# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  1 11:02:06 2022
#   Inital geometry file: a 297 line input string
#   Ligand name: a 2 line input string
#   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(CO)=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
 RPA  RPA  '(3E)-20-hydroxy-3,4-didehydro-1',2'-dihydro-psi,psi-caroten-1'-yl beta-D-glucopyranoside'  saccharide  119  53  .  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_RPA
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
 RPA  C1'   C  CH1   0   0.191  27.0418  -1.6994  48.6475
 RPA  C2'   C  CH1   0   0.064  27.3052  -2.6274  49.8303
 RPA  C3'   C  CH1   0  -0.113  25.9853  -2.9140  50.5346
 RPA  C4'   C  CH1   0   0.053  25.2741  -1.6210  50.9158
 RPA  C5'   C  CH1   0  -0.027  25.1414  -0.7330  49.6728
 RPA  C6'   C  CH2   0  -0.249  24.5572   0.6238  50.0008
 RPA  O1'   O  O2    0  -0.626  28.2383  -1.3389  48.0772
 RPA  O2'   O  OH1   0  -0.599  27.8974  -3.8012  49.3402
 RPA  O3'   O  OH1   0  -0.710  26.2703  -3.7127  51.6575
 RPA  O4'   O  OH1   0  -0.655  24.0176  -1.9757  51.4501
 RPA  O5'   O  O2    0  -0.483  26.4201  -0.5254  49.1122
 RPA  O6'   O  OH1   0  -0.628  24.3790   1.3494  48.8084
 RPA  C1    C  CT    0   0.355  28.3177  -1.1571  46.6494
 RPA  CM1   C  CH3   0  -0.671  29.6372  -0.4194  46.4542
 RPA  CM2   C  CH3   0  -0.654  27.1756  -0.2976  46.1143
 RPA  C2    C  CH2   0  -0.451  28.3666  -2.5491  45.9989
 RPA  C3    C  CH2   0  -0.488  28.4710  -2.5881  44.4683
 RPA  C4    C  CH2   0  -0.486  27.1251  -2.7319  43.7465
 RPA  C5    C  C     0   0.096  27.2883  -2.8545  42.2567
 RPA  CM3   C  CH3   0  -0.749  27.7923  -4.1795  41.7721
 RPA  C6    C  C1    0  -0.295  27.0054  -1.8078  41.4585
 RPA  C7    C  C1    0  -0.266  27.1583  -1.7461  40.0237
 RPA  C8    C  C1    0  -0.250  26.8316  -0.6607  39.2917
 RPA  C9    C  C     0   0.090  26.9723  -0.5434  37.8553
 RPA  CM4   C  CH3   0  -0.714  27.5645  -1.7019  37.1092
 RPA  C10   C  C1    0  -0.266  26.5508   0.6008  37.2559
 RPA  C11   C  C1    0  -0.259  26.5863   0.9005  35.8536
 RPA  C12   C  C1    0  -0.272  26.0526   2.0253  35.3237
 RPA  C13   C  C     0   0.048  26.0154   2.3451  33.9163
 RPA  CM5   C  CH3   0  -0.763  26.6993   1.4125  32.9613
 RPA  C14   C  C1    0  -0.236  25.3341   3.4572  33.5260
 RPA  C15   C  C1    0  -0.289  25.1079   3.8905  32.1823
 RPA  C16   C  C1    0  -0.149  24.3413   4.9595  31.8518
 RPA  C17   C  C1    0  -0.263  24.0744   5.2918  30.4858
 RPA  C18   C  C     0  -0.048  23.2601   6.2650  29.9967
 RPA  CM6   C  CH2   0  -0.189  22.5102   7.2203  30.8812
 RPA  C19   C  C1    0  -0.286  23.0700   6.3260  28.5689
 RPA  C20   C  C1    0  -0.257  22.2478   7.1524  27.8796
 RPA  C21   C  C1    0  -0.292  22.1294   7.0545  26.4542
 RPA  C22   C  C     0   0.166  21.3231   7.7676  25.6243
 RPA  CM7   C  CH3   0  -0.798  20.4010   8.8560  26.0843
 RPA  C23   C  C1    0  -0.278  21.3462   7.4279  24.2209
 RPA  C24   C  C1    0  -0.209  20.5969   7.9851  23.2424
 RPA  C25   C  C1    0  -0.293  20.6610   7.5174  21.8844
 RPA  C26   C  C     0   0.060  19.9482   7.9668  20.8244
