# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 27 01:30:59 2020
#   Inital geometry file: a 253 line input string
#   Ligand name: (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl-1-(methylcarbamoyl)propyl]-2,5-bis[(4-pyridin-3-ylbenzyl)oxy]hexanediamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)c2cccnc2)[C@H](O)[C@@H](O)[C@@H](OCc3ccc(cc3)c4cccnc4)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C
#
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
 BEJ  BEJ  '(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl-1-(methylcarbamoyl)propyl]-2,5-bis[(4-pyridin-3-ylbenzyl)oxy]hexanediamide (non-preferred name)'  ligand  108  56  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BEJ
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
 BEJ  C01   C  CR6   0   0.074   3.7146   1.2458  -0.3638
 BEJ  C02   C  CR16  0  -0.292   4.5436   1.8330  -1.3100
 BEJ  C03   C  CR16  0  -0.295   5.5845   1.1186  -1.8868
 BEJ  C04   C  CR6   0   0.088   5.8142  -0.2108  -1.5381
 BEJ  C05   C  CR16  0  -0.292   4.9780  -0.7971  -0.5850
 BEJ  C06   C  CR16  0  -0.274   3.9463  -0.0811  -0.0056
 BEJ  C07   C  CR6   0   0.065  -4.2902  -1.3810  -0.4072
 BEJ  C08   C  CR16  0  -0.292  -5.0466  -2.0340  -1.3713
 BEJ  C09   C  CR16  0  -0.296  -5.8944  -1.3254  -2.2117
 BEJ  C10   C  CR6   0   0.083  -5.9970   0.0611  -2.1145
 BEJ  C11   C  CR16  0  -0.301  -5.2337   0.7152  -1.1441
 BEJ  C12   C  CR16  0  -0.281  -4.3951   0.0049  -0.3042
 BEJ  O14   O  O2    0  -0.485  -2.0349  -1.7637   0.1688
 BEJ  C15   C  CH1   0  -0.048  -1.0758  -2.0415   1.1387
 BEJ  C16   C  CH1   0  -0.045  -0.0152  -0.9153   1.1328
 BEJ  C17   C  CH1   0  -0.014  -0.6595   0.4637   0.9510
 BEJ  C18   C  CH1   0  -0.063   0.3876   1.5864   1.0147
 BEJ  C19   C  C     0   0.534  -0.2810   2.9082   0.6197
 BEJ  O20   O  O     0  -0.485  -0.4707   3.1773  -0.5550
 BEJ  N21   N  NH1   0  -0.625  -0.6345   3.6933   1.6461
 BEJ  C22   C  CH1   0  -0.211  -1.3021   4.9610   1.5005
 BEJ  C23   C  CH1   0  -0.223  -2.8200   4.8800   1.7786
 BEJ  C24   C  CH3   0  -0.674  -3.5078   3.9248   0.8096
 BEJ  C25   C  CH3   0  -0.669  -3.1310   4.4947   3.2214
 BEJ  C26   C  C     0   0.555  -0.6343   5.9725   2.4306
 BEJ  O27   O  O     0  -0.492   0.0788   5.6252   3.3621
 BEJ  N28   N  NH1   0  -0.622  -0.9212   7.2514   2.1704
 BEJ  C29   C  CH3   0  -0.514  -0.4134   8.3402   2.9725
 BEJ  O30   O  O2    0  -0.485   1.4035   1.2678   0.1154
 BEJ  C31   C  CH2   0  -0.212   2.5923   2.0124   0.2718
 BEJ  O32   O  OH1   0  -0.653  -1.6990   0.7099   1.8658
 BEJ  O33   O  OH1   0  -0.658   0.7840  -0.9869   2.2965
 BEJ  N36   N  NH1   0  -0.633   0.6002  -3.7425   1.6285
 BEJ  C37   C  CH1   0  -0.220   1.3701  -4.9487   1.4816
 BEJ  C38   C  CH1   0  -0.225   2.7533  -4.6816   0.8443
 BEJ  C39   C  CH3   0  -0.660   2.5973  -4.0528  -0.5353
 BEJ  C40   C  CH3   0  -0.683   3.6483  -3.8245   1.7328
 BEJ  C41   C  C     0   0.555   1.5192  -5.6182   2.8465
 BEJ  O42   O  O     0  -0.491   1.3201  -5.0151   3.8914
 BEJ  N43   N  NH1   0  -0.623   1.9180  -6.8944   2.8078
 BEJ  C44   C  CH3   0  -0.511   2.1642  -7.6674   4.0033
