# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 30 06:11:35 2020
#   Inital geometry file: a 276 line input string
#   Ligand name: 2-(acetylamino)-2-deoxy-1-O-[(S)-{[(R)-{[(2Z,6Z,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-glucopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=CCC\C(C)=C\CC/C(C)=C/CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CO[P](O)(=O)O[P](O)(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=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
 C30  C30  2-(acetylamino)-2-deoxy-1-O-[(S)-{[(R)-{[(2Z,6Z,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-glucopyranose  ligand  116  53  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C30
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
 C30  C01   C  CH3    0  -0.720  -15.5426  -3.8148   1.1805
 C30  C02   C  C      0   0.079  -15.9419  -3.8948  -0.2634
 C30  C03   C  CH3    0  -0.706  -17.1308  -4.7730  -0.5283
 C30  C04   C  C1     0  -0.256  -15.3213  -3.2589  -1.2608
 C30  C05   C  CH2    0  -0.485  -14.1204  -2.3694  -1.1791
 C30  C06   C  CH2    0  -0.495  -12.8820  -3.0214  -1.8129
 C30  C07   C  C      0   0.116  -11.6811  -2.1176  -1.7867
 C30  C08   C  CH3    0  -0.745  -11.7406  -0.8927  -2.6649
 C30  C09   C  C1     0  -0.268  -10.6450  -2.3855  -0.9896
 C30  C10   C  CH2    0  -0.482   -9.4293  -1.5344  -0.7973
 C30  C11   C  CH2    0  -0.484   -9.5030  -0.7524   0.5258
 C30  C12   C  C      0   0.119   -8.2641   0.0508   0.8179
 C30  C13   C  CH3    0  -0.733   -7.0238  -0.7512   1.0870
 C30  C14   C  C1     0  -0.274   -8.3048   1.3859   0.8114
 C30  C15   C  CH2    0  -0.494   -7.1655   2.3313   1.0362
 C30  C16   C  CH2    0  -0.481   -6.5702   2.8322  -0.2906
 C30  C17   C  C      0   0.112   -5.4620   3.8317  -0.0924
 C30  C18   C  CH3    0  -0.730   -5.8981   5.1835   0.3919
 C30  C19   C  C1     0  -0.268   -4.1927   3.4798  -0.3124
 C30  C20   C  CH2    0  -0.491   -2.9576   4.2966  -0.0994
 C30  C21   C  CH2    0  -0.508   -2.2003   3.8577   1.1665
 C30  C22   C  C      0   0.107   -0.9318   4.6431   1.3711
 C30  C23   C  CH3    0  -0.717   -1.0894   5.9199   2.1445
 C30  C24   C  C1     0  -0.264    0.2505   4.2762   0.8700
 C30  C25   C  CH2    0  -0.499    0.5423   3.0743   0.0283
 C30  C26   C  CH2    0  -0.527    0.8319   3.4676  -1.4312
 C30  C27   C  C      0   0.129    0.9660   2.2565  -2.3197
 C30  C28   C  CH3    0  -0.721   -0.2808   1.8762  -3.0609
 C30  C29   C  C1     0  -0.310    2.0824   1.5328  -2.4211
 C30  C30   C  CH2    0  -0.206    3.3678   1.8038  -1.7120
 C30  C40   C  CH1    0   0.280    7.8275  -1.1986   1.0711
 C30  C42   C  CH1    0  -0.011    9.2375  -2.8204   2.0923
 C30  C43   C  CH2    0  -0.164   10.3511  -2.8881   3.1150
 C30  C45   C  CH1    0  -0.011    9.6879  -3.3622   0.7312
 C30  C47   C  CH1    0   0.050    8.5934  -3.1505  -0.3091
 C30  C49   C  CH1    0  -0.153    8.1998  -1.6784  -0.3346
 C30  C52   C  CH3    0  -0.786    5.9544  -0.4731  -3.1256
 C30  N50   N  NH1    0  -0.617    7.1221  -1.4210  -1.2502