 RPA  CM8   C  CH3   0  -0.721  19.0054   9.1330  20.8856
 RPA  C27   C  C1    0  -0.277  20.0481   7.3287  19.5163
 RPA  C28   C  C1    0  -0.319  20.3881   6.0467  19.2801
 RPA  C29   C  C1    0  -0.270  20.4726   5.4812  17.9530
 RPA  C30   C  C     0   0.136  20.7834   4.2111  17.6348
 RPA  CM9   C  CH3   0  -0.772  20.8322   3.7738  16.2032
 RPA  CM0   C  CH3   0  -0.707  21.1026   3.1334  18.6245
 RPA  O11   O  OH1   0  -0.393  21.1571   6.8129  30.9380
 RPA  H1'   H  HCH1  0   0.240  26.3712  -2.2154  47.9377
 RPA  H2'   H  HCH1  0   0.231  27.9736  -2.1028  50.5324
 RPA  H3'   H  HCH1  0   0.264  25.3366  -3.4569  49.8266
 RPA  H4'   H  HCH1  0   0.257  25.8859  -1.0903  51.6597
 RPA  H5'   H  HCH1  0   0.183  24.4826  -1.2414  48.9484
 RPA  H6'1  H  HCH2  0   0.216  23.6053   0.4758  50.5248
 RPA  H6'2  H  HCH2  0   0.245  25.2323   1.1397  50.6977
 RPA  HO2'  H  HOH1  0   0.460  27.9871  -4.4195  50.0729
 RPA  HO3'  H  HOH1  0   0.445  25.4372  -4.0202  52.0289
 RPA  HO4'  H  HOH1  0   0.465  23.7600  -1.3272  52.1110
 RPA  HO6'  H  HOH1  0   0.441  24.0041   2.2054  49.0342
 RPA  HM11  H  HCH3  0   0.245  29.8297  -0.2341  45.3984
 RPA  HM12  H  HCH3  0   0.251  29.6148   0.5479  46.9583
 RPA  HM13  H  HCH3  0   0.196  30.4744  -0.9952  46.8524
 RPA  HM21  H  HCH3  0   0.169  27.3487  -0.0756  45.0608
 RPA  HM22  H  HCH3  0   0.229  26.2042  -0.7892  46.1841
 RPA  HM23  H  HCH3  0   0.232  27.1202   0.6531  46.6446
 RPA  H21A  H  HCH2  0   0.249  29.2242  -3.0719  46.4305
 RPA  H22   H  HCH2  0   0.191  27.4833  -3.1205  46.3024
 RPA  H31   H  HCH2  0   0.209  28.9856  -1.7028  44.0856
 RPA  H32   H  HCH2  0   0.280  29.1037  -3.4345  44.1932
 RPA  H41   H  HCH2  0   0.288  26.6180  -3.6231  44.1328
 RPA  H42   H  HCH2  0   0.253  26.4810  -1.8815  43.9775
 RPA  HM31  H  HCH3  0   0.262  27.8908  -4.2460  40.6913
 RPA  HM32  H  HCH3  0   0.250  28.7679  -4.4116  42.2057
 RPA  HM33  H  HCH3  0   0.207  27.1171  -4.9764  42.0934
 RPA  H6    H  H     0   0.214  26.6276  -0.9039  41.9311
 RPA  H7    H  H     0   0.208  27.5595  -2.6178  39.5197
 RPA  H8    H  H     0   0.217  26.4246   0.2062  39.8067
 RPA  HM41  H  HCH3  0   0.260  27.6547  -1.5231  36.0414
 RPA  HM42  H  HCH3  0   0.224  28.5606  -1.9399  37.4874
 RPA  HM43  H  HCH3  0   0.244  26.9560  -2.5993  37.2388
 RPA  H10   H  H     0   0.239  26.1227   1.3700  37.8941
 RPA  H11   H  H     0   0.218  27.0457   0.1776  35.1901
 RPA  H12   H  H     0   0.229  25.5803   2.7395  35.9936
 RPA  HM51  H  HCH3  0   0.261  26.6741   1.7596  31.9322
 RPA  HM52  H  HCH3  0   0.235  27.7475   1.2806  33.2353
 RPA  HM53  H  HCH3  0   0.267  26.2395   0.4224  32.9853
 RPA  H14   H  H     0   0.261  24.8783   4.0631  34.3050
 RPA  H15   H  H     0   0.207  25.5401   3.3143  31.3707
 RPA  H16   H  H     0   0.210  23.8907   5.5457  32.6462
 RPA  H17   H  H     0   0.260  24.5663   4.6533  29.7556
 RPA  HM62  H  HCH2  0   0.013  22.9602   7.2508  31.8786
 RPA  HM63  H  HCH2  0   0.185  22.6057   8.2334  30.4713
 RPA  H19   H  H     0   0.243  23.6422   5.6016  27.9934
