# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 25 11:50:03 2020
#   Inital geometry file: a 339 line input string
#   Ligand name: (4R,5R,9S,10S,11S)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodecanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H]1CC(=C/C=C/C(=O)O[C@@H]([C@@H](C)/C=C/[C@@H](C[C@H](OC)[C@@H](C)/C=C/[C@H](C[C@H](OC)[C@@H](C)[C@H]2CC(=CC(=O)O2)C1)OC)OC)[C@@H](C)[C@@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@@H](CCC(O)=O)OC)/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
 RGC  RGC  '(4R,5R,9S,10S,11S)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodecanoic acid'  ligand  149  66  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_RGC
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
 RGC  O1    O  O      0  -0.438   2.3690   -3.7952   -4.6248
 RGC  C1    C  C      0   0.587   2.8764   -4.0222   -3.5548
 RGC  O25   O  O2     0  -0.491   2.6187   -3.3393   -2.4344
 RGC  C2    C  C1     0  -0.437   3.8726   -5.0661   -3.2829
 RGC  C3    C  C1     0  -0.198   4.5421   -5.6907   -4.2662
 RGC  C4    C  C1     0  -0.291   5.5412   -6.6925   -3.9754
 RGC  C5    C  C      0   0.126   6.3069   -7.3645   -4.8545
 RGC  C38   C  CH3    0  -0.781   6.3140   -7.1468   -6.3314
 RGC  C6    C  CH2    0  -0.556   7.2183   -8.4443   -4.3262
 RGC  C7    C  CH1    0   0.044   6.4383   -9.7368   -4.0440
 RGC  O7    O  O2     0  -0.477   5.7746  -10.2430   -5.1757
 RGC  C48   C  CH3    0  -0.426   6.5791  -10.7784   -6.1999
 RGC  C8    C  CH2    0  -0.572   7.3050  -10.7890   -3.3277
 RGC  C9    C  C      0   0.213   6.4305  -11.8648   -2.7777
 RGC  C39   C  C1     0  -0.481   6.2607  -13.0560   -3.3609
 RGC  C40   C  C      0   0.553   5.3737  -14.0698   -2.7831
 RGC  O40   O  O      0  -0.450   5.3891  -15.2350   -3.1046
 RGC  C10   C  CH2    0  -0.533   5.6577  -11.5670   -1.5302
 RGC  C11   C  CH1    0   0.033   4.3235  -12.2775   -1.5931
 RGC  O11   O  O2     0  -0.455   4.5161  -13.6808   -1.8362
 RGC  C12   C  CH1    0  -0.327   3.4617  -12.1188   -0.3410
 RGC  C41   C  CH3    0  -0.662   4.0308  -12.8944    0.8456
 RGC  C13   C  CH1    0   0.094   1.9938  -12.5044   -0.6315
 RGC  O13   O  O2     0  -0.491   1.2385  -12.6621    0.5532
 RGC  C49   C  CH3    0  -0.421   1.0075  -11.4976    1.3090
 RGC  C14   C  CH2    0  -0.548   1.3301  -11.5348   -1.6116
 RGC  C15   C  CH1    0   0.048  -0.1084  -11.8867   -1.9548
 RGC  O15   O  O2     0  -0.493  -0.1197  -13.2039   -2.4837
 RGC  C50   C  CH3    0  -0.403  -1.3225  -13.8976   -2.2720
 RGC  C16   C  C1     0  -0.244  -0.7432  -10.9419   -2.9396
 RGC  C17   C  C1     0  -0.166  -0.2663   -9.7742   -3.3595
 RGC  C18   C  CH1    0  -0.343  -0.9757   -8.8916   -4.3423
 RGC  C42   C  CH3    0  -0.665  -0.0124   -8.3211   -5.3814
 RGC  C19   C  CH1    0   0.104  -1.7807   -7.7814   -3.6335
 RGC  O19   O  O2     0  -0.477  -2.7873   -8.3477   -2.8276
 RGC  C51   C  CH3    0  -0.401  -3.9760   -8.6440   -3.5081
 RGC  C20   C  CH2    0  -0.486  -0.9326   -6.8552   -2.7670
 RGC  C21   C  CH1    0   0.010  -1.5634   -5.4840   -2.5501
 RGC  O21   O  O2     0  -0.478  -2.7589   -5.6454   -1.8147
 RGC  C52   C  CH3    0  -0.395  -3.5847   -4.5102   -1.8199
 RGC  C22   C  C1     0  -0.240  -0.6299   -4.5366   -1.8528
 RGC  C23   C  C1     0  -0.157  -0.2763   -3.3610   -2.3582
 RGC  C24   C  CH1    0  -0.344   0.5802   -2.3412   -1.6706
 RGC  C43   C  CH3    0  -0.674  -0.2134   -1.0417   -1.5187
 RGC  C25   C  CH1    0   0.068   1.8693   -2.1199   -2.4698
 RGC  C26   C  CH1    0  -0.302   2.7948   -1.0060   -1.9440
 RGC  C44   C  CH3    0  -0.686   3.1937   -1.2449   -0.4895
 RGC  C27   C  CH1    0   0.096   3.9856   -0.8384   -2.9146
 RGC  O27   O  O2     0  -0.475   3.5075   -0.6492   -4.2348
