# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 23 00:44:55 2020
#   Inital geometry file: a 344 line input string
#   Ligand name: 5'-O-[(R)-{[(S)-{(2R)-2,3-bis[(9E)-octadec-9-enoyloxy]propoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N)OC(=O)CCCCCCC\C=C\CCCCCCCC
#
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
 58A  58A  5'-O-[(R)-{[(S)-{(2R)-2,3-bis[(9E)-octadec-9-enoyloxy]propoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine  ligand  151  68  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_58A
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
 58A  OAA  O  O      0  -0.501  -4.8054  -3.5977    0.8765
 58A  CAB  C  CR6    0   0.622  -5.3571  -3.7966    1.9475
 58A  NAC  N  N      0  -0.547  -6.6962  -3.9180    2.0657
 58A  CAD  C  CR6    0   0.508  -7.2582  -4.2083    3.2216
 58A  NAE  N  NH2    0  -0.811  -8.5853  -4.3202    3.2692
 58A  CAF  C  CR16   0  -0.459  -6.4908  -4.4053    4.4103
 58A  CAG  C  CR16   0   0.076  -5.1606  -4.2317    4.2937
 58A  NAH  N  NR6    0  -0.553  -4.5764  -3.9207    3.1113
 58A  C1'  C  CR15   0   0.226  -3.1422  -3.6867    3.0756
 58A  O4'  O  O      0  -0.473  -2.8998  -2.3484    2.7595
 58A  C2'  C  CR15   0  -0.048  -2.3237  -4.5580    2.0993
 58A  O2'  O  OH1    0  -0.676  -1.3009  -5.2085    2.8145
 58A  C3'  C  CR15   0  -0.025  -1.7329  -3.5108    1.1384
 58A  O3'  O  OH1    0  -0.655  -0.4425  -3.8456    0.6951
 58A  C4'  C  CR15   0   0.001  -1.6979  -2.2585    2.0134
 58A  C5'  C  CH2    0  -0.195  -1.6630  -0.9799    1.2108
 58A  O5'  O  O2     0  -0.602  -1.6169   0.1761    2.0163
 58A  PAR  P  P      0   1.388  -0.2196   0.9775    2.3322
 58A  OAT  O  O      0  -0.790   0.7200   0.8189    1.1744
 58A  OAS  O  OP    -1  -0.805  -0.6444   2.3290    2.8113
 58A  OAU  O  O2     0  -0.731   0.3375   0.0852    3.5933
 58A  PAV  P  P      0   1.379   1.2432   0.6569    4.8280
 58A  OAX  O  O      0  -0.802   2.1593   1.7290    4.3286
 58A  OAW  O  OP    -1  -0.784   0.3816   0.8744    6.0348
 58A  OAY  O  O2     0  -0.604   2.2172  -0.6443    5.0927
 58A  CAZ  C  CH2    0  -0.209   1.9566  -1.6506    6.0340
 58A  CBA  C  CH1    0  -0.002   1.3270  -2.9227    5.4075
 58A  OBB  O  O2     0  -0.447   1.3632  -2.8597    3.9894
 58A  CBU  C  C      0   0.623   2.5502  -2.7968    3.3926
 58A  OCK  O  O      0  -0.468   3.5854  -3.0597    3.9559
 58A  CBV  C  CH2    0  -0.607   2.4251  -2.3964    1.9520
 58A  CBW  C  CH2    0  -0.412   3.7480  -2.0067    1.3134
 58A  CBX  C  CH2    0  -0.420   3.5639  -1.5665   -0.1334
 58A  CBY  C  CH2    0  -0.412   4.8650  -1.0968   -0.7725
 58A  CBZ  C  CH2    0  -0.413   4.7219  -0.7215   -2.2419
 58A  CCA  C  CH2    0  -0.411   6.0255  -0.2212   -2.8525
 58A  CCB  C  CH2    0  -0.481   5.9192   0.0746   -4.3497
 58A  CCC  C  C1     0  -0.211   7.1978   0.6226   -4.9012
 58A  CCD  C  C1     0  -0.211   8.0184  -0.0263   -5.7223
 58A  CCE  C  CH2    0  -0.481   9.3424   0.4851   -6.1962
 58A  CCF  C  CH2    0  -0.411  10.5081  -0.2908   -5.5803
 58A  CCG  C  CH2    0  -0.414  11.8707   0.1721   -6.0796
 58A  CCH  C  CH2    0  -0.412  13.0265  -0.5679   -5.4185
 58A  CCI  C  CH2    0  -0.412  14.3970  -0.1094   -5.9006
 58A  CCJ  C  CH2    0  -0.407  15.5464  -0.8393   -5.2177
 58A  CBC  C  CH2    0  -0.239  -0.1098  -3.1688    5.8142
 58A  OBD  O  O2     0  -0.434  -0.9566  -2.0952    5.4330
 58A  CBE  C  C      0   0.589  -1.5622  -1.3402    6.3477
 58A  OCL  O  O      0  -0.481  -1.4556  -1.5152    7.5393
 58A  CBF  C  CH2    0  -0.543  -2.4660  -0.3269    5.7113
 58A  CBG  C  CH2    0  -0.432  -3.9043  -0.8414    5.6163
 58A  CBH  C  CH2    0  -0.433  -4.7527   0.0813    4.7524
 58A  CBI  C  CH2    0  -0.436  -6.1485  -0.4652    4.4714
 58A  CBJ  C  CH2    0  -0.426  -6.9652   0.3700    3.4790