 BEJ  C45   C  CR6   0  -0.004   6.9026  -0.9845  -2.1609
 BEJ  C46   C  CR16  0  -0.199   7.6370  -1.9319  -1.4503
 BEJ  C47   C  CR16  0  -0.314   8.6428  -2.6343  -2.0918
 BEJ  C48   C  CR16  0  -0.072   8.8904  -2.3660  -3.4294
 BEJ  N49   N  N     0  -0.397   8.1999  -1.4700  -4.1255
 BEJ  C50   C  CR16  0  -0.102   7.2362  -0.8059  -3.5046
 BEJ  C51   C  CR6   0  -0.002  -6.8851   0.8220  -3.0109
 BEJ  C52   C  CR16  0  -0.199  -7.5852   1.9462  -2.5775
 BEJ  C53   C  CR16  0  -0.314  -8.4010   2.6241  -3.4671
 BEJ  C54   C  CR16  0  -0.072  -8.4990   2.1545  -4.7682
 BEJ  N55   N  N     0  -0.398  -7.8371   1.0881  -5.2023
 BEJ  C56   C  CR16  0  -0.102  -7.0542   0.4490  -4.3454
 BEJ  H2    H  HCR6  0   0.258   4.3807   2.8630  -1.6033
 BEJ  H3    H  HCR6  0   0.258   6.2258   1.6110  -2.6070
 BEJ  H5    H  HCR6  0   0.240   5.1246  -1.8327  -0.3043
 BEJ  H6    H  HCR6  0   0.250   3.3110  -0.5605   0.7301
 BEJ  H8    H  HCR6  0   0.256  -4.9820  -3.1112  -1.4677
 BEJ  H9    H  HCR6  0   0.256  -6.4887  -1.8649  -2.9384
 BEJ  H11   H  HCR6  0   0.250  -5.2833   1.7939  -1.0546
 BEJ  H12   H  HCR6  0   0.269  -3.8143   0.5311   0.4433
 BEJ  H131  H  HCH2  0   0.227  -3.5087  -3.2121   0.3880
 BEJ  H132  H  HCH2  0   0.224  -3.5687  -1.8739   1.5427
 BEJ  H15   H  HCH1  0   0.246  -1.5305  -2.0708   2.1419
 BEJ  H16   H  HCH1  0   0.271   0.6697  -1.0700   0.2962
 BEJ  H17   H  HCH1  0   0.271  -1.1178   0.4834  -0.0394
 BEJ  H18   H  HCH1  0   0.240   0.7885   1.6519   2.0396
 BEJ  H21   H  HNH1  0   0.395  -0.3531   3.4311   2.5779
 BEJ  H22   H  HCH1  0   0.289  -1.1662   5.2906   0.4675
 BEJ  H23   H  HCH1  0   0.234  -3.2183   5.8832   1.5955
 BEJ  H241  H  HCH3  0   0.233  -4.5905   3.9876   0.9301
 BEJ  H242  H  HCH3  0   0.231  -3.2703   4.1544  -0.2293
 BEJ  H243  H  HCH3  0   0.234  -3.2146   2.8920   1.0026
 BEJ  H251  H  HCH3  0   0.235  -2.7232   5.2025   3.9443
 BEJ  H252  H  HCH3  0   0.238  -4.2101   4.4599   3.3738
 BEJ  H253  H  HCH3  0   0.221  -2.7383   3.5042   3.4591
 BEJ  H28   H  HNH1  0   0.408  -1.4658   7.4764   1.3545
 BEJ  H291  H  HCH3  0   0.253  -0.8544   9.2652   2.6134
 BEJ  H292  H  HCH3  0   0.241  -0.6791   8.2173   4.0219
 BEJ  H293  H  HCH3  0   0.239   0.6717   8.4251   2.9006
 BEJ  H311  H  HCH2  0   0.233   2.5031   3.0066  -0.1824
 BEJ  H312  H  HCH2  0   0.231   2.8056   2.1649   1.3383
 BEJ  H32   H  HOH1  0   0.447  -1.3452   0.8609   2.7489
 BEJ  H33   H  HOH1  0   0.453   0.2327  -0.8618   3.0781
 BEJ  H36   H  HNH1  0   0.400   0.9209  -3.0615   2.3010
 BEJ  H37   H  HCH1  0   0.289   0.8186  -5.6163   0.8159
 BEJ  H38   H  HCH1  0   0.238   3.2324  -5.6570   0.7156
 BEJ  H391  H  HCH3  0   0.217   2.2201  -3.0305  -0.4663
 BEJ  H392  H  HCH3  0   0.237   3.5611  -4.0078  -1.0445
 BEJ  H393  H  HCH3  0   0.236   1.9128  -4.6210  -1.1663
 BEJ  H401  H  HCH3  0   0.220   3.1943  -2.8530   1.9421
 BEJ  H402  H  HCH3  0   0.244   3.8750  -4.3014   2.6868
 BEJ  H403  H  HCH3  0   0.239   4.6003  -3.6341   1.2363
 BEJ  H43   H  HNH1  0   0.407   2.0266  -7.3513   1.9177
 BEJ  H441  H  HCH3  0   0.252   2.5093  -8.6540   3.7088
 BEJ  H442  H  HCH3  0   0.239   2.9315  -7.2070   4.6260