 RGC  C53   C  CH3    0  -0.424   2.7174    0.4899   -4.4648
 RGC  C28   C  CH1    0  -0.287   5.0560    0.2198   -2.5525
 RGC  C45   C  CH3    0  -0.673   5.9964   -0.2440   -1.4334
 RGC  C29   C  CH2    0  -0.416   5.9060    0.5845   -3.7838
 RGC  C30   C  CH2    0  -0.605   6.5717   -0.6083   -4.4511
 RGC  C31   C  C      0   0.425   7.6044   -0.2702   -5.4907
 RGC  O31   O  O      0  -0.403   7.9280    0.8689   -5.7414
 RGC  C32   C  CH1    0  -0.377   8.2556   -1.4567   -6.1858
 RGC  C46   C  CH3    0  -0.653   9.7762   -1.3708   -6.0745
 RGC  C33   C  CH1    0   0.088   7.8028   -1.5945   -7.6479
 RGC  O33   O  O2     0  -0.489   8.2421   -0.4552   -8.3565
 RGC  C54   C  CH3    0  -0.405   8.4777   -0.6838   -9.7217
 RGC  C34   C  CH2    0  -0.456   6.3009   -1.8174   -7.8300
 RGC  C35   C  CH2    0  -0.590   5.8131   -3.1592   -7.2977
 RGC  O2    O  OC    -1  -0.601   4.1412   -4.8132   -7.6309
 RGC  C36   C  C      0   0.446   4.4522   -3.6214   -7.8495
 RGC  O3    O  O      0  -0.605   3.7633   -2.7915   -8.4718
 RGC  H2    H  H      0   0.258   4.0928   -5.2856   -2.2435
 RGC  H3    H  H      0   0.302   4.3336   -5.4243   -5.2995
 RGC  H4    H  H      0   0.234   5.6644   -6.9329   -2.9214
 RGC  H381  H  HCH3   0   0.247   6.0407   -8.0679   -6.8517
 RGC  H382  H  HCH3   0   0.239   7.3285   -6.9034   -6.6590
 RGC  H383  H  HCH3   0   0.285   5.6513   -6.3536   -6.6716
 RGC  H61   H  HCH2   0   0.256   8.0473   -8.6239   -5.0153
 RGC  H62   H  HCH2   0   0.266   7.6644   -8.1253   -3.3814
 RGC  H7    H  HCH1   0   0.252   5.6257   -9.4577   -3.3652
 RGC  H481  H  HCH3   0   0.217   6.9906  -11.7590   -5.9434
 RGC  H482  H  HCH3   0   0.213   7.4129  -10.1280   -6.4807
 RGC  H483  H  HCH3   0   0.243   5.9437  -10.9008   -7.0764
 RGC  H81   H  HCH2   0   0.276   7.8248  -10.2903   -2.5051
 RGC  H82   H  HCH2   0   0.271   8.0719  -11.1949   -3.9901
 RGC  H39   H  H      0   0.266   6.8096  -13.3470   -4.2474
 RGC  H101  H  HCH2   0   0.286   6.2484  -11.8690   -0.6589
 RGC  H102  H  HCH2   0   0.273   5.4812  -10.4952   -1.4219
 RGC  H11   H  HCH1   0   0.261   3.7922  -11.8671   -2.4579
 RGC  H12   H  HCH1   0   0.246   3.5036  -11.0472   -0.1086
 RGC  H411  H  HCH3   0   0.229   3.8713  -13.9677    0.7434
 RGC  H412  H  HCH3   0   0.232   5.1028  -12.7269    0.9532
 RGC  H413  H  HCH3   0   0.241   3.5708  -12.5807    1.7808
 RGC  H13   H  HCH1   0   0.235   1.9956  -13.5037   -1.0757
 RGC  H491  H  HCH3   0   0.210   1.9300  -10.9937    1.6163
 RGC  H492  H  HCH3   0   0.238   0.4790  -11.8020    2.2119
 RGC  H493  H  HCH3   0   0.211   0.3818  -10.7654    0.7878
 RGC  H141  H  HCH2   0   0.253   1.9055  -11.5062   -2.5398
 RGC  H142  H  HCH2   0   0.242   1.3658  -10.5172   -1.2135
 RGC  H15   H  HCH1   0   0.217  -0.7111  -11.8700   -1.0338
 RGC  H501  H  HCH3   0   0.205  -2.1763  -13.4399   -2.7841
 RGC  H502  H  HCH3   0   0.206  -1.5692  -13.9671   -1.2059
 RGC  H503  H  HCH3   0   0.233  -1.1987  -14.9072   -2.6634
 RGC  H16   H  H      0   0.232  -1.7039  -11.2698   -3.3330
 RGC  H17   H  H      0   0.235   0.6830   -9.4024   -2.9803
 RGC  H18   H  HCH1   0   0.243  -1.7064   -9.5054   -4.8819
 RGC  H421  H  HCH3   0   0.234  -0.5328   -7.6653   -6.0820
 RGC  H422  H  HCH3   0   0.215   0.7922   -7.7413   -4.9248
 RGC  H423  H  HCH3   0   0.241   0.4523   -9.1213   -5.9576
 RGC  H19   H  HCH1   0   0.199  -2.2386   -7.1712   -4.4300
 RGC  H511  H  HCH3   0   0.199  -3.8430   -9.3882   -4.3018
 RGC  H512  H  HCH3   0   0.202  -4.4255   -7.7498   -3.9562
 RGC  H513  H  HCH3   0   0.227  -4.6810   -9.0537   -2.7844
 RGC  H201  H  HCH2   0   0.238   0.0315   -6.6798   -3.2495
 RGC  H202  H  HCH2   0   0.236  -0.7080   -7.3316   -1.8071
 RGC  H21   H  HCH1   0   0.206  -1.7962   -5.0619   -3.5424
