# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 27 16:06:49 2022
#   Inital geometry file: a 295 line input string
#   Ligand name: (3E)-3,4-didehydro-1',2'-dihydro-psi,psi-caroten-1'-yl beta-D-glucopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
#
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
 RG1  RG1  '(3E)-3,4-didehydro-1',2'-dihydro-psi,psi-caroten-1'-yl beta-D-glucopyranoside'  D-saccharide  118  52  .  2019-10-31  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RG1
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
 RG1  C1'  C  CH1   0   0.320  10.4148  -0.8544  60.7778
 RG1  C2'  C  CH1   0   0.006  11.4088  -0.6150  61.9106
 RG1  C3'  C  CH1   0  -0.032  11.3216  -1.7788  62.8907
 RG1  C4'  C  CH1   0   0.023   9.8860  -1.9933  63.3660
 RG1  C5'  C  CH1   0  -0.019   8.9709  -2.1312  62.1487
 RG1  C6'  C  CH2   0  -0.155   7.5101  -2.2266  62.5352
 RG1  O1'  O  O2    0  -0.514  10.4029   0.2389  59.9474
 RG1  O2'  O  OH1   0  -0.665  12.6933  -0.5007  61.3574
 RG1  O3'  O  OH1   0  -0.672  12.1950  -1.5009  63.9651
 RG1  O4'  O  OH1   0  -0.669   9.7764  -3.1645  64.1413
 RG1  O5'  O  O2    0  -0.496   9.1259  -0.9955  61.3253
 RG1  O6'  O  OH1   0  -0.666   6.7455  -2.4401  61.3722
 RG1  C1   C  CT    0   0.213  10.1887   0.0600  58.5342
 RG1  CM1  C  CH3   0  -0.680   8.9440  -0.7754  58.2487
 RG1  CM2  C  CH3   0  -0.671  11.4221  -0.5894  57.9115
 RG1  C2   C  CH2   0  -0.437  10.0167   1.5028  58.0415
 RG1  C3   C  CH2   0  -0.442   9.7261   1.6745  56.5560
 RG1  C4   C  CH2   0  -0.484   9.6781   3.1563  56.1611
 RG1  C5   C  C     0   0.099   9.3138   3.3467  54.7154
 RG1  CM3  C  CH3   0  -0.729   7.8574   3.1981  54.3998
 RG1  C6   C  C1    0  -0.288  10.2718   3.6046  53.8054
 RG1  C7   C  C1    0  -0.255  10.0971   3.7284  52.3775
 RG1  C8   C  C1    0  -0.294  11.1144   3.9718  51.5253
 RG1  C9   C  C     0   0.119  11.0027   4.0435  50.0833
 RG1  CM4  C  CH3   0  -0.762   9.6492   3.8360  49.4717
 RG1  C10  C  C1    0  -0.300  12.1284   4.2763  49.3589
 RG1  C11  C  C1    0  -0.256  12.2425   4.3185  47.9295
 RG1  C12  C  C1    0  -0.290  13.4135   4.5422  47.2892
 RG1  C13  C  C     0   0.120  13.6008   4.5288  45.8574
 RG1  CM5  C  CH3   0  -0.762  12.4094   4.2431  44.9918
 RG1  C14  C  C1    0  -0.304  14.8512   4.7576  45.3701
 RG1  C15  C  C1    0  -0.253  15.2640   4.7255  44.0008
 RG1  C16  C  C1    0  -0.253  16.5382   4.9612  43.5991
 RG1  C17  C  C1    0  -0.302  16.9395   4.8632  42.2291
 RG1  C18  C  C     0   0.118  18.1789   5.0680  41.7049
 RG1  CM6  C  CH3   0  -0.760  19.3691   5.4867  42.5148
 RG1  C19  C  C1    0  -0.286  18.3522   4.8457  40.2901
 RG1  C20  C  C1    0  -0.258  19.5049   4.9861  39.5938
 RG1  C21  C  C1    0  -0.297  19.5936   4.6748  38.1971
 RG1  C22  C  C     0   0.118  20.6887   4.7617  37.3955
 RG1  CM7  C  CH3   0  -0.761  22.0206   5.2720  37.8572
 RG1  C23  C  C1    0  -0.289  20.5632   4.3150  36.0278
 RG1  C24  C  C1    0  -0.257  21.5513   4.2976  35.1032