 RPA  H20   H  H     0   0.215  21.6438   7.8828  28.4057
 RPA  H21   H  H     0   0.237  22.7521   6.2918  25.9925
 RPA  HM71  H  HCH3  0   0.271  20.6266   9.7968  25.5778
 RPA  HM72  H  HCH3  0   0.232  19.3626   8.6138  25.8484
 RPA  HM73  H  HCH3  0   0.224  20.4615   9.0379  27.1543
 RPA  H23   H  H     0   0.252  22.0227   6.6236  23.9414
 RPA  H24   H  H     0   0.201  19.9083   8.7870  23.4850
 RPA  H25   H  H     0   0.192  21.3604   6.7032  21.7133
 RPA  HM81  H  HCH3  0   0.250  19.2266   9.8409  20.0837
 RPA  HM82  H  HCH3  0   0.266  17.9741   8.8056  20.7340
 RPA  HM83  H  HCH3  0   0.217  19.0456   9.6789  21.8252
 RPA  H27   H  H     0   0.238  19.7802   7.9508  18.6647
 RPA  H28   H  H     0   0.225  20.5936   5.3975  20.1246
 RPA  H29   H  H     0   0.260  20.2591   6.1665  17.1363
 RPA  HM91  H  HCH3  0   0.277  20.1294   2.9563  16.0220
 RPA  HM92  H  HCH3  0   0.266  20.5950   4.5847  15.5155
 RPA  HM93  H  HCH3  0   0.254  21.8232   3.3889  15.9477
 RPA  HM01  H  HCH3  0   0.217  22.1000   2.7285  18.4353
 RPA  HM02  H  HCH3  0   0.238  21.0662   3.4574  19.6618
 RPA  HM03  H  HCH3  0   0.291  20.4070   2.2981  18.5108
 RPA  HM61  H  HOH1  0   0.480  20.6594   7.5048  31.3842

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
 RPA  C1'  C2'   single  1.526  0.020  1.526
 RPA  C1'  O1'   single  1.374  0.020  1.374
 RPA  C1'  O5'   single  1.407  0.020  1.407
 RPA  C1'  H1'   single  0.970  0.020  1.090
 RPA  C2'  C3'   single  1.523  0.020  1.523
 RPA  C2'  O2'   single  1.403  0.020  1.403
 RPA  C2'  H2'   single  0.970  0.020  1.090
 RPA  C3'  C4'   single  1.524  0.020  1.524
 RPA  C3'  O3'   single  1.407  0.020  1.407
 RPA  C3'  H3'   single  0.970  0.020  1.090
 RPA  C4'  C5'   single  1.533  0.020  1.533
 RPA  C4'  O4'   single  1.411  0.020  1.411
 RPA  C4'  H4'   single  0.970  0.020  1.090
 RPA  C5'  C6'   single  1.513  0.020  1.513
 RPA  C5'  O5'   single  1.412  0.020  1.412
 RPA  C5'  H5'   single  0.970  0.020  1.090
 RPA  C6'  O6'   single  1.407  0.020  1.407
 RPA  C6'  H6'1  single  0.970  0.020  1.090
 RPA  C6'  H6'2  single  0.970  0.020  1.090
 RPA  O1'  C1    single  1.442  0.020  1.442
 RPA  O2'  HO2'  single  0.850  0.020  0.980
 RPA  O3'  HO3'  single  0.850  0.020  0.980
 RPA  O4'  HO4'  single  0.850  0.020  0.980
 RPA  O6'  HO6'  single  0.850  0.020  0.980
 RPA  C1   CM1   single  1.524  0.020  1.524
 RPA  C1   CM2   single  1.526  0.020  1.526
 RPA  C1   C2    single  1.537  0.020  1.537
 RPA  CM1  HM11  single  0.970  0.020  1.090
 RPA  CM1  HM12  single  0.970  0.020  1.090
 RPA  CM1  HM13  single  0.970  0.020  1.090
 RPA  CM2  HM21  single  0.970  0.020  1.090
 RPA  CM2  HM22  single  0.970  0.020  1.090
 RPA  CM2  HM23  single  0.970  0.020  1.090
 RPA  C2   C3    single  1.535  0.020  1.535
 RPA  C2   H21A  single  0.970  0.020  1.090
 RPA  C2   H22   single  0.970  0.020  1.090
 RPA  C3   C4    single  1.534  0.020  1.534
 RPA  C3   H31   single  0.970  0.020  1.090
 RPA  C3   H32   single  0.970  0.020  1.090
 RPA  C4   C5    single  1.504  0.020  1.504
 RPA  C4   H41   single  0.970  0.020  1.090