 C30  O31   O  O2     0  -0.620    3.6130   0.7366  -0.8035
 C30  O33   O  OP    -1  -0.785    3.8560   1.9726   1.4246
 C30  O34   O  O      0  -0.784    5.9557   1.4584  -0.0144
 C30  O35   O  O2     0  -0.745    4.5661  -0.4736   1.0225
 C30  O37   O  O      0  -0.794    6.0240   0.0579   3.0721
 C30  O38   O  OP    -1  -0.778    4.6284  -2.1548   2.8897
 C30  O39   O  O2     0  -0.642    6.6446  -1.8459   1.4501
 C30  O41   O  O2     0  -0.494    8.8577  -1.4609   1.9713
 C30  O46   O  OH1    0  -0.675    9.9521  -4.7486   0.7873
 C30  O48   O  OH1    0  -0.665    9.0243  -3.5137  -1.5959
 C30  O53   O  O      0  -0.513    8.2812  -0.1326  -2.7051
 C30  P32   P  P      0   1.356    4.5920   1.0774   0.4744
 C30  P36   P  P      0   1.374    5.4459  -1.0664   2.2780
 C30  H013  H  HCH3   0   0.234  -16.3785  -3.4657   1.7923
 C30  H012  H  HCH3   0   0.235  -15.2779  -4.8059   1.5580
 C30  H011  H  HCH3   0   0.239  -14.6977  -3.1539   1.3635
 C30  H033  H  HCH3   0   0.230  -18.0095  -4.4167   0.0159
 C30  H032  H  HCH3   0   0.235  -17.3848  -4.8128  -1.5874
 C30  H031  H  HCH3   0   0.230  -16.9481  -5.7948  -0.1850
 C30  H041  H  H      0   0.220  -15.7034  -3.4154  -2.2678
 C30  H051  H  HCH2   0   0.234  -14.3385  -1.4310  -1.6997
 C30  H052  H  HCH2   0   0.236  -13.8855  -2.0992  -0.1484
 C30  H061  H  HCH2   0   0.233  -12.6621  -3.9517  -1.2833
 C30  H062  H  HCH2   0   0.227  -13.1183  -3.2965  -2.8472
 C30  H081  H  HCH3   0   0.240  -12.6030  -0.9235  -3.3308
 C30  H083  H  HCH3   0   0.241  -11.8184   0.0251  -2.0786
 C30  H082  H  HCH3   0   0.245  -10.8498  -0.7961  -3.2875
 C30  H091  H  H      0   0.219  -10.6931  -3.2789  -0.3704
 C30  H101  H  HCH2   0   0.234   -8.5398  -2.1707  -0.7930
 C30  H102  H  HCH2   0   0.232   -9.3042  -0.8253  -1.6194
 C30  H111  H  HCH2   0   0.233  -10.3769  -0.0963   0.4958
 C30  H112  H  HCH2   0   0.225   -9.6715  -1.4654   1.3415
 C30  H133  H  HCH3   0   0.233   -7.2401  -1.5808   1.7638
 C30  H132  H  HCH3   0   0.240   -6.6294  -1.1923   0.1686
 C30  H131  H  HCH3   0   0.242   -6.2220  -0.1631   1.5293
 C30  H141  H  H      0   0.220   -9.2577   1.8563   0.5782
 C30  H152  H  HCH2   0   0.235   -7.5205   3.1843   1.6211
 C30  H151  H  HCH2   0   0.236   -6.3674   1.8675   1.6197
 C30  H162  H  HCH2   0   0.234   -6.2019   1.9692  -0.8514
 C30  H161  H  HCH2   0   0.225   -7.3702   3.2791  -0.8914
 C30  H183  H  HCH3   0   0.240   -6.3025   5.1267   1.4057
 C30  H181  H  HCH3   0   0.240   -5.0960   5.9184   0.4025
 C30  H182  H  HCH3   0   0.234   -6.7010   5.5746  -0.2374
 C30  H191  H  H      0   0.219   -4.0101   2.4597  -0.6452
 C30  H202  H  HCH2   0   0.236   -2.2903   4.1774  -0.9588
 C30  H201  H  HCH2   0   0.236   -3.1835   5.3630  -0.0363
 C30  H211  H  HCH2   0   0.237   -2.8600   3.9904   2.0291
 C30  H212  H  HCH2   0   0.239   -1.9971   2.7861   1.1027
 C30  H231  H  HCH3   0   0.233   -1.4291   5.7236   3.1648
 C30  H233  H  HCH3   0   0.235   -0.1582   6.4837   2.2001