 RG1  C25  C  C1    0  -0.300  21.3560   3.7777  33.7794
 RG1  C26  C  C     0   0.118  22.2691   3.6997  32.7770
 RG1  CM8  C  CH3   0  -0.761  23.6783   4.1993  32.8912
 RG1  C27  C  C1    0  -0.292  21.8614   3.0911  31.5278
 RG1  C28  C  C1    0  -0.258  22.6414   2.9237  30.4397
 RG1  C29  C  C1    0  -0.278  22.1740   2.2813  29.2329
 RG1  C30  C  C     0   0.076  22.8731   2.0747  28.1015
 RG1  CM9  C  CH3   0  -0.706  22.2479   1.3752  26.9342
 RG1  CM0  C  CH3   0  -0.719  24.2915   2.5017  27.8837
 RG1  H1   H  HCH1  0   0.187  10.6971  -1.7829  60.2502
 RG1  H2   H  HCH1  0   0.208  11.1117   0.3109  62.4299
 RG1  H3   H  HCH1  0   0.218  11.6392  -2.6909  62.3623
 RG1  H4   H  HCH1  0   0.214   9.5655  -1.1093  63.9378
 RG1  H5   H  HCH1  0   0.217   9.2550  -3.0437  61.5969
 RG1  H6   H  HCH2  0   0.194   7.2194  -1.3010  63.0516
 RG1  H7   H  HCH2  0   0.208   7.3946  -3.0460  63.2522
 RG1  H8   H  HOH1  0   0.448  13.3237  -0.4806  62.0856
 RG1  H9   H  HOH1  0   0.458  12.5327  -2.3286  64.3189
 RG1  H10  H  HOH1  0   0.454  10.1170  -2.9827  65.0221
 RG1  H11  H  HOH1  0   0.454   5.8237  -2.5196  61.6328
 RG1  H12  H  HCH3  0   0.236   9.0310  -1.7885  58.6436
 RG1  H13  H  HCH3  0   0.232   8.0487  -0.3170  58.6699
 RG1  H14  H  HCH3  0   0.236   8.7983  -0.8703  57.1728
 RG1  H15  H  HCH3  0   0.234  11.5866  -1.5979  58.2948
 RG1  H16  H  HCH3  0   0.234  11.3099  -0.6787  56.8312
 RG1  H17  H  HCH3  0   0.231  12.3175   0.0009  58.1117
 RG1  H18  H  HCH2  0   0.226  10.9277   2.0572  58.2929
 RG1  H19  H  HCH2  0   0.228   9.2043   1.9646  58.6124
 RG1  H20  H  HCH2  0   0.230   8.7755   1.1998  56.3022
 RG1  H21  H  HCH2  0   0.228  10.4910   1.1830  55.9495
 RG1  H22  H  HCH2  0   0.237  10.6519   3.6074  56.3678
 RG1  H23  H  HCH2  0   0.229   8.9490   3.6708  56.7968
 RG1  H24  H  HCH3  0   0.243   7.2842   3.9768  54.9099
 RG1  H25  H  HCH3  0   0.245   7.6254   3.2595  53.3392
 RG1  H26  H  HCH3  0   0.243   7.4710   2.2446  54.7670
 RG1  H27  H  H     0   0.228  11.2917   3.7131  54.1678
 RG1  H28  H  H     0   0.251   9.0978   3.5974  51.9783
 RG1  H29  H  H     0   0.234  12.1123   4.1057  51.9360
 RG1  H30  H  HCH3  0   0.245   9.2494   2.8533  49.7306
 RG1  H31  H  HCH3  0   0.245   8.9376   4.5728  49.8498
 RG1  H32  H  HCH3  0   0.257   9.6517   3.9138  48.3880
 RG1  H33  H  H     0   0.237  13.0531   4.4252  49.9113
 RG1  H34  H  H     0   0.254  11.3502   4.1398  47.3411
 RG1  H35  H  H     0   0.238  14.3014   4.7271  47.8891
 RG1  H36  H  HCH3  0   0.246  11.9755   3.2709  45.2333
 RG1  H37  H  HCH3  0   0.247  11.6263   4.9864  45.1552
 RG1  H38  H  HCH3  0   0.257  12.6415   4.2445  43.9304
 RG1  H39  H  H     0   0.241  15.6348   4.9691  46.0936
 RG1  H40  H  H     0   0.249  14.5305   4.4804  43.2393
 RG1  H41  H  H     0   0.249  17.2786   5.2141  44.3513
 RG1  H42  H  H     0   0.242  16.1547   4.5706  41.5356
 RG1  H43  H  HCH3  0   0.256  19.1408   5.6158  43.5695
 RG1  H44  H  HCH3  0   0.245  20.1718   4.7505  42.4381
