C39   180.00   0.0  0
 RSY  CONST_27  HN36  N36  C37  C39     0.00   0.0  0
 RSY  CONST_28  C32   N36  C37  O38     0.00   0.0  0
 RSY  CONST_29  C21   N29  C30  C32   180.00   0.0  0
 RSY  CONST_30  C21   N29  C30  O31     0.00   0.0  0
 RSY  CONST_31  C12   N15  C16  C18   180.00   0.0  0
 RSY  CONST_32  C12   N15  C16  O17     0.00   0.0  0
 RSY  CONST_33  C05   N09  C10  O11     0.00   0.0  0
 RSY  CONST_34  C05   N09  C10  C12   180.00   0.0  0
 RSY  CONST_35  HN29  N29  C30  C32     0.00   0.0  0
 RSY  CONST_36  HN15  N15  C16  C18     0.00   0.0  0
 RSY  CONST_37  HN09  N09  C10  O11   180.00   0.0  0
 RSY  CONST_38  HN08  N08  C06  C05     0.00   0.0  0
 RSY  CONST_39  HN0A  N08  C06  C05   180.00   0.0  0
 RSY  Var_01    N36   C37  C39  C40  -178.47  30.0  2
 RSY  Var_02    C28   C23  C22  C21   -74.52  30.0  3
 RSY  Var_03    N15   C16  C18  C19   132.18  30.0  2
 RSY  Var_04    C01   C02  C04  C05   179.61  30.0  3
 RSY  Var_05    H34   C34  C33  C32    57.70  30.0  3
 RSY  Var_06    H35   C35  C33  C32    52.65  30.0  3
 RSY  Var_07    H01   C01  C02  C04  -176.03  30.0  3
 RSY  Var_08    H03   C03  C02  C04   -57.32  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
 RSY  chir_01  C32  C30  C33  N36  negativ
 RSY  chir_02  C21  N29  C19  C22  positiv
 RSY  chir_03  C19  O20  C21  C18  positiv
 RSY  chir_04  C12  N15  C10  C13  positiv
 RSY  chir_05  C05  N09  C06  C04  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
 RSY  plan-1  C39   0.020
 RSY  plan-1  C43   0.020
 RSY  plan-1  C42   0.020
 RSY  plan-1  C37   0.020
 RSY  plan-1  C41   0.020
 RSY  plan-1  C40   0.020
 RSY  plan-1  N44   0.020
 RSY  plan-1  H43   0.020
 RSY  plan-1  H42   0.020
 RSY  plan-1  H41   0.020
 RSY  plan-1  H40   0.020
 RSY  plan-2  C22   0.020
 RSY  plan-2  C23   0.020
 RSY  plan-2  C28   0.020
 RSY  plan-2  C24   0.020
 RSY  plan-2  C27   0.020
 RSY  plan-2  C25   0.020
 RSY  plan-2  C26   0.020
 RSY  plan-2  H28   0.020
 RSY  plan-2  H24   0.020
 RSY  plan-2  H27   0.020
 RSY  plan-2  H25   0.020
 RSY  plan-2  H26   0.020
 RSY  plan-3  C39   0.020
 RSY  plan-3  C37   0.020
 RSY  plan-3  O38   0.020
 RSY  plan-3  N36   0.020
 RSY  plan-3  C32   0.020
 RSY  plan-3  HN36  0.020
 RSY  plan-4  C32   0.020
 RSY  plan-4  C30   0.020
 RSY  plan-4  O31   0.020
 RSY  plan-4  N29   0.020
 RSY  plan-4  C21   0.020
 RSY  plan-4  HN29  0.020
 RSY  plan-5  C18   0.020
 RSY  plan-5  C16   0.020
 RSY  plan-5  O17   0.020
 RSY  plan-5  N15   0.020
 RSY  plan-5  C12   0.020
 RSY  plan-5  HN15  0.020
 RSY  plan-6  C10   0.020
 RSY  plan-6  C12   0.020
 RSY  plan-6  N09   0.020
 RSY  plan-6  C05   0.020
 RSY  plan-6  HN09  0.020
 RSY  plan-6  O11   0.020
 RSY  plan-7  C05   0.020
 RSY  plan-7  C06   0.020
 RSY  plan-7  O07   0.020
 RSY  plan-7  N08   0.020
 RSY  plan-7  HN08  0.020
 RSY  plan-7  HN0A  0.020

