# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 24 23:08:39 2020
#   Inital geometry file: a 213 line input string
#   Ligand name: (1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-4-O-benzyl-2-deoxy-alpha-D-glucopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@H](CO)[C@@H](OCc5ccccc5)[C@H](O)[C@H]4N)[C@@H]2O)[C@H](N)[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
 RPO  RPO  '(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-4-O-benzyl-2-deoxy-alpha-D-glucopyranoside'  ligand  100  49  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RPO
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
 RPO  C1    C  CH1   0   0.274   2.1267  -0.6019   1.0113
 RPO  O1    O  O2    0  -0.521   1.9746  -1.2129  -0.2380
 RPO  C2    C  CH1   0  -0.190   1.9658   0.9105   0.8601
 RPO  N2    N  NH2   0  -0.820   0.7423   1.3642   0.2323
 RPO  C3    C  CH1   0   0.053   3.1635   1.5258   0.1363
 RPO  O3    O  OH1   0  -0.678   3.0144   2.9199   0.0691
 RPO  C4    C  CH1   0   0.048   4.4228   1.1683   0.9022
 RPO  O4    O  O2    0  -0.505   5.5637   1.6490   0.2280
 RPO  C5    C  CH1   0  -0.000   4.5170  -0.3586   1.0027
 RPO  O5    O  O2    0  -0.500   3.3574  -0.9036   1.6087
 RPO  C6    C  CH2   0  -0.194   5.7153  -0.8470   1.7854
 RPO  O6    O  OH1   0  -0.671   5.6809  -0.3279   3.0938
 RPO  CAL   C  CR16  0  -0.243   8.8497   4.0206  -1.4610
 RPO  CAM   C  CR16  0  -0.296   7.7021   3.8131  -0.7072
 RPO  CAN   C  CR16  0  -0.265   9.9453   3.1812  -1.3054
 RPO  CAO   C  CR6   0   0.083   7.6359   2.7701   0.2121
 RPO  CAP   C  CR16  0  -0.242   9.8882   2.1355  -0.3926
 RPO  CAU   C  CH2   0  -0.222   6.3813   2.5140   0.9930
 RPO  CBC   C  CR16  0  -0.298   8.7383   1.9325   0.3581
 RPO  CBD   C  CH1   0  -0.141   0.6486  -5.0922  -1.3562
 RPO  CAT   C  CH2   0  -0.467   2.1371  -4.8328  -1.1689
 RPO  CBE   C  CH1   0  -0.107   2.4685  -3.3465  -1.2533
 RPO  CBT   C  CH1   0   0.063   1.6457  -2.5889  -0.2098
 RPO  CBW   C  CH1   0   0.019   0.1507  -2.8003  -0.4900
 RPO  CBI   C  CH1   0   0.084  -0.1674  -4.2831  -0.3466
 RPO  NAB   N  NH2   0  -0.807   0.2321  -6.4813  -1.2472
 RPO  NAC   N  NH2   0  -0.798   3.8889  -3.1534  -1.0183
 RPO  O1'   O  O2    0  -0.516  -0.5886  -2.0111   0.4262
 RPO  OAH   O  OH1   0  -0.680  -1.5372  -4.5201  -0.5418
 RPO  C4'   C  CH1   0   0.033  -2.7685   0.2515  -1.0948
 RPO  O4'   O  O2    0  -0.511  -1.5836  -0.5241  -1.0133
 RPO  C1'   C  CH1   0   0.281  -1.7913  -1.4959  -0.0108
 RPO  C2'   C  CH1   0   0.008  -2.4645  -0.6977   1.1004