 RG1  H45  H  HCH3  0   0.246  19.7758   6.4326  42.1504
 RG1  H46  H  H     0   0.239  17.4687   4.5162  39.7487
 RG1  H47  H  H     0   0.255  20.3979   5.3210  40.1087
 RG1  H48  H  H     0   0.239  18.6780   4.3029  37.7435
 RG1  H49  H  HCH3  0   0.256  22.0199   5.5795  38.8995
 RG1  H50  H  HCH3  0   0.245  22.7939   4.5106  37.7373
 RG1  H51  H  HCH3  0   0.246  22.3330   6.1336  37.2632
 RG1  H52  H  H     0   0.237  19.5853   3.9393  35.7359
 RG1  H53  H  H     0   0.253  22.5325   4.6713  35.3723
 RG1  H54  H  H     0   0.237  20.3617   3.3886  33.5732
 RG1  H55  H  HCH3  0   0.255  23.8925   4.6545  33.8545
 RG1  H56  H  HCH3  0   0.244  24.3940   3.3878  32.7435
 RG1  H57  H  HCH3  0   0.245  23.8879   4.9464  32.1229
 RG1  H58  H  H     0   0.234  20.8354   2.7332  31.4834
 RG1  H59  H  H     0   0.250  23.6665   3.2755  30.4669
 RG1  H60  H  H     0   0.229  21.1464   1.9265  29.2599
 RG1  H61  H  HCH3  0   0.240  21.2225   1.0683  27.1371
 RG1  H62  H  HCH3  0   0.236  22.2421   2.0196  26.0508
 RG1  H63  H  HCH3  0   0.236  22.8213   0.4854  26.6602
 RG1  H64  H  HCH3  0   0.244  24.7326   3.0222  28.7305
 RG1  H65  H  HCH3  0   0.240  24.9190   1.6356  27.6587
 RG1  H66  H  HCH3  0   0.240  24.3584   3.1615  27.0150

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
 RG1  CM9  C30  single  1.498  0.020  1.498
 RG1  C30  CM0  single  1.497  0.020  1.497
 RG1  C30  C29  double  1.346  0.020  1.346
 RG1  C29  C28  single  1.445  0.020  1.445
 RG1  C28  C27  double  1.349  0.020  1.349
 RG1  C27  C26  single  1.448  0.020  1.448
 RG1  C26  CM8  single  1.500  0.020  1.500
 RG1  C26  C25  double  1.358  0.020  1.358
 RG1  C25  C24  single  1.436  0.020  1.436
 RG1  C24  C23  double  1.353  0.020  1.353
 RG1  C23  C22  single  1.444  0.020  1.444
 RG1  C22  C21  double  1.360  0.020  1.360
 RG1  C22  CM7  single  1.499  0.020  1.499
 RG1  C21  C20  single  1.434  0.020  1.434
 RG1  C20  C19  double  1.354  0.020  1.354
 RG1  C19  C18  single  1.443  0.020  1.443
 RG1  C18  C17  double  1.361  0.020  1.361
 RG1  C18  CM6  single  1.499  0.020  1.499
 RG1  C17  C16  single  1.431  0.020  1.431
 RG1  C16  C15  double  1.357  0.020  1.357
 RG1  C15  C14  single  1.431  0.020  1.431
 RG1  CM5  C13  single  1.500  0.020  1.500
 RG1  C14  C13  double  1.361  0.020  1.361
 RG1  C13  C12  single  1.444  0.020  1.444
 RG1  C12  C11  double  1.353  0.020  1.353
 RG1  C11  C10  single  1.435  0.020  1.435
 RG1  C10  C9   double  1.359  0.020  1.359
 RG1  CM4  C9   single  1.500  0.020  1.500
 RG1  C9   C8   single  1.448  0.020  1.448
 RG1  C8   C7   double  1.349  0.020  1.349
 RG1  C7   C6   single  1.444  0.020  1.444
 RG1  C6   C5   double  1.346  0.020  1.346
 RG1  CM3  C5   single  1.498  0.020  1.498
 RG1  C5   C4   single  1.503  0.020  1.503
 RG1  C4   C3   single  1.534  0.020  1.534
 RG1  C3   C2   single  1.523  0.020  1.523
 RG1  C2   C1   single  1.534  0.020  1.534
 RG1  CM2  C1   single  1.527  0.020  1.527
 RG1  CM1  C1   single  1.526  0.020  1.526
