# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 11:11:04 2022
#   Inital geometry file: a 219 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)N(C)C1=O)C(O)=O)C(O)=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
 RAG  RAG  '(2R,5S,8S,11S,15S)-8-benzyl-2,7-dimethyl-5-{3-[N'-(methylcarbamoyl)carbamimidamido]propyl}-3,6,9,13,17-pentaoxo-1,4,7,10,14-pentaazacycloheptadecane-11,15-dicarboxylic acid'  ligand  87  48  .  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_RAG
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
 RAG  C26   C  CH3    0  -0.503   88.7434  66.9705   -3.1483
 RAG  N25   N  NH1    0  -0.665   89.1890  68.0912   -3.9388
 RAG  C24   C  C      0   0.719   90.4163  68.6318   -3.7644
 RAG  O28   O  O      0  -0.502   91.2084  68.2106   -2.9401
 RAG  N23   N  NH1    0  -0.759   90.6505  69.7216   -4.5840
 RAG  C22   C  C      0   0.600   91.8650  70.3921   -4.7433
 RAG  N27   N  N      0  -0.675   92.9715  69.7575   -4.7086
 RAG  N21   N  NH1    0  -0.658   91.6833  71.7223   -4.9671
 RAG  C20   C  CH2    0  -0.311   92.7399  72.6081   -5.3884
 RAG  C19   C  CH2    0  -0.427   93.1339  72.4406   -6.8523
 RAG  C18   C  CH2    0  -0.463   94.2667  73.3846   -7.2306
 RAG  C17   C  CH1    0  -0.210   94.7779  73.1476   -8.6516
 RAG  C30   C  C      0   0.575   95.7986  74.2336   -9.0109
 RAG  O29   O  O      0  -0.490   96.8863  74.2047   -8.4534
 RAG  N32   N  NT     0  -0.443   95.4967  75.2130   -9.8903
 RAG  C31   C  CH3    0  -0.548   96.5282  76.2156  -10.1163
 RAG  N16   N  NH1    0  -0.623   95.4260  71.8570   -8.7128
 RAG  C15   C  C      0   0.585   95.7355  71.2485   -9.8626
 RAG  O14   O  O      0  -0.490   95.4495  71.7022  -10.9621
 RAG  C13   C  CH1    0  -0.189   96.3925  69.8776   -9.7035
 RAG  C12   C  CH3    0  -0.687   95.3303  68.7968   -9.8648
 RAG  N11   N  NH1    0  -0.629   97.4317  69.6925  -10.6822
 RAG  C58   C  C      0   0.562   98.4974  70.5093  -10.7466
 RAG  O57   O  O      0  -0.495   98.6445  71.4376   -9.9628
 RAG  C56   C  CH2    0  -0.585   99.4816  70.2270  -11.8571
 RAG  C54   C  CH1    0  -0.211   99.5005  71.3842  -12.8585
 RAG  C53   C  C      0   0.417  100.5140  71.1193  -14.0091
 RAG  O52   O  O      0  -0.604  101.6612  70.8123  -13.6322
 RAG  O55   O  OC    -1  -0.583  100.1016  71.2484  -15.1725
 RAG  N51   N  NH1    0  -0.622   98.1574  71.6284  -13.3220
 RAG  C50   C  C      0   0.560   97.6740  72.8413  -13.6327
 RAG  O49   O  O      0  -0.498   98.2820  73.8830  -13.4265
 RAG  C48   C  CH2    0  -0.632   96.3043  72.8091  -14.2840
 RAG  C45   C  CH1    0  -0.176   95.4680  74.0591  -14.0587
 RAG  C46   C  C      0   0.409   94.1619  73.9495  -14.9024
 RAG  O44   O  O      0  -0.607   94.3304  74.0606  -16.1324
 RAG  O47   O  OC    -1  -0.588   93.1013  73.7346  -14.2943
 RAG  N43   N  NH1    0  -0.650   95.2114  74.2359  -12.6478