 RPA  C4   H42   single  0.970  0.020  1.090
 RPA  C5   CM3   single  1.498  0.020  1.498
 RPA  C5   C6    double  1.346  0.020  1.346
 RPA  CM3  HM31  single  0.970  0.020  1.090
 RPA  CM3  HM32  single  0.970  0.020  1.090
 RPA  CM3  HM33  single  0.970  0.020  1.090
 RPA  C6   C7    single  1.444  0.020  1.444
 RPA  C6   H6    single  0.930  0.020  1.080
 RPA  C7   C8    double  1.349  0.020  1.349
 RPA  C7   H7    single  0.930  0.020  1.080
 RPA  C8   C9    single  1.448  0.020  1.448
 RPA  C8   H8    single  0.930  0.020  1.080
 RPA  C9   CM4   single  1.500  0.020  1.500
 RPA  C9   C10   double  1.359  0.020  1.359
 RPA  CM4  HM41  single  0.970  0.020  1.090
 RPA  CM4  HM42  single  0.970  0.020  1.090
 RPA  CM4  HM43  single  0.970  0.020  1.090
 RPA  C10  C11   single  1.434  0.020  1.434
 RPA  C10  H10   single  0.930  0.020  1.080
 RPA  C11  C12   double  1.353  0.020  1.353
 RPA  C11  H11   single  0.930  0.020  1.080
 RPA  C12  C13   single  1.444  0.020  1.444
 RPA  C12  H12   single  0.930  0.020  1.080
 RPA  C13  CM5   single  1.500  0.020  1.500
 RPA  C13  C14   double  1.361  0.020  1.361
 RPA  CM5  HM51  single  0.970  0.020  1.090
 RPA  CM5  HM52  single  0.970  0.020  1.090
 RPA  CM5  HM53  single  0.970  0.020  1.090
 RPA  C14  C15   single  1.430  0.020  1.430
 RPA  C14  H14   single  0.930  0.020  1.080
 RPA  C15  C16   double  1.356  0.020  1.356
 RPA  C15  H15   single  0.930  0.020  1.080
 RPA  C16  C17   single  1.431  0.020  1.431
 RPA  C16  H16   single  0.930  0.020  1.080
 RPA  C17  C18   double  1.360  0.020  1.360
 RPA  C17  H17   single  0.930  0.020  1.080
 RPA  C18  CM6   single  1.502  0.020  1.502
 RPA  C18  C19   single  1.442  0.020  1.442
 RPA  CM6  O11   single  1.414  0.020  1.414
 RPA  CM6  HM62  single  0.970  0.020  1.090
 RPA  CM6  HM63  single  0.970  0.020  1.090
 RPA  C19  C20   double  1.354  0.020  1.354
 RPA  C19  H19   single  0.930  0.020  1.080
 RPA  C20  C21   single  1.434  0.020  1.434
 RPA  C20  H20   single  0.930  0.020  1.080
 RPA  C21  C22   double  1.359  0.020  1.359
 RPA  C21  H21   single  0.930  0.020  1.080
 RPA  C22  CM7   single  1.499  0.020  1.499
 RPA  C22  C23   single  1.444  0.020  1.444
 RPA  CM7  HM71  single  0.970  0.020  1.090
 RPA  CM7  HM72  single  0.970  0.020  1.090
 RPA  CM7  HM73  single  0.970  0.020  1.090
 RPA  C23  C24   double  1.353  0.020  1.353
 RPA  C23  H23   single  0.930  0.020  1.080
 RPA  C24  C25   single  1.438  0.020  1.438
 RPA  C24  H24   single  0.930  0.020  1.080
 RPA  C25  C26   double  1.354  0.020  1.354
 RPA  C25  H25   single  0.930  0.020  1.080
 RPA  C26  CM8   single  1.501  0.020  1.501
 RPA  C26  C27   single  1.459  0.020  1.459
 RPA  CM8  HM81  single  0.970  0.020  1.090
 RPA  CM8  HM82  single  0.970  0.020  1.090
 RPA  CM8  HM83  single  0.970  0.020  1.090
 RPA  C27  C28   double  1.347  0.020  1.347
 RPA  C27  H27   single  0.930  0.020  1.080
 RPA  C28  C29   single  1.445  0.020  1.445
 RPA  C28  H28   single  0.930  0.020  1.080
 RPA  C29  C30   double  1.346  0.020  1.346
 RPA  C29  H29   single  0.930  0.020  1.080