 RG1  C1   O1'  single  1.441  0.020  1.441
 RG1  O1'  C1'  single  1.373  0.020  1.373
 RG1  C1'  O5'  single  1.407  0.020  1.407
 RG1  C1'  C2'  single  1.526  0.020  1.526
 RG1  O5'  C5'  single  1.411  0.020  1.411
 RG1  O2'  C2'  single  1.403  0.020  1.403
 RG1  O6'  C6'  single  1.408  0.020  1.408
 RG1  C2'  C3'  single  1.524  0.020  1.524
 RG1  C5'  C6'  single  1.514  0.020  1.514
 RG1  C5'  C4'  single  1.529  0.020  1.529
 RG1  C3'  C4'  single  1.527  0.020  1.527
 RG1  C3'  O3'  single  1.412  0.020  1.412
 RG1  C4'  O4'  single  1.409  0.020  1.409
 RG1  C1'  H1   single  0.970  0.020  1.090
 RG1  C2'  H2   single  0.970  0.020  1.090
 RG1  C3'  H3   single  0.970  0.020  1.090
 RG1  C4'  H4   single  0.970  0.020  1.090
 RG1  C5'  H5   single  0.970  0.020  1.090
 RG1  C6'  H6   single  0.970  0.020  1.090
 RG1  C6'  H7   single  0.970  0.020  1.090
 RG1  O2'  H8   single  0.850  0.020  0.980
 RG1  O3'  H9   single  0.850  0.020  0.980
 RG1  O4'  H10  single  0.850  0.020  0.980
 RG1  O6'  H11  single  0.850  0.020  0.980
 RG1  CM1  H12  single  0.970  0.020  1.090
 RG1  CM1  H13  single  0.970  0.020  1.090
 RG1  CM1  H14  single  0.970  0.020  1.090
 RG1  CM2  H15  single  0.970  0.020  1.090
 RG1  CM2  H16  single  0.970  0.020  1.090
 RG1  CM2  H17  single  0.970  0.020  1.090
 RG1  C2   H18  single  0.970  0.020  1.090
 RG1  C2   H19  single  0.970  0.020  1.090
 RG1  C3   H20  single  0.970  0.020  1.090
 RG1  C3   H21  single  0.970  0.020  1.090
 RG1  C4   H22  single  0.970  0.020  1.090
 RG1  C4   H23  single  0.970  0.020  1.090
 RG1  CM3  H24  single  0.970  0.020  1.090
 RG1  CM3  H25  single  0.970  0.020  1.090
 RG1  CM3  H26  single  0.970  0.020  1.090
 RG1  C6   H27  single  0.930  0.020  1.080
 RG1  C7   H28  single  0.930  0.020  1.080
 RG1  C8   H29  single  0.930  0.020  1.080
 RG1  CM4  H30  single  0.970  0.020  1.090
 RG1  CM4  H31  single  0.970  0.020  1.090
 RG1  CM4  H32  single  0.970  0.020  1.090
 RG1  C10  H33  single  0.930  0.020  1.080
 RG1  C11  H34  single  0.930  0.020  1.080
 RG1  C12  H35  single  0.930  0.020  1.080
 RG1  CM5  H36  single  0.970  0.020  1.090
 RG1  CM5  H37  single  0.970  0.020  1.090
 RG1  CM5  H38  single  0.970  0.020  1.090
 RG1  C14  H39  single  0.930  0.020  1.080
 RG1  C15  H40  single  0.930  0.020  1.080
 RG1  C16  H41  single  0.930  0.020  1.080
 RG1  C17  H42  single  0.930  0.020  1.080
 RG1  CM6  H43  single  0.970  0.020  1.090
 RG1  CM6  H44  single  0.970  0.020  1.090
 RG1  CM6  H45  single  0.970  0.020  1.090
 RG1  C19  H46  single  0.930  0.020  1.080
 RG1  C20  H47  single  0.930  0.020  1.080
 RG1  C21  H48  single  0.930  0.020  1.080
 RG1  CM7  H49  single  0.970  0.020  1.090
 RG1  CM7  H50  single  0.970  0.020  1.090
 RG1  CM7  H51  single  0.970  0.020  1.090
 RG1  C23  H52  single  0.930  0.020  1.080
 RG1  C24  H53  single  0.930  0.020  1.080
 RG1  C25  H54  single  0.930  0.020  1.080
 RG1  CM8  H55  single  0.970  0.020  1.090