 RAG  C42   C  C      0   0.591   94.6611  75.3603  -12.1862
 RAG  O41   O  O      0  -0.494   94.4803  76.3598  -12.8679
 RAG  C40   C  CH1    0  -0.273   94.2898  75.3268  -10.6920
 RAG  C39   C  CH2    0  -0.504   93.4337  76.5366  -10.3064
 RAG  C38   C  CR6    0   0.129   92.9514  76.4655   -8.8867
 RAG  C33   C  CR16   0  -0.308   93.6314  77.1224   -7.8641
 RAG  C34   C  CR16   0  -0.242   93.1803  77.0569   -6.5518
 RAG  C35   C  CR16   0  -0.270   92.0398  76.3272   -6.2429
 RAG  C36   C  CR16   0  -0.236   91.3568  75.6625   -7.2537
 RAG  C37   C  CR16   0  -0.300   91.8119  75.7313   -8.5629
 RAG  H261  H  HCH3   0   0.246   87.7120  66.7561   -3.4142
 RAG  H262  H  HCH3   0   0.230   89.3352  66.0711   -3.3288
 RAG  H263  H  HCH3   0   0.235   88.7770  67.1923   -2.0817
 RAG  H25   H  HNH1   0   0.399   88.6070  68.3902   -4.7028
 RAG  H23   H  HNH1   0   0.404   89.8568  70.1189   -5.0630
 RAG  H27   H  H      0   0.330   93.7598  70.3895   -4.7837
 RAG  H21   H  HNH1   0   0.394   90.7609  72.1102   -4.8665
 RAG  H201  H  HCH2   0   0.264   92.3947  73.6271   -5.2128
 RAG  H202  H  HCH2   0   0.232   93.6196  72.4785   -4.7492
 RAG  H191  H  HCH2   0   0.233   93.4256  71.4025   -7.0317
 RAG  H192  H  HCH2   0   0.231   92.2645  72.6397   -7.4846
 RAG  H181  H  HCH2   0   0.274   93.9237  74.4167   -7.1474
 RAG  H182  H  HCH2   0   0.242   95.1028  73.2774   -6.5317
 RAG  H17   H  HCH1   0   0.278   93.9191  73.1278   -9.3210
 RAG  H311  H  HCH3   0   0.252   96.1428  76.9992  -10.7622
 RAG  H312  H  HCH3   0   0.254   96.8397  76.6789   -9.1817
 RAG  H313  H  HCH3   0   0.251   97.4053  75.7825  -10.5988
 RAG  H16   H  HNH1   0   0.407   95.8098  71.4889   -7.8556
 RAG  H13   H  HCH1   0   0.270   96.8216  69.7995   -8.6997
 RAG  H121  H  HCH3   0   0.257   95.7703  67.8093   -9.7272
 RAG  H122  H  HCH3   0   0.255   94.5463  68.9220   -9.1197
 RAG  H123  H  HCH3   0   0.243   94.8751  68.8384  -10.8546
 RAG  H11   H  HNH1   0   0.406   97.3226  68.9590  -11.3641
 RAG  H561  H  HCH2   0   0.275  100.4757  70.1141  -11.4259
 RAG  H562  H  HCH2   0   0.251   99.2436  69.2903  -12.3687
 RAG  H54   H  HCH1   0   0.253   99.8303  72.2826  -12.3319
 RAG  H51   H  HNH1   0   0.387   97.6265  70.8280  -13.6293
 RAG  H481  H  HCH2   0   0.283   96.4588  72.6950  -15.3600
 RAG  H482  H  HCH2   0   0.254   95.7533  71.9212  -13.9600
 RAG  H45   H  HCH1   0   0.233   96.0320  74.9216  -14.4203
 RAG  H43   H  HNH1   0   0.412   95.2277  73.4201  -12.0459
 RAG  H40   H  HCH1   0   0.295   93.6817  74.4346  -10.5470
 RAG  H391  H  HCH2   0   0.257   93.9877  77.4625  -10.4671
 RAG  H392  H  HCH2   0   0.265   92.5775  76.5661  -10.9824
 RAG  H33   H  HCR6   0   0.248   94.5172  77.7009   -8.0993
 RAG  H34   H  HCR6   0   0.253   93.7189  77.5783   -5.7708
 RAG  H35   H  HCR6   0   0.254   91.6840  76.2776   -5.2217
 RAG  H36   H  HCR6   0   0.253   90.4674  75.0902   -7.0222