 C30  H232  H  HCH3   0   0.230   -1.8446   6.5655   1.6872
 C30  H241  H  H      0   0.219    1.1011   4.9322   1.0457
 C30  H252  H  HCH2   0   0.257    1.4194   2.5538   0.4247
 C30  H251  H  HCH2   0   0.230   -0.2859   2.3629   0.0512
 C30  H261  H  HCH2   0   0.244    0.0148   4.0938  -1.7988
 C30  H262  H  HCH2   0   0.243    1.7266   4.0935  -1.4641
 C30  H282  H  HCH3   0   0.239   -0.5511   2.6490  -3.7850
 C30  H281  H  HCH3   0   0.239   -0.1754   0.9325  -3.5955
 C30  H283  H  HCH3   0   0.231   -1.1288   1.7864  -2.3763
 C30  H291  H  H      0   0.229    2.0769   0.6539  -3.0616
 C30  H301  H  HCH2   0   0.217    4.1896   1.8673  -2.4340
 C30  H302  H  HCH2   0   0.219    3.3241   2.7635  -1.1883
 C30  H401  H  HCH1   0   0.252    7.7009  -0.1141   1.0597
 C30  H421  H  HCH1   0   0.223    8.3947  -3.4288   2.4494
 C30  H431  H  HCH2   0   0.199   10.7266  -3.9179   3.1486
 C30  H432  H  HCH2   0   0.195   11.1840  -2.2531   2.7800
 C30  H451  H  HCH1   0   0.222   10.5801  -2.8053   0.4079
 C30  H471  H  HCH1   0   0.207    7.7197  -3.7505  -0.0090
 C30  H491  H  HCH1   0   0.266    9.0614  -1.0949  -0.6676
 C30  H522  H  HCH3   0   0.251    5.0589  -0.6512  -2.5349
 C30  H523  H  HCH3   0   0.251    5.9037   0.5324  -3.5390
 C30  H521  H  HCH3   0   0.263    5.9598  -1.1748  -3.9615
 C30  H501  H  HNH1   0   0.391    6.1995  -1.7025  -0.9589
 C30  H441  H  HOH1   0   0.455   10.5490  -2.6220   5.0196
 C30  H461  H  HOH1   0   0.460   10.8826  -4.8864   0.9826
 C30  H481  H  HOH1   0   0.448    9.2808  -4.4413  -1.5647
 C30  C51   C  C      0   0.532    7.2282  -0.6365  -2.3367
 C30  O44   O  OH1    0  -0.668    9.8554  -2.4847   4.3685

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
 C30  C01  C02   single  1.500  0.020  1.500
 C30  C03  C02   single  1.502  0.020  1.502
 C30  C02  C04   double  1.336  0.020  1.336
 C30  C04  C05   single  1.497  0.020  1.497
 C30  C05  C06   single  1.536  0.020  1.536
 C30  C06  C07   single  1.503  0.020  1.503
 C30  C16  C15   single  1.538  0.020  1.538
 C30  C16  C17   single  1.505  0.020  1.505
 C30  C15  C14   single  1.497  0.020  1.497
 C30  C07  C08   single  1.508  0.020  1.508
 C30  C07  C09   double  1.334  0.020  1.334
 C30  C17  C18   single  1.501  0.020  1.501
 C30  C17  C19   double  1.335  0.020  1.335
 C30  C13  C12   single  1.501  0.020  1.501
 C30  C14  C12   double  1.336  0.020  1.336
 C30  C19  C20   single  1.496  0.020  1.496
 C30  C09  C10   single  1.496  0.020  1.496
 C30  C12  C11   single  1.505  0.020  1.505
 C30  C28  C27   single  1.499  0.020  1.499
 C30  C20  C21   single  1.539  0.020  1.539
 C30  C10  C11   single  1.539  0.020  1.539
 C30  O37  P36   deloc   1.493  0.020  1.493
 C30  C27  C26   single  1.508  0.020  1.508
 C30  C27  C29   double  1.334  0.020  1.334
 C30  C26  C25   single  1.539  0.020  1.539
 C30  O38  P36   deloc   1.492  0.020  1.492
 C30  C21  C22   single  1.506  0.020  1.506
 C30  C29  C30   single  1.493  0.020  1.493
 C30  C25  C24   single  1.496  0.020  1.496