 RGC  H521  H  HCH3   0   0.203  -3.1309   -3.6491   -1.3169
 RGC  H522  H  HCH3   0   0.228  -4.5041   -4.7681   -1.2947
 RGC  H523  H  HCH3   0   0.198  -3.8459   -4.1982   -2.8388
 RGC  H22   H  H      0   0.235  -0.2654   -4.8379   -0.8721
 RGC  H23   H  H      0   0.236  -0.6597   -3.0766   -3.3379
 RGC  H24   H  HCH1   0   0.245   0.8282   -2.7202   -0.6747
 RGC  H431  H  HCH3   0   0.245  -1.1679   -1.2376   -1.0300
 RGC  H432  H  HCH3   0   0.240   0.3161   -0.3014   -0.9190
 RGC  H433  H  HCH3   0   0.226  -0.4275   -0.5943   -2.4922
 RGC  H25   H  HCH1   0   0.254   1.5870   -1.8945   -3.5006
 RGC  H26   H  HCH1   0   0.246   2.2126   -0.0787   -1.9687
 RGC  H441  H  HCH3   0   0.245   2.3338   -1.5475    0.1084
 RGC  H442  H  HCH3   0   0.230   3.9500   -2.0229   -0.3841
 RGC  H443  H  HCH3   0   0.239   3.5756   -0.3365   -0.0293
 RGC  H27   H  HCH1   0   0.218   4.5162   -1.7967   -2.9586
 RGC  H531  H  HCH3   0   0.211   3.1098    1.3944   -3.9900
 RGC  H532  H  HCH3   0   0.205   1.6806    0.3644   -4.1294
 RGC  H533  H  HCH3   0   0.236   2.6975    0.6585   -5.5416
 RGC  H28   H  HCH1   0   0.228   4.5664    1.1418   -2.2164
 RGC  H451  H  HCH3   0   0.232   6.8682    0.4106   -1.3875
 RGC  H452  H  HCH3   0   0.218   6.3611   -1.2599   -1.5997
 RGC  H453  H  HCH3   0   0.241   5.5374   -0.2270   -0.4502
 RGC  H291  H  HCH2   0   0.240   5.3118    1.1227   -4.5238
 RGC  H292  H  HCH2   0   0.227   6.6739    1.2882   -3.4528
 RGC  H301  H  HCH2   0   0.269   7.0778   -1.2554   -3.7243
 RGC  H302  H  HCH2   0   0.286   5.8293   -1.2557   -4.9283
 RGC  H32   H  HCH1   0   0.260   7.9266   -2.3686   -5.6778
 RGC  H461  H  HCH3   0   0.233  10.1637   -0.4762   -6.5577
 RGC  H462  H  HCH3   0   0.233  10.0947   -1.3578   -5.0312
 RGC  H463  H  HCH3   0   0.231  10.2369   -2.2401   -6.5462
 RGC  H33   H  HCH1   0   0.204   8.3219   -2.4872   -8.0361
 RGC  H541  H  HCH3   0   0.204   7.5810   -1.0024  -10.2652
 RGC  H542  H  HCH3   0   0.202   9.2523   -1.4434   -9.8826
 RGC  H543  H  HCH3   0   0.231   8.8203    0.2524  -10.1620
 RGC  H341  H  HCH2   0   0.229   6.0819   -1.7715   -8.8996
 RGC  H342  H  HCH2   0   0.215   5.7370   -0.9941   -7.3802
 RGC  H351  H  HCH2   0   0.229   5.7309   -3.1430   -6.2050
 RGC  H352  H  HCH2   0   0.217   6.5538   -3.9383   -7.5106

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
 RGC  O1   C1    double  1.206  0.020  1.206
 RGC  C1   O25   single  1.337  0.020  1.337
 RGC  C1   C2    single  1.468  0.020  1.468
 RGC  O25  C25   single  1.432  0.020  1.432
 RGC  C2   C3    double  1.344  0.020  1.344
 RGC  C2   H2    single  0.930  0.020  1.080
 RGC  C3   C4    single  1.444  0.020  1.444
 RGC  C3   H3    single  0.930  0.020  1.080
 RGC  C4   C5    double  1.346  0.020  1.346
 RGC  C4   H4    single  0.930  0.020  1.080
 RGC  C5   C38   single  1.493  0.020  1.493
 RGC  C5   C6    single  1.509  0.020  1.509
 RGC  C38  H381  single  0.970  0.020  1.090
 RGC  C38  H382  single  0.970  0.020  1.090
 RGC  C38  H383  single  0.970  0.020  1.090
 RGC  C6   C7    single  1.536  0.020  1.536
 RGC  C6   H61   single  0.970  0.020  1.090
 RGC  C6   H62   single  0.970  0.020  1.090
 RGC  C7   O7    single  1.406  0.020  1.406
 RGC  C7   C8    single  1.540  0.020  1.540
 RGC  C7   H7    single  0.970  0.020  1.090
 RGC  O7   C48   single  1.408  0.020  1.408
 RGC  C48  H481  single  0.970  0.020  1.090
 RGC  C48  H482  single  0.970  0.020  1.090
 RGC  C48  H483  single  0.970  0.020  1.090
 RGC  C8   C9    single  1.491  0.020  1.491
 RGC  C8   H81   single  0.970  0.020  1.090
 RGC  C8   H82   single  0.970  0.020  1.090
 RGC  C9   C39   double  1.337  0.020  1.337
 RGC  C9   C10   single  1.497  0.020  1.497
 RGC  C39  C40   single  1.466  0.020  1.466