 RAG  H37   H  HCR6   0   0.248   91.2695  75.2150   -9.3470

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
 RAG  C26  N25   single    1.442  0.020  1.442
 RAG  C26  H261  single    0.970  0.020  1.090
 RAG  C26  H262  single    0.970  0.020  1.090
 RAG  C26  H263  single    0.970  0.020  1.090
 RAG  N25  C24   single    1.352  0.020  1.352
 RAG  N25  H25   single    0.860  0.020  1.020
 RAG  C24  O28   double    1.218  0.020  1.218
 RAG  C24  N23   single    1.384  0.020  1.384
 RAG  N23  C22   single    1.396  0.020  1.396
 RAG  N23  H23   single    0.860  0.020  1.020
 RAG  C22  N27   double    1.276  0.020  1.276
 RAG  C22  N21   single    1.361  0.020  1.361
 RAG  N27  H27   single    0.890  0.020  1.040
 RAG  N21  C20   single    1.442  0.020  1.442
 RAG  N21  H21   single    0.860  0.020  1.020
 RAG  C20  C19   single    1.525  0.020  1.525
 RAG  C20  H201  single    0.970  0.020  1.090
 RAG  C20  H202  single    0.970  0.020  1.090
 RAG  C19  C18   single    1.522  0.020  1.522
 RAG  C19  H191  single    0.970  0.020  1.090
 RAG  C19  H192  single    0.970  0.020  1.090
 RAG  C18  C17   single    1.529  0.020  1.529
 RAG  C18  H181  single    0.970  0.020  1.090
 RAG  C18  H182  single    0.970  0.020  1.090
 RAG  C17  C30   single    1.533  0.020  1.533
 RAG  C17  N16   single    1.445  0.020  1.445
 RAG  C17  H17   single    0.970  0.020  1.090
 RAG  C30  O29   double    1.223  0.020  1.223
 RAG  C30  N32   single    1.350  0.020  1.350
 RAG  N32  C31   single    1.456  0.020  1.456
 RAG  N32  C40   single    1.453  0.020  1.453
 RAG  C31  H311  single    0.970  0.020  1.090
 RAG  C31  H312  single    0.970  0.020  1.090
 RAG  C31  H313  single    0.970  0.020  1.090
 RAG  N16  C15   single    1.337  0.020  1.337
 RAG  N16  H16   single    0.860  0.020  1.020
 RAG  C15  O14   double    1.223  0.020  1.223
 RAG  C15  C13   single    1.529  0.020  1.529
 RAG  C13  C12   single    1.524  0.020  1.524
 RAG  C13  N11   single    1.439  0.020  1.439
 RAG  C13  H13   single    0.970  0.020  1.090
 RAG  C12  H121  single    0.970  0.020  1.090
 RAG  C12  H122  single    0.970  0.020  1.090
 RAG  C12  H123  single    0.970  0.020  1.090
 RAG  N11  C58   single    1.344  0.020  1.344
 RAG  N11  H11   single    0.860  0.020  1.020
 RAG  C58  O57   double    1.224  0.020  1.224
 RAG  C58  C56   single    1.511  0.020  1.511
 RAG  C56  C54   single    1.530  0.020  1.530
 RAG  C56  H561  single    0.970  0.020  1.090
 RAG  C56  H562  single    0.970  0.020  1.090
 RAG  C54  C53   single    1.556  0.020  1.556
 RAG  C54  N51   single    1.442  0.020  1.442
 RAG  C54  H54   single    0.970  0.020  1.090
 RAG  C53  O52   deloc     1.246  0.020  1.246
 RAG  C53  O55   deloc     1.241  0.020  1.241
 RAG  N51  C50   single    1.342  0.020  1.342
 RAG  N51  H51   single    0.860  0.020  1.020
 RAG  C50  O49   double    1.224  0.020  1.224