 58A  CBK  C  CH2    0  -0.430  -6.8200  -0.0361    2.0124
 58A  CBL  C  CH2    0  -0.507  -5.4022   0.0656    1.4455
 58A  CBM  C  C1     0  -0.188  -5.3473  -0.2468   -0.0150
 58A  CBN  C  C1     0  -0.215  -4.9631   0.5989   -0.9669
 58A  CBO  C  CH2    0  -0.477  -4.9083   0.2854   -2.4291
 58A  CBP  C  CH2    0  -0.413  -5.8579   1.1515   -3.2576
 58A  CBQ  C  CH2    0  -0.413  -5.7566   0.8785   -4.7530
 58A  CBR  C  CH2    0  -0.411  -6.7069   1.7282   -5.5878
 58A  CBS  C  CH2    0  -0.411  -6.5964   1.4581   -7.0835
 58A  CBT  C  CH2    0  -0.406  -7.5456   2.3047   -7.9226
 58A  H1   H  HNH2   0   0.401  -9.1363  -4.1519    2.4450
 58A  H2   H  HNH2   0   0.413  -9.0670  -4.5216    4.1275
 58A  H3   H  HCR6   0   0.286  -6.9427  -4.6543    5.3580
 58A  H4   H  HCR6   0   0.316  -4.4999  -4.3339    5.1437
 58A  H5   H  HCR5   0   0.235  -2.7885  -3.9165    4.0874
 58A  H6   H  HCR5   0   0.241  -2.9471  -5.2957    1.5855
 58A  H7   H  HOH1   0   0.445  -0.4720  -5.0143    2.3552
 58A  H8   H  HCR5   0   0.249  -2.4197  -3.3593    0.3029
 58A  H9   H  HOH1   0   0.464  -0.5184  -4.4105   -0.0805
 58A  H10  H  HCR5   0   0.270  -0.8294  -2.2960    2.6836
 58A  H11  H  HCH2   0   0.217  -0.7988  -1.0310    0.5406
 58A  H12  H  HCH2   0   0.228  -2.5631  -0.9167    0.5905
 58A  H15  H  HCH2   0   0.230   2.9130  -1.9258    6.4815
 58A  H16  H  HCH2   0   0.232   1.3212  -1.2877    6.8456
 58A  H17  H  HCH1   0   0.247   1.8860  -3.7964    5.7595
 58A  H18  H  HCH2   0   0.266   1.9636  -3.2251    1.4067
 58A  H19  H  HCH2   0   0.297   1.7155  -1.5697    1.8797
 58A  H20  H  HCH2   0   0.214   4.2015  -1.1896    1.8829
 58A  H21  H  HCH2   0   0.214   4.4529  -2.8414    1.3565
 58A  H22  H  HCH2   0   0.205   3.1492  -2.3956   -0.7180
 58A  H23  H  HCH2   0   0.220   2.8216  -0.7621   -0.1727
 58A  H24  H  HCH2   0   0.207   5.2501  -0.2380   -0.2112
 58A  H25  H  HCH2   0   0.206   5.6197  -1.8851   -0.6755
 58A  H26  H  HCH2   0   0.207   4.3671  -1.5917   -2.8054
 58A  H27  H  HCH2   0   0.209   3.9505   0.0485   -2.3524
 58A  H28  H  HCH2   0   0.213   6.3502   0.6805   -2.3225
 58A  H29  H  HCH2   0   0.213   6.8122  -0.9663   -2.6972
 58A  H30  H  HCH2   0   0.224   5.6431  -0.8405   -4.8822
 58A  H31  H  HCH2   0   0.222   5.1074   0.7916   -4.5145
 58A  H32  H  H      0   0.224   7.4784   1.6171   -4.5578
 58A  H34  H  H      0   0.224   7.7455  -1.0267   -6.0545
 58A  H36  H  HCH2   0   0.222   9.4026   0.4081   -7.2874
 58A  H37  H  HCH2   0   0.224   9.4434   1.5467   -5.9514
 58A  H38  H  HCH2   0   0.214  10.4635  -0.1875   -4.4913
 58A  H39  H  HCH2   0   0.213  10.3878  -1.3592   -5.7885
 58A  H40  H  HCH2   0   0.209  11.9259   0.0415   -7.1660
 58A  H41  H  HCH2   0   0.208  11.9771   1.2475   -5.8984
 58A  H42  H  HCH2   0   0.207  12.9630  -0.4367   -4.3324
 58A  H43  H  HCH2   0   0.207  12.9203  -1.6435   -5.5982
 58A  H44  H  HCH2   0   0.206  14.4685  -0.2517   -6.9847
 58A  H45  H  HCH2   0   0.206  14.4990   0.9683   -5.7305
 58A  H46  H  HCH2   0   0.206  15.4716  -0.6977   -4.1336
 58A  H47  H  HCH2   0   0.206  15.4448  -1.9172   -5.3876
 58A  H49  H  HCH2   0   0.251  -0.4826  -4.0632    5.3111
 58A  H50  H  HCH2   0   0.247  -0.1421  -3.3442    6.8902
 58A  H51  H  HCH2   0   0.234  -2.4360   0.5835    6.3101
 58A  H52  H  HCH2   0   0.293  -2.1071  -0.0906    4.7125
 58A  H53  H  HCH2   0   0.230  -3.9029  -1.8340    5.1645
 58A  H54  H  HCH2   0   0.214  -4.3403  -0.9493    6.6139
 58A  H55  H  HCH2   0   0.206  -4.8386   1.0629    5.2317
 58A  H56  H  HCH2   0   0.243  -4.2179   0.2461    3.8156
 58A  H57  H  HCH2   0   0.220  -6.0694  -1.4915    4.0980
 58A  H58  H  HCH2   0   0.213  -6.6912  -0.5392    5.4188
 58A  H59  H  HCH2   0   0.220  -8.0257   0.2988    3.7361