 C30  P36  O35   single  1.644  0.020  1.644
 C30  P36  O39   single  1.652  0.020  1.652
 C30  C22  C24   double  1.335  0.020  1.335
 C30  C22  C23   single  1.501  0.020  1.501
 C30  C30  O31   single  1.423  0.020  1.423
 C30  O35  P32   single  1.645  0.020  1.645
 C30  O39  C40   single  1.401  0.020  1.401
 C30  C40  C49   single  1.531  0.020  1.531
 C30  C40  O41   single  1.393  0.020  1.393
 C30  O48  C47   single  1.405  0.020  1.405
 C30  C49  C47   single  1.524  0.020  1.524
 C30  C49  N50   single  1.437  0.020  1.437
 C30  C45  C47   single  1.525  0.020  1.525
 C30  C45  O46   single  1.412  0.020  1.412
 C30  C45  C42   single  1.533  0.020  1.533
 C30  C43  O44   single  1.407  0.020  1.407
 C30  C43  C42   single  1.514  0.020  1.514
 C30  O31  P32   single  1.645  0.020  1.645
 C30  N50  C51   single  1.344  0.020  1.344
 C30  P32  O34   deloc   1.498  0.020  1.498
 C30  P32  O33   deloc   1.499  0.020  1.499
 C30  O41  C42   single  1.417  0.020  1.417
 C30  O53  C51   double  1.224  0.020  1.224
 C30  C51  C52   single  1.507  0.020  1.507
 C30  C01  H013  single  0.970  0.020  1.090
 C30  C01  H012  single  0.970  0.020  1.090
 C30  C01  H011  single  0.970  0.020  1.090
 C30  C03  H033  single  0.970  0.020  1.090
 C30  C03  H032  single  0.970  0.020  1.090
 C30  C03  H031  single  0.970  0.020  1.090
 C30  C04  H041  single  0.930  0.020  1.080
 C30  C05  H051  single  0.970  0.020  1.090
 C30  C05  H052  single  0.970  0.020  1.090
 C30  C06  H061  single  0.970  0.020  1.090
 C30  C06  H062  single  0.970  0.020  1.090
 C30  C08  H081  single  0.970  0.020  1.090
 C30  C08  H083  single  0.970  0.020  1.090
 C30  C08  H082  single  0.970  0.020  1.090
 C30  C09  H091  single  0.930  0.020  1.080
 C30  C10  H101  single  0.970  0.020  1.090
 C30  C10  H102  single  0.970  0.020  1.090
 C30  C11  H111  single  0.970  0.020  1.090
 C30  C11  H112  single  0.970  0.020  1.090
 C30  C13  H133  single  0.970  0.020  1.090
 C30  C13  H132  single  0.970  0.020  1.090
 C30  C13  H131  single  0.970  0.020  1.090
 C30  C14  H141  single  0.930  0.020  1.080
 C30  C15  H152  single  0.970  0.020  1.090
 C30  C15  H151  single  0.970  0.020  1.090
 C30  C16  H162  single  0.970  0.020  1.090
 C30  C16  H161  single  0.970  0.020  1.090
 C30  C18  H183  single  0.970  0.020  1.090
 C30  C18  H181  single  0.970  0.020  1.090
 C30  C18  H182  single  0.970  0.020  1.090
 C30  C19  H191  single  0.930  0.020  1.080
 C30  C20  H202  single  0.970  0.020  1.090
 C30  C20  H201  single  0.970  0.020  1.090
 C30  C21  H211  single  0.970  0.020  1.090
 C30  C21  H212  single  0.970  0.020  1.090
 C30  C23  H231  single  0.970  0.020  1.090
 C30  C23  H233  single  0.970  0.020  1.090
 C30  C23  H232  single  0.970  0.020  1.090
 C30  C24  H241  single  0.930  0.020  1.080
 C30  C25  H252  single  0.970  0.020  1.090
 C30  C25  H251  single  0.970  0.020  1.090
 C30  C26  H261  single  0.970  0.020  1.090
 C30  C26  H262  single  0.970  0.020  1.090