 RAG  C50  C48   single    1.517  0.020  1.517
 RAG  C48  C45   single    1.521  0.020  1.521
 RAG  C48  H481  single    0.970  0.020  1.090
 RAG  C48  H482  single    0.970  0.020  1.090
 RAG  C45  C46   single    1.559  0.020  1.559
 RAG  C45  N43   single    1.445  0.020  1.445
 RAG  C45  H45   single    0.970  0.020  1.090
 RAG  C46  O44   deloc     1.246  0.020  1.246
 RAG  C46  O47   deloc     1.241  0.020  1.241
 RAG  N43  C42   single    1.334  0.020  1.334
 RAG  N43  H43   single    0.860  0.020  1.020
 RAG  C42  O41   double    1.223  0.020  1.223
 RAG  C42  C40   single    1.540  0.020  1.540
 RAG  C40  C39   single    1.531  0.020  1.531
 RAG  C40  H40   single    0.970  0.020  1.090
 RAG  C39  C38   single    1.501  0.020  1.501
 RAG  C39  H391  single    0.970  0.020  1.090
 RAG  C39  H392  single    0.970  0.020  1.090
 RAG  C38  C33   aromatic  1.393  0.020  1.393
 RAG  C38  C37   aromatic  1.394  0.020  1.394
 RAG  C33  C34   aromatic  1.389  0.020  1.389
 RAG  C33  H33   single    0.930  0.020  1.080
 RAG  C34  C35   aromatic  1.389  0.020  1.389
 RAG  C34  H34   single    0.930  0.020  1.080
 RAG  C35  C36   aromatic  1.389  0.020  1.389
 RAG  C35  H35   single    0.930  0.020  1.080
 RAG  C36  C37   aromatic  1.388  0.020  1.388
 RAG  C36  H36   single    0.930  0.020  1.080
 RAG  C37  H37   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
 RAG  H263  C26  H262  108.23  3.000
 RAG  H263  C26  H261  107.99  3.000
 RAG  H262  C26  H261  108.15  3.000
 RAG  H263  C26  N25   111.64  3.000
 RAG  H262  C26  N25   112.47  3.000
 RAG  H261  C26  N25   108.22  3.000
 RAG  H25   N25  C24   120.28  3.000
 RAG  H25   N25  C26   117.94  3.000
 RAG  C24   N25  C26   121.36  3.000
 RAG  N23   C24  O28   124.27  3.000
 RAG  N23   C24  N25   113.09  3.000
 RAG  O28   C24  N25   122.62  3.000
 RAG  H23   N23  C22   116.18  3.000
 RAG  H23   N23  C24   117.28  3.000
 RAG  C22   N23  C24   126.37  3.000
 RAG  N21   C22  N27   127.32  3.000
 RAG  N21   C22  N23   111.84  3.000
 RAG  N27   C22  N23   120.82  3.000
 RAG  H27   N27  C22   111.25  3.000
 RAG  H21   N21  C20   117.67  3.000
 RAG  H21   N21  C22   118.88  3.000
 RAG  C20   N21  C22   123.42  3.000
 RAG  H202  C20  H201  105.72  3.000
 RAG  H202  C20  C19   109.86  3.000
 RAG  H201  C20  C19   109.82  3.000
 RAG  H202  C20  N21   110.21  3.000
 RAG  H201  C20  N21   107.17  3.000
 RAG  C19   C20  N21   113.72  3.000
 RAG  H192  C19  H191  106.87  3.000
 RAG  H192  C19  C18   109.58  3.000
 RAG  H191  C19  C18   110.46  3.000
 RAG  H192  C19  C20   109.25  3.000
 RAG  H191  C19  C20   109.31  3.000
 RAG  C18   C19  C20   111.26  3.000
 RAG  H182  C18  H181  106.51  3.000
 RAG  H182  C18  C17   108.83  3.000
 RAG  H181  C18  C17   108.83  3.000
 RAG  H182  C18  C19   110.42  3.000
 RAG  H181  C18  C19   109.49  3.000
 RAG  C17   C18  C19   112.56  3.000