 RPO  O2'   O  OH1   0  -0.651  -3.1557  -1.4411   2.0533
 RPO  C3'   C  CH1   0  -0.072  -3.4033   0.2284   0.3130
 RPO  O3'   O  O2    0  -0.498  -4.7066  -0.3000   0.2621
 RPO  C5'   C  CH2   0  -0.182  -2.4445   1.6453  -1.5734
 RPO  O5'   O  OH1   0  -0.667  -1.8741   1.5699  -2.8546
 RPO  CBM   C  CH1   0   0.028  -6.8556   2.5031   0.2179
 RPO  OAV   O  O2    0  -0.502  -5.9181   1.5376  -0.2200
 RPO  CBQ   C  CH1   0   0.327  -5.7067   0.5276   0.7318
 RPO  CBF   C  CH1   0  -0.150  -6.9684  -0.2985   0.9614
 RPO  NAD   N  NH2   0  -0.799  -7.3210  -1.0432  -0.2313
 RPO  CBH   C  CH1   0  -0.036  -8.1087   0.6477   1.3532
 RPO  OAG   O  OH1   0  -0.668  -7.8474   1.0650   2.6747
 RPO  CBJ   C  CH1   0   0.027  -8.2256   1.8690   0.4204
 RPO  OAI   O  OH1   0  -0.663  -8.7751   1.5458  -0.8290
 RPO  CAQ   C  CH2   0  -0.304  -6.8497   3.6490  -0.7757
 RPO  NAA   N  NH2   0  -0.810  -5.5813   4.3621  -0.7235
 RPO  H1    H  HCH1  0   0.232   1.3772  -0.9776   1.7143
 RPO  H2    H  HCH1  0   0.253   1.9700   1.3106   1.8797
 RPO  HN2   H  HNH2  0   0.357   0.4968   0.7763  -0.5547
 RPO  HN2A  H  HNH2  0   0.362  -0.0266   1.3022   0.8847
 RPO  H3    H  HCH1  0   0.195   3.2355   1.0969  -0.8772
 RPO  HO3   H  HOH1  0   0.440   2.0692   3.0591  -0.0957
 RPO  H4    H  HCH1  0   0.226   4.3464   1.5990   1.9095
 RPO  H5    H  HCH1  0   0.219   4.6479  -0.7462  -0.0151
 RPO  H6    H  HCH2  0   0.219   5.7020  -1.9450   1.7809
 RPO  H6A   H  HCH2  0   0.208   6.6191  -0.5408   1.2452
 RPO  HO6   H  HOH1  0   0.458   6.4760  -0.6161   3.5503
 RPO  HAM   H  HCR6  0   0.251   6.8513   4.4729  -0.8323
 RPO  HAN   H  HCR6  0   0.257  10.8416   3.3434  -1.8904
 RPO  HAP   H  HCR6  0   0.256  10.7401   1.4804  -0.2629
 RPO  HAU   H  HCH2  0   0.223   5.8611   3.4567   1.1999
 RPO  HAUA  H  HCH2  0   0.219   6.6300   2.0584   1.9585
 RPO  HBC   H  HCR6  0   0.248   8.7008   1.1179   1.0722
 RPO  HBD   H  HCH1  0   0.237   0.3590  -4.7513  -2.3576
 RPO  HATA  H  HCH2  0   0.249   2.7005  -5.3765  -1.9325
 RPO  HBE   H  HCH1  0   0.209   2.1568  -2.9859  -2.2481
 RPO  HBT   H  HCH1  0   0.223   1.8897  -3.0115   0.7749
 RPO  HBW   H  HCH1  0   0.230  -0.0618  -2.4821  -1.5194
 RPO  HBI   H  HCH1  0   0.190   0.1355  -4.5987   0.6683
 RPO  HNAC  H  HNH2  0   0.362   0.5345  -7.0070  -2.0567
 RPO  HNAD  H  HNH2  0   0.349   0.6704  -6.9156  -0.4423
 RPO  HNAE  H  HNH2  0   0.347   4.4071  -3.7307  -1.6701
 RPO  HNAF  H  HNH2  0   0.356   4.1393  -2.2023  -1.2520
 RPO  HOAH  H  HOH1  0   0.442  -1.5896  -5.4629  -0.7658
 RPO  H4'   H  HCH1  0   0.239  -3.4744  -0.2167  -1.7943