 C30  C28  H282  single  0.970  0.020  1.090
 C30  C28  H281  single  0.970  0.020  1.090
 C30  C28  H283  single  0.970  0.020  1.090
 C30  C29  H291  single  0.930  0.020  1.080
 C30  C30  H301  single  0.970  0.020  1.090
 C30  C30  H302  single  0.970  0.020  1.090
 C30  C40  H401  single  0.970  0.020  1.090
 C30  C42  H421  single  0.970  0.020  1.090
 C30  C43  H431  single  0.970  0.020  1.090
 C30  C43  H432  single  0.970  0.020  1.090
 C30  C45  H451  single  0.970  0.020  1.090
 C30  C47  H471  single  0.970  0.020  1.090
 C30  C49  H491  single  0.970  0.020  1.090
 C30  C52  H522  single  0.970  0.020  1.090
 C30  C52  H523  single  0.970  0.020  1.090
 C30  C52  H521  single  0.970  0.020  1.090
 C30  N50  H501  single  0.860  0.020  1.020
 C30  O44  H441  single  0.850  0.020  0.980
 C30  O46  H461  single  0.850  0.020  0.980
 C30  O48  H481  single  0.850  0.020  0.980

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
 C30  H011  C01  H012  107.73  3.000
 C30  H011  C01  H013  107.79  3.000
 C30  H012  C01  H013  106.34  3.000
 C30  H011  C01  C02   113.64  3.000
 C30  H012  C01  C02   110.40  3.000
 C30  H013  C01  C02   110.62  3.000
 C30  C04   C02  C03   120.97  3.000
 C30  C04   C02  C01   124.72  3.000
 C30  C03   C02  C01   114.31  3.000
 C30  H031  C03  H032  108.06  3.000
 C30  H031  C03  H033  106.41  3.000
 C30  H032  C03  H033  107.96  3.000
 C30  H031  C03  C02   111.03  3.000
 C30  H032  C03  C02   112.17  3.000
 C30  H033  C03  C02   110.97  3.000
 C30  H041  C04  C05   114.69  3.000
 C30  H041  C04  C02   117.34  3.000
 C30  C05   C04  C02   127.95  3.000
 C30  H052  C05  H051  106.24  3.000
 C30  H052  C05  C06   108.74  3.000
 C30  H051  C05  C06   109.15  3.000
 C30  H052  C05  C04   111.80  3.000
 C30  H051  C05  C04   108.88  3.000
 C30  C06   C05  C04   111.85  3.000
 C30  H062  C06  H061  106.68  3.000
 C30  H062  C06  C07   109.85  3.000
 C30  H061  C06  C07   110.04  3.000
 C30  H062  C06  C05   108.78  3.000
 C30  H061  C06  C05   108.88  3.000
 C30  C07   C06  C05   112.43  3.000
 C30  C09   C07  C08   122.79  3.000
 C30  C09   C07  C06   120.66  3.000
 C30  C08   C07  C06   116.53  3.000
 C30  H082  C08  H083  106.87  3.000
 C30  H082  C08  H081  107.45  3.000
 C30  H083  C08  H081  107.19  3.000
 C30  H082  C08  C07   111.83  3.000
 C30  H083  C08  C07   111.89  3.000
 C30  H081  C08  C07   111.35  3.000
 C30  H091  C09  C10   115.45  3.000
 C30  H091  C09  C07   118.07  3.000
 C30  C10   C09  C07   126.39  3.000
 C30  H102  C10  H101  106.70  3.000
 C30  H102  C10  C11   108.82  3.000
 C30  H101  C10  C11   109.35  3.000
 C30  H102  C10  C09   111.43  3.000
 C30  H101  C10  C09   109.29  3.000
 C30  C11   C10  C09   111.14  3.000
 C30  H112  C11  H111  106.73  3.000
 C30  H112  C11  C12   109.22  3.000
 C30  H111  C11  C12   110.07  3.000
 C30  H112  C11  C10   108.46  3.000
 C30  H111  C11  C10   108.64  3.000
 C30  C12   C11  C10   113.49  3.000
 C30  C14   C12  C13   124.06  3.000
 C30  C14   C12  C11   120.49  3.000