 RG1  CM8  H56  single  0.970  0.020  1.090
 RG1  CM8  H57  single  0.970  0.020  1.090
 RG1  C27  H58  single  0.930  0.020  1.080
 RG1  C28  H59  single  0.930  0.020  1.080
 RG1  C29  H60  single  0.930  0.020  1.080
 RG1  CM9  H61  single  0.970  0.020  1.090
 RG1  CM9  H62  single  0.970  0.020  1.090
 RG1  CM9  H63  single  0.970  0.020  1.090
 RG1  CM0  H64  single  0.970  0.020  1.090
 RG1  CM0  H65  single  0.970  0.020  1.090
 RG1  CM0  H66  single  0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 RG1  H1   C1'  O5'  109.61  3.000
 RG1  H1   C1'  O1'  112.50  3.000
 RG1  O5'  C1'  O1'  107.89  3.000
 RG1  H1   C1'  C2'  108.66  3.000
 RG1  O5'  C1'  C2'  108.87  3.000
 RG1  O1'  C1'  C2'  109.25  3.000
 RG1  H2   C2'  O2'  111.35  3.000
 RG1  H2   C2'  C3'  108.85  3.000
 RG1  O2'  C2'  C3'  111.60  3.000
 RG1  H2   C2'  C1'  107.81  3.000
 RG1  C3'  C2'  C1'  108.68  3.000
 RG1  O2'  C2'  C1'  108.44  3.000
 RG1  H3   C3'  O3'  110.47  3.000
 RG1  H3   C3'  C4'  107.71  3.000
 RG1  O3'  C3'  C4'  111.85  3.000
 RG1  H3   C3'  C2'  107.91  3.000
 RG1  O3'  C3'  C2'  107.68  3.000
 RG1  C4'  C3'  C2'  111.18  3.000
 RG1  H4   C4'  O4'  111.05  3.000
 RG1  H4   C4'  C5'  108.16  3.000
 RG1  O4'  C4'  C5'  108.45  3.000
 RG1  H4   C4'  C3'  108.82  3.000
 RG1  O4'  C4'  C3'  111.18  3.000
 RG1  C5'  C4'  C3'  109.11  3.000
 RG1  H5   C5'  O5'  110.21  3.000
 RG1  H5   C5'  C6'  108.90  3.000
 RG1  O5'  C5'  C6'  107.80  3.000
 RG1  H5   C5'  C4'  108.57  3.000
 RG1  C6'  C5'  C4'  112.32  3.000
 RG1  O5'  C5'  C4'  109.03  3.000
 RG1  H7   C6'  H6   107.14  3.000
 RG1  H7   C6'  O6'  111.73  3.000
 RG1  H6   C6'  O6'  111.84  3.000
 RG1  H7   C6'  C5'  108.43  3.000
 RG1  H6   C6'  C5'  108.79  3.000
 RG1  O6'  C6'  C5'  108.82  3.000
 RG1  C1   O1'  C1'  119.72  3.000
 RG1  H8   O2'  C2'  107.62  3.000
 RG1  H9   O3'  C3'  109.14  3.000
 RG1  H10  O4'  C4'  108.62  3.000
 RG1  C5'  O5'  C1'  114.09  3.000
 RG1  H11  O6'  C6'  108.02  3.000
 RG1  C2   C1   CM2  111.08  3.000
 RG1  CM2  C1   CM1  110.47  3.000
 RG1  C2   C1   CM1  111.30  3.000
 RG1  CM1  C1   O1'  111.89  3.000
 RG1  CM2  C1   O1'  109.44  3.000
 RG1  C2   C1   O1'  102.41  3.000
 RG1  H14  CM1  H13  107.94  3.000
 RG1  H14  CM1  H12  106.69  3.000
 RG1  H13  CM1  H12  108.42  3.000
 RG1  H14  CM1  C1   109.96  3.000
 RG1  H13  CM1  C1   111.55  3.000
 RG1  H12  CM1  C1   112.07  3.000
 RG1  H17  CM2  H16  108.10  3.000
 RG1  H17  CM2  H15  108.17  3.000
 RG1  H16  CM2  H15  106.73  3.000
 RG1  H17  CM2  C1   110.98  3.000
 RG1  H16  CM2  C1   110.86  3.000
 RG1  H15  CM2  C1   111.82  3.000
 RG1  H19  C2   H18  106.50  3.000
 RG1  H19  C2   C3   108.62  3.000
 RG1  H18  C2   C3   108.99  3.000
 RG1  H19  C2   C1   108.20  3.000
 RG1  H18  C2   C1   108.00  3.000
 RG1  C3   C2   C1   116.13  3.000
 RG1  H21  C3   H20  106.54  3.000
 RG1  H21  C3   C4   108.27  3.000
 RG1  H20  C3   C4   109.43  3.000
 RG1  H21  C3   C2   110.91  3.000
 RG1  H20  C3   C2   110.10  3.000
 RG1  C4   C3   C2   111.46  3.000