 58A  H60  H  HCH2   0   0.207  -6.7038   1.4283    3.5921
 58A  H61  H  HCH2   0   0.215  -7.1753  -1.0653    1.8901
 58A  H62  H  HCH2   0   0.212  -7.4873   0.5899    1.4116
 58A  H63  H  HCH2   0   0.208  -5.0013   1.0678    1.6277
 58A  H64  H  HCH2   0   0.263  -4.7489  -0.6366    1.9697
 58A  H65  H  H      0   0.221  -5.6388  -1.2576   -0.2924
 58A  H67  H  H      0   0.217  -4.6633   1.6070   -0.6836
 58A  H69  H  HCH2   0   0.219  -3.8867   0.4397   -2.7958
 58A  H70  H  HCH2   0   0.222  -5.1401  -0.7715   -2.5921
 58A  H71  H  HCH2   0   0.212  -6.8854   0.9797   -2.9205
 58A  H72  H  HCH2   0   0.211  -5.6459   2.2088   -3.0660
 58A  H73  H  HCH2   0   0.207  -4.7269   1.0561   -5.0832
 58A  H74  H  HCH2   0   0.207  -5.9576  -0.1817   -4.9424
 58A  H75  H  HCH2   0   0.206  -7.7369   1.5469   -5.2612
 58A  H76  H  HCH2   0   0.206  -6.5092   2.7885   -5.3956
 58A  H77  H  HCH2   0   0.206  -5.5660   1.6406   -7.4086
 58A  H78  H  HCH2   0   0.206  -6.7916   0.3972   -7.2754
 58A  H79  H  HCH2   0   0.205  -8.5771   2.1184   -7.6028
 58A  H80  H  HCH2   0   0.205  -7.3545   3.3657   -7.7271
 58A  C1   C  CH2    0  -0.418  16.9211  -0.3832   -5.6908
 58A  C2   C  CH3    0  -0.663  18.0596  -1.1165   -4.9953
 58A  C3   C  CH2    0  -0.419  -7.4267   2.0402   -9.4188
 58A  C4   C  CH3    0  -0.663  -8.3781   2.8897  -10.2502
 58A  H33  H  HCH2   0   0.210  16.9976  -0.5287   -6.7729
 58A  H35  H  HCH2   0   0.210  17.0212   0.6937   -5.5234
 58A  H48  H  HCH3   0   0.216  18.0022  -2.1921   -5.1728
 58A  H66  H  HCH3   0   0.226  19.0333  -0.7752   -5.3484
 58A  H68  H  HCH3   0   0.216  18.0264  -0.9613   -3.9152
 58A  H81  H  HCH2   0   0.210  -6.3963   2.2267   -9.7376
 58A  H82  H  HCH2   0   0.210  -7.6170   0.9805   -9.6147
 58A  H83  H  HCH3   0   0.215  -8.1990   3.9548  -10.0911
 58A  H84  H  HCH3   0   0.225  -8.2644   2.6929  -11.3170
 58A  H85  H  HCH3   0   0.216  -9.4185   2.6893   -9.9876

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
 58A  O3'  C3'  single  1.405  0.020  1.405
 58A  O2'  C2'  single  1.407  0.020  1.407
 58A  C3'  C2'  single  1.539  0.020  1.539
 58A  C3'  C4'  single  1.528  0.020  1.528
 58A  C2'  C1'  single  1.543  0.020  1.543
 58A  OAX  PAV  deloc   1.496  0.020  1.496
 58A  OAA  CAB  double  1.221  0.020  1.221
 58A  C5'  C4'  single  1.510  0.020  1.510
 58A  C5'  O5'  single  1.410  0.020  1.410
 58A  C4'  O4'  single  1.417  0.020  1.417
 58A  C1'  NAH  single  1.454  0.020  1.454
 58A  C1'  O4'  single  1.396  0.020  1.396
 58A  CAB  NAH  single  1.407  0.020  1.407
 58A  CAB  NAC  single  1.350  0.020  1.350
 58A  NAH  CAG  single  1.355  0.020  1.355
 58A  O5'  PAR  single  1.641  0.020  1.641
 58A  NAC  CAD  double  1.318  0.020  1.318
 58A  CAG  CAF  double  1.346  0.020  1.346
 58A  PAV  OAU  single  1.634  0.020  1.634
 58A  PAV  OAW  deloc   1.499  0.020  1.499
 58A  PAV  OAY  single  1.647  0.020  1.647
 58A  CAD  CAF  single  1.429  0.020  1.429
 58A  CAD  NAE  single  1.333  0.020  1.333
 58A  OAU  PAR  single  1.642  0.020  1.642
 58A  CAZ  OAY  single  1.402  0.020  1.402
 58A  CAZ  CBA  single  1.551  0.020  1.551
 58A  PAR  OAT  deloc   1.500  0.020  1.500
 58A  PAR  OAS  deloc   1.496  0.020  1.496
 58A  CBA  CBC  single  1.513  0.020  1.513
 58A  CBA  OBB  single  1.420  0.020  1.420
 58A  CBC  OBD  single  1.420  0.020  1.420
 58A  OBD  CBE  single  1.332  0.020  1.332
 58A  OBB  CBU  single  1.330  0.020  1.330
 58A  OCK  CBU  double  1.207  0.020  1.207
 58A  OCL  CBE  double  1.209  0.020  1.209
 58A  CBU  CBV  single  1.500  0.020  1.500
 58A  CBE  CBF  single  1.500  0.020  1.500
 58A  CBF  CBG  single  1.531  0.020  1.531
 58A  CBG  CBH  single  1.522  0.020  1.522
 58A  CBV  CBW  single  1.520  0.020  1.520