 RAG  H17   C17  N16   108.14  3.000
 RAG  H17   C17  C30   113.19  3.000
 RAG  N16   C17  C30   108.91  3.000
 RAG  H17   C17  C18   108.09  3.000
 RAG  N16   C17  C18   109.13  3.000
 RAG  C30   C17  C18   109.31  3.000
 RAG  N32   C30  O29   120.86  3.000
 RAG  N32   C30  C17   121.17  3.000
 RAG  O29   C30  C17   117.95  3.000
 RAG  C40   N32  C31   116.66  3.000
 RAG  C40   N32  C30   126.99  3.000
 RAG  C31   N32  C30   116.24  3.000
 RAG  H313  C31  H312  108.58  3.000
 RAG  H313  C31  H311  107.98  3.000
 RAG  H312  C31  H311  107.76  3.000
 RAG  H313  C31  N32   111.40  3.000
 RAG  H312  C31  N32   111.25  3.000
 RAG  H311  C31  N32   109.74  3.000
 RAG  H16   N16  C15   118.46  3.000
 RAG  H16   N16  C17   117.41  3.000
 RAG  C15   N16  C17   123.13  3.000
 RAG  C13   C15  O14   121.78  3.000
 RAG  C13   C15  N16   114.72  3.000
 RAG  O14   C15  N16   123.36  3.000
 RAG  H13   C13  N11   109.35  3.000
 RAG  H13   C13  C12   108.64  3.000
 RAG  N11   C13  C12   109.88  3.000
 RAG  H13   C13  C15   109.15  3.000
 RAG  N11   C13  C15   110.79  3.000
 RAG  C12   C13  C15   108.99  3.000
 RAG  H123  C12  H122  108.44  3.000
 RAG  H123  C12  H121  108.52  3.000
 RAG  H122  C12  H121  107.97  3.000
 RAG  H123  C12  C13   111.10  3.000
 RAG  H122  C12  C13   110.36  3.000
 RAG  H121  C12  C13   110.36  3.000
 RAG  H11   N11  C58   119.72  3.000
 RAG  H11   N11  C13   118.40  3.000
 RAG  C58   N11  C13   121.79  3.000
 RAG  C56   C58  O57   122.30  3.000
 RAG  C56   C58  N11   115.99  3.000
 RAG  O57   C58  N11   121.70  3.000
 RAG  H562  C56  H561  107.16  3.000
 RAG  H562  C56  C54   110.14  3.000
 RAG  H561  C56  C54   109.03  3.000
 RAG  H562  C56  C58   111.23  3.000
 RAG  H561  C56  C58   108.84  3.000
 RAG  C54   C56  C58   110.35  3.000
 RAG  H54   C54  N51   107.28  3.000
 RAG  H54   C54  C53   107.44  3.000
 RAG  N51   C54  C53   113.45  3.000
 RAG  H54   C54  C56   108.07  3.000
 RAG  N51   C54  C56   109.08  3.000
 RAG  C53   C54  C56   111.29  3.000
 RAG  O55   C53  O52   127.96  3.000
 RAG  O55   C53  C54   117.32  3.000
 RAG  O52   C53  C54   114.71  3.000
 RAG  H51   N51  C50   117.20  3.000
 RAG  H51   N51  C54   117.01  3.000
 RAG  C50   N51  C54   124.27  3.000
 RAG  C48   C50  O49   122.62  3.000
 RAG  C48   C50  N51   113.92  3.000
 RAG  O49   C50  N51   123.46  3.000
 RAG  H482  C48  H481  106.14  3.000
 RAG  H482  C48  C45   110.26  3.000
 RAG  H481  C48  C45   108.02  3.000
 RAG  H482  C48  C50   110.17  3.000
 RAG  H481  C48  C50   107.29  3.000
 RAG  C45   C48  C50   114.55  3.000
 RAG  H45   C45  N43   108.57  3.000
 RAG  H45   C45  C46   108.00  3.000
 RAG  N43   C45  C46   112.85  3.000
 RAG  H45   C45  C48   108.43  3.000
 RAG  N43   C45  C48   110.05  3.000
 RAG  C46   C45  C48   108.83  3.000
 RAG  O47   C46  O44   127.91  3.000
 RAG  O47   C46  C45   117.57  3.000
 RAG  O44   C46  C45   114.49  3.000
 RAG  H43   N43  C42   118.64  3.000