 C30  C13   C12  C11   115.45  3.000
 C30  H131  C13  H132  107.09  3.000
 C30  H131  C13  H133  107.73  3.000
 C30  H132  C13  H133  106.60  3.000
 C30  H131  C13  C12   113.13  3.000
 C30  H132  C13  C12   111.30  3.000
 C30  H133  C13  C12   110.69  3.000
 C30  H141  C14  C15   115.19  3.000
 C30  H141  C14  C12   117.38  3.000
 C30  C15   C14  C12   127.38  3.000
 C30  H151  C15  H152  106.42  3.000
 C30  H151  C15  C16   108.45  3.000
 C30  H152  C15  C16   109.46  3.000
 C30  H151  C15  C14   111.60  3.000
 C30  H152  C15  C14   109.02  3.000
 C30  C16   C15  C14   111.75  3.000
 C30  H161  C16  H162  106.66  3.000
 C30  H161  C16  C17   109.80  3.000
 C30  H162  C16  C17   110.10  3.000
 C30  H161  C16  C15   108.86  3.000
 C30  H162  C16  C15   108.42  3.000
 C30  C17   C16  C15   112.80  3.000
 C30  C19   C17  C18   124.52  3.000
 C30  C19   C17  C16   120.20  3.000
 C30  C18   C17  C16   115.26  3.000
 C30  H182  C18  H181  107.80  3.000
 C30  H182  C18  H183  106.32  3.000
 C30  H181  C18  H183  107.40  3.000
 C30  H182  C18  C17   110.49  3.000
 C30  H181  C18  C17   113.41  3.000
 C30  H183  C18  C17   111.10  3.000
 C30  H191  C19  C20   114.63  3.000
 C30  H191  C19  C17   117.18  3.000
 C30  C20   C19  C17   128.12  3.000
 C30  H201  C20  H202  106.13  3.000
 C30  H201  C20  C21   109.44  3.000
 C30  H202  C20  C21   108.35  3.000
 C30  H201  C20  C19   111.76  3.000
 C30  H202  C20  C19   109.39  3.000
 C30  C21   C20  C19   111.57  3.000
 C30  H212  C21  H211  106.10  3.000
 C30  H212  C21  C22   111.27  3.000
 C30  H211  C21  C22   109.73  3.000
 C30  H212  C21  C20   108.85  3.000
 C30  H211  C21  C20   108.49  3.000
 C30  C22   C21  C20   112.18  3.000
 C30  C24   C22  C23   121.33  3.000
 C30  C23   C22  C21   115.16  3.000
 C30  C24   C22  C21   123.47  3.000
 C30  H232  C23  H233  107.81  3.000
 C30  H232  C23  H231  106.36  3.000
 C30  H233  C23  H231  108.11  3.000
 C30  H232  C23  C22   111.05  3.000
 C30  H233  C23  C22   112.12  3.000
 C30  H231  C23  C22   111.15  3.000
 C30  H241  C24  C25   115.00  3.000
 C30  H241  C24  C22   117.75  3.000
 C30  C25   C24  C22   127.19  3.000
 C30  H251  C25  H252  106.89  3.000
 C30  H251  C25  C26   109.22  3.000
 C30  H252  C25  C26   108.31  3.000
 C30  H251  C25  C24   111.32  3.000
 C30  H252  C25  C24   109.55  3.000
 C30  C26   C25  C24   111.40  3.000
 C30  H262  C26  H261  105.89  3.000
 C30  H262  C26  C27   111.69  3.000
 C30  H261  C26  C27   109.17  3.000
 C30  H262  C26  C25   109.22  3.000
 C30  H261  C26  C25   108.95  3.000
 C30  C27   C26  C25   111.73  3.000
 C30  C29   C27  C28   121.37  3.000
 C30  C29   C27  C26   123.69  3.000
 C30  C28   C27  C26   114.90  3.000
 C30  H283  C28  H281  108.12  3.000
 C30  H283  C28  H282  106.32  3.000
 C30  H281  C28  H282  108.14  3.000
 C30  H283  C28  C27   110.86  3.000
 C30  H281  C28  C27   112.44  3.000
 C30  H282  C28  C27   110.72  3.000
 C30  H291  C29  C30   115.52  3.000
 C30  H291  C29  C27   118.61  3.000
 C30  C30   C29  C27   125.86  3.000