 BEJ  H443  H  HCH3  0   0.239   1.2601  -7.7830   4.6021
 BEJ  H46   H  HCR6  0   0.269   7.4396  -2.1078  -0.4002
 BEJ  H47   H  HCR6  0   0.274   9.2312  -3.3710  -1.5628
 BEJ  H48   H  HCR6  0   0.267   9.6748  -2.8945  -3.9589
 BEJ  H50   H  HCR6  0   0.261   6.6786  -0.0978  -4.1089
 BEJ  H52   H  HCR6  0   0.270  -7.5087   2.2794  -1.5499
 BEJ  H53   H  HCR6  0   0.274  -8.9592   3.4968  -3.1576
 BEJ  H54   H  HCR6  0   0.267  -9.1358   2.6581  -5.4866
 BEJ  H56   H  HCR6  0   0.261  -6.5106  -0.4036  -4.7400
 BEJ  C34   C  C     0   0.524  -0.4523  -3.4225   0.8589
 BEJ  O35   O  O     0  -0.479  -0.9150  -4.1526  -0.0011
 BEJ  C13   C  CH2   0  -0.208  -3.3587  -2.1331   0.4975

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
 BEJ  C01  C02   aromatic  1.388  0.020  1.388
 BEJ  C01  C06   aromatic  1.394  0.020  1.394
 BEJ  C01  C31   single    1.500  0.020  1.500
 BEJ  C02  C03   aromatic  1.388  0.020  1.388
 BEJ  C02  H2    single    0.930  0.020  1.080
 BEJ  C03  C04   aromatic  1.393  0.020  1.393
 BEJ  C03  H3    single    0.930  0.020  1.080
 BEJ  C04  C05   aromatic  1.397  0.020  1.397
 BEJ  C04  C45   single    1.473  0.020  1.473
 BEJ  C05  C06   aromatic  1.383  0.020  1.383
 BEJ  C05  H5    single    0.930  0.020  1.080
 BEJ  C06  H6    single    0.930  0.020  1.080
 BEJ  C07  C08   aromatic  1.389  0.020  1.389
 BEJ  C07  C12   aromatic  1.394  0.020  1.394
 BEJ  C07  C13   single    1.501  0.020  1.501
 BEJ  C08  C09   aromatic  1.388  0.020  1.388
 BEJ  C08  H8    single    0.930  0.020  1.080
 BEJ  C09  C10   aromatic  1.394  0.020  1.394
 BEJ  C09  H9    single    0.930  0.020  1.080
 BEJ  C10  C11   aromatic  1.397  0.020  1.397
 BEJ  C10  C51   single    1.474  0.020  1.474
 BEJ  C11  C12   aromatic  1.383  0.020  1.383
 BEJ  C11  H11   single    0.930  0.020  1.080
 BEJ  C12  H12   single    0.930  0.020  1.080
 BEJ  C13  O14   single    1.413  0.020  1.413
 BEJ  C13  H131  single    0.970  0.020  1.090
 BEJ  C13  H132  single    0.970  0.020  1.090
 BEJ  O14  C15   single    1.392  0.020  1.392
 BEJ  C15  C16   single    1.547  0.020  1.547
 BEJ  C15  C34   single    1.541  0.020  1.541
 BEJ  C15  H15   single    0.970  0.020  1.090
 BEJ  C16  C17   single    1.533  0.020  1.533
 BEJ  C16  O33   single    1.413  0.020  1.413
 BEJ  C16  H16   single    0.970  0.020  1.090
 BEJ  C17  C18   single    1.537  0.020  1.537
 BEJ  C17  O32   single    1.406  0.020  1.406
 BEJ  C17  H17   single    0.970  0.020  1.090
 BEJ  C18  C19   single    1.533  0.020  1.533
 BEJ  C18  O30   single    1.394  0.020  1.394
 BEJ  C18  H18   single    0.970  0.020  1.090
 BEJ  C19  O20   double    1.220  0.020  1.220
 BEJ  C19  N21   single    1.340  0.020  1.340
 BEJ  N21  C22   single    1.440  0.020  1.440
 BEJ  N21  H21   single    0.860  0.020  1.020
 BEJ  C22  C23   single    1.545  0.020  1.545
 BEJ  C22  C26   single    1.528  0.020  1.528
 BEJ  C22  H22   single    0.970  0.020  1.090
 BEJ  C23  C24   single    1.525  0.020  1.525
 BEJ  C23  C25   single    1.525  0.020  1.525
 BEJ  C23  H23   single    0.970  0.020  1.090
 BEJ  C24  H241  single    0.970  0.020  1.090
 BEJ  C24  H242  single    0.970  0.020  1.090