 RPO  H1'   H  HCH1  0   0.211  -2.4583  -2.2851  -0.3869
 RPO  H2'   H  HCH1  0   0.218  -1.6823  -0.0737   1.5593
 RPO  HO2'  H  HOH1  0   0.457  -2.5100  -1.8839   2.6127
 RPO  H3'   H  HCH1  0   0.258  -3.4179   1.2276   0.7612
 RPO  H5'   H  HCH2  0   0.209  -3.3847   2.2127  -1.5761
 RPO  H5'A  H  HCH2  0   0.199  -1.7751   2.1368  -0.8544
 RPO  HO5'  H  HOH1  0   0.459  -1.6650   2.4625  -3.1442
 RPO  HBM   H  HCH1  0   0.212  -6.5426   2.9079   1.1926
 RPO  HBQ   H  HCH1  0   0.192  -5.4103   0.9929   1.6880
 RPO  HBF   H  HCH1  0   0.228  -6.7762  -0.9470   1.8309
 RPO  HNAG  H  HNH2  0   0.347  -6.6330  -1.7675  -0.3902
 RPO  HNAH  H  HNH2  0   0.345  -8.1962  -1.5270  -0.0744
 RPO  HBH   H  HCH1  0   0.230  -9.0572   0.0859   1.3120
 RPO  HOAG  H  HOH1  0   0.453  -8.5262   1.6948   2.9375
 RPO  HBJ   H  HCH1  0   0.211  -8.8532   2.6150   0.9379
 RPO  HOAI  H  HOH1  0   0.447  -9.5678   1.0189  -0.6891
 RPO  HAQ   H  HCH2  0   0.208  -7.1044   3.2719  -1.7737
 RPO  HAQA  H  HCH2  0   0.226  -7.6435   4.3441  -0.4909
 RPO  HNAA  H  HNH2  0   0.349  -4.8492   3.7691  -1.0924
 RPO  HNAB  H  HNH2  0   0.350  -5.6229   5.1568  -1.3488
 RPO  HAT   H  HCH2  0   0.226   2.4624  -5.2205  -0.1963
 RPO  HAL   H  HCR6  0   0.257   8.8890   4.8383  -2.1690

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
 RPO  C1   O1    single    1.399  0.020  1.399
 RPO  C1   C2    single    1.528  0.020  1.528
 RPO  C1   O5    single    1.401  0.020  1.401
 RPO  O1   CBT   single    1.415  0.020  1.415
 RPO  C2   N2    single    1.448  0.020  1.448
 RPO  C2   C3    single    1.529  0.020  1.529
 RPO  C3   O3    single    1.404  0.020  1.404
 RPO  C3   C4    single    1.517  0.020  1.517
 RPO  C4   O4    single    1.410  0.020  1.410
 RPO  C4   C5    single    1.533  0.020  1.533
 RPO  O4   CAU   single    1.415  0.020  1.415
 RPO  C5   O5    single    1.417  0.020  1.417
 RPO  C5   C6    single    1.512  0.020  1.512
 RPO  C6   O6    single    1.408  0.020  1.408
 RPO  C1'  O1'   single    1.379  0.020  1.379
 RPO  C1'  C2'   single    1.525  0.020  1.525
 RPO  C1'  O4'   single    1.412  0.020  1.412
 RPO  O1'  CBW   single    1.417  0.020  1.417
 RPO  C2'  O2'   single    1.392  0.020  1.392
 RPO  C2'  C3'   single    1.536  0.020  1.536
 RPO  C3'  O3'   single    1.407  0.020  1.407
 RPO  C3'  C4'   single    1.544  0.020  1.544
 RPO  O3'  CBQ   single    1.380  0.020  1.380
 RPO  C4'  O4'   single    1.419  0.020  1.419
 RPO  C4'  C5'   single    1.509  0.020  1.509
 RPO  C5'  O5'   single    1.404  0.020  1.404