 RAG  H43   N43  C45   118.58  3.000
 RAG  C42   N43  C45   120.94  3.000
 RAG  C40   C42  O41   121.52  3.000
 RAG  C40   C42  N43   114.63  3.000
 RAG  O41   C42  N43   123.83  3.000
 RAG  H40   C40  C39   107.55  3.000
 RAG  H40   C40  C42   106.35  3.000
 RAG  C39   C40  C42   111.22  3.000
 RAG  H40   C40  N32   109.02  3.000
 RAG  C39   C40  N32   112.78  3.000
 RAG  C42   C40  N32   109.67  3.000
 RAG  H392  C39  H391  106.51  3.000
 RAG  H392  C39  C38   109.58  3.000
 RAG  H391  C39  C38   110.04  3.000
 RAG  H392  C39  C40   107.69  3.000
 RAG  H391  C39  C40   110.46  3.000
 RAG  C38   C39  C40   112.35  3.000
 RAG  C37   C38  C33   118.49  3.000
 RAG  C37   C38  C39   120.49  3.000
 RAG  C33   C38  C39   121.02  3.000
 RAG  H33   C33  C34   119.71  3.000
 RAG  H33   C33  C38   119.43  3.000
 RAG  C34   C33  C38   120.86  3.000
 RAG  H34   C34  C35   120.08  3.000
 RAG  H34   C34  C33   119.82  3.000
 RAG  C35   C34  C33   120.10  3.000
 RAG  H35   C35  C36   120.19  3.000
 RAG  H35   C35  C34   120.25  3.000
 RAG  C36   C35  C34   119.56  3.000
 RAG  H36   C36  C37   119.82  3.000
 RAG  H36   C36  C35   120.08  3.000
 RAG  C37   C36  C35   120.10  3.000
 RAG  H37   C37  C36   119.64  3.000
 RAG  H37   C37  C38   119.46  3.000
 RAG  C36   C37  C38   120.89  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
 RAG  CONST_01  C35   C34  C33  C38     0.00   0.0  0
 RAG  CONST_02  C35   C36  C37  C38     0.00   0.0  0
 RAG  CONST_03  C36   C37  C38  C33     0.00   0.0  0
 RAG  CONST_04  C36   C35  C34  C33     0.00   0.0  0
 RAG  CONST_05  C37   C38  C33  C34     0.00   0.0  0
 RAG  CONST_06  C37   C36  C35  C34     0.00   0.0  0
 RAG  CONST_07  C40   N32  C30  C17     0.00   0.0  0
 RAG  CONST_08  C13   C15  N16  C17   180.00   0.0  0
 RAG  CONST_09  C56   C58  N11  C13   180.00   0.0  0
 RAG  CONST_10  C48   C50  N51  C54   180.00   0.0  0
 RAG  CONST_11  C40   C42  N43  C45   180.00   0.0  0
 RAG  CONST_12  C34   C33  C38  C39   180.00   0.0  0
 RAG  CONST_13  C36   C37  C38  C39   180.00   0.0  0
 RAG  CONST_14  C31   N32  C30  C17   180.00   0.0  0
 RAG  CONST_15  O14   C15  N16  C17     0.00   0.0  0
 RAG  CONST_16  C40   N32  C30  O29   180.00   0.0  0
 RAG  CONST_17  O57   C58  N11  C13     0.00   0.0  0
 RAG  CONST_18  O49   C50  N51  C54     0.00   0.0  0
 RAG  CONST_19  O41   C42  N43  C45     0.00   0.0  0
 RAG  CONST_20  H34   C34  C33  C38   180.00   0.0  0
 RAG  CONST_21  H36   C36  C37  C38   180.00   0.0  0
 RAG  CONST_22  H37   C37  C38  C33   180.00   0.0  0
 RAG  CONST_23  H35   C35  C34  C33   180.00   0.0  0
 RAG  CONST_24  H33   C33  C34  C35   180.00   0.0  0
 RAG  CONST_25  H16   N16  C15  C13     0.00   0.0  0
 RAG  CONST_26  H11   N11  C58  C56     0.00   0.0  0
 RAG  CONST_27  H51   N51  C50  C48     0.00   0.0  0
 RAG  CONST_28  H43   N43  C42  C40     0.00   0.0  0