 C30  H302  C30  H301  107.13  3.000
 C30  H302  C30  O31   111.04  3.000
 C30  H301  C30  O31   109.56  3.000
 C30  H302  C30  C29   110.62  3.000
 C30  H301  C30  C29   110.08  3.000
 C30  O31   C30  C29   108.39  3.000
 C30  H401  C40  O41   106.23  3.000
 C30  H401  C40  O39   111.34  3.000
 C30  O41   C40  O39   111.26  3.000
 C30  H401  C40  C49   109.26  3.000
 C30  O41   C40  C49   110.76  3.000
 C30  O39   C40  C49   107.99  3.000
 C30  H421  C42  O41   110.70  3.000
 C30  H421  C42  C45   108.55  3.000
 C30  O41   C42  C45   110.01  3.000
 C30  H421  C42  C43   108.66  3.000
 C30  O41   C42  C43   107.33  3.000
 C30  C45   C42  C43   111.59  3.000
 C30  H432  C43  H431  107.00  3.000
 C30  H432  C43  O44   111.88  3.000
 C30  H431  C43  O44   111.27  3.000
 C30  H432  C43  C42   109.00  3.000
 C30  H431  C43  C42   108.34  3.000
 C30  O44   C43  C42   109.26  3.000
 C30  H451  C45  O46   110.91  3.000
 C30  H451  C45  C47   108.14  3.000
 C30  O46   C45  C47   107.32  3.000
 C30  H451  C45  C42   108.68  3.000
 C30  O46   C45  C42   111.51  3.000
 C30  C47   C45  C42   110.23  3.000
 C30  H471  C47  O48   110.61  3.000
 C30  H471  C47  C49   109.02  3.000
 C30  O48   C47  C49   108.28  3.000
 C30  H471  C47  C45   107.93  3.000
 C30  C49   C47  C45   109.33  3.000
 C30  O48   C47  C45   111.65  3.000
 C30  H491  C49  N50   107.55  3.000
 C30  H491  C49  C47   108.50  3.000
 C30  N50   C49  C47   112.16  3.000
 C30  H491  C49  C40   107.71  3.000
 C30  N50   C49  C40   110.27  3.000
 C30  C47   C49  C40   110.49  3.000
 C30  H521  C52  H523  107.65  3.000
 C30  H521  C52  H522  108.35  3.000
 C30  H523  C52  H522  108.62  3.000
 C30  H521  C52  C51   109.08  3.000
 C30  H523  C52  C51   109.78  3.000
 C30  H522  C52  C51   113.20  3.000
 C30  H501  N50  C51   117.96  3.000
 C30  H501  N50  C49   116.89  3.000
 C30  C51   N50  C49   124.07  3.000
 C30  P32   O31  C30   116.30  3.000
 C30  P36   O35  P32   125.88  3.000
 C30  P36   O39  C40   122.02  3.000
 C30  C42   O41  C40   115.73  3.000
 C30  H461  O46  C45   109.27  3.000
 C30  H481  O48  C47   107.52  3.000
 C30  O35   P32  O34   111.27  3.000
 C30  O34   P32  O33   120.14  3.000
 C30  O35   P32  O33   110.13  3.000
 C30  O33   P32  O31   108.90  3.000
 C30  O34   P32  O31   109.93  3.000
 C30  O35   P32  O31    93.10  3.000
 C30  O39   P36  O38   105.00  3.000
 C30  O39   P36  O37   109.93  3.000
 C30  O38   P36  O37   122.91  3.000
 C30  O39   P36  O35   100.12  3.000
 C30  O38   P36  O35   106.43  3.000
 C30  O37   P36  O35   110.00  3.000
 C30  O53   C51  N50   123.46  3.000
 C30  O53   C51  C52   121.66  3.000
 C30  N50   C51  C52   114.81  3.000
 C30  H441  O44  C43   107.95  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
 C30  CONST_01  O53   C51  N50  C49     0.00   0.0  0
 C30  CONST_02  C52   C51  N50  C49   180.00   0.0  0
 C30  CONST_03  H501  N50  C51  C52     0.00   0.0  0
 C30  Var_01    O37   P36  O39  C40   -26.73  30.0  1
 C30  Var_02    C05   C04  C02  C01     0.90   0.0  2