 RPO  NAA  CAQ   single    1.456  0.020  1.456
 RPO  NAB  CBD   single    1.454  0.020  1.454
 RPO  NAC  CBE   single    1.453  0.020  1.453
 RPO  NAD  CBF   single    1.450  0.020  1.450
 RPO  OAG  CBH   single    1.410  0.020  1.410
 RPO  OAH  CBI   single    1.404  0.020  1.404
 RPO  OAI  CBJ   single    1.403  0.020  1.403
 RPO  CAL  CAM   aromatic  1.389  0.020  1.389
 RPO  CAL  CAN   aromatic  1.389  0.020  1.389
 RPO  CAM  CAO   aromatic  1.392  0.020  1.392
 RPO  CAN  CAP   aromatic  1.389  0.020  1.389
 RPO  CAO  CAU   single    1.500  0.020  1.500
 RPO  CAO  CBC   aromatic  1.392  0.020  1.392
 RPO  CAP  CBC   aromatic  1.388  0.020  1.388
 RPO  CAQ  CBM   single    1.517  0.020  1.517
 RPO  CAT  CBD   single    1.522  0.020  1.522
 RPO  CAT  CBE   single    1.525  0.020  1.525
 RPO  OAV  CBM   single    1.415  0.020  1.415
 RPO  OAV  CBQ   single    1.404  0.020  1.404
 RPO  CBD  CBI   single    1.530  0.020  1.530
 RPO  CBE  CBT   single    1.530  0.020  1.530
 RPO  CBF  CBH   single    1.533  0.020  1.533
 RPO  CBF  CBQ   single    1.525  0.020  1.525
 RPO  CBH  CBJ   single    1.541  0.020  1.541
 RPO  CBI  CBW   single    1.523  0.020  1.523
 RPO  CBJ  CBM   single    1.523  0.020  1.523
 RPO  CBT  CBW   single    1.536  0.020  1.536
 RPO  C1   H1    single    0.970  0.020  1.090
 RPO  C2   H2    single    0.970  0.020  1.090
 RPO  N2   HN2   single    0.890  0.020  1.040
 RPO  N2   HN2A  single    0.890  0.020  1.040
 RPO  C3   H3    single    0.970  0.020  1.090
 RPO  O3   HO3   single    0.850  0.020  0.980
 RPO  C4   H4    single    0.970  0.020  1.090
 RPO  C5   H5    single    0.970  0.020  1.090
 RPO  C6   H6    single    0.970  0.020  1.090
 RPO  C6   H6A   single    0.970  0.020  1.090
 RPO  O6   HO6   single    0.850  0.020  0.980
 RPO  C1'  H1'   single    0.970  0.020  1.090
 RPO  C2'  H2'   single    0.970  0.020  1.090
 RPO  O2'  HO2'  single    0.850  0.020  0.980
 RPO  C3'  H3'   single    0.970  0.020  1.090
 RPO  C4'  H4'   single    0.970  0.020  1.090
 RPO  C5'  H5'   single    0.970  0.020  1.090
 RPO  C5'  H5'A  single    0.970  0.020  1.090
 RPO  O5'  HO5'  single    0.850  0.020  0.980
 RPO  NAA  HNAA  single    0.890  0.020  1.040
 RPO  NAA  HNAB  single    0.890  0.020  1.040
 RPO  NAB  HNAC  single    0.890  0.020  1.040
 RPO  NAB  HNAD  single    0.890  0.020  1.040
 RPO  NAC  HNAE  single    0.890  0.020  1.040
 RPO  NAC  HNAF  single    0.890  0.020  1.040
 RPO  NAD  HNAG  single    0.890  0.020  1.040
 RPO  NAD  HNAH  single    0.890  0.020  1.040
 RPO  OAG  HOAG  single    0.850  0.020  0.980