 RG1  H23  C4   H22  106.82  3.000
 RG1  H23  C4   C5   109.72  3.000
 RG1  H22  C4   C5   110.22  3.000
 RG1  H23  C4   C3   108.96  3.000
 RG1  H22  C4   C3   108.78  3.000
 RG1  C5   C4   C3   112.18  3.000
 RG1  C6   C5   CM3  124.65  3.000
 RG1  CM3  C5   C4   115.20  3.000
 RG1  C6   C5   C4   120.13  3.000
 RG1  H26  CM3  H25  107.56  3.000
 RG1  H26  CM3  H24  106.23  3.000
 RG1  H25  CM3  H24  107.64  3.000
 RG1  H26  CM3  C5   111.09  3.000
 RG1  H25  CM3  C5   114.04  3.000
 RG1  H24  CM3  C5   109.93  3.000
 RG1  H27  C6   C7   115.74  3.000
 RG1  H27  C6   C5   117.46  3.000
 RG1  C7   C6   C5   126.78  3.000
 RG1  H28  C7   C8   118.96  3.000
 RG1  H28  C7   C6   117.73  3.000
 RG1  C8   C7   C6   123.29  3.000
 RG1  H29  C8   C9   116.15  3.000
 RG1  H29  C8   C7   118.39  3.000
 RG1  C9   C8   C7   125.44  3.000
 RG1  C10  C9   CM4  123.65  3.000
 RG1  CM4  C9   C8   117.95  3.000
 RG1  C10  C9   C8   118.39  3.000
 RG1  H32  CM4  H31  107.37  3.000
 RG1  H32  CM4  H30  107.57  3.000
 RG1  H31  CM4  H30  106.66  3.000
 RG1  H32  CM4  C9   113.25  3.000
 RG1  H31  CM4  C9   110.71  3.000
 RG1  H30  CM4  C9   110.99  3.000
 RG1  H33  C10  C11  115.75  3.000
 RG1  H33  C10  C9   117.21  3.000
 RG1  C11  C10  C9   127.02  3.000
 RG1  H34  C11  C12  118.87  3.000
 RG1  H34  C11  C10  118.08  3.000
 RG1  C12  C11  C10  123.03  3.000
 RG1  H35  C12  C13  116.28  3.000
 RG1  H35  C12  C11  118.27  3.000
 RG1  C13  C12  C11  125.44  3.000
 RG1  C14  C13  CM5  123.71  3.000
 RG1  C14  C13  C12  118.20  3.000
 RG1  CM5  C13  C12  118.09  3.000
 RG1  H38  CM5  H37  107.37  3.000
 RG1  H38  CM5  H36  107.58  3.000
 RG1  H37  CM5  H36  106.74  3.000
 RG1  H38  CM5  C13  113.19  3.000
 RG1  H37  CM5  C13  110.71  3.000
 RG1  H36  CM5  C13  110.96  3.000
 RG1  H39  C14  C15  115.68  3.000
 RG1  H39  C14  C13  117.16  3.000
 RG1  C15  C14  C13  127.15  3.000
 RG1  H40  C15  C16  117.79  3.000
 RG1  H40  C15  C14  118.79  3.000
 RG1  C16  C15  C14  123.41  3.000
 RG1  H41  C16  C17  119.23  3.000
 RG1  H41  C16  C15  118.42  3.000
 RG1  C17  C16  C15  122.34  3.000
 RG1  H42  C17  C18  116.87  3.000
 RG1  H42  C17  C16  115.26  3.000
 RG1  C18  C17  C16  127.86  3.000
 RG1  C19  C18  CM6  118.52  3.000
 RG1  CM6  C18  C17  123.83  3.000
 RG1  C19  C18  C17  117.64  3.000
 RG1  H45  CM6  H44  106.67  3.000
 RG1  H45  CM6  H43  107.40  3.000
 RG1  H44  CM6  H43  107.62  3.000
 RG1  H45  CM6  C18  110.93  3.000
 RG1  H44  CM6  C18  110.94  3.000
 RG1  H43  CM6  C18  112.99  3.000
 RG1  H46  C19  C20  117.85  3.000
 RG1  H46  C19  C18  115.94  3.000
 RG1  C20  C19  C18  126.20  3.000
 RG1  H47  C20  C21  118.62  3.000
 RG1  H47  C20  C19  119.29  3.000
 RG1  C21  C20  C19  122.08  3.000
 RG1  H48  C21  C22  117.00  3.000
 RG1  H48  C21  C20  115.38  3.000
 RG1  C22  C21  C20  127.60  3.000
 RG1  C23  C22  CM7  118.30  3.000
 RG1  CM7  C22  C21  123.75  3.000
 RG1  C23  C22  C21  117.93  3.000
 RG1  H51  CM7  H50  106.73  3.000
 RG1  H51  CM7  H49  107.38  3.000