 RPA  C30  CM9   single  1.498  0.020  1.498
 RPA  C30  CM0   single  1.498  0.020  1.498
 RPA  CM9  HM91  single  0.970  0.020  1.090
 RPA  CM9  HM92  single  0.970  0.020  1.090
 RPA  CM9  HM93  single  0.970  0.020  1.090
 RPA  CM0  HM01  single  0.970  0.020  1.090
 RPA  CM0  HM02  single  0.970  0.020  1.090
 RPA  CM0  HM03  single  0.970  0.020  1.090
 RPA  O11  HM61  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
 RPA  H1'   C1'  O5'   109.50  3.000
 RPA  H1'   C1'  O1'   112.62  3.000
 RPA  O5'   C1'  O1'   107.64  3.000
 RPA  H1'   C1'  C2'   108.59  3.000
 RPA  O5'   C1'  C2'   109.12  3.000
 RPA  O1'   C1'  C2'   109.33  3.000
 RPA  H2'   C2'  O2'   111.39  3.000
 RPA  H2'   C2'  C3'   108.70  3.000
 RPA  O2'   C2'  C3'   111.70  3.000
 RPA  H2'   C2'  C1'   107.99  3.000
 RPA  O2'   C2'  C1'   108.11  3.000
 RPA  C3'   C2'  C1'   108.85  3.000
 RPA  H3'   C3'  O3'   110.60  3.000
 RPA  H3'   C3'  C4'   107.68  3.000
 RPA  O3'   C3'  C4'   112.12  3.000
 RPA  H3'   C3'  C2'   107.78  3.000
 RPA  O3'   C3'  C2'   107.47  3.000
 RPA  C4'   C3'  C2'   111.12  3.000
 RPA  H4'   C4'  O4'   111.15  3.000
 RPA  H4'   C4'  C5'   108.48  3.000
 RPA  O4'   C4'  C5'   112.06  3.000
 RPA  H4'   C4'  C3'   108.60  3.000
 RPA  O4'   C4'  C3'   107.28  3.000
 RPA  C5'   C4'  C3'   109.20  3.000
 RPA  H5'   C5'  O5'   110.36  3.000
 RPA  H5'   C5'  C6'   108.96  3.000
 RPA  O5'   C5'  C6'   107.70  3.000
 RPA  H5'   C5'  C4'   108.49  3.000
 RPA  O5'   C5'  C4'   109.19  3.000
 RPA  C6'   C5'  C4'   112.15  3.000
 RPA  H6'2  C6'  H6'1  107.06  3.000
 RPA  H6'2  C6'  O6'   111.91  3.000
 RPA  H6'1  C6'  O6'   111.38  3.000
 RPA  H6'2  C6'  C5'   108.74  3.000
 RPA  H6'1  C6'  C5'   108.52  3.000
 RPA  O6'   C6'  C5'   109.13  3.000
 RPA  C1    O1'  C1'   119.49  3.000
 RPA  HO2'  O2'  C2'   108.10  3.000
 RPA  HO3'  O3'  C3'   108.30  3.000
 RPA  HO4'  O4'  C4'   109.24  3.000
 RPA  C5'   O5'  C1'   114.12  3.000
 RPA  HO6'  O6'  C6'   108.03  3.000
 RPA  C2    C1   CM2   112.66  3.000
 RPA  C2    C1   CM1   110.89  3.000
 RPA  CM2   C1   CM1   109.29  3.000
 RPA  C2    C1   O1'   107.86  3.000
 RPA  CM2   C1   O1'   112.15  3.000
 RPA  CM1   C1   O1'   103.63  3.000
 RPA  HM13  CM1  HM12  108.36  3.000
 RPA  HM13  CM1  HM11  107.93  3.000
 RPA  HM12  CM1  HM11  107.50  3.000
 RPA  HM13  CM1  C1    111.22  3.000
 RPA  HM12  CM1  C1    110.62  3.000
 RPA  HM11  CM1  C1    111.07  3.000
 RPA  HM23  CM2  HM22  108.46  3.000
 RPA  HM23  CM2  HM21  107.49  3.000
 RPA  HM22  CM2  HM21  107.15  3.000
 RPA  HM23  CM2  C1    111.01  3.000
 RPA  HM22  CM2  C1    112.97  3.000
 RPA  HM21  CM2  C1    109.55  3.000
 RPA  H22   C2   H21A  105.89  3.000
 RPA  H22   C2   C3    108.55  3.000
 RPA  H21A  C2   C3    109.16  3.000
 RPA  H22   C2   C1    109.25  3.000
 RPA  H21A  C2   C1    106.91  3.000
 RPA  C3    C2   C1    116.57  3.000
 RPA  H32   C3   H31   105.47  3.000
 RPA  H32   C3   C4    108.49  3.000
 RPA  H31   C3   C4    108.92  3.000
 RPA  H32   C3   C2    108.09  3.000
 RPA  H31   C3   C2    111.14  3.000
 RPA  C4    C3   C2    114.33  3.000
 RPA  H42   C4   H41   106.62  3.000