 RPO  OAH  HOAH  single    0.850  0.020  0.980
 RPO  OAI  HOAI  single    0.850  0.020  0.980
 RPO  CAL  HAL   single    0.930  0.020  1.080
 RPO  CAM  HAM   single    0.930  0.020  1.080
 RPO  CAN  HAN   single    0.930  0.020  1.080
 RPO  CAP  HAP   single    0.930  0.020  1.080
 RPO  CAQ  HAQ   single    0.970  0.020  1.090
 RPO  CAQ  HAQA  single    0.970  0.020  1.090
 RPO  CAT  HAT   single    0.970  0.020  1.090
 RPO  CAT  HATA  single    0.970  0.020  1.090
 RPO  CAU  HAU   single    0.970  0.020  1.090
 RPO  CAU  HAUA  single    0.970  0.020  1.090
 RPO  CBC  HBC   single    0.930  0.020  1.080
 RPO  CBD  HBD   single    0.970  0.020  1.090
 RPO  CBE  HBE   single    0.970  0.020  1.090
 RPO  CBF  HBF   single    0.970  0.020  1.090
 RPO  CBH  HBH   single    0.970  0.020  1.090
 RPO  CBI  HBI   single    0.970  0.020  1.090
 RPO  CBJ  HBJ   single    0.970  0.020  1.090
 RPO  CBM  HBM   single    0.970  0.020  1.090
 RPO  CBQ  HBQ   single    0.970  0.020  1.090
 RPO  CBT  HBT   single    0.970  0.020  1.090
 RPO  CBW  HBW   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
 RPO  H1    C1   O5    104.70  3.000
 RPO  H1    C1   C2    109.35  3.000
 RPO  O5    C1   C2    110.35  3.000
 RPO  H1    C1   O1    110.44  3.000
 RPO  O5    C1   O1    112.48  3.000
 RPO  C2    C1   O1    109.42  3.000
 RPO  CBT   O1   C1    115.61  3.000
 RPO  H2    C2   C3    106.90  3.000
 RPO  H2    C2   N2    107.00  3.000
 RPO  C3    C2   N2    109.30  3.000
 RPO  H2    C2   C1    105.60  3.000
 RPO  C3    C2   C1    111.26  3.000
 RPO  N2    C2   C1    116.22  3.000
 RPO  HN2A  N2   HN2   106.36  3.000
 RPO  HN2A  N2   C2    110.11  3.000
 RPO  HN2   N2   C2    111.10  3.000
 RPO  H3    C3   C4    108.55  3.000
 RPO  H3    C3   O3    110.44  3.000
 RPO  C4    C3   O3    110.27  3.000
 RPO  H3    C3   C2    109.25  3.000
 RPO  C4    C3   C2    108.45  3.000
 RPO  O3    C3   C2    109.83  3.000
 RPO  HO3   O3   C3    104.73  3.000
 RPO  H4    C4   C5    109.56  3.000
 RPO  H4    C4   O4    111.17  3.000
 RPO  C5    C4   O4    108.74  3.000
 RPO  H4    C4   C3    108.24  3.000
 RPO  C5    C4   C3    108.60  3.000
 RPO  O4    C4   C3    110.49  3.000
 RPO  CAU   O4   C4    114.68  3.000
 RPO  H5    C5   C6    105.76  3.000
 RPO  H5    C5   O5    111.00  3.000
 RPO  C6    C5   O5    107.63  3.000
 RPO  H5    C5   C4    107.36  3.000
 RPO  C6    C5   C4    113.85  3.000
 RPO  O5    C5   C4    111.14  3.000
 RPO  C5    O5   C1    116.97  3.000
 RPO  H6A   C6   H6    106.69  3.000
 RPO  H6A   C6   O6    112.02  3.000