 RG1  H50  CM7  H49  107.64  3.000
 RG1  H51  CM7  C22  110.81  3.000
 RG1  H50  CM7  C22  110.97  3.000
 RG1  H49  CM7  C22  113.02  3.000
 RG1  H52  C23  C24  117.95  3.000
 RG1  H52  C23  C22  116.05  3.000
 RG1  C24  C23  C22  125.98  3.000
 RG1  H53  C24  C25  118.49  3.000
 RG1  H53  C24  C23  119.13  3.000
 RG1  C25  C24  C23  122.37  3.000
 RG1  H54  C25  C26  117.02  3.000
 RG1  H54  C25  C24  115.39  3.000
 RG1  C26  C25  C24  127.58  3.000
 RG1  C27  C26  CM8  118.05  3.000
 RG1  CM8  C26  C25  123.82  3.000
 RG1  C27  C26  C25  118.13  3.000
 RG1  H57  CM8  H56  106.71  3.000
 RG1  H57  CM8  H55  107.42  3.000
 RG1  H56  CM8  H55  107.57  3.000
 RG1  H57  CM8  C26  110.78  3.000
 RG1  H56  CM8  C26  110.98  3.000
 RG1  H55  CM8  C26  113.09  3.000
 RG1  H58  C27  C28  118.14  3.000
 RG1  H58  C27  C26  116.05  3.000
 RG1  C28  C27  C26  125.81  3.000
 RG1  H59  C28  C29  118.10  3.000
 RG1  H59  C28  C27  119.09  3.000
 RG1  C29  C28  C27  122.81  3.000
 RG1  H60  C29  C30  117.49  3.000
 RG1  H60  C29  C28  115.47  3.000
 RG1  C30  C29  C28  127.04  3.000
 RG1  CM0  C30  CM9  114.54  3.000
 RG1  CM0  C30  C29  124.79  3.000
 RG1  CM9  C30  C29  120.67  3.000
 RG1  H63  CM9  H62  106.26  3.000
 RG1  H63  CM9  H61  108.12  3.000
 RG1  H62  CM9  H61  108.15  3.000
 RG1  H63  CM9  C30  110.88  3.000
 RG1  H62  CM9  C30  110.89  3.000
 RG1  H61  CM9  C30  112.29  3.000
 RG1  H66  CM0  H65  106.23  3.000
 RG1  H66  CM0  H64  107.76  3.000
 RG1  H65  CM0  H64  107.86  3.000
 RG1  H66  CM0  C30  110.23  3.000
 RG1  H65  CM0  C30  110.36  3.000
 RG1  H64  CM0  C30  114.05  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
 RG1  Var_01  C2   C1   O1'  C1'   170.90  30.0  3
 RG1  Var_02  C7   C6   C5   C4    175.83   0.0  2
 RG1  Var_03  C9   C8   C7   C6    176.98   0.0  2
 RG1  Var_04  C11  C10  C9   C8    176.74   0.0  2
 RG1  Var_05  C13  C12  C11  C10   176.69   0.0  2
 RG1  Var_06  C15  C14  C13  C12   176.79   0.0  2
 RG1  Var_07  C17  C16  C15  C14   177.07   0.0  2
 RG1  Var_08  C19  C18  C17  C16   177.08   0.0  2
 RG1  Var_09  C21  C20  C19  C18   176.71   0.0  2
 RG1  Var_10  C23  C22  C21  C20   176.28   0.0  2
 RG1  Var_11  C25  C24  C23  C22   177.02   0.0  2
 RG1  Var_12  C27  C26  C25  C24   177.89   0.0  2
 RG1  Var_13  C29  C28  C27  C26   178.69   0.0  2
 RG1  Var_14  CM9  C30  C29  C28   179.30   0.0  2
 RG1  Var_15  C3   C2   C1   O1'  -178.25  30.0  1
 RG1  Var_16  C4   C3   C2   C1   -175.76  30.0  1
 RG1  Var_17  C5   C4   C3   C2   -176.69  30.0  1
 RG1  Var_18  C6   C5   C4   C3   -100.60  30.0  1
 RG1  Var_19  C8   C7   C6   C5   -179.09  30.0  1
 RG1  Var_20  C10  C9   C8   C7   -178.94  30.0  1
 RG1  Var_21  C12  C11  C10  C9   -179.16  30.0  1
 RG1  Var_22  CM5  C13  C12  C11    -0.08  30.0  1
 RG1  Var_23  C16  C15  C14  C13  -179.71  30.0  1
 RG1  Var_24  C18  C17  C16  C15  -179.69  30.0  1
 RG1  Var_25  C20  C19  C18  C17  -179.44  30.0  1
 RG1  Var_26  C22  C21  C20  C19  -179.36  30.0  2
 RG1  Var_27  C24  C23  C22  C21  -178.28  30.0  2