 RGC  C39  H39   single  0.930  0.020  1.080
 RGC  C40  O40   double  1.209  0.020  1.209
 RGC  C40  O11   single  1.336  0.020  1.336
 RGC  C10  C11   single  1.513  0.020  1.513
 RGC  C10  H101  single  0.970  0.020  1.090
 RGC  C10  H102  single  0.970  0.020  1.090
 RGC  C11  O11   single  1.437  0.020  1.437
 RGC  C11  C12   single  1.528  0.020  1.528
 RGC  C11  H11   single  0.970  0.020  1.090
 RGC  C12  C41   single  1.528  0.020  1.528
 RGC  C12  C13   single  1.545  0.020  1.545
 RGC  C12  H12   single  0.970  0.020  1.090
 RGC  C41  H411  single  0.970  0.020  1.090
 RGC  C41  H412  single  0.970  0.020  1.090
 RGC  C41  H413  single  0.970  0.020  1.090
 RGC  C13  O13   single  1.414  0.020  1.414
 RGC  C13  C14   single  1.530  0.020  1.530
 RGC  C13  H13   single  0.970  0.020  1.090
 RGC  O13  C49   single  1.407  0.020  1.407
 RGC  C49  H491  single  0.970  0.020  1.090
 RGC  C49  H492  single  0.970  0.020  1.090
 RGC  C49  H493  single  0.970  0.020  1.090
 RGC  C14  C15   single  1.520  0.020  1.520
 RGC  C14  H141  single  0.970  0.020  1.090
 RGC  C14  H142  single  0.970  0.020  1.090
 RGC  C15  O15   single  1.419  0.020  1.419
 RGC  C15  C16   single  1.505  0.020  1.505
 RGC  C15  H15   single  0.970  0.020  1.090
 RGC  O15  C50   single  1.405  0.020  1.405
 RGC  C50  H501  single  0.970  0.020  1.090
 RGC  C50  H502  single  0.970  0.020  1.090
 RGC  C50  H503  single  0.970  0.020  1.090
 RGC  C16  C17   double  1.329  0.020  1.329
 RGC  C16  H16   single  0.930  0.020  1.080
 RGC  C17  C18   single  1.499  0.020  1.499
 RGC  C17  H17   single  0.930  0.020  1.080
 RGC  C18  C42   single  1.527  0.020  1.527
 RGC  C18  C19   single  1.544  0.020  1.544
 RGC  C18  H18   single  0.970  0.020  1.090
 RGC  C42  H421  single  0.970  0.020  1.090
 RGC  C42  H422  single  0.970  0.020  1.090
 RGC  C42  H423  single  0.970  0.020  1.090
 RGC  C19  O19   single  1.408  0.020  1.408
 RGC  C19  C20   single  1.526  0.020  1.526
 RGC  C19  H19   single  0.970  0.020  1.090
 RGC  O19  C51   single  1.401  0.020  1.401
 RGC  C51  H511  single  0.970  0.020  1.090
 RGC  C51  H512  single  0.970  0.020  1.090
 RGC  C51  H513  single  0.970  0.020  1.090
 RGC  C20  C21   single  1.525  0.020  1.525
 RGC  C20  H201  single  0.970  0.020  1.090
 RGC  C20  H202  single  0.970  0.020  1.090
 RGC  C21  O21   single  1.413  0.020  1.413
 RGC  C21  C22   single  1.502  0.020  1.502
 RGC  C21  H21   single  0.970  0.020  1.090
 RGC  O21  C52   single  1.404  0.020  1.404
 RGC  C52  H521  single  0.970  0.020  1.090
 RGC  C52  H522  single  0.970  0.020  1.090
 RGC  C52  H523  single  0.970  0.020  1.090
 RGC  C22  C23   double  1.328  0.020  1.328
 RGC  C22  H22   single  0.930  0.020  1.080
 RGC  C23  C24   single  1.499  0.020  1.499
 RGC  C23  H23   single  0.930  0.020  1.080
 RGC  C24  C43   single  1.530  0.020  1.530
 RGC  C24  C25   single  1.533  0.020  1.533
 RGC  C24  H24   single  0.970  0.020  1.090
 RGC  C43  H431  single  0.970  0.020  1.090
 RGC  C43  H432  single  0.970  0.020  1.090
 RGC  C43  H433  single  0.970  0.020  1.090
 RGC  C25  C26   single  1.541  0.020  1.541
 RGC  C25  H25   single  0.970  0.020  1.090
 RGC  C26  C44   single  1.527  0.020  1.527
 RGC  C26  C27   single  1.545  0.020  1.545
 RGC  C26  H26   single  0.970  0.020  1.090
 RGC  C44  H441  single  0.970  0.020  1.090
 RGC  C44  H442  single  0.970  0.020  1.090
 RGC  C44  H443  single  0.970  0.020  1.090
 RGC  C27  O27   single  1.417  0.020  1.417
 RGC  C27  C28   single  1.548  0.020  1.548
 RGC  C27  H27   single  0.970  0.020  1.090
 RGC  O27  C53   single  1.405  0.020  1.405
 RGC  C53  H531  single  0.970  0.020  1.090
 RGC  C53  H532  single  0.970  0.020  1.090
 RGC  C53  H533  single  0.970  0.020  1.090