 RPA  H42   C4   C5    109.71  3.000
 RPA  H41   C4   C5    109.46  3.000
 RPA  H42   C4   C3    110.19  3.000
 RPA  H41   C4   C3    108.45  3.000
 RPA  C5    C4   C3    112.25  3.000
 RPA  C6    C5   CM3   124.51  3.000
 RPA  C6    C5   C4    120.08  3.000
 RPA  CM3   C5   C4    115.41  3.000
 RPA  HM33  CM3  HM32  106.27  3.000
 RPA  HM33  CM3  HM31  107.67  3.000
 RPA  HM32  CM3  HM31  107.49  3.000
 RPA  HM33  CM3  C5    110.00  3.000
 RPA  HM32  CM3  C5    111.10  3.000
 RPA  HM31  CM3  C5    113.96  3.000
 RPA  H6    C6   C7    115.65  3.000
 RPA  H6    C6   C5    117.48  3.000
 RPA  C7    C6   C5    126.87  3.000
 RPA  H7    C7   C8    118.96  3.000
 RPA  H7    C7   C6    117.82  3.000
 RPA  C8    C7   C6    123.21  3.000
 RPA  H8    C8   C9    116.20  3.000
 RPA  H8    C8   C7    118.36  3.000
 RPA  C9    C8   C7    125.44  3.000
 RPA  C10   C9   CM4   123.61  3.000
 RPA  C10   C9   C8    118.40  3.000
 RPA  CM4   C9   C8    117.98  3.000
 RPA  HM43  CM4  HM42  106.75  3.000
 RPA  HM43  CM4  HM41  107.35  3.000
 RPA  HM42  CM4  HM41  107.49  3.000
 RPA  HM43  CM4  C9    110.84  3.000
 RPA  HM42  CM4  C9    110.88  3.000
 RPA  HM41  CM4  C9    113.24  3.000
 RPA  H10   C10  C11   115.83  3.000
 RPA  H10   C10  C9    117.32  3.000
 RPA  C11   C10  C9    126.84  3.000
 RPA  H11   C11  C12   118.82  3.000
 RPA  H11   C11  C10   118.02  3.000
 RPA  C12   C11  C10   123.15  3.000
 RPA  H12   C12  C13   116.36  3.000
 RPA  H12   C12  C11   118.43  3.000
 RPA  C13   C12  C11   125.18  3.000
 RPA  C14   C13  CM5   123.61  3.000
 RPA  C14   C13  C12   118.25  3.000
 RPA  CM5   C13  C12   118.11  3.000
 RPA  HM53  CM5  HM52  106.81  3.000
 RPA  HM53  CM5  HM51  107.50  3.000
 RPA  HM52  CM5  HM51  107.38  3.000
 RPA  HM53  CM5  C13   110.97  3.000
 RPA  HM52  CM5  C13   110.68  3.000
 RPA  HM51  CM5  C13   113.20  3.000
 RPA  H14   C14  C15   115.99  3.000
 RPA  H14   C14  C13   117.37  3.000
 RPA  C15   C14  C13   126.60  3.000
 RPA  H15   C15  C16   117.47  3.000
 RPA  H15   C15  C14   118.62  3.000
 RPA  C16   C15  C14   123.87  3.000
 RPA  H16   C16  C17   119.73  3.000
 RPA  H16   C16  C15   118.81  3.000
 RPA  C17   C16  C15   121.40  3.000
 RPA  H17   C17  C18   116.71  3.000
 RPA  H17   C17  C16   114.85  3.000
 RPA  C18   C17  C16   128.40  3.000
 RPA  C19   C18  CM6   119.37  3.000
 RPA  C19   C18  C17   117.73  3.000
 RPA  CM6   C18  C17   122.83  3.000
 RPA  HM63  CM6  HM62  106.20  3.000
 RPA  HM63  CM6  O11   111.36  3.000
 RPA  HM62  CM6  O11   111.39  3.000
 RPA  HM63  CM6  C18   108.89  3.000
 RPA  HM62  CM6  C18   110.42  3.000
 RPA  O11   CM6  C18   108.54  3.000
 RPA  H19   C19  C20   117.15  3.000
 RPA  H19   C19  C18   115.24  3.000
 RPA  C20   C19  C18   127.58  3.000
 RPA  H20   C20  C21   118.85  3.000
 RPA  H20   C20  C19   120.16  3.000
 RPA  C21   C20  C19   120.97  3.000
 RPA  H21   C21  C22   116.64  3.000
 RPA  H21   C21  C20   115.01  3.000
 RPA  C22   C21  C20   128.33  3.000
 RPA  C23   C22  CM7   118.61  3.000
 RPA  C23   C22  C21   117.42  3.000
 RPA  CM7   C22  C21   123.95  3.000
 RPA  HM73  CM7  HM72  107.63  3.000