 58A  CBW  CBX  single  1.523  0.020  1.523
 58A  CBH  CBI  single  1.525  0.020  1.525
 58A  CBI  CBJ  single  1.533  0.020  1.533
 58A  CBX  CBY  single  1.524  0.020  1.524
 58A  CBY  CBZ  single  1.523  0.020  1.523
 58A  CBK  CBJ  single  1.529  0.020  1.529
 58A  CBK  CBL  single  1.530  0.020  1.530
 58A  CBZ  CCA  single  1.524  0.020  1.524
 58A  CBL  CBM  single  1.494  0.020  1.494
 58A  CBM  CBN  double  1.330  0.020  1.330
 58A  CCA  CCB  single  1.530  0.020  1.530
 58A  CBN  CBO  single  1.496  0.020  1.496
 58A  CBO  CBP  single  1.529  0.020  1.529
 58A  CCB  CCC  single  1.496  0.020  1.496
 58A  CCC  CCD  double  1.330  0.020  1.330
 58A  CBP  CBQ  single  1.523  0.020  1.523
 58A  CBQ  CBR  single  1.524  0.020  1.524
 58A  CCE  CCD  single  1.496  0.020  1.496
 58A  CCE  CCF  single  1.530  0.020  1.530
 58A  CBR  CBS  single  1.524  0.020  1.524
 58A  CCF  CCG  single  1.523  0.020  1.523
 58A  CCG  CCH  single  1.523  0.020  1.523
 58A  CBS  CBT  single  1.524  0.020  1.524
 58A  CCH  CCI  single  1.523  0.020  1.523
 58A  CCI  CCJ  single  1.523  0.020  1.523
 58A  NAE  H1   single  0.860  0.020  1.020
 58A  NAE  H2   single  0.860  0.020  1.020
 58A  CAF  H3   single  0.930  0.020  1.080
 58A  CAG  H4   single  0.930  0.020  1.080
 58A  C1'  H5   single  0.970  0.020  1.090
 58A  C2'  H6   single  0.970  0.020  1.090
 58A  O2'  H7   single  0.850  0.020  0.980
 58A  C3'  H8   single  0.970  0.020  1.090
 58A  O3'  H9   single  0.850  0.020  0.980
 58A  C4'  H10  single  0.970  0.020  1.090
 58A  C5'  H11  single  0.970  0.020  1.090
 58A  C5'  H12  single  0.970  0.020  1.090
 58A  CAZ  H15  single  0.970  0.020  1.090
 58A  CAZ  H16  single  0.970  0.020  1.090
 58A  CBA  H17  single  0.970  0.020  1.090
 58A  CBV  H18  single  0.970  0.020  1.090
 58A  CBV  H19  single  0.970  0.020  1.090
 58A  CBW  H20  single  0.970  0.020  1.090
 58A  CBW  H21  single  0.970  0.020  1.090
 58A  CBX  H22  single  0.970  0.020  1.090
 58A  CBX  H23  single  0.970  0.020  1.090
 58A  CBY  H24  single  0.970  0.020  1.090
 58A  CBY  H25  single  0.970  0.020  1.090
 58A  CBZ  H26  single  0.970  0.020  1.090
 58A  CBZ  H27  single  0.970  0.020  1.090
 58A  CCA  H28  single  0.970  0.020  1.090
 58A  CCA  H29  single  0.970  0.020  1.090
 58A  CCB  H30  single  0.970  0.020  1.090
 58A  CCB  H31  single  0.970  0.020  1.090
 58A  CCC  H32  single  0.930  0.020  1.080
 58A  CCD  H34  single  0.930  0.020  1.080
 58A  CCE  H36  single  0.970  0.020  1.090
 58A  CCE  H37  single  0.970  0.020  1.090
 58A  CCF  H38  single  0.970  0.020  1.090
 58A  CCF  H39  single  0.970  0.020  1.090
 58A  CCG  H40  single  0.970  0.020  1.090
 58A  CCG  H41  single  0.970  0.020  1.090
 58A  CCH  H42  single  0.970  0.020  1.090
 58A  CCH  H43  single  0.970  0.020  1.090
 58A  CCI  H44  single  0.970  0.020  1.090
 58A  CCI  H45  single  0.970  0.020  1.090
 58A  CCJ  H46  single  0.970  0.020  1.090
 58A  CCJ  H47  single  0.970  0.020  1.090
 58A  CBC  H49  single  0.970  0.020  1.090
 58A  CBC  H50  single  0.970  0.020  1.090
 58A  CBF  H51  single  0.970  0.020  1.090
 58A  CBF  H52  single  0.970  0.020  1.090
 58A  CBG  H53  single  0.970  0.020  1.090
 58A  CBG  H54  single  0.970  0.020  1.090
 58A  CBH  H55  single  0.970  0.020  1.090
 58A  CBH  H56  single  0.970  0.020  1.090
 58A  CBI  H57  single  0.970  0.020  1.090
 58A  CBI  H58  single  0.970  0.020  1.090
 58A  CBJ  H59  single  0.970  0.020  1.090
 58A  CBJ  H60  single  0.970  0.020  1.090
 58A  CBK  H61  single  0.970  0.020  1.090
 58A  CBK  H62  single  0.970  0.020  1.090
 58A  CBL  H63  single  0.970  0.020  1.090
 58A  CBL  H64  single  0.970  0.020  1.090
 58A  CBM  H65  single  0.930  0.020  1.080