 RGC  C28  C45   single  1.534  0.020  1.534
 RGC  C28  C29   single  1.540  0.020  1.540
 RGC  C28  H28   single  0.970  0.020  1.090
 RGC  C45  H451  single  0.970  0.020  1.090
 RGC  C45  H452  single  0.970  0.020  1.090
 RGC  C45  H453  single  0.970  0.020  1.090
 RGC  C29  C30   single  1.520  0.020  1.520
 RGC  C29  H291  single  0.970  0.020  1.090
 RGC  C29  H292  single  0.970  0.020  1.090
 RGC  C30  C31   single  1.504  0.020  1.504
 RGC  C30  H301  single  0.970  0.020  1.090
 RGC  C30  H302  single  0.970  0.020  1.090
 RGC  C31  O31   double  1.210  0.020  1.210
 RGC  C31  C32   single  1.521  0.020  1.521
 RGC  C32  C46   single  1.527  0.020  1.527
 RGC  C32  C33   single  1.537  0.020  1.537
 RGC  C32  H32   single  0.970  0.020  1.090
 RGC  C46  H461  single  0.970  0.020  1.090
 RGC  C46  H462  single  0.970  0.020  1.090
 RGC  C46  H463  single  0.970  0.020  1.090
 RGC  C33  O33   single  1.412  0.020  1.412
 RGC  C33  C34   single  1.529  0.020  1.529
 RGC  C33  H33   single  0.970  0.020  1.090
 RGC  O33  C54   single  1.404  0.020  1.404
 RGC  C54  H541  single  0.970  0.020  1.090
 RGC  C54  H542  single  0.970  0.020  1.090
 RGC  C54  H543  single  0.970  0.020  1.090
 RGC  C34  C35   single  1.524  0.020  1.524
 RGC  C34  H341  single  0.970  0.020  1.090
 RGC  C34  H342  single  0.970  0.020  1.090
 RGC  C35  C36   single  1.540  0.020  1.540
 RGC  C35  H351  single  0.970  0.020  1.090
 RGC  C35  H352  single  0.970  0.020  1.090
 RGC  O2   C36   deloc   1.251  0.020  1.251
 RGC  C36  O3    deloc   1.245  0.020  1.245

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
 RGC  C2    C1   O25   109.80  3.000
 RGC  C2    C1   O1    125.70  3.000
 RGC  O25   C1   O1    124.49  3.000
 RGC  C25   O25  C1    121.01  3.000
 RGC  H2    C2   C3    120.40  3.000
 RGC  H2    C2   C1    117.32  3.000
 RGC  C3    C2   C1    122.21  3.000
 RGC  H3    C3   C4    119.59  3.000
 RGC  H3    C3   C2    119.09  3.000
 RGC  C4    C3   C2    121.32  3.000
 RGC  H4    C4   C5    117.27  3.000
 RGC  H4    C4   C3    115.25  3.000
 RGC  C5    C4   C3    127.48  3.000
 RGC  C6    C5   C38   116.61  3.000
 RGC  C6    C5   C4    118.20  3.000
 RGC  C38   C5   C4    125.18  3.000
 RGC  H383  C38  H382  108.01  3.000
 RGC  H383  C38  H381  108.26  3.000
 RGC  H382  C38  H381  106.08  3.000
 RGC  H383  C38  C5    114.38  3.000
 RGC  H382  C38  C5    109.46  3.000
 RGC  H381  C38  C5    110.30  3.000
 RGC  H62   C6   H61   106.47  3.000
 RGC  H62   C6   C7    107.11  3.000
 RGC  H61   C6   C7    111.27  3.000
 RGC  H62   C6   C5    109.91  3.000
 RGC  H61   C6   C5    110.81  3.000
 RGC  C7    C6   C5    111.10  3.000
 RGC  H7    C7   C8    107.67  3.000
 RGC  H7    C7   O7    103.91  3.000
 RGC  C8    C7   O7    113.20  3.000
 RGC  H7    C7   C6    106.04  3.000
 RGC  C8    C7   C6    112.01  3.000
 RGC  O7    C7   C6    113.25  3.000
 RGC  C48   O7   C7    116.91  3.000
 RGC  H483  C48  H482  107.75  3.000
 RGC  H483  C48  H481  107.89  3.000
 RGC  H482  C48  H481  107.84  3.000
 RGC  H483  C48  O7    107.14  3.000
 RGC  H482  C48  O7    113.33  3.000
 RGC  H481  C48  O7    112.65  3.000
 RGC  H82   C8   H81   106.98  3.000
 RGC  H82   C8   C9    111.56  3.000
 RGC  H81   C8   C9    109.29  3.000
 RGC  H82   C8   C7    111.54  3.000
 RGC  H81   C8   C7    107.81  3.000
 RGC  C9    C8   C7    109.54  3.000
 RGC  C10   C9   C39   118.36  3.000
 RGC  C10   C9   C8    117.80  3.000
 RGC  C39   C9   C8    123.79  3.000
 RGC  H39   C39  C40   116.34  3.000
 RGC  H39   C39  C9    122.15  3.000
 RGC  C40   C39  C9    121.41  3.000
 RGC  O11   C40  O40   118.53  3.000
 RGC  O11   C40  C39   117.81  3.000
 RGC  O40   C40  C39   123.66  3.000
 RGC  H102  C10  H101  106.20  3.000
 RGC  H102  C10  C11   108.82  3.000