 RG1  Var_28  C26  C25  C24  C23  -179.49  30.0  1
 RG1  Var_29  C28  C27  C26  C25  -179.40  30.0  2
 RG1  Var_30  C30  C29  C28  C27   179.73  30.0  2
 RG1  Var_31  H15  CM2  C1   O1'    64.57  30.0  3
 RG1  Var_32  H12  CM1  C1   O1'   -62.90  30.0  3
 RG1  Var_33  H24  CM3  C5   C4     63.71  30.0  3
 RG1  Var_34  H30  CM4  C9   C8    -59.36  30.0  3
 RG1  Var_35  H36  CM5  C13  C12   -58.46  30.0  3
 RG1  Var_36  H43  CM6  C18  C17    -0.27  30.0  3
 RG1  Var_37  H49  CM7  C22  C21    -0.75  30.0  3
 RG1  Var_38  H55  CM8  C26  C25    -1.34  30.0  3
 RG1  Var_39  H61  CM9  C30  C29    -0.94  30.0  3
 RG1  Var_40  H64  CM0  C30  C29    -0.78  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
 RG1  chir_01  C1'  O1'  O5'  C2'  positiv
 RG1  chir_02  C2'  O2'  C1'  C3'  negativ
 RG1  chir_03  C3'  O3'  C2'  C4'  positiv
 RG1  chir_04  C4'  O4'  C3'  C5'  negativ
 RG1  chir_05  C5'  O5'  C4'  C6'  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
 RG1  plan-1   C12  0.020
 RG1  plan-1   C13  0.020
 RG1  plan-1   CM5  0.020
 RG1  plan-1   C14  0.020
 RG1  plan-1   C15  0.020
 RG1  plan-1   H39  0.020
 RG1  plan-2   C10  0.020
 RG1  plan-2   C11  0.020
 RG1  plan-2   C12  0.020
 RG1  plan-2   C13  0.020
 RG1  plan-2   H34  0.020
 RG1  plan-2   H35  0.020
 RG1  plan-3   C8   0.020
 RG1  plan-3   C9   0.020
 RG1  plan-3   CM4  0.020
 RG1  plan-3   C10  0.020
 RG1  plan-3   C11  0.020
 RG1  plan-3   H33  0.020
 RG1  plan-4   C6   0.020
 RG1  plan-4   C7   0.020
 RG1  plan-4   C8   0.020
 RG1  plan-4   C9   0.020
 RG1  plan-4   H28  0.020
 RG1  plan-4   H29  0.020
 RG1  plan-5   C4   0.020
 RG1  plan-5   C5   0.020
 RG1  plan-5   CM3  0.020
 RG1  plan-5   C6   0.020
 RG1  plan-5   C7   0.020
 RG1  plan-5   H27  0.020
 RG1  plan-6   C28  0.020
 RG1  plan-6   C29  0.020
 RG1  plan-6   C30  0.020
 RG1  plan-6   CM9  0.020
 RG1  plan-6   CM0  0.020
 RG1  plan-6   H60  0.020
 RG1  plan-7   C26  0.020
 RG1  plan-7   C27  0.020
 RG1  plan-7   C28  0.020
 RG1  plan-7   C29  0.020
 RG1  plan-7   H58  0.020
 RG1  plan-7   H59  0.020
 RG1  plan-8   C24  0.020
 RG1  plan-8   C25  0.020
 RG1  plan-8   C26  0.020
 RG1  plan-8   CM8  0.020
 RG1  plan-8   C27  0.020
 RG1  plan-8   H54  0.020
 RG1  plan-9   C22  0.020
 RG1  plan-9   C23  0.020
 RG1  plan-9   C24  0.020
 RG1  plan-9   C25  0.020
 RG1  plan-9   H52  0.020
 RG1  plan-9   H53  0.020
 RG1  plan-10  C20  0.020
 RG1  plan-10  C21  0.020
 RG1  plan-10  C22  0.020
 RG1  plan-10  CM7  0.020
 RG1  plan-10  C23  0.020
 RG1  plan-10  H48  0.020
 RG1  plan-11  C18  0.020
 RG1  plan-11  C19  0.020
 RG1  plan-11  C20  0.020
 RG1  plan-11  C21  0.020
 RG1  plan-11  H46  0.020
 RG1  plan-11  H47  0.020
 RG1  plan-12  C16  0.020
 RG1  plan-12  C17  0.020
 RG1  plan-12  C18  0.020
 RG1  plan-12  CM6  0.020
 RG1  plan-12  C19  0.020
 RG1  plan-12  H42  0.020
 RG1  plan-13  C14  0.020
 RG1  plan-13  C15  0.020
 RG1  plan-13  C16  0.020
 RG1  plan-13  C17  0.020
 RG1  plan-13  H40  0.020
 RG1  plan-13  H41  0.020