 58A  CBN  H67  single  0.930  0.020  1.080
 58A  CBO  H69  single  0.970  0.020  1.090
 58A  CBO  H70  single  0.970  0.020  1.090
 58A  CBP  H71  single  0.970  0.020  1.090
 58A  CBP  H72  single  0.970  0.020  1.090
 58A  CBQ  H73  single  0.970  0.020  1.090
 58A  CBQ  H74  single  0.970  0.020  1.090
 58A  CBR  H75  single  0.970  0.020  1.090
 58A  CBR  H76  single  0.970  0.020  1.090
 58A  CBS  H77  single  0.970  0.020  1.090
 58A  CBS  H78  single  0.970  0.020  1.090
 58A  CBT  H79  single  0.970  0.020  1.090
 58A  CBT  H80  single  0.970  0.020  1.090
 58A  CCJ  C1   single  1.524  0.020  1.524
 58A  C1   C2   single  1.522  0.020  1.522
 58A  CBT  C3   single  1.524  0.020  1.524
 58A  C3   C4   single  1.523  0.020  1.523
 58A  C1   H33  single  0.970  0.020  1.090
 58A  C1   H35  single  0.970  0.020  1.090
 58A  C2   H48  single  0.970  0.020  1.090
 58A  C2   H66  single  0.970  0.020  1.090
 58A  C2   H68  single  0.970  0.020  1.090
 58A  C3   H81  single  0.970  0.020  1.090
 58A  C3   H82  single  0.970  0.020  1.090
 58A  C4   H83  single  0.970  0.020  1.090
 58A  C4   H84  single  0.970  0.020  1.090
 58A  C4   H85  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
 58A  NAH  CAB  NAC  118.04  3.000
 58A  NAC  CAB  OAA  122.66  3.000
 58A  NAH  CAB  OAA  119.29  3.000
 58A  CAD  NAC  CAB  121.32  3.000
 58A  CAF  CAD  NAE  119.58  3.000
 58A  NAE  CAD  NAC  118.34  3.000
 58A  CAF  CAD  NAC  122.08  3.000
 58A  H2   NAE  H1   118.10  3.000
 58A  H2   NAE  CAD  121.66  3.000
 58A  H1   NAE  CAD  120.16  3.000
 58A  H3   CAF  CAG  121.30  3.000
 58A  H3   CAF  CAD  122.52  3.000
 58A  CAG  CAF  CAD  116.16  3.000
 58A  H4   CAG  NAH  116.37  3.000
 58A  H4   CAG  CAF  121.56  3.000
 58A  NAH  CAG  CAF  122.07  3.000
 58A  C1'  NAH  CAG  118.93  3.000
 58A  CAG  NAH  CAB  120.19  3.000
 58A  C1'  NAH  CAB  120.86  3.000
 58A  H5   C1'  C2'  107.12  3.000
 58A  H5   C1'  O4'  110.72  3.000
 58A  C2'  C1'  O4'  107.80  3.000
 58A  H5   C1'  NAH  105.19  3.000
 58A  O4'  C1'  NAH  109.34  3.000
 58A  C2'  C1'  NAH  116.61  3.000
 58A  C4'  O4'  C1'  109.10  3.000
 58A  H6   C2'  C3'  112.60  3.000
 58A  H6   C2'  O2'  109.94  3.000
 58A  C3'  C2'  O2'  110.66  3.000
 58A  H6   C2'  C1'  112.06  3.000
 58A  C3'  C2'  C1'  102.38  3.000
 58A  O2'  C2'  C1'  108.96  3.000
 58A  H7   O2'  C2'  106.78  3.000
 58A  H8   C3'  C4'  109.80  3.000
 58A  H8   C3'  O3'  111.67  3.000
 58A  C4'  C3'  O3'  110.79  3.000
 58A  H8   C3'  C2'  109.31  3.000
 58A  C4'  C3'  C2'  102.05  3.000
 58A  O3'  C3'  C2'  112.79  3.000
 58A  H9   O3'  C3'  108.76  3.000
 58A  H10  C4'  C5'  109.58  3.000
 58A  H10  C4'  C3'  109.86  3.000
 58A  C5'  C4'  C3'  112.96  3.000
 58A  H10  C4'  O4'  110.33  3.000
 58A  C5'  C4'  O4'  110.67  3.000
 58A  C3'  C4'  O4'  103.30  3.000
 58A  H12  C5'  H11  107.75  3.000
 58A  H12  C5'  O5'  107.65  3.000
 58A  H11  C5'  O5'  111.23  3.000
 58A  H12  C5'  C4'  109.33  3.000
 58A  H11  C5'  C4'  107.70  3.000
 58A  O5'  C5'  C4'  113.04  3.000
 58A  PAR  O5'  C5'  122.56  3.000
 58A  OAU  PAR  OAS  109.96  3.000
 58A  OAS  PAR  OAT  121.39  3.000
 58A  OAU  PAR  OAT  108.84  3.000
 58A  OAS  PAR  O5'  105.13  3.000
 58A  OAT  PAR  O5'  109.46  3.000
 58A  OAU  PAR  O5'   99.87  3.000
 58A  PAV  OAU  PAR  125.31  3.000
 58A  OAY  PAV  OAW  108.98  3.000
 58A  OAY  PAV  OAX  104.94  3.000
 58A  OAW  PAV  OAX  121.12  3.000
 58A  OAY  PAV  OAU   99.95  3.000
 58A  OAW  PAV  OAU  109.91  3.000
 58A  OAX  PAV  OAU  109.75  3.000
 58A  CAZ  OAY  PAV  124.41  3.000
 58A  H16  CAZ  H15  106.78  3.000
 58A  H16  CAZ  CBA  109.65  3.000
 58A  H15  CAZ  CBA  108.33  3.000
 58A  H16  CAZ  OAY  111.61  3.000
 58A  H15  CAZ  OAY  107.06  3.000
 58A  CBA  CAZ  OAY  113.13  3.000