 RPO  H6    C6   O6    111.84  3.000
 RPO  H6A   C6   C5    107.94  3.000
 RPO  H6    C6   C5    108.13  3.000
 RPO  O6    C6   C5    110.03  3.000
 RPO  HO6   O6   C6    108.10  3.000
 RPO  HAL   CAL  CAN   120.08  3.000
 RPO  HAL   CAL  CAM   119.87  3.000
 RPO  CAN   CAL  CAM   120.05  3.000
 RPO  HAM   CAM  CAO   119.67  3.000
 RPO  HAM   CAM  CAL   119.67  3.000
 RPO  CAO   CAM  CAL   120.65  3.000
 RPO  HAN   CAN  CAP   120.13  3.000
 RPO  HAN   CAN  CAL   120.13  3.000
 RPO  CAP   CAN  CAL   119.74  3.000
 RPO  CBC   CAO  CAU   120.34  3.000
 RPO  CBC   CAO  CAM   118.84  3.000
 RPO  CAU   CAO  CAM   120.77  3.000
 RPO  HAP   CAP  CBC   119.91  3.000
 RPO  HAP   CAP  CAN   120.12  3.000
 RPO  CBC   CAP  CAN   119.96  3.000
 RPO  HAUA  CAU  HAU   107.39  3.000
 RPO  HAUA  CAU  CAO   109.86  3.000
 RPO  HAU   CAU  CAO   110.38  3.000
 RPO  HAUA  CAU  O4    110.68  3.000
 RPO  HAU   CAU  O4    110.70  3.000
 RPO  CAO   CAU  O4    107.83  3.000
 RPO  HBC   CBC  CAP   119.66  3.000
 RPO  HBC   CBC  CAO   119.59  3.000
 RPO  CAP   CBC  CAO   120.75  3.000
 RPO  HBD   CBD  NAB   106.84  3.000
 RPO  HBD   CBD  CBI   107.30  3.000
 RPO  NAB   CBD  CBI   107.63  3.000
 RPO  HBD   CBD  CAT   108.51  3.000
 RPO  CBI   CBD  CAT   110.50  3.000
 RPO  NAB   CBD  CAT   115.69  3.000
 RPO  HATA  CAT  HAT   106.90  3.000
 RPO  HATA  CAT  CBE   109.50  3.000
 RPO  HAT   CAT  CBE   109.22  3.000
 RPO  HATA  CAT  CBD   109.46  3.000
 RPO  HAT   CAT  CBD   109.82  3.000
 RPO  CBE   CAT  CBD   111.82  3.000
 RPO  HBE   CBE  NAC   112.26  3.000
 RPO  HBE   CBE  CBT   107.53  3.000
 RPO  NAC   CBE  CBT   110.47  3.000
 RPO  HBE   CBE  CAT   107.88  3.000
 RPO  CBT   CBE  CAT   109.15  3.000
 RPO  NAC   CBE  CAT   109.46  3.000
 RPO  HBT   CBT  CBW   109.07  3.000
 RPO  HBT   CBT  CBE   107.53  3.000
 RPO  CBW   CBT  CBE   109.33  3.000
 RPO  HBT   CBT  O1    109.89  3.000
 RPO  CBW   CBT  O1    110.89  3.000
 RPO  CBE   CBT  O1    110.06  3.000
 RPO  HBW   CBW  O1'   110.10  3.000
 RPO  HBW   CBW  CBI   109.26  3.000
 RPO  O1'   CBW  CBI   111.85  3.000
 RPO  HBW   CBW  CBT   108.64  3.000
 RPO  CBI   CBW  CBT   108.67  3.000
 RPO  O1'   CBW  CBT   108.25  3.000
 RPO  HBI   CBI  OAH   110.30  3.000
 RPO  HBI   CBI  CBW   107.89  3.000
 RPO  OAH   CBI  CBW   110.79  3.000
 RPO  HBI   CBI  CBD   107.99  3.000
 RPO  CBW   CBI  CBD   109.96  3.000
 RPO  OAH   CBI  CBD   109.84  3.000
 RPO  HNAD  NAB  HNAC  106.46  3.000
 RPO  HNAD  NAB  CBD   110.17  3.000
 RPO  HNAC  NAB  CBD   110.53  3.000
 RPO  HNAF  NAC  HNAE  105.11  3.000
 RPO  HNAF  NAC  CBE   109.26  3.000