 RPA  HM73  CM7  HM71  107.51  3.000
 RPA  HM72  CM7  HM71  106.70  3.000
 RPA  HM73  CM7  C22   112.91  3.000
 RPA  HM72  CM7  C22   110.95  3.000
 RPA  HM71  CM7  C22   110.86  3.000
 RPA  H23   C23  C24   117.60  3.000
 RPA  H23   C23  C22   115.70  3.000
 RPA  C24   C23  C22   126.68  3.000
 RPA  H24   C24  C25   118.70  3.000
 RPA  H24   C24  C23   119.64  3.000
 RPA  C25   C24  C23   121.64  3.000
 RPA  H25   C25  C26   117.65  3.000
 RPA  H25   C25  C24   114.90  3.000
 RPA  C26   C25  C24   127.45  3.000
 RPA  C27   C26  CM8   114.80  3.000
 RPA  C27   C26  C25   121.38  3.000
 RPA  CM8   C26  C25   123.82  3.000
 RPA  HM83  CM8  HM82  107.77  3.000
 RPA  HM83  CM8  HM81  107.55  3.000
 RPA  HM82  CM8  HM81  106.47  3.000
 RPA  HM83  CM8  C26   113.71  3.000
 RPA  HM82  CM8  C26   110.76  3.000
 RPA  HM81  CM8  C26   110.26  3.000
 RPA  H27   C27  C28   117.97  3.000
 RPA  H27   C27  C26   115.77  3.000
 RPA  C28   C27  C26   126.21  3.000
 RPA  H28   C28  C29   118.01  3.000
 RPA  H28   C28  C27   118.74  3.000
 RPA  C29   C28  C27   123.24  3.000
 RPA  H29   C29  C30   117.56  3.000
 RPA  H29   C29  C28   115.57  3.000
 RPA  C30   C29  C28   126.87  3.000
 RPA  CM0   C30  CM9   114.50  3.000
 RPA  CM0   C30  C29   124.90  3.000
 RPA  CM9   C30  C29   120.60  3.000
 RPA  HM93  CM9  HM92  108.17  3.000
 RPA  HM93  CM9  HM91  106.30  3.000
 RPA  HM92  CM9  HM91  108.18  3.000
 RPA  HM93  CM9  C30   110.84  3.000
 RPA  HM92  CM9  C30   112.28  3.000
 RPA  HM91  CM9  C30   110.85  3.000
 RPA  HM03  CM0  HM02  107.80  3.000
 RPA  HM03  CM0  HM01  106.24  3.000
 RPA  HM02  CM0  HM01  107.82  3.000
 RPA  HM03  CM0  C30   110.22  3.000
 RPA  HM02  CM0  C30   114.13  3.000
 RPA  HM01  CM0  C30   110.29  3.000
 RPA  HM61  O11  CM6   107.85  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
 RPA  Var_01  CM1   C1   O1'  C1'   165.30  30.0  3
 RPA  Var_02  C7    C6   C5   C4    177.39   0.0  2
 RPA  Var_03  C9    C8   C7   C6    179.60   0.0  2
 RPA  Var_04  C11   C10  C9   C8   -179.06   0.0  2
 RPA  Var_05  C13   C12  C11  C10  -177.35   0.0  2
 RPA  Var_06  C15   C14  C13  C12  -175.56   0.0  2
 RPA  Var_07  C17   C16  C15  C14  -175.59   0.0  2
 RPA  Var_08  CM6   C18  C17  C16     2.16   0.0  2
 RPA  Var_09  C21   C20  C19  C18  -177.46   0.0  2
 RPA  Var_10  CM7   C22  C21  C20     1.71   0.0  2
 RPA  Var_11  C25   C24  C23  C22  -176.93   0.0  2
 RPA  Var_12  CM8   C26  C25  C24     4.36   0.0  2
 RPA  Var_13  C29   C28  C27  C26  -179.74   0.0  2
 RPA  Var_14  CM9   C30  C29  C28  -179.92   0.0  2
 RPA  Var_15  C3    C2   C1   O1'  -179.28  30.0  3
 RPA  Var_16  C4    C3   C2   C1    -95.06  30.0  3
 RPA  Var_17  C5    C4   C3   C2   -176.31  30.0  3
 RPA  Var_18  CM3   C5   C4   C3     74.57  30.0  3
 RPA  Var_19  C8    C7   C6   C5    178.97  30.0  2
 RPA  Var_20  CM4   C9   C8   C7     -1.82  30.0  2
 RPA  Var_21  C12   C11  C10  C9    174.80  30.0  2
 RPA  Var_22  CM5   C13  C12  C11    -4.38  30.0  2
 RPA  Var_23  C16   C15  C14  C13   175.24  30.0  2
 RPA  Var_24  C18   C17  C16  C15   175.08  30.0  2
 RPA  Var_25  O11   CM6  C18  C17  -103.05  30.0  3