 58A  H17  CBA  CBC  105.57  3.000
 58A  H17  CBA  OBB  110.08  3.000
 58A  CBC  CBA  OBB  107.45  3.000
 58A  H17  CBA  CAZ  108.49  3.000
 58A  OBB  CBA  CAZ  110.89  3.000
 58A  CBC  CBA  CAZ  114.21  3.000
 58A  CBU  OBB  CBA  118.23  3.000
 58A  CBV  CBU  OCK  125.28  3.000
 58A  CBV  CBU  OBB  111.65  3.000
 58A  OCK  CBU  OBB  123.06  3.000
 58A  H19  CBV  H18  105.45  3.000
 58A  H19  CBV  CBW  110.11  3.000
 58A  H18  CBV  CBW  110.61  3.000
 58A  H19  CBV  CBU  108.65  3.000
 58A  H18  CBV  CBU  108.16  3.000
 58A  CBW  CBV  CBU  113.53  3.000
 58A  H21  CBW  H20  106.40  3.000
 58A  H21  CBW  CBX  109.63  3.000
 58A  H20  CBW  CBX  109.18  3.000
 58A  H21  CBW  CBV  110.42  3.000
 58A  H20  CBW  CBV  109.48  3.000
 58A  CBX  CBW  CBV  111.59  3.000
 58A  H23  CBX  H22  106.26  3.000
 58A  H23  CBX  CBY  109.71  3.000
 58A  H22  CBX  CBY  109.42  3.000
 58A  H23  CBX  CBW  109.16  3.000
 58A  H22  CBX  CBW  109.49  3.000
 58A  CBY  CBX  CBW  112.59  3.000
 58A  H25  CBY  H24  106.05  3.000
 58A  H25  CBY  CBZ  109.11  3.000
 58A  H24  CBY  CBZ  109.52  3.000
 58A  H25  CBY  CBX  109.22  3.000
 58A  H24  CBY  CBX  109.08  3.000
 58A  CBZ  CBY  CBX  113.60  3.000
 58A  H27  CBZ  H26  106.16  3.000
 58A  H27  CBZ  CCA  109.34  3.000
 58A  H26  CBZ  CCA  109.37  3.000
 58A  H27  CBZ  CBY  109.67  3.000
 58A  H26  CBZ  CBY  109.32  3.000
 58A  CCA  CBZ  CBY  112.77  3.000
 58A  H29  CCA  H28  106.18  3.000
 58A  H29  CCA  CCB  108.68  3.000
 58A  H28  CCA  CCB  109.57  3.000
 58A  H29  CCA  CBZ  109.54  3.000
 58A  H28  CCA  CBZ  109.27  3.000
 58A  CCB  CCA  CBZ  113.34  3.000
 58A  H31  CCB  H30  106.69  3.000
 58A  H31  CCB  CCC  109.75  3.000
 58A  H30  CCB  CCC  110.03  3.000
 58A  H31  CCB  CCA  108.98  3.000
 58A  H30  CCB  CCA  109.40  3.000
 58A  CCC  CCB  CCA  111.85  3.000
 58A  H32  CCC  CCD  118.77  3.000
 58A  H32  CCC  CCB  116.00  3.000
 58A  CCD  CCC  CCB  125.18  3.000
 58A  H34  CCD  CCE  116.05  3.000
 58A  H34  CCD  CCC  118.82  3.000
 58A  CCE  CCD  CCC  125.08  3.000
 58A  H37  CCE  H36  106.61  3.000
 58A  H37  CCE  CCF  109.37  3.000
 58A  H36  CCE  CCF  108.88  3.000
 58A  H37  CCE  CCD  110.02  3.000
 58A  H36  CCE  CCD  109.88  3.000
 58A  CCF  CCE  CCD  111.93  3.000
 58A  H39  CCF  H38  106.06  3.000
 58A  H39  CCF  CCG  109.42  3.000
 58A  H38  CCF  CCG  109.50  3.000
 58A  H39  CCF  CCE  109.54  3.000
 58A  H38  CCF  CCE  108.76  3.000
 58A  CCG  CCF  CCE  113.30  3.000
 58A  H41  CCG  H40  106.03  3.000
 58A  H41  CCG  CCH  109.35  3.000
 58A  H40  CCG  CCH  109.52  3.000
 58A  H41  CCG  CCF  109.32  3.000
 58A  H40  CCG  CCF  109.50  3.000
 58A  CCH  CCG  CCF  112.88  3.000
 58A  H43  CCH  H42  105.93  3.000
 58A  H43  CCH  CCI  109.31  3.000
 58A  H42  CCH  CCI  109.26  3.000
 58A  H43  CCH  CCG  109.40  3.000
 58A  H42  CCH  CCG  109.15  3.000
 58A  CCI  CCH  CCG  113.52  3.000
 58A  H45  CCI  H44  105.98  3.000
 58A  H45  CCI  CCJ  109.36  3.000
 58A  H44  CCI  CCJ  109.39  3.000
 58A  H45  CCI  CCH  109.30  3.000
 58A  H44  CCI  CCH  109.43  3.000
 58A  CCJ  CCI  CCH  113.12  3.000
 58A  C1   CCJ  H47  109.27  3.000
 58A  C1   CCJ  H46  109.27  3.000
 58A  H47  CCJ  H46  105.91  3.000
 58A  C1   CCJ  CCI  113.46  3.000
 58A  H47  CCJ  CCI  109.38  3.000
 58A  H46  CCJ  CCI  109.27  3.000
 58A  H50  CBC  H49  108.23  3.000
 58A  H50  CBC  OBD  111.65  3.000
 58A  H49  CBC  OBD  106.99  3.000
 58A  H50  CBC  CBA  108.62  3.000
 58A  H49  CBC  CBA  109.49  3.000
 58A  OBD  CBC  CBA  111.79  3.000
 58A  CBE  OBD  CBC  121.04  3.000
 58A  CBF  CBE  OCL  124.69  3.000
 58A  CBF  CBE  OBD  111.45  3.000
 58A  OCL  CBE  OBD  123.69  3.000
 58A  H52  CBF  H51  108.30  3.000
 58A  H52  CBF  CBG  109.04  3.000
 58A  H51  CBF  CBG  109.92  3.000
 58A  H52  CBF  CBE  109.74  3.000