 RGC  H101  C10  C11   112.29  3.000
 RGC  H102  C10  C9    111.18  3.000
 RGC  H101  C10  C9    109.24  3.000
 RGC  C11   C10  C9    109.09  3.000
 RGC  H11   C11  C12   109.55  3.000
 RGC  H11   C11  O11   107.30  3.000
 RGC  C12   C11  O11   108.39  3.000
 RGC  H11   C11  C10   106.55  3.000
 RGC  C12   C11  C10   114.48  3.000
 RGC  O11   C11  C10   110.33  3.000
 RGC  C11   O11  C40   119.37  3.000
 RGC  H12   C12  C13   108.65  3.000
 RGC  H12   C12  C41   108.48  3.000
 RGC  C13   C12  C41   111.91  3.000
 RGC  H12   C12  C11   104.68  3.000
 RGC  C13   C12  C11   110.84  3.000
 RGC  C41   C12  C11   111.94  3.000
 RGC  H413  C41  H412  106.65  3.000
 RGC  H413  C41  H411  107.61  3.000
 RGC  H412  C41  H411  107.72  3.000
 RGC  H413  C41  C12   111.33  3.000
 RGC  H412  C41  C12   111.40  3.000
 RGC  H411  C41  C12   111.88  3.000
 RGC  H13   C13  C14   108.64  3.000
 RGC  H13   C13  O13   103.84  3.000
 RGC  C14   C13  O13   112.07  3.000
 RGC  H13   C13  C12   107.63  3.000
 RGC  C14   C13  C12   111.98  3.000
 RGC  O13   C13  C12   112.20  3.000
 RGC  C49   O13  C13   116.45  3.000
 RGC  H493  C49  H492  107.70  3.000
 RGC  H493  C49  H491  107.88  3.000
 RGC  H492  C49  H491  107.73  3.000
 RGC  H493  C49  O13   113.05  3.000
 RGC  H492  C49  O13   107.07  3.000
 RGC  H491  C49  O13   113.16  3.000
 RGC  H142  C14  H141  105.53  3.000
 RGC  H142  C14  C15   109.18  3.000
 RGC  H141  C14  C15   108.22  3.000
 RGC  H142  C14  C13   110.02  3.000
 RGC  H141  C14  C13   109.41  3.000
 RGC  C15   C14  C13   114.10  3.000
 RGC  H15   C15  C16   107.87  3.000
 RGC  H15   C15  O15   108.76  3.000
 RGC  C16   C15  O15   109.60  3.000
 RGC  H15   C15  C14   109.01  3.000
 RGC  C16   C15  C14   113.67  3.000
 RGC  O15   C15  C14   107.85  3.000
 RGC  C50   O15  C15   114.14  3.000
 RGC  H503  C50  H502  108.43  3.000
 RGC  H503  C50  H501  107.92  3.000
 RGC  H502  C50  H501  107.79  3.000
 RGC  H503  C50  O15   107.83  3.000
 RGC  H502  C50  O15   111.75  3.000
 RGC  H501  C50  O15   112.98  3.000
 RGC  H16   C16  C17   117.84  3.000
 RGC  H16   C16  C15   114.81  3.000
 RGC  C17   C16  C15   127.35  3.000
 RGC  H17   C17  C18   116.12  3.000
 RGC  H17   C17  C16   120.21  3.000
 RGC  C18   C17  C16   123.67  3.000
 RGC  H18   C18  C19   106.32  3.000
 RGC  H18   C18  C42   107.13  3.000
 RGC  C19   C18  C42   111.88  3.000
 RGC  H18   C18  C17   107.96  3.000
 RGC  C19   C18  C17   111.66  3.000
 RGC  C42   C18  C17   111.56  3.000
 RGC  H423  C42  H422  107.26  3.000
 RGC  H423  C42  H421  107.76  3.000
 RGC  H422  C42  H421  107.50  3.000
 RGC  H423  C42  C18   110.75  3.000
 RGC  H422  C42  C18   112.24  3.000
 RGC  H421  C42  C18   111.12  3.000
 RGC  H19   C19  C20   107.76  3.000
 RGC  H19   C19  O19   109.82  3.000
 RGC  C20   C19  O19   108.44  3.000
 RGC  H19   C19  C18   106.43  3.000
 RGC  C20   C19  C18   114.04  3.000
 RGC  O19   C19  C18   110.27  3.000
 RGC  C51   O19  C19   114.42  3.000
 RGC  H513  C51  H512  108.22  3.000
 RGC  H513  C51  H511  107.70  3.000
 RGC  H512  C51  H511  107.91  3.000
 RGC  H513  C51  O19   107.79  3.000
 RGC  H512  C51  O19   111.94  3.000
 RGC  H511  C51  O19   113.09  3.000
 RGC  H202  C20  H201  106.02  3.000
 RGC  H202  C20  C21   110.58  3.000
 RGC  H201  C20  C21   106.47  3.000
 RGC  H202  C20  C19   110.35  3.000
 RGC  H201  C20  C19   109.71  3.000
 RGC  C21   C20  C19   113.38  3.000
 RGC  H21   C21  C22   107.90  3.000
 RGC  H21   C21  O21   109.47  3.000
 RGC  C22   C21  O21   110.88  3.000
 RGC  H21   C21  C20   107.67  3.000
 RGC  C22   C21  C20   112.10  3.000
 RGC  O21   C21  C20   108.74  3.000
 RGC  C52   O21  C21   113.80  3.000
 RGC  H523  C52  H522  108.30  3.000
 RGC  H523  C52  H521  107.55  3.000
 RGC  H522  C52  H521  108.31  3.000