 RPO  HNAE  NAC  CBE   108.68  3.000
 RPO  C1'   O1'  CBW   117.26  3.000
 RPO  HOAH  OAH  CBI   104.41  3.000
 RPO  H4'   C4'  C5'   109.25  3.000
 RPO  H4'   C4'  C3'   108.05  3.000
 RPO  C5'   C4'  C3'   113.03  3.000
 RPO  H4'   C4'  O4'   109.90  3.000
 RPO  C5'   C4'  O4'   110.12  3.000
 RPO  C3'   C4'  O4'   106.43  3.000
 RPO  C1'   O4'  C4'   107.11  3.000
 RPO  H1'   C1'  C2'   110.93  3.000
 RPO  H1'   C1'  O4'   109.90  3.000
 RPO  C2'   C1'  O4'   102.84  3.000
 RPO  H1'   C1'  O1'   111.66  3.000
 RPO  O4'   C1'  O1'   110.72  3.000
 RPO  C2'   C1'  O1'   110.46  3.000
 RPO  H2'   C2'  C3'   107.83  3.000
 RPO  H2'   C2'  O2'   111.73  3.000
 RPO  C3'   C2'  O2'   111.67  3.000
 RPO  H2'   C2'  C1'   106.67  3.000
 RPO  C3'   C2'  C1'   102.23  3.000
 RPO  O2'   C2'  C1'   116.00  3.000
 RPO  HO2'  O2'  C2'   108.09  3.000
 RPO  H3'   C3'  O3'   110.18  3.000
 RPO  H3'   C3'  C2'   110.39  3.000
 RPO  O3'   C3'  C2'   110.99  3.000
 RPO  H3'   C3'  C4'   111.40  3.000
 RPO  O3'   C3'  C4'   110.69  3.000
 RPO  C2'   C3'  C4'   103.01  3.000
 RPO  CBQ   O3'  C3'   115.69  3.000
 RPO  H5'A  C5'  H5'   106.99  3.000
 RPO  H5'A  C5'  O5'   111.94  3.000
 RPO  H5'   C5'  O5'   111.92  3.000
 RPO  H5'A  C5'  C4'   109.66  3.000
 RPO  H5'   C5'  C4'   107.11  3.000
 RPO  O5'   C5'  C4'   109.09  3.000
 RPO  HO5'  O5'  C5'   108.26  3.000
 RPO  HBM   CBM  CAQ   107.53  3.000
 RPO  HBM   CBM  CBJ   106.93  3.000
 RPO  CAQ   CBM  CBJ   113.90  3.000
 RPO  HBM   CBM  OAV   109.66  3.000
 RPO  CBJ   CBM  OAV   110.67  3.000
 RPO  CAQ   CBM  OAV   108.07  3.000
 RPO  CBQ   OAV  CBM   112.39  3.000
 RPO  HBQ   CBQ  CBF   108.66  3.000
 RPO  HBQ   CBQ  OAV   108.93  3.000
 RPO  CBF   CBQ  OAV   111.54  3.000
 RPO  HBQ   CBQ  O3'   110.66  3.000
 RPO  CBF   CBQ  O3'   109.01  3.000
 RPO  OAV   CBQ  O3'   108.04  3.000
 RPO  HBF   CBF  CBH   106.95  3.000
 RPO  HBF   CBF  NAD   112.92  3.000
 RPO  CBH   CBF  NAD   110.27  3.000
 RPO  HBF   CBF  CBQ   107.06  3.000
 RPO  CBH   CBF  CBQ   108.64  3.000
 RPO  NAD   CBF  CBQ   110.83  3.000
 RPO  HNAH  NAD  HNAG  105.68  3.000
 RPO  HNAH  NAD  CBF   109.16  3.000
 RPO  HNAG  NAD  CBF   109.37  3.000
 RPO  HBH   CBH  CBJ   108.41  3.000
 RPO  HBH   CBH  OAG   110.18  3.000
 RPO  CBJ   CBH  OAG   110.28  3.000
 RPO  HBH   CBH  CBF   108.41  3.000
 RPO  CBJ   CBH  CBF   113.01  3.000
 RPO  OAG   CBH  CBF   106.52  3.000
 RPO  HOAG  OAG  CBH   108.59  3.000
 RPO  HBJ   CBJ  OAI   110.53  3.000
 RPO  HBJ   CBJ  CBH   107.15  3.000
 RPO  OAI   CBJ  CBH   112.71  3.000