 58A  H51  CBF  CBE  108.34  3.000
 58A  CBG  CBF  CBE  111.44  3.000
 58A  H54  CBG  H53  106.77  3.000
 58A  H54  CBG  CBH  110.80  3.000
 58A  H53  CBG  CBH  108.50  3.000
 58A  H54  CBG  CBF  110.55  3.000
 58A  H53  CBG  CBF  109.29  3.000
 58A  CBH  CBG  CBF  110.81  3.000
 58A  H56  CBH  H55  106.18  3.000
 58A  H56  CBH  CBI  110.15  3.000
 58A  H55  CBH  CBI  109.26  3.000
 58A  H56  CBH  CBG  107.80  3.000
 58A  H55  CBH  CBG  109.78  3.000
 58A  CBI  CBH  CBG  113.42  3.000
 58A  H58  CBI  H57  105.52  3.000
 58A  H58  CBI  CBJ  109.46  3.000
 58A  H57  CBI  CBJ  109.17  3.000
 58A  H58  CBI  CBH  108.58  3.000
 58A  H57  CBI  CBH  109.42  3.000
 58A  CBJ  CBI  CBH  114.31  3.000
 58A  H60  CBJ  H59  105.66  3.000
 58A  H60  CBJ  CBK  109.45  3.000
 58A  H59  CBJ  CBK  107.48  3.000
 58A  H60  CBJ  CBI  109.40  3.000
 58A  H59  CBJ  CBI  109.21  3.000
 58A  CBK  CBJ  CBI  115.20  3.000
 58A  H62  CBK  H61  106.15  3.000
 58A  H62  CBK  CBL  108.87  3.000
 58A  H61  CBK  CBL  108.76  3.000
 58A  H62  CBK  CBJ  108.47  3.000
 58A  H61  CBK  CBJ  109.02  3.000
 58A  CBL  CBK  CBJ  115.20  3.000
 58A  H64  CBL  H63  106.82  3.000
 58A  H64  CBL  CBM  108.20  3.000
 58A  H63  CBL  CBM  109.92  3.000
 58A  H64  CBL  CBK  109.47  3.000
 58A  H63  CBL  CBK  109.79  3.000
 58A  CBM  CBL  CBK  112.47  3.000
 58A  H65  CBM  CBN  119.05  3.000
 58A  H65  CBM  CBL  115.70  3.000
 58A  CBN  CBM  CBL  125.25  3.000
 58A  H67  CBN  CBO  115.97  3.000
 58A  H67  CBN  CBM  118.80  3.000
 58A  CBO  CBN  CBM  125.22  3.000
 58A  H70  CBO  H69  106.47  3.000
 58A  H70  CBO  CBP  109.56  3.000
 58A  H69  CBO  CBP  108.53  3.000
 58A  H70  CBO  CBN  109.88  3.000
 58A  H69  CBO  CBN  109.36  3.000
 58A  CBP  CBO  CBN  112.83  3.000
 58A  H72  CBP  H71  106.21  3.000
 58A  H72  CBP  CBQ  109.38  3.000
 58A  H71  CBP  CBQ  109.67  3.000
 58A  H72  CBP  CBO  109.37  3.000
 58A  H71  CBP  CBO  109.09  3.000
 58A  CBQ  CBP  CBO  112.90  3.000
 58A  H74  CBQ  H73  106.09  3.000
 58A  H74  CBQ  CBR  109.30  3.000
 58A  H73  CBQ  CBR  109.30  3.000
 58A  H74  CBQ  CBP  109.32  3.000
 58A  H73  CBQ  CBP  109.22  3.000
 58A  CBR  CBQ  CBP  113.35  3.000
 58A  H76  CBR  H75  106.10  3.000
 58A  H76  CBR  CBS  109.31  3.000
 58A  H75  CBR  CBS  109.35  3.000
 58A  H76  CBR  CBQ  109.33  3.000
 58A  H75  CBR  CBQ  109.31  3.000
 58A  CBS  CBR  CBQ  113.19  3.000
 58A  H78  CBS  H77  106.07  3.000
 58A  H78  CBS  CBT  109.30  3.000
 58A  H77  CBS  CBT  109.26  3.000
 58A  H78  CBS  CBR  109.30  3.000
 58A  H77  CBS  CBR  109.26  3.000
 58A  CBT  CBS  CBR  113.38  3.000
 58A  C3   CBT  H80  109.24  3.000
 58A  C3   CBT  H79  109.29  3.000
 58A  H80  CBT  H79  106.07  3.000
 58A  C3   CBT  CBS  113.30  3.000
 58A  H80  CBT  CBS  109.34  3.000
 58A  H79  CBT  CBS  109.34  3.000
 58A  H35  C1   H33  106.00  3.000
 58A  H35  C1   C2   109.62  3.000
 58A  H33  C1   C2   109.60  3.000
 58A  H35  C1   CCJ  109.24  3.000
 58A  H33  C1   CCJ  109.28  3.000
 58A  C2   C1   CCJ  112.87  3.000
 58A  H68  C2   H66  107.64  3.000
 58A  H68  C2   H48  107.42  3.000
 58A  H66  C2   H48  107.62  3.000
 58A  H68  C2   C1   111.15  3.000
 58A  H66  C2   C1   111.66  3.000
 58A  H48  C2   C1   111.16  3.000
 58A  H82  C3   H81  106.06  3.000
 58A  H82  C3   C4   109.50  3.000
 58A  H81  C3   C4   109.52  3.000
 58A  H82  C3   CBT  109.28  3.000
 58A  H81  C3   CBT  109.26  3.000
 58A  C4   C3   CBT  112.99  3.000
 58A  H85  C4   H84  107.55  3.000
 58A  H85  C4   H83  107.49  3.000
 58A  H84  C4   H83  107.55  3.000
 58A  H85  C4   C3   111.21  3.000
 58A  H84  C4   C3   111.61  3.000
 58A  H83  C4   C3   111.23  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
 58A  CONST_01  CAF  CAD  NAC  CAB     0.00   0.0  0