 BEJ  C24  H243  single    0.970  0.020  1.090
 BEJ  C25  H251  single    0.970  0.020  1.090
 BEJ  C25  H252  single    0.970  0.020  1.090
 BEJ  C25  H253  single    0.970  0.020  1.090
 BEJ  C26  O27   double    1.223  0.020  1.223
 BEJ  C26  N28   single    1.336  0.020  1.336
 BEJ  N28  C29   single    1.445  0.020  1.445
 BEJ  N28  H28   single    0.860  0.020  1.020
 BEJ  C29  H291  single    0.970  0.020  1.090
 BEJ  C29  H292  single    0.970  0.020  1.090
 BEJ  C29  H293  single    0.970  0.020  1.090
 BEJ  O30  C31   single    1.411  0.020  1.411
 BEJ  C31  H311  single    0.970  0.020  1.090
 BEJ  C31  H312  single    0.970  0.020  1.090
 BEJ  O32  H32   single    0.850  0.020  0.980
 BEJ  O33  H33   single    0.850  0.020  0.980
 BEJ  C34  O35   double    1.219  0.020  1.219
 BEJ  C34  N36   single    1.343  0.020  1.343
 BEJ  N36  C37   single    1.438  0.020  1.438
 BEJ  N36  H36   single    0.860  0.020  1.020
 BEJ  C37  C38   single    1.546  0.020  1.546
 BEJ  C37  C41   single    1.528  0.020  1.528
 BEJ  C37  H37   single    0.970  0.020  1.090
 BEJ  C38  C39   single    1.524  0.020  1.524
 BEJ  C38  C40   single    1.525  0.020  1.525
 BEJ  C38  H38   single    0.970  0.020  1.090
 BEJ  C39  H391  single    0.970  0.020  1.090
 BEJ  C39  H392  single    0.970  0.020  1.090
 BEJ  C39  H393  single    0.970  0.020  1.090
 BEJ  C40  H401  single    0.970  0.020  1.090
 BEJ  C40  H402  single    0.970  0.020  1.090
 BEJ  C40  H403  single    0.970  0.020  1.090
 BEJ  C41  O42   double    1.223  0.020  1.223
 BEJ  C41  N43   single    1.338  0.020  1.338
 BEJ  N43  C44   single    1.445  0.020  1.445
 BEJ  N43  H43   single    0.860  0.020  1.020
 BEJ  C44  H441  single    0.970  0.020  1.090
 BEJ  C44  H442  single    0.970  0.020  1.090
 BEJ  C44  H443  single    0.970  0.020  1.090
 BEJ  C45  C46   aromatic  1.393  0.020  1.393
 BEJ  C45  C50   aromatic  1.396  0.020  1.396
 BEJ  C46  C47   aromatic  1.384  0.020  1.384
 BEJ  C46  H46   single    0.930  0.020  1.080
 BEJ  C47  C48   aromatic  1.387  0.020  1.387
 BEJ  C47  H47   single    0.930  0.020  1.080
 BEJ  C48  N49   aromatic  1.328  0.020  1.328
 BEJ  C48  H48   single    0.930  0.020  1.080
 BEJ  N49  C50   aromatic  1.325  0.020  1.325
 BEJ  C50  H50   single    0.930  0.020  1.080
 BEJ  C51  C52   aromatic  1.393  0.020  1.393
 BEJ  C51  C56   aromatic  1.396  0.020  1.396
 BEJ  C52  C53   aromatic  1.384  0.020  1.384
 BEJ  C52  H52   single    0.930  0.020  1.080
 BEJ  C53  C54   aromatic  1.387  0.020  1.387
 BEJ  C53  H53   single    0.930  0.020  1.080
 BEJ  C54  N55   aromatic  1.328  0.020  1.328
 BEJ  C54  H54   single    0.930  0.020  1.080
 BEJ  N55  C56   aromatic  1.325  0.020  1.325
 BEJ  C56  H56   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
 BEJ  C31   C01  C06   120.12  3.000
 BEJ  C31   C01  C02   121.28  3.000
 BEJ  C06   C01  C02   118.59  3.000
 BEJ  H2    C02  C03   119.32  3.000
 BEJ  H2    C02  C01   119.80  3.000
 BEJ  C03   C02  C01   120.89  3.000
 BEJ  H3    C03  C04   120.17  3.000
 BEJ  H3    C03  C02   119.11  3.000
 BEJ  C04   C03  C02   120.71  3.000
 BEJ  C45   C04  C05   120.67  3.000
 BEJ  C45   C04  C03   121.13  3.000