 RGC  H523  C52  O21   111.93  3.000
 RGC  H522  C52  O21   107.65  3.000
 RGC  H521  C52  O21   112.97  3.000
 RGC  H22   C22  C23   119.92  3.000
 RGC  H22   C22  C21   116.86  3.000
 RGC  C23   C22  C21   123.19  3.000
 RGC  H23   C23  C24   115.84  3.000
 RGC  H23   C23  C22   118.66  3.000
 RGC  C24   C23  C22   125.46  3.000
 RGC  H24   C24  C25   109.51  3.000
 RGC  H24   C24  C43   108.75  3.000
 RGC  C25   C24  C43   111.43  3.000
 RGC  H24   C24  C23   108.15  3.000
 RGC  C25   C24  C23   109.86  3.000
 RGC  C43   C24  C23   109.09  3.000
 RGC  H433  C43  H432  107.89  3.000
 RGC  H433  C43  H431  107.54  3.000
 RGC  H432  C43  H431  107.51  3.000
 RGC  H433  C43  C24   111.16  3.000
 RGC  H432  C43  C24   112.30  3.000
 RGC  H431  C43  C24   110.24  3.000
 RGC  H25   C25  C26   109.16  3.000
 RGC  H25   C25  C24   107.73  3.000
 RGC  C26   C25  C24   115.57  3.000
 RGC  H25   C25  O25   109.53  3.000
 RGC  C26   C25  O25   107.03  3.000
 RGC  C24   C25  O25   107.72  3.000
 RGC  H26   C26  C27   107.67  3.000
 RGC  H26   C26  C44   107.03  3.000
 RGC  C27   C26  C44   114.45  3.000
 RGC  H26   C26  C25   106.56  3.000
 RGC  C27   C26  C25   109.08  3.000
 RGC  C44   C26  C25   111.65  3.000
 RGC  H443  C44  H442  108.15  3.000
 RGC  H443  C44  H441  106.06  3.000
 RGC  H442  C44  H441  107.22  3.000
 RGC  H443  C44  C26   111.36  3.000
 RGC  H442  C44  C26   112.65  3.000
 RGC  H441  C44  C26   111.09  3.000
 RGC  H27   C27  C28   105.80  3.000
 RGC  H27   C27  O27   104.04  3.000
 RGC  C28   C27  O27   111.10  3.000
 RGC  H27   C27  C26   107.66  3.000
 RGC  C28   C27  C26   117.39  3.000
 RGC  O27   C27  C26   109.86  3.000
 RGC  C53   O27  C27   116.78  3.000
 RGC  H533  C53  H532  107.61  3.000
 RGC  H533  C53  H531  107.89  3.000
 RGC  H532  C53  H531  107.51  3.000
 RGC  H533  C53  O27   107.30  3.000
 RGC  H532  C53  O27   112.87  3.000
 RGC  H531  C53  O27   113.41  3.000
 RGC  H28   C28  C29   107.00  3.000
 RGC  H28   C28  C45   107.72  3.000
 RGC  C29   C28  C45   108.46  3.000
 RGC  H28   C28  C27   109.74  3.000
 RGC  C29   C28  C27   110.89  3.000
 RGC  C45   C28  C27   112.82  3.000
 RGC  H453  C45  H452  107.08  3.000
 RGC  H453  C45  H451  106.88  3.000
 RGC  H452  C45  H451  107.32  3.000
 RGC  H453  C45  C28   113.39  3.000
 RGC  H452  C45  C28   112.02  3.000
 RGC  H451  C45  C28   109.83  3.000
 RGC  H292  C29  H291  105.70  3.000
 RGC  H292  C29  C30   109.30  3.000
 RGC  H291  C29  C30   109.13  3.000
 RGC  H292  C29  C28   107.35  3.000
 RGC  H291  C29  C28   111.01  3.000
 RGC  C30   C29  C28   114.00  3.000
 RGC  H302  C30  H301  104.65  3.000
 RGC  H302  C30  C31   107.30  3.000
 RGC  H301  C30  C31   105.89  3.000
 RGC  H302  C30  C29   111.00  3.000
 RGC  H301  C30  C29   111.97  3.000
 RGC  C31   C30  C29   115.32  3.000
 RGC  C32   C31  O31   121.66  3.000
 RGC  C32   C31  C30   115.75  3.000
 RGC  O31   C31  C30   122.57  3.000
 RGC  H32   C32  C33   106.15  3.000
 RGC  H32   C32  C46   108.20  3.000
 RGC  C33   C32  C46   111.58  3.000
 RGC  H32   C32  C31   108.00  3.000
 RGC  C33   C32  C31   112.24  3.000
 RGC  C46   C32  C31   110.43  3.000
 RGC  H463  C46  H462  107.44  3.000
 RGC  H463  C46  H461  108.23  3.000
 RGC  H462  C46  H461  108.11  3.000
 RGC  H463  C46  C32   110.13  3.000
 RGC  H462  C46  C32   111.17  3.000
 RGC  H461  C46  C32   111.62  3.000
 RGC  H33   C33  C34   107.59  3.000
 RGC  H33   C33  O33   109.26  3.000
 RGC  C34   C33  O33   111.31  3.000
 RGC  H33   C33  C32   105.59  3.000
 RGC  C34   C33  C32   114.57  3.000
 RGC  O33   C33  C32   108.27  3.000
 RGC  C54   O33  C33   114.14  3.000
 RGC  H543  C54  H542  108.28  3.000
 RGC  H543  C54  H541  107.85  3.000
 RGC  H542  C54  H541  107.68  3.000
 RGC  H543  C54  O33   107.80  3.000