 C30  Var_03    C10   C09  C07  C06  -175.88   0.0  2
 C30  Var_04    C15   C14  C12  C11  -177.93   0.0  2
 C30  Var_05    C20   C19  C17  C16  -176.24   0.0  2
 C30  Var_06    C25   C24  C22  C21     0.74   0.0  2
 C30  Var_07    C30   C29  C27  C26    -1.24   0.0  2
 C30  Var_08    C06   C05  C04  C02   110.11  30.0  3
 C30  Var_09    C07   C06  C05  C04   177.74  30.0  3
 C30  Var_10    C08   C07  C06  C05   -68.23  30.0  3
 C30  Var_11    C11   C10  C09  C07   102.34  30.0  3
 C30  Var_12    C12   C11  C10  C09   176.10  30.0  3
 C30  Var_13    C13   C12  C11  C10   -66.65  30.0  1
 C30  Var_14    C16   C15  C14  C12    97.23  30.0  1
 C30  Var_15    C17   C16  C15  C14   177.46  30.0  2
 C30  Var_16    C18   C17  C16  C15   -71.62  30.0  3
 C30  Var_17    C21   C20  C19  C17   104.27  30.0  3
 C30  Var_18    C22   C21  C20  C19   178.24  30.0  3
 C30  Var_19    C24   C22  C21  C20   -89.79  30.0  3
 C30  Var_20    C26   C25  C24  C22   108.19  30.0  1
 C30  Var_21    C27   C26  C25  C24  -173.26  30.0  1
 C30  Var_22    C28   C27  C26  C25    96.24  30.0  1
 C30  Var_23    O31   C30  C29  C27   114.40  30.0  3
 C30  Var_24    O35   P32  O31  C30  -176.15  30.0  3
 C30  Var_25    H033  C03  C02  C01    59.66  30.0  3
 C30  Var_26    H013  C01  C02  C03   -56.97  30.0  3
 C30  Var_27    H081  C08  C07  C06    -9.38  30.0  3
 C30  Var_28    H133  C13  C12  C11   -44.76  30.0  3
 C30  Var_29    H183  C18  C17  C16    66.36  30.0  3
 C30  Var_30    H231  C23  C22  C21    63.09  30.0  3
 C30  Var_31    H282  C28  C27  C26    65.75  30.0  3
 C30  Var_32    H522  C52  C51  N50    23.54  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
 C30  chir_01  C40  O39  C49  O41  positiv
 C30  chir_02  C42  O41  C43  C45  positiv
 C30  chir_03  C45  O46  C42  C47  positiv
 C30  chir_04  C47  O48  C45  C49  negativ
 C30  chir_05  C49  N50  C47  C40  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
 C30  plan-1  C49   0.020
 C30  plan-1  C52   0.020
 C30  plan-1  N50   0.020
 C30  plan-1  O53   0.020
 C30  plan-1  H501  0.020
 C30  plan-1  C51   0.020
 C30  plan-2  C01   0.020
 C30  plan-2  C02   0.020
 C30  plan-2  C03   0.020
 C30  plan-2  C04   0.020
 C30  plan-2  C05   0.020
 C30  plan-2  H041  0.020
 C30  plan-3  C06   0.020
 C30  plan-3  C07   0.020
 C30  plan-3  C08   0.020
 C30  plan-3  C09   0.020
 C30  plan-3  C10   0.020
 C30  plan-3  H091  0.020
 C30  plan-4  C16   0.020
 C30  plan-4  C17   0.020
 C30  plan-4  C18   0.020
 C30  plan-4  C19   0.020
 C30  plan-4  C20   0.020
 C30  plan-4  H191  0.020
 C30  plan-5  C11   0.020
 C30  plan-5  C12   0.020
 C30  plan-5  C13   0.020
 C30  plan-5  C14   0.020
 C30  plan-5  C15   0.020
 C30  plan-5  H141  0.020
 C30  plan-6  C26   0.020
 C30  plan-6  C27   0.020
 C30  plan-6  C28   0.020
 C30  plan-6  C29   0.020
 C30  plan-6  C30   0.020
 C30  plan-6  H291  0.020
 C30  plan-7  C21   0.020
 C30  plan-7  C22   0.020
 C30  plan-7  C23   0.020
 C30  plan-7  C24   0.020
 C30  plan-7  C25   0.020
 C30  plan-7  H241  0.020