 BEJ  C05   C04  C03   118.19  3.000
 BEJ  H5    C05  C06   119.18  3.000
 BEJ  H5    C05  C04   119.81  3.000
 BEJ  C06   C05  C04   121.00  3.000
 BEJ  H6    C06  C05   119.51  3.000
 BEJ  H6    C06  C01   119.87  3.000
 BEJ  C05   C06  C01   120.61  3.000
 BEJ  C13   C07  C12   120.04  3.000
 BEJ  C13   C07  C08   121.40  3.000
 BEJ  C12   C07  C08   118.55  3.000
 BEJ  H8    C08  C09   119.34  3.000
 BEJ  H8    C08  C07   119.80  3.000
 BEJ  C09   C08  C07   120.86  3.000
 BEJ  H9    C09  C10   120.14  3.000
 BEJ  H9    C09  C08   119.16  3.000
 BEJ  C10   C09  C08   120.70  3.000
 BEJ  C51   C10  C11   120.67  3.000
 BEJ  C51   C10  C09   121.04  3.000
 BEJ  C11   C10  C09   118.29  3.000
 BEJ  H11   C11  C12   119.26  3.000
 BEJ  H11   C11  C10   119.90  3.000
 BEJ  C12   C11  C10   120.83  3.000
 BEJ  H12   C12  C11   119.65  3.000
 BEJ  H12   C12  C07   119.59  3.000
 BEJ  C11   C12  C07   120.76  3.000
 BEJ  C15   O14  C13   115.54  3.000
 BEJ  H15   C15  C34   107.97  3.000
 BEJ  H15   C15  C16   107.80  3.000
 BEJ  C34   C15  C16   111.98  3.000
 BEJ  H15   C15  O14   110.82  3.000
 BEJ  C34   C15  O14   109.34  3.000
 BEJ  C16   C15  O14   108.93  3.000
 BEJ  H16   C16  O33   105.60  3.000
 BEJ  H16   C16  C17   107.46  3.000
 BEJ  O33   C16  C17   112.38  3.000
 BEJ  H16   C16  C15   109.25  3.000
 BEJ  O33   C16  C15   110.34  3.000
 BEJ  C17   C16  C15   111.54  3.000
 BEJ  H17   C17  O32   106.06  3.000
 BEJ  H17   C17  C18   108.09  3.000
 BEJ  O32   C17  C18   110.41  3.000
 BEJ  H17   C17  C16   107.48  3.000
 BEJ  O32   C17  C16   113.02  3.000
 BEJ  C18   C17  C16   111.47  3.000
 BEJ  H18   C18  O30   110.39  3.000
 BEJ  H18   C18  C19   110.30  3.000
 BEJ  O30   C18  C19   110.41  3.000
 BEJ  H18   C18  C17   109.26  3.000
 BEJ  O30   C18  C17   107.64  3.000
 BEJ  C19   C18  C17   108.79  3.000
 BEJ  N21   C19  O20   124.57  3.000
 BEJ  N21   C19  C18   115.02  3.000
 BEJ  O20   C19  C18   120.41  3.000
 BEJ  H21   N21  C22   116.86  3.000
 BEJ  H21   N21  C19   118.82  3.000
 BEJ  C22   N21  C19   124.11  3.000
 BEJ  H22   C22  C26   108.75  3.000
 BEJ  H22   C22  C23   107.94  3.000
 BEJ  C26   C22  C23   110.76  3.000
 BEJ  H22   C22  N21   107.67  3.000
 BEJ  C26   C22  N21   108.58  3.000
 BEJ  C23   C22  N21   113.02  3.000
 BEJ  H23   C23  C25   108.39  3.000
 BEJ  H23   C23  C24   107.68  3.000
 BEJ  C25   C23  C24   110.55  3.000
 BEJ  H23   C23  C22   106.21  3.000
 BEJ  C25   C23  C22   112.56  3.000
 BEJ  C24   C23  C22   111.20  3.000
 BEJ  H243  C24  H242  108.03  3.000
 BEJ  H243  C24  H241  107.56  3.000
 BEJ  H242  C24  H241  108.01  3.000
 BEJ  H243  C24  C23   111.07  3.000
 BEJ  H242  C24  C23   112.05  3.000
 BEJ  H241  C24  C23   109.96  3.000
 BEJ  H253  C25  H252  107.25  3.000
 BEJ  H253  C25  H251  108.06  3.000
 BEJ  H252  C25  H251  107.34  3.000
 BEJ  H253  C25  C23   111.21  3.000
 BEJ  H252  C25  C23   110.00  3.000
 BEJ  H251  C25  C23   112.75  3.000
 BEJ  N28   C26  O27   123.03  3.000
 BEJ  N28   C26  C22   114.92  3.000
 BEJ  O27   C26  C22   122.02  3.000
 BEJ  H28   N28  C29   118.15  3.000
 BEJ  H28   N28  C26   119.21  3.000
 BEJ  C29   N28  C26   122.53  3.000