 RPA  Var_26  C20   C19  C18  C17   175.67  30.0  2
 RPA  Var_27  C22   C21  C20  C19   177.45  30.0  2
 RPA  Var_28  C24   C23  C22  C21   177.94  30.0  2
 RPA  Var_29  C26   C25  C24  C23   178.51  30.0  2
 RPA  Var_30  C28   C27  C26  C25    26.02  30.0  2
 RPA  Var_31  C30   C29  C28  C27  -178.90  30.0  2
 RPA  Var_32  HM11  CM1  C1   O1'   178.91  30.0  3
 RPA  Var_33  HM21  CM2  C1   O1'   172.42  30.0  3
 RPA  Var_34  HM31  CM3  C5   C4    179.35  30.0  3
 RPA  Var_35  HM41  CM4  C9   C8   -178.71  30.0  3
 RPA  Var_36  HM51  CM5  C13  C12  -176.51  30.0  3
 RPA  Var_37  HM71  CM7  C22  C21   122.26  30.0  3
 RPA  Var_38  HM81  CM8  C26  C25   128.99  30.0  3
 RPA  Var_39  HM91  CM9  C30  C29  -121.09  30.0  3
 RPA  Var_40  HM01  CM0  C30  C29  -121.59  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
 RPA  chir_01  C1'  C2'  O1'  O5'  positiv
 RPA  chir_02  C2'  O2'  C1'  C3'  negativ
 RPA  chir_03  C3'  O3'  C2'  C4'  positiv
 RPA  chir_04  C4'  O4'  C5'  C3'  positiv
 RPA  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
 RPA  plan-1   C20  0.020
 RPA  plan-1   C21  0.020
 RPA  plan-1   C22  0.020
 RPA  plan-1   CM7  0.020
 RPA  plan-1   C23  0.020
 RPA  plan-1   H21  0.020
 RPA  plan-2   C22  0.020
 RPA  plan-2   C23  0.020
 RPA  plan-2   C24  0.020
 RPA  plan-2   C25  0.020
 RPA  plan-2   H23  0.020
 RPA  plan-2   H24  0.020
 RPA  plan-3   C24  0.020
 RPA  plan-3   C25  0.020
 RPA  plan-3   C26  0.020
 RPA  plan-3   CM8  0.020
 RPA  plan-3   C27  0.020
 RPA  plan-3   H25  0.020
 RPA  plan-4   C26  0.020
 RPA  plan-4   C27  0.020
 RPA  plan-4   C28  0.020
 RPA  plan-4   C29  0.020
 RPA  plan-4   H27  0.020
 RPA  plan-4   H28  0.020
 RPA  plan-5   C28  0.020
 RPA  plan-5   C29  0.020
 RPA  plan-5   C30  0.020
 RPA  plan-5   CM9  0.020
 RPA  plan-5   CM0  0.020
 RPA  plan-5   H29  0.020
 RPA  plan-6   C4   0.020
 RPA  plan-6   C5   0.020
 RPA  plan-6   CM3  0.020
 RPA  plan-6   C6   0.020
 RPA  plan-6   C7   0.020
 RPA  plan-6   H6   0.020
 RPA  plan-7   C6   0.020
 RPA  plan-7   C7   0.020
 RPA  plan-7   C8   0.020
 RPA  plan-7   C9   0.020
 RPA  plan-7   H7   0.020
 RPA  plan-7   H8   0.020
 RPA  plan-8   C8   0.020
 RPA  plan-8   C9   0.020
 RPA  plan-8   CM4  0.020
 RPA  plan-8   C10  0.020
 RPA  plan-8   C11  0.020
 RPA  plan-8   H10  0.020
 RPA  plan-9   C10  0.020
 RPA  plan-9   C11  0.020
 RPA  plan-9   C12  0.020
 RPA  plan-9   C13  0.020
 RPA  plan-9   H11  0.020
 RPA  plan-9   H12  0.020
 RPA  plan-10  C12  0.020
 RPA  plan-10  C13  0.020
 RPA  plan-10  CM5  0.020
 RPA  plan-10  C14  0.020
 RPA  plan-10  C15  0.020
 RPA  plan-10  H14  0.020
 RPA  plan-11  C14  0.020
 RPA  plan-11  C15  0.020
 RPA  plan-11  C16  0.020
 RPA  plan-11  C17  0.020
 RPA  plan-11  H15  0.020
 RPA  plan-11  H16  0.020
 RPA  plan-12  C16  0.020
 RPA  plan-12  C17  0.020
 RPA  plan-12  C18  0.020
 RPA  plan-12  CM6  0.020
 RPA  plan-12  C19  0.020
 RPA  plan-12  H17  0.020
 RPA  plan-13  C18  0.020
 RPA  plan-13  C19  0.020
 RPA  plan-13  C20  0.020
 RPA  plan-13  C21  0.020
 RPA  plan-13  H19  0.020
 RPA  plan-13  H20  0.020