 RPO  HBJ   CBJ  CBM   107.01  3.000
 RPO  CBH   CBJ  CBM   110.01  3.000
 RPO  OAI   CBJ  CBM   109.26  3.000
 RPO  HOAI  OAI  CBJ   108.63  3.000
 RPO  HAQA  CAQ  HAQ   106.69  3.000
 RPO  HAQA  CAQ  NAA   108.17  3.000
 RPO  HAQ   CAQ  NAA   113.78  3.000
 RPO  HAQA  CAQ  CBM   107.87  3.000
 RPO  HAQ   CAQ  CBM   109.60  3.000
 RPO  NAA   CAQ  CBM   110.48  3.000
 RPO  HNAB  NAA  HNAA  105.35  3.000
 RPO  HNAB  NAA  CAQ   109.06  3.000
 RPO  HNAA  NAA  CAQ   109.28  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
 RPO  CONST_01  CBC   CAO  CAM  CAL    0.00   0.0  0
 RPO  CONST_02  CBC   CAP  CAN  CAL    0.00   0.0  0
 RPO  CONST_03  CAP   CAN  CAL  CAM    0.00   0.0  0
 RPO  CONST_04  CAP   CBC  CAO  CAM    0.00   0.0  0
 RPO  CONST_05  CAO   CAM  CAL  CAN    0.00   0.0  0
 RPO  CONST_06  CAO   CBC  CAP  CAN    0.00   0.0  0
 RPO  CONST_07  CAU   CAO  CAM  CAL  180.00   0.0  0
 RPO  CONST_08  CAU   CAO  CBC  CAP  180.00   0.0  0
 RPO  CONST_09  HAP   CAP  CAN  CAL  180.00   0.0  0
 RPO  CONST_10  HAN   CAN  CAL  CAM  180.00   0.0  0
 RPO  CONST_11  HBC   CBC  CAO  CAM  180.00   0.0  0
 RPO  CONST_12  HAM   CAM  CAL  CAN  180.00   0.0  0
 RPO  CONST_13  HAL   CAL  CAM  CAO  180.00   0.0  0
 RPO  Var_01    CAO   CAU  O4   C4   171.90  30.0  3
 RPO  Var_02    CAM   CAO  CAU  O4    88.02  30.0  1
 RPO  Var_03    HNAA  NAA  CAQ  CBM   69.02  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
 RPO  chir_01  C1   O1   C2   O5   positiv
 RPO  chir_02  C2   N2   C1   C3   negativ
 RPO  chir_03  C3   O3   C2   C4   positiv
 RPO  chir_04  C4   O4   C5   C3   positiv
 RPO  chir_05  C5   O5   C4   C6   negativ
 RPO  chir_06  CBD  NAB  CAT  CBI  positiv
 RPO  chir_07  CBE  NAC  CBT  CAT  positiv
 RPO  chir_08  CBT  O1   CBW  CBE  negativ
 RPO  chir_09  CBW  O1'  CBI  CBT  positiv
 RPO  chir_10  CBI  OAH  CBW  CBD  positiv
 RPO  chir_11  C4'  O4'  C3'  C5'  negativ
 RPO  chir_12  C1'  O1'  O4'  C2'  positiv
 RPO  chir_13  C2'  O2'  C3'  C1'  positiv
 RPO  chir_14  C3'  O3'  C2'  C4'  negativ
 RPO  chir_15  CBM  OAV  CAQ  CBJ  negativ
 RPO  chir_16  CBQ  O3'  OAV  CBF  negativ
 RPO  chir_17  CBF  NAD  CBH  CBQ  positiv
 RPO  chir_18  CBH  OAG  CBF  CBJ  positiv
 RPO  chir_19  CBJ  OAI  CBH  CBM  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
 RPO  plan-1  CAL  0.020
 RPO  plan-1  CAM  0.020
 RPO  plan-1  CAN  0.020
 RPO  plan-1  CAO  0.020
 RPO  plan-1  CAP  0.020
 RPO  plan-1  CAU  0.020
 RPO  plan-1  CBC  0.020
 RPO  plan-1  HAM  0.020
 RPO  plan-1  HAN  0.020
 RPO  plan-1  HAP  0.020
 RPO  plan-1  HBC  0.020
 RPO  plan-1  HAL  0.020