 BEJ  H293  C29  H292  108.35  3.000
 BEJ  H293  C29  H291  108.41  3.000
 BEJ  H292  C29  H291  108.40  3.000
 BEJ  H293  C29  N28   111.82  3.000
 BEJ  H292  C29  N28   111.35  3.000
 BEJ  H291  C29  N28   108.40  3.000
 BEJ  C31   O30  C18   114.95  3.000
 BEJ  H312  C31  H311  106.99  3.000
 BEJ  H312  C31  O30   110.15  3.000
 BEJ  H311  C31  O30   111.34  3.000
 BEJ  H312  C31  C01   109.70  3.000
 BEJ  H311  C31  C01   110.40  3.000
 BEJ  O30   C31  C01   108.27  3.000
 BEJ  H32   O32  C17   110.62  3.000
 BEJ  H33   O33  C16   109.72  3.000
 BEJ  H36   N36  C37   117.63  3.000
 BEJ  H36   N36  C34   118.04  3.000
 BEJ  C37   N36  C34   124.12  3.000
 BEJ  H37   C37  C41   109.02  3.000
 BEJ  H37   C37  C38   107.82  3.000
 BEJ  C41   C37  C38   110.90  3.000
 BEJ  H37   C37  N36   107.73  3.000
 BEJ  C41   C37  N36   109.18  3.000
 BEJ  C38   C37  N36   112.09  3.000
 BEJ  H38   C38  C40   108.21  3.000
 BEJ  H38   C38  C39   107.82  3.000
 BEJ  C40   C38  C39   110.83  3.000
 BEJ  H38   C38  C37   106.63  3.000
 BEJ  C40   C38  C37   112.46  3.000
 BEJ  C39   C38  C37   110.66  3.000
 BEJ  H393  C39  H392  107.81  3.000
 BEJ  H393  C39  H391  107.90  3.000
 BEJ  H392  C39  H391  107.22  3.000
 BEJ  H393  C39  C38   111.90  3.000
 BEJ  H392  C39  C38   110.43  3.000
 BEJ  H391  C39  C38   111.37  3.000
 BEJ  H403  C40  H402  107.05  3.000
 BEJ  H403  C40  H401  107.14  3.000
 BEJ  H402  C40  H401  107.92  3.000
 BEJ  H403  C40  C38   110.20  3.000
 BEJ  H402  C40  C38   112.71  3.000
 BEJ  H401  C40  C38   111.56  3.000
 BEJ  N43   C41  O42   122.95  3.000
 BEJ  N43   C41  C37   114.93  3.000
 BEJ  O42   C41  C37   122.10  3.000
 BEJ  H43   N43  C44   118.07  3.000
 BEJ  H43   N43  C41   119.40  3.000
 BEJ  C44   N43  C41   122.50  3.000
 BEJ  H443  C44  H442  108.34  3.000
 BEJ  H443  C44  H441  108.43  3.000
 BEJ  H442  C44  H441  108.36  3.000
 BEJ  H443  C44  N43   111.70  3.000
 BEJ  H442  C44  N43   111.51  3.000
 BEJ  H441  C44  N43   108.41  3.000
 BEJ  C50   C45  C46   116.86  3.000
 BEJ  C50   C45  C04   121.08  3.000
 BEJ  C46   C45  C04   122.06  3.000
 BEJ  H46   C46  C47   119.96  3.000
 BEJ  H46   C46  C45   120.59  3.000
 BEJ  C47   C46  C45   119.45  3.000
 BEJ  H47   C47  C48   120.44  3.000
 BEJ  H47   C47  C46   120.96  3.000
 BEJ  C48   C47  C46   118.60  3.000
 BEJ  H48   C48  N49   116.69  3.000
 BEJ  H48   C48  C47   120.41  3.000
 BEJ  N49   C48  C47   122.90  3.000
 BEJ  C50   N49  C48   118.08  3.000
 BEJ  H50   C50  N49   116.10  3.000
 BEJ  H50   C50  C45   119.78  3.000
 BEJ  N49   C50  C45   124.11  3.000
 BEJ  C56   C51  C52   116.87  3.000
 BEJ  C56   C51  C10   121.10  3.000
 BEJ  C52   C51  C10   122.02  3.000
 BEJ  H52   C52  C53   120.05  3.000
 BEJ  H52   C52  C51   120.52  3.000
 BEJ  C53   C52  C51   119.42  3.000
 BEJ  H53   C53  C54   120.36  3.000
 BEJ  H53   C53  C52   121.03  3.000
 BEJ  C54   C53  C52   118.60  3.000
 BEJ  H54   C54  N55   116.69  3.000
 BEJ  H54   C54  C53   120.40  3.000
 BEJ  N55   C54  C53   122.91  3.000
 BEJ  C56   N55  C54   118.06  3.000
 BEJ  H56   C56  N55   116.09  3.000
 BEJ  H56   C56  C51   119.78  3.000
 BEJ  N55   C56  C51   124.12  3.000