 RGC  H542  C54  O33   111.95  3.000
 RGC  H541  C54  O33   113.10  3.000
 RGC  H342  C34  H341  105.51  3.000
 RGC  H342  C34  C35   110.73  3.000
 RGC  H341  C34  C35   108.35  3.000
 RGC  H342  C34  C33   110.32  3.000
 RGC  H341  C34  C33   107.90  3.000
 RGC  C35   C34  C33   113.65  3.000
 RGC  H352  C35  H351  104.77  3.000
 RGC  H352  C35  C36   108.32  3.000
 RGC  H351  C35  C36   107.19  3.000
 RGC  H352  C35  C34   109.99  3.000
 RGC  H351  C35  C34   111.06  3.000
 RGC  C36   C35  C34   114.97  3.000
 RGC  O3    C36  O2    125.79  3.000
 RGC  O3    C36  C35   117.91  3.000
 RGC  O2    C36  C35   116.31  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
 RGC  Var_01  C4    C3   C2   C1    178.50   0.0  0
 RGC  Var_02  C6    C5   C4   C3   -175.60   0.0  0
 RGC  Var_03  C18   C17  C16  C15  -179.64   0.0  0
 RGC  Var_04  C24   C23  C22  C21   175.93   0.0  0
 RGC  Var_05  C3    C2   C1   O25  -164.23  30.0  1
 RGC  Var_06  C5    C4   C3   C2   -178.02  30.0  1
 RGC  Var_07  C7    C6   C5   C4     78.86  30.0  1
 RGC  Var_08  C39   C9   C8   C7    100.92  30.0  1
 RGC  Var_09  C40   C39  C9   C8   -179.18  30.0  2
 RGC  Var_10  C11   C10  C9   C8    145.38  30.0  1
 RGC  Var_11  O11   C40  C39  C9     14.63  30.0  1
 RGC  Var_12  H2    C2   C3   C4      1.74   0.0  0
 RGC  Var_13  H16   C16  C17  C18    -0.13   0.0  0
 RGC  Var_14  H22   C22  C23  C24    -1.96   0.0  0
 RGC  Var_15  H381  C38  C5   C4   -120.57  30.0  3
 RGC  Var_16  H481  C48  O7   C7     74.65  30.0  3
 RGC  Var_17  H491  C49  O13  C13   -57.58  30.0  3
 RGC  Var_18  H501  C50  O15  C15    64.09  30.0  3
 RGC  Var_19  H511  C51  O19  C19    62.23  30.0  3
 RGC  Var_20  H521  C52  O21  C21   -64.80  30.0  3
 RGC  Var_21  C31   C30  C29  C28  -169.16  30.0  3
 RGC  Var_22  O31   C31  C30  C29     3.05  30.0  3
 RGC  Var_23  C36   C35  C34  C33  -161.03  30.0  3
 RGC  Var_24  O2    C36  C35  C34   167.22  30.0  3
 RGC  Var_25  H531  C53  O27  C27    43.54  30.0  3
 RGC  Var_26  H541  C54  O33  C33    61.49  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
 RGC  chir_01  C7   C6   O7   C8   negativ
 RGC  chir_02  C11  O11  C10  C12  positiv
 RGC  chir_03  C12  C11  C41  C13  positiv
 RGC  chir_04  C13  O13  C14  C12  negativ
 RGC  chir_05  C15  O15  C16  C14  positiv
 RGC  chir_06  C18  C19  C42  C17  negativ
 RGC  chir_07  C19  O19  C20  C18  negativ
 RGC  chir_08  C21  O21  C22  C20  negativ
 RGC  chir_09  C24  C23  C43  C25  positiv
 RGC  chir_10  C25  O25  C24  C26  negativ
 RGC  chir_11  C26  C25  C44  C27  negativ
 RGC  chir_12  C27  O27  C26  C28  positiv
 RGC  chir_13  C28  C29  C45  C27  positiv
 RGC  chir_14  C32  C31  C46  C33  positiv
 RGC  chir_15  C33  O33  C34  C32  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
 RGC  plan-1  C30  0.020
 RGC  plan-1  C31  0.020
 RGC  plan-1  O31  0.020
 RGC  plan-1  C32  0.020
 RGC  plan-2  C35  0.020
 RGC  plan-2  O2   0.020
 RGC  plan-2  C36  0.020
 RGC  plan-2  O3   0.020
 RGC  plan-3  C39  0.020
 RGC  plan-3  C40  0.020
 RGC  plan-3  O40  0.020
 RGC  plan-3  O11  0.020
 RGC  plan-4  O1   0.020
 RGC  plan-4  C1   0.020
 RGC  plan-4  O25  0.020
 RGC  plan-4  C2   0.020
 RGC  plan-5  C1   0.020
 RGC  plan-5  C2   0.020
 RGC  plan-5  C3   0.020
 RGC  plan-5  C4   0.020
 RGC  plan-5  H2   0.020
 RGC  plan-5  H3   0.020
 RGC  plan-6  C3   0.020
 RGC  plan-6  C4   0.020
 RGC  plan-6  C5   0.020
 RGC  plan-6  C38  0.020
 RGC  plan-6  C6   0.020
 RGC  plan-6  H4   0.020
 RGC  plan-7  C15  0.020
 RGC  plan-7  C16  0.020
 RGC  plan-7  C17  0.020
 RGC  plan-7  C18  0.020
 RGC  plan-7  H16  0.020
 RGC  plan-7  H17  0.020
 RGC  plan-8  C21  0.020
 RGC  plan-8  C22  0.020
 RGC  plan-8  C23  0.020
 RGC  plan-8  C24  0.020
 RGC  plan-8  H22  0.020
 RGC  plan-8  H23  0.020