 RAG  CONST_29  C31   N32  C30  O29     0.00   0.0  0
 RAG  CONST_30  O28   C24  N25  C26     0.00   0.0  0
 RAG  CONST_31  C22   N23  C24  O28     0.00   0.0  0
 RAG  CONST_32  N23   C24  N25  C26   180.00   0.0  0
 RAG  CONST_33  C22   N23  C24  N25   180.00   0.0  0
 RAG  CONST_36  C20   N21  C22  N23   180.00   0.0  0
 RAG  CONST_37  C20   N21  C22  N27     0.00   0.0  0
 RAG  CONST_38  H25   N25  C24  O28   180.00   0.0  0
 RAG  CONST_39  H23   N23  C24  O28   180.00   0.0  0
 RAG  CONST_40  H27   N27  C22  N23   180.00   0.0  0
 RAG  CONST_41  H21   N21  C22  N23     0.00   0.0  0
 RAG  Var_01    C54   C56  C58  N11   114.40  30.0  1
 RAG  Var_02    C45   C48  C50  N51   152.59  30.0  1
 RAG  Var_03    C33   C38  C39  C40    96.42  30.0  2
 RAG  Var_04    H311  C31  N32  C30  -174.57  30.0  3
 RAG  Var_05    C17   C18  C19  C20   174.39  30.0  3
 RAG  Var_06    C19   C20  N21  C22    74.39  30.0  3
 RAG  Var_07    C18   C19  C20  N21  -179.06  30.0  3
 RAG  Var_08    H261  C26  N25  C24   176.13  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
 RAG  chir_01  C17  C18  C30  N16  negativ
 RAG  chir_02  C13  N11  C15  C12  negativ
 RAG  chir_03  C54  N51  C56  C53  negativ
 RAG  chir_04  C45  N43  C48  C46  negativ
 RAG  chir_05  C40  N32  C42  C39  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
 RAG  plan-1  C39  0.020
 RAG  plan-1  C38  0.020
 RAG  plan-1  C33  0.020
 RAG  plan-1  C34  0.020
 RAG  plan-1  C35  0.020
 RAG  plan-1  C36  0.020
 RAG  plan-1  C37  0.020
 RAG  plan-1  H33  0.020
 RAG  plan-1  H34  0.020
 RAG  plan-1  H35  0.020
 RAG  plan-1  H36  0.020
 RAG  plan-1  H37  0.020
 RAG  plan-2  C54  0.020
 RAG  plan-2  C53  0.020
 RAG  plan-2  O52  0.020
 RAG  plan-2  O55  0.020
 RAG  plan-3  C45  0.020
 RAG  plan-3  C46  0.020
 RAG  plan-3  O44  0.020
 RAG  plan-3  O47  0.020
 RAG  plan-4  C26  0.020
 RAG  plan-4  N25  0.020
 RAG  plan-4  C24  0.020
 RAG  plan-4  O28  0.020
 RAG  plan-4  N23  0.020
 RAG  plan-4  C22  0.020
 RAG  plan-4  N27  0.020
 RAG  plan-4  N21  0.020
 RAG  plan-4  C20  0.020
 RAG  plan-4  H25  0.020
 RAG  plan-4  H23  0.020
 RAG  plan-4  H27  0.020
 RAG  plan-4  H21  0.020
 RAG  plan-5  C17  0.020
 RAG  plan-5  C30  0.020
 RAG  plan-5  O29  0.020
 RAG  plan-5  N32  0.020
 RAG  plan-5  C31  0.020
 RAG  plan-5  C40  0.020
 RAG  plan-6  C17  0.020
 RAG  plan-6  N16  0.020
 RAG  plan-6  C15  0.020
 RAG  plan-6  O14  0.020
 RAG  plan-6  C13  0.020
 RAG  plan-6  H16  0.020
 RAG  plan-7  C13  0.020
 RAG  plan-7  N11  0.020
 RAG  plan-7  C58  0.020
 RAG  plan-7  O57  0.020
 RAG  plan-7  C56  0.020
 RAG  plan-7  H11  0.020
 RAG  plan-8  C54  0.020
 RAG  plan-8  N51  0.020
 RAG  plan-8  C50  0.020
 RAG  plan-8  O49  0.020
 RAG  plan-8  C48  0.020
 RAG  plan-8  H51  0.020
 RAG  plan-9  C45  0.020
 RAG  plan-9  N43  0.020
 RAG  plan-9  C42  0.020
 RAG  plan-9  O41  0.020
 RAG  plan-9  C40  0.020
 RAG  plan-9  H43  0.020