 58A  CONST_02  C1'  NAH  CAB  NAC   180.00   0.0  0
 58A  CONST_03  CAG  NAH  CAB  NAC     0.00   0.0  0
 58A  CONST_04  NAH  CAB  NAC  CAD     0.00   0.0  0
 58A  CONST_05  C1'  NAH  CAB  OAA     0.00   0.0  0
 58A  CONST_06  CAG  NAH  CAB  OAA   180.00   0.0  0
 58A  CONST_07  CAD  NAC  CAB  OAA   180.00   0.0  0
 58A  CONST_08  NAE  CAD  NAC  CAB   180.00   0.0  0
 58A  CONST_09  H1   NAE  CAD  NAC     0.00   0.0  0
 58A  CONST_10  H2   NAE  CAD  NAC   180.00   0.0  0
 58A  Var_01    CCE  CCD  CCC  CCB  -175.45   0.0  2
 58A  Var_02    CBO  CBN  CBM  CBL   180.00   0.0  2
 58A  Var_03    OAU  PAR  O5'  C5'   -83.92  30.0  3
 58A  Var_04    OAX  PAV  OAU  PAR   -34.46  30.0  1
 58A  Var_05    CBA  CAZ  OAY  PAV    99.17  30.0  1
 58A  Var_06    OCK  CBU  OBB  CBA    15.48  30.0  3
 58A  Var_07    CBW  CBV  CBU  OBB   166.96  30.0  3
 58A  Var_08    CBX  CBW  CBV  CBU  -178.19  30.0  3
 58A  Var_09    CBY  CBX  CBW  CBV   176.81  30.0  3
 58A  Var_10    CBZ  CBY  CBX  CBW   176.91  30.0  3
 58A  Var_11    CCA  CBZ  CBY  CBX   178.54  30.0  3
 58A  Var_12    CCB  CCA  CBZ  CBY   176.31  30.0  3
 58A  Var_13    CCC  CCB  CCA  CBZ   177.37  30.0  3
 58A  Var_14    CCD  CCC  CCB  CCA   109.45  30.0  3
 58A  Var_15    CCF  CCE  CCD  CCC   109.58  30.0  2
 58A  Var_16    CCG  CCF  CCE  CCD   177.96  30.0  3
 58A  Var_17    CCH  CCG  CCF  CCE   177.67  30.0  3
 58A  Var_18    CCI  CCH  CCG  CCF  -179.61  30.0  3
 58A  Var_19    CCJ  CCI  CCH  CCG   179.08  30.0  3
 58A  Var_20    C1   CCJ  CCI  CCH  -179.80  30.0  3
 58A  Var_21    C2   C1   CCJ  CCI   179.73  30.0  3
 58A  Var_22    OCL  CBE  OBD  CBC    -0.97  30.0  3
 58A  Var_23    CBG  CBF  CBE  OBD    94.00  30.0  3
 58A  Var_24    CBH  CBG  CBF  CBE  -169.84  30.0  3
 58A  Var_25    CBI  CBH  CBG  CBF   172.69  30.0  3
 58A  Var_26    CBJ  CBI  CBH  CBG  -173.58  30.0  3
 58A  Var_27    CBK  CBJ  CBI  CBH    90.67  30.0  3
 58A  Var_28    CBL  CBK  CBJ  CBI   -60.85  30.0  1
 58A  Var_29    CBM  CBL  CBK  CBJ  -175.73  30.0  3
 58A  Var_30    CBN  CBM  CBL  CBK   118.02  30.0  3
 58A  Var_31    CBP  CBO  CBN  CBM   117.24  30.0  3
 58A  Var_32    CBQ  CBP  CBO  CBN   177.34  30.0  3
 58A  Var_33    CBR  CBQ  CBP  CBO   179.53  30.0  3
 58A  Var_34    CBS  CBR  CBQ  CBP   179.65  30.0  3
 58A  Var_35    CBT  CBS  CBR  CBQ   179.96  30.0  3
 58A  Var_36    C3   CBT  CBS  CBR   179.59  30.0  3
 58A  Var_37    C4   C3   CBT  CBS   180.00  30.0  3
 58A  Var_38    H11  C5'  O5'  PAR   -22.41  30.0  2
 58A  Var_39    H48  C2   C1   CCJ    59.80  30.0  3
 58A  Var_40    H49  CBC  OBD  CBE   125.43  30.0  1
 58A  Var_41    H83  C4   C3   CBT    59.07  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
 58A  chir_01  C1'  C2'  NAH  O4'  positiv
 58A  chir_02  C2'  O2'  C3'  C1'  positiv
 58A  chir_03  C3'  O3'  C2'  C4'  negativ
 58A  chir_04  C4'  O4'  C3'  C5'  negativ
 58A  chir_07  CBA  CAZ  CBC  OBB  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
 58A  plan-1  OAA  0.020
 58A  plan-1  CAB  0.020
 58A  plan-1  NAC  0.020
 58A  plan-1  CAD  0.020
 58A  plan-1  NAE  0.020
 58A  plan-1  CAF  0.020
 58A  plan-1  CAG  0.020
 58A  plan-1  NAH  0.020
 58A  plan-1  C1'  0.020
 58A  plan-1  H1   0.020
 58A  plan-1  H2   0.020
 58A  plan-1  H3   0.020
 58A  plan-1  H4   0.020
 58A  plan-2  OBB  0.020
 58A  plan-2  CBU  0.020
 58A  plan-2  OCK  0.020
 58A  plan-2  CBV  0.020
 58A  plan-3  OBD  0.020
 58A  plan-3  CBE  0.020
 58A  plan-3  OCL  0.020
 58A  plan-3  CBF  0.020
 58A  plan-4  CBL  0.020
 58A  plan-4  CBM  0.020
 58A  plan-4  CBN  0.020
 58A  plan-4  CBO  0.020
 58A  plan-4  H65  0.020
 58A  plan-4  H67  0.020
 58A  plan-5  CCB  0.020
 58A  plan-5  CCC  0.020
 58A  plan-5  CCD  0.020
 58A  plan-5  CCE  0.020
 58A  plan-5  H32  0.020
 58A  plan-5  H34  0.020