 BEJ  N36   C34  O35   123.99  3.000
 BEJ  N36   C34  C15   115.26  3.000
 BEJ  O35   C34  C15   120.74  3.000
 BEJ  H132  C13  H131  107.57  3.000
 BEJ  H132  C13  O14   109.82  3.000
 BEJ  H131  C13  O14   111.26  3.000
 BEJ  H132  C13  C07   109.71  3.000
 BEJ  H131  C13  C07   110.40  3.000
 BEJ  O14   C13  C07   108.07  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
 BEJ  CONST_01  C04   C03  C02  C01     0.00   0.0  0
 BEJ  CONST_02  C04   C05  C06  C01     0.00   0.0  0
 BEJ  CONST_03  C05   C06  C01  C02     0.00   0.0  0
 BEJ  CONST_04  C05   C04  C03  C02     0.00   0.0  0
 BEJ  CONST_05  C45   C04  C03  C02   180.00   0.0  0
 BEJ  CONST_06  C06   C01  C02  C03     0.00   0.0  0
 BEJ  CONST_07  C06   C05  C04  C03     0.00   0.0  0
 BEJ  CONST_10  C47   C46  C45  C04   180.00   0.0  0
 BEJ  CONST_11  N49   C50  C45  C04   180.00   0.0  0
 BEJ  CONST_14  C45   C04  C05  C06   180.00   0.0  0
 BEJ  CONST_15  C10   C09  C08  C07     0.00   0.0  0
 BEJ  CONST_16  C10   C11  C12  C07     0.00   0.0  0
 BEJ  CONST_17  C11   C12  C07  C08     0.00   0.0  0
 BEJ  CONST_18  C11   C10  C09  C08     0.00   0.0  0
 BEJ  CONST_19  C51   C10  C09  C08   180.00   0.0  0
 BEJ  CONST_20  C12   C07  C08  C09     0.00   0.0  0
 BEJ  CONST_21  C12   C11  C10  C09     0.00   0.0  0
 BEJ  CONST_24  C53   C52  C51  C10   180.00   0.0  0
 BEJ  CONST_25  N55   C56  C51  C10   180.00   0.0  0
 BEJ  CONST_28  C51   C10  C11  C12   180.00   0.0  0
 BEJ  CONST_29  C48   C47  C46  C45     0.00   0.0  0
 BEJ  CONST_30  C48   N49  C50  C45     0.00   0.0  0
 BEJ  CONST_31  N49   C50  C45  C46     0.00   0.0  0
 BEJ  CONST_32  N49   C48  C47  C46     0.00   0.0  0
 BEJ  CONST_33  C50   C45  C46  C47     0.00   0.0  0
 BEJ  CONST_34  C50   N49  C48  C47     0.00   0.0  0
 BEJ  CONST_35  C54   C53  C52  C51     0.00   0.0  0
 BEJ  CONST_36  C54   N55  C56  C51     0.00   0.0  0
 BEJ  CONST_37  N55   C56  C51  C52     0.00   0.0  0
 BEJ  CONST_38  N55   C54  C53  C52     0.00   0.0  0
 BEJ  CONST_39  C56   C51  C52  C53     0.00   0.0  0
 BEJ  CONST_40  C56   N55  C54  C53     0.00   0.0  0
 BEJ  CONST_41  C31   C01  C02  C03   180.00   0.0  0
 BEJ  CONST_42  C31   C01  C06  C05   180.00   0.0  0
 BEJ  CONST_43  C13   C07  C08  C09   180.00   0.0  0
 BEJ  CONST_44  C13   C07  C12  C11   180.00   0.0  0
 BEJ  CONST_45  H3    C03  C02  C01   180.00   0.0  0
 BEJ  CONST_46  H5    C05  C06  C01   180.00   0.0  0
 BEJ  CONST_47  H6    C06  C01  C02   180.00   0.0  0
 BEJ  CONST_48  H2    C02  C03  C04   180.00   0.0  0
 BEJ  CONST_49  H46   C46  C45  C04     0.00   0.0  0
 BEJ  CONST_50  H50   C50  C45  C04     0.00   0.0  0
 BEJ  CONST_51  H9    C09  C08  C07   180.00   0.0  0
 BEJ  CONST_52  H11   C11  C12  C07   180.00   0.0  0
 BEJ  CONST_53  H12   C12  C07  C08   180.00   0.0  0
 BEJ  CONST_54  H8    C08  C09  C10   180.00   0.0  0
 BEJ  CONST_55  H52   C52  C51  C10     0.00   0.0  0
 BEJ  CONST_56  H56   C56  C51  C10     0.00   0.0  0
 BEJ  CONST_57  H47   C47  C46  C45   180.00   0.0  0
 BEJ  CONST_58  H48   C48  C47  C46   180.00   0.0  0
 BEJ  CONST_59  H53   C53  C52  C51   180.00   0.0  0
 BEJ  CONST_60  H54   C54  C53  C52   180.00   0.0  0
 BEJ  CONST_61  C37   N36  C34  C15   180.00   0.0  0
 BEJ  CONST_62  C22   N21  C19  C18   180.00   0.0  0
 BEJ  CONST_63  C22   N21  C19  O20     0.00   0.0  0
 BEJ  CONST_64  C29   N28  C26  C22   180.00   0.0  0
 BEJ  CONST_65  C29   N28  C26  O27     0.00   0.0  0
 BEJ  CONST_66  C37   N36  C34  O35     0.00   0.0  0
 BEJ  CONST_67  C44   N43  C41  C37   180.00   0.0  0
 BEJ  CONST_68  C44   N43  C41  O42     0.00   0.0  0
 BEJ  CONST_69  H36   N36  C34  C15     0.00   0.0  0
 BEJ  CONST_70  H21   N21  C19  C18     0.00   0.0  0
 BEJ  CONST_71  H28   N28  C26  C22     0.00   0.0  0
 BEJ  CONST_72  H43   N43  C41  C37     0.00   0.0  0
 BEJ  Var_01    O30   C31  C01  C02   126.95  30.0  2
 BEJ  Var_02    O14   C13  C07  C08   112.47  30.0  2
 BEJ  Var_03    H241  C24  C23  C22  -172.12  30.0  3
 BEJ  Var_04    H251  C25  C23  C22    59.65  30.0  3
 BEJ  Var_05    H291  C29  N28  C26  -175.16  30.0  3
 BEJ  Var_06    H391  C39  C38  C37    69.72  30.0  3
 BEJ  Var_07    H401  C40  C38  C37   -59.40  30.0  3
 BEJ  Var_08    H441  C44  N43  C41  -177.99  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
 BEJ  chir_01  C15  O14  C16  C34  positiv
 BEJ  chir_02  C16  O33  C15  C17  negativ
 BEJ  chir_03  C17  O32  C18  C16  negativ
 BEJ  chir_04  C18  O30  C17  C19  positiv
 BEJ  chir_05  C22  N21  C23  C26  negativ
 BEJ  chir_06  C37  N36  C38  C41  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
 BEJ  plan-1  C01  0.020
 BEJ  plan-1  C02  0.020
 BEJ  plan-1  C03  0.020
 BEJ  plan-1  C04  0.020
 BEJ  plan-1  C05  0.020
 BEJ  plan-1  C06  0.020
 BEJ  plan-1  C31  0.020
 BEJ  plan-1  C45  0.020
 BEJ  plan-1  H2   0.020
 BEJ  plan-1  H3   0.020
 BEJ  plan-1  H5   0.020
 BEJ  plan-1  H6   0.020
 BEJ  plan-2  C07  0.020
 BEJ  plan-2  C08  0.020
 BEJ  plan-2  C09  0.020
 BEJ  plan-2  C10  0.020
 BEJ  plan-2  C11  0.020
 BEJ  plan-2  C12  0.020
 BEJ  plan-2  C51  0.020
 BEJ  plan-2  H8   0.020
 BEJ  plan-2  H9   0.020
 BEJ  plan-2  H11  0.020
 BEJ  plan-2  H12  0.020
 BEJ  plan-2  C13  0.020
 BEJ  plan-3  C04  0.020
 BEJ  plan-3  C45  0.020
 BEJ  plan-3  C46  0.020
 BEJ  plan-3  C47  0.020
 BEJ  plan-3  C48  0.020
 BEJ  plan-3  N49  0.020
 BEJ  plan-3  C50  0.020
 BEJ  plan-3  H46  0.020
 BEJ  plan-3  H47  0.020
 BEJ  plan-3  H48  0.020
 BEJ  plan-3  H50  0.020
 BEJ  plan-4  C10  0.020
 BEJ  plan-4  C51  0.020
 BEJ  plan-4  C52  0.020
 BEJ  plan-4  C53  0.020
 BEJ  plan-4  C54  0.020
 BEJ  plan-4  N55  0.020
 BEJ  plan-4  C56  0.020
 BEJ  plan-4  H52  0.020
 BEJ  plan-4  H53  0.020
 BEJ  plan-4  H54  0.020
 BEJ  plan-4  H56  0.020
 BEJ  plan-5  C18  0.020
 BEJ  plan-5  C19  0.020
 BEJ  plan-5  O20  0.020
 BEJ  plan-5  N21  0.020
 BEJ  plan-5  C22  0.020
 BEJ  plan-5  H21  0.020
 BEJ  plan-6  C22  0.020
 BEJ  plan-6  C26  0.020
 BEJ  plan-6  O27  0.020
 BEJ  plan-6  N28  0.020
 BEJ  plan-6  C29  0.020
 BEJ  plan-6  H28  0.020
 BEJ  plan-7  C37  0.020
 BEJ  plan-7  C41  0.020
 BEJ  plan-7  O42  0.020
 BEJ  plan-7  N43  0.020
 BEJ  plan-7  C44  0.020
 BEJ  plan-7  H43  0.020
 BEJ  plan-8  C15  0.020
 BEJ  plan-8  N36  0.020
 BEJ  plan-8  C37  0.020
 BEJ  plan-8  H36  0.020
 BEJ  plan-8  C34  0.020
 BEJ  plan-8  O35  0.020

